#------------------------------------------------------------------------------
#$Date: 2025-08-19 22:06:29 +0200 (Tue 19 de Aug de 2025) $
#$Revision: 301812 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/51/4025189.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4025189
loop_
_publ_author_name
'Artem A. Kulago'
'Emile M. Mes'
'Martin Klok'
'Auke Meetsma'
'Albert M. Brouwer'
'Ben L. Feringa'
_publ_contact_author_address
;
     Crystal Structure Center,
     Chemical Physics,
     Materials Science Center,
     University of Groningen,
     Nijenborgh 4,
     NL-9747 AG Groningen,
     The Netherlands.
;
_publ_contact_author_email       A.Meetsma@rug.nl
_publ_contact_author_fax         '+31 50 3634441'
_publ_contact_author_name
;
   Drs. A. Meetsma
;
_publ_contact_author_phone       '+31 50 3634368'
_publ_section_title
;
 Ultrafast Light-Driven Nanomotors Based on an Acridane Stator
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              666
_journal_page_last               679
_journal_paper_doi               10.1021/jo902207x
_journal_volume                  75
_journal_year                    2010
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C33 H31 N O3'
_chemical_formula_sum            'C33 H31 N O3'
_chemical_formula_weight         489.61
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   direct
_audit_creation_date             '2006-09-08  08:59:23'
_audit_creation_method
;
 PLATON <TABLE ACC> option    (version :: 210806)
 SHELXL97-2 & Manual Editing
;
_audit_update_record
;
?

2009-09-14 # Formatted by publCIF
;
_cell_angle_alpha                90
_cell_angle_beta                 95.108(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   9.020(2)
_cell_length_b                   18.831(3)
_cell_length_c                   30.265(5)
_cell_measurement_reflns_used    5340
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      2.51
_cell_volume                     5120.3(16)
_computing_cell_refinement       'SAINTPLUS, Version 6.02A, (Bruker, 2001)'
_computing_data_collection       'SMART, Version 5.624, (Bruker, 2001)'
_computing_data_reduction        'XPREP, Version 5.1/NT, (Bruker, 2001)'
_computing_molecular_graphics
;
 PLUTO (Meetsma, 2006)
 PLATON (Spek, 2003)
;
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution
;
 SIR2004 (Burla et al., 2005)
;
_diffrn_ambient_temperature      100(1)
_diffrn_detector_area_resol_mean 66.06
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type
;
  Bruker Smart Apex; CCD area detector
;
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_detector
;
  CCD area-detector
;
_diffrn_radiation_monochromator  'parallel mounted graphite'
_diffrn_radiation_source         'fine focus sealed Siemens Mo tube '
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0772
_diffrn_reflns_av_sigmaI/netI    0.0834
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            39203
_diffrn_reflns_reduction_process
;
 Intensity data were corrected for Lorentz and polarization
  effects, decay and absorption and reduced to F~o~^2^
  using SAINT (Bruker, 2000) and SADABS (Sheldrick, 2001)
;
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         2.55
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.081
_exptl_absorpt_correction_T_max  0.9968
_exptl_absorpt_correction_T_min  0.9665
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS, Sheldrick, Bruker, 2001))'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.270
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2080
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.035
_refine_diff_density_max         0.212
_refine_diff_density_min         -0.245
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     915
_refine_ls_number_reflns         10011
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0938
_refine_ls_R_factor_gt           0.0502
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0506P)²+0.1669P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1027
_refine_ls_wR_factor_ref         0.1176
_reflns_number_gt                6490
_reflns_number_total             10011
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            jo902207x_si_001.cif
_cod_data_source_block           DATNAM
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-Scan'
changed to 'multi-scan' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4025189
#BEGIN Tags that were not found in dictionaries:
_vrn_publ_code_void_volume       0.0
_vrn_publ_code_squeezed_elec     0.0
_vrn_publ_code_frame_time_sec    30.0
_vrn_publ_code_meas_time_hour    18.0
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
O11 O Uani 0.38383(16) 0.06365(7) 0.48796(5) 1.000 0.0202(5) . .
O12 O Uani 0.40750(15) 0.15907(7) 0.53386(4) 1.000 0.0157(5) . .
O13 O Uani -0.11514(16) 0.33340(7) 0.59494(4) 1.000 0.0192(5) . .
N11 N Uani 0.18207(18) 0.13130(8) 0.50154(5) 1.000 0.0139(5) . .
C11 C Uani 0.0831(2) 0.10080(11) 0.46692(6) 1.000 0.0150(7) . .
C12 C Uani 0.0842(3) 0.02877(11) 0.45749(7) 1.000 0.0181(7) . .
C13 C Uani -0.0206(3) 0.00102(12) 0.42639(7) 1.000 0.0219(7) . .
C14 C Uani -0.1303(3) 0.04406(12) 0.40573(7) 1.000 0.0213(7) . .
C15 C Uani -0.1310(3) 0.11582(11) 0.41467(7) 1.000 0.0180(7) . .
C16 C Uani -0.0217(2) 0.14636(11) 0.44432(6) 1.000 0.0156(7) . .
C17 C Uani -0.0080(2) 0.22323(11) 0.45605(6) 1.000 0.0139(6) . .
C18 C Uani 0.0171(2) 0.23148(10) 0.50469(6) 1.000 0.0130(7) . .
C19 C Uani -0.0590(2) 0.28048(11) 0.52868(7) 1.000 0.0130(6) . .
C110 C Uani -0.0331(2) 0.28392(10) 0.57430(7) 1.000 0.0151(7) . .
C111 C Uani 0.0691(2) 0.23820(11) 0.59690(7) 1.000 0.0164(7) . .
C112 C Uani 0.1409(2) 0.18778(11) 0.57316(7) 1.000 0.0157(7) . .
C113 C Uani 0.1158(2) 0.18435(10) 0.52746(6) 1.000 0.0135(6) . .
C114 C Uani 0.3315(2) 0.11303(11) 0.50652(6) 1.000 0.0144(6) . .
C115 C Uani 0.5622(2) 0.14242(11) 0.55206(7) 1.000 0.0173(7) . .
C116 C Uani 0.6664(3) 0.13462(14) 0.51554(8) 1.000 0.0220(8) . .
C117 C Uani 0.5582(3) 0.07600(12) 0.58012(8) 1.000 0.0221(8) . .
C118 C Uani 0.6015(3) 0.20729(12) 0.58023(8) 1.000 0.0222(8) . .
C119 C Uani -0.0671(3) 0.34892(14) 0.64023(7) 1.000 0.0278(8) . .
C120 C Uani -0.0078(2) 0.27709(11) 0.42643(6) 1.000 0.0143(6) . .
C121 C Uani -0.0594(2) 0.27070(11) 0.37707(7) 1.000 0.0164(7) . .
C122 C Uani -0.1192(3) 0.34526(11) 0.36494(7) 1.000 0.0182(7) . .
C123 C Uani -0.0437(2) 0.39224(11) 0.39986(7) 1.000 0.0164(7) . .
C124 C Uani -0.0417(3) 0.46649(12) 0.39926(7) 1.000 0.0201(7) . .
C125 C Uani 0.0384(3) 0.50159(12) 0.43257(7) 1.000 0.0214(7) . .
C126 C Uani 0.1288(2) 0.46437(11) 0.46562(7) 1.000 0.0170(7) . .
C127 C Uani 0.2270(3) 0.50171(12) 0.49630(7) 1.000 0.0226(8) . .
C128 C Uani 0.3236(3) 0.46673(12) 0.52595(8) 1.000 0.0233(8) . .
C129 C Uani 0.3268(3) 0.39275(12) 0.52614(7) 1.000 0.0208(7) . .
C130 C Uani 0.2307(2) 0.35469(12) 0.49736(7) 1.000 0.0169(7) . .
C131 C Uani 0.1266(2) 0.38857(10) 0.46663(6) 1.000 0.0144(7) . .
C132 C Uani 0.0277(2) 0.35316(10) 0.43398(6) 1.000 0.0140(6) . .
C133 C Uani 0.0683(3) 0.25028(14) 0.34974(8) 1.000 0.0239(8) . .
H12 H Uiso 0.157(2) 0.0004(11) 0.4732(6) 1.000 0.014(6) . .
H13 H Uiso -0.019(2) -0.0498(12) 0.4206(7) 1.000 0.024(6) . .
H14 H Uiso -0.207(2) 0.0259(10) 0.3835(7) 1.000 0.013(5) . .
H15 H Uiso -0.213(2) 0.1434(11) 0.4008(7) 1.000 0.022(6) . .
H19 H Uiso -0.133(2) 0.3125(10) 0.5138(6) 1.000 0.009(5) . .
H111 H Uiso 0.090(2) 0.2419(11) 0.6293(7) 1.000 0.023(6) . .
H112 H Uiso 0.206(2) 0.1557(10) 0.5888(6) 1.000 0.013(5) . .
H116 H Uiso 0.650(3) 0.0907(13) 0.4975(8) 1.000 0.034(7) . .
H116' H Uiso 0.768(3) 0.1344(11) 0.5295(7) 1.000 0.021(6) . .
H116" H Uiso 0.657(2) 0.1771(12) 0.4965(7) 1.000 0.022(6) . .
H117 H Uiso 0.491(3) 0.0823(12) 0.6033(8) 1.000 0.031(6) . .
H117' H Uiso 0.662(3) 0.0658(12) 0.5944(8) 1.000 0.037(7) . .
H117" H Uiso 0.532(2) 0.0333(12) 0.5628(7) 1.000 0.023(6) . .
H118 H Uiso 0.602(2) 0.2504(12) 0.5616(7) 1.000 0.028(6) . .
H118' H Uiso 0.703(3) 0.2002(12) 0.5963(7) 1.000 0.032(7) . .
H118" H Uiso 0.526(3) 0.2155(12) 0.6038(8) 1.000 0.032(6) . .
H119 H Uiso -0.089(3) 0.3053(13) 0.6591(8) 1.000 0.034(7) . .
H119' H Uiso -0.130(3) 0.3942(14) 0.6483(8) 1.000 0.048(7) . .
H119" H Uiso 0.042(3) 0.3624(13) 0.6442(8) 1.000 0.041(8) . .
H121 H Uiso -0.143(2) 0.2341(10) 0.3707(6) 1.000 0.017(5) . .
H122 H Uiso -0.102(2) 0.3577(11) 0.3347(8) 1.000 0.025(6) . .
H122' H Uiso -0.229(2) 0.3467(10) 0.3659(6) 1.000 0.015(5) . .
H124 H Uiso -0.096(2) 0.4900(11) 0.3756(7) 1.000 0.024(6) . .
H125 H Uiso 0.040(2) 0.5536(11) 0.4338(6) 1.000 0.015(5) . .
H127 H Uiso 0.228(3) 0.5563(13) 0.4950(7) 1.000 0.035(7) . .
H128 H Uiso 0.386(3) 0.4916(12) 0.5464(7) 1.000 0.027(6) . .
H129 H Uiso 0.397(2) 0.3668(11) 0.5467(7) 1.000 0.024(6) . .
H130 H Uiso 0.236(2) 0.3039(12) 0.4972(7) 1.000 0.022(6) . .
H133 H Uiso 0.157(3) 0.2872(12) 0.3538(7) 1.000 0.032(7) . .
H133' H Uiso 0.032(2) 0.2489(11) 0.3182(8) 1.000 0.027(6) . .
H133" H Uiso 0.111(2) 0.2025(11) 0.3596(6) 1.000 0.016(5) . .
O21 O Uani 0.81625(16) 0.51495(7) 0.29313(5) 1.000 0.0216(5) . .
O22 O Uani 0.79031(16) 0.42704(8) 0.24187(5) 1.000 0.0232(5) . .
O23 O Uani 0.24959(17) 0.23469(8) 0.20242(4) 1.000 0.0232(5) . .
N21 N Uani 0.59770(19) 0.45320(9) 0.28111(5) 1.000 0.0165(5) . .
C21 C Uani 0.5328(2) 0.48495(11) 0.31836(6) 1.000 0.0159(7) . .
C22 C Uani 0.5394(3) 0.55737(11) 0.32531(7) 1.000 0.0186(7) . .
C23 C Uani 0.4678(3) 0.58684(12) 0.35940(7) 1.000 0.0223(8) . .
C24 C Uani 0.3873(3) 0.54440(12) 0.38565(7) 1.000 0.0198(7) . .
C25 C Uani 0.3794(2) 0.47205(11) 0.37858(7) 1.000 0.0171(7) . .
C26 C Uani 0.4558(2) 0.44023(10) 0.34556(6) 1.000 0.0146(7) . .
C27 C Uani 0.4587(2) 0.36319(10) 0.33520(6) 1.000 0.0134(6) . .
C28 C Uani 0.4408(2) 0.35177(10) 0.28681(6) 1.000 0.0143(6) . .
C29 C Uani 0.3485(2) 0.29816(11) 0.26800(7) 1.000 0.0158(7) . .
C210 C Uani 0.3324(2) 0.28856(11) 0.22288(7) 1.000 0.0174(7) . .
C211 C Uani 0.4044(3) 0.33404(12) 0.19566(7) 1.000 0.0195(7) . .
C212 C Uani 0.4920(3) 0.38872(12) 0.21365(7) 1.000 0.0196(7) . .
C213 C Uani 0.5115(2) 0.39710(10) 0.25942(6) 1.000 0.0146(7) . .
C214 C Uani 0.7433(2) 0.46927(11) 0.27354(7) 1.000 0.0176(7) . .
C215 C Uani 0.9338(3) 0.44277(12) 0.22291(7) 1.000 0.0243(8) . .
C216 C Uani 1.0633(3) 0.43578(15) 0.25794(9) 1.000 0.0316(9) . .
C217 C Uani 0.9246(3) 0.51538(14) 0.20142(9) 1.000 0.0324(9) . .
C218 C Uani 0.9385(4) 0.38475(17) 0.18830(11) 1.000 0.0419(11) . .
C219 C Uani 0.1945(3) 0.18258(13) 0.23111(8) 1.000 0.0242(8) . .
C220 C Uani 0.4783(2) 0.30884(11) 0.36469(6) 1.000 0.0132(6) . .
C221 C Uani 0.4606(2) 0.31291(11) 0.41428(6) 1.000 0.0151(7) . .
C222 C Uani 0.3994(3) 0.23875(11) 0.42453(7) 1.000 0.0172(7) . .
C223 C Uani 0.4500(2) 0.19268(11) 0.38855(7) 1.000 0.0156(6) . .
C224 C Uani 0.4458(3) 0.11804(11) 0.38643(7) 1.000 0.0201(7) . .
C225 C Uani 0.5017(3) 0.08494(12) 0.35149(7) 1.000 0.0220(7) . .
C226 C Uani 0.5733(2) 0.12308(11) 0.31891(7) 1.000 0.0173(7) . .
C227 C Uani 0.6428(3) 0.08721(12) 0.28548(7) 1.000 0.0228(7) . .
C228 C Uani 0.7211(3) 0.12305(12) 0.25614(7) 1.000 0.0238(8) . .
C229 C Uani 0.7341(2) 0.19705(12) 0.25934(7) 1.000 0.0195(7) . .
C230 C Uani 0.6654(2) 0.23372(11) 0.29076(7) 1.000 0.0158(7) . .
C231 C Uani 0.5791(2) 0.19844(11) 0.32114(6) 1.000 0.0147(6) . .
C232 C Uani 0.5045(2) 0.23278(11) 0.35522(6) 1.000 0.0142(6) . .
C233 C Uani 0.6067(3) 0.32838(13) 0.44204(7) 1.000 0.0204(7) . .
H22 H Uiso 0.589(2) 0.5862(11) 0.3052(7) 1.000 0.016(5) . .
H23 H Uiso 0.467(2) 0.6392(12) 0.3636(7) 1.000 0.028(6) . .
H24 H Uiso 0.338(2) 0.5658(10) 0.4095(6) 1.000 0.013(5) . .
H25 H Uiso 0.319(2) 0.4446(10) 0.3967(7) 1.000 0.014(5) . .
H29 H Uiso 0.301(2) 0.2705(11) 0.2864(7) 1.000 0.020(6) . .
H211 H Uiso 0.390(2) 0.3266(10) 0.1646(7) 1.000 0.014(5) . .
H212 H Uiso 0.545(2) 0.4190(11) 0.1951(7) 1.000 0.022(6) . .
H216 H Uiso 1.066(3) 0.4730(13) 0.2815(8) 1.000 0.037(7) . .
H216' H Uiso 1.157(3) 0.4391(12) 0.2438(8) 1.000 0.035(7) . .
H216" H Uiso 1.065(3) 0.3866(15) 0.2739(9) 1.000 0.056(8) . .
H217 H Uiso 0.838(3) 0.5173(12) 0.1792(8) 1.000 0.036(7) . .
H217' H Uiso 1.016(2) 0.5242(11) 0.1866(7) 1.000 0.024(6) . .
H217" H Uiso 0.927(3) 0.5542(14) 0.2261(9) 1.000 0.054(8) . .
H218 H Uiso 0.942(3) 0.3380(14) 0.2026(8) 1.000 0.040(8) . .
H218' H Uiso 1.033(3) 0.3903(13) 0.1723(8) 1.000 0.046(7) . .
H218" H Uiso 0.853(4) 0.3859(18) 0.1671(11) 1.000 0.087(13) . .
H219 H Uiso 0.280(3) 0.1646(13) 0.2530(8) 1.000 0.040(7) . .
H219' H Uiso 0.155(2) 0.1410(12) 0.2113(7) 1.000 0.027(6) . .
H219" H Uiso 0.110(3) 0.2036(11) 0.2482(7) 1.000 0.027(6) . .
H221 H Uiso 0.388(2) 0.3485(11) 0.4204(7) 1.000 0.020(6) . .
H222 H Uiso 0.439(2) 0.2223(10) 0.4547(7) 1.000 0.015(5) . .
H222' H Uiso 0.287(2) 0.2384(10) 0.4240(6) 1.000 0.017(5) . .
H224 H Uiso 0.400(2) 0.0910(10) 0.4102(7) 1.000 0.013(5) . .
H225 H Uiso 0.497(2) 0.0325(12) 0.3501(7) 1.000 0.021(6) . .
H227 H Uiso 0.636(2) 0.0352(12) 0.2842(7) 1.000 0.028(6) . .
H228 H Uiso 0.767(2) 0.0951(12) 0.2319(7) 1.000 0.031(6) . .
H229 H Uiso 0.794(2) 0.2218(11) 0.2385(7) 1.000 0.018(5) . .
H230 H Uiso 0.676(2) 0.2847(10) 0.2934(6) 1.000 0.009(5) . .
H233 H Uiso 0.684(3) 0.2895(12) 0.4379(7) 1.000 0.031(6) . .
H233' H Uiso 0.588(2) 0.3321(11) 0.4748(7) 1.000 0.021(6) . .
H233" H Uiso 0.649(3) 0.3738(13) 0.4343(7) 1.000 0.032(7) . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.0060 '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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C114 O12 C115 120.16(15) . . . yes
C110 O13 C119 116.40(17) . . . yes
C214 O22 C215 119.80(16) . . . yes
C210 O23 C219 115.96(16) . . . yes
C113 N11 C114 124.22(15) . . . yes
C11 N11 C113 114.59(15) . . . yes
C11 N11 C114 121.05(15) . . . yes
C21 N21 C213 114.88(15) . . . yes
C21 N21 C214 119.61(16) . . . yes
C213 N21 C214 124.58(16) . . . yes
N11 C11 C12 121.78(18) . . . yes
C12 C11 C16 120.86(18) . . . no
N11 C11 C16 117.26(17) . . . yes
C11 C12 C13 119.7(2) . . . no
C12 C13 C14 120.4(2) . . . no
C13 C14 C15 120.1(2) . . . no
C14 C15 C16 121.0(2) . . . no
C11 C16 C17 115.95(16) . . . no
C15 C16 C17 126.22(18) . . . no
C11 C16 C15 117.79(19) . . . no
C18 C17 C120 124.88(18) . . . no
C16 C17 C18 109.94(16) . . . no
C16 C17 C120 125.03(17) . . . no
C17 C18 C19 123.39(17) . . . no
C17 C18 C113 117.37(17) . . . no
C19 C18 C113 119.12(17) . . . no
C18 C19 C110 120.33(18) . . . no
C19 C110 C111 120.44(18) . . . no
O13 C110 C111 123.68(18) . . . yes
O13 C110 C19 115.86(17) . . . yes
C110 C111 C112 119.18(19) . . . no
C111 C112 C113 120.54(18) . . . no
C11 C12 H12 117.9(12) . . . no
C13 C12 H12 122.4(12) . . . no
C14 C13 H13 121.1(12) . . . no
N11 C113 C112 122.74(17) . . . yes
C18 C113 C112 120.32(17) . . . no
N11 C113 C18 116.87(16) . . . yes
C12 C13 H13 118.4(12) . . . no
O12 C114 N11 110.16(16) . . . yes
C13 C14 H14 122.5(11) . . . no
O11 C114 O12 125.86(17) . . . yes
O11 C114 N11 123.96(18) . . . yes
C15 C14 H14 117.4(11) . . . no
C14 C15 H15 117.2(12) . . . no
O12 C115 C116 111.81(17) . . . yes
O12 C115 C117 108.27(16) . . . yes
C16 C15 H15 121.7(12) . . . no
C116 C115 C118 111.01(18) . . . no
C117 C115 C118 111.52(18) . . . no
O12 C115 C118 101.74(16) . . . yes
C116 C115 C117 112.03(19) . . . no
C18 C19 H19 121.1(11) . . . no
C110 C19 H19 118.6(11) . . . no
C17 C120 C121 124.73(18) . . . no
C121 C120 C132 105.64(16) . . . no
C17 C120 C132 129.45(17) . . . no
C120 C121 C122 103.37(16) . . . no
C120 C121 C133 111.75(16) . . . no
C122 C121 C133 111.50(18) . . . no
C121 C122 C123 104.10(18) . . . no
C124 C123 C132 122.49(19) . . . no
C122 C123 C124 126.02(19) . . . no
C122 C123 C132 111.49(18) . . . no
C123 C124 C125 118.9(2) . . . no
C124 C125 C126 121.2(2) . . . no
C127 C126 C131 119.52(18) . . . no
C125 C126 C127 120.3(2) . . . no
C125 C126 C131 120.06(18) . . . no
C126 C127 C128 121.3(2) . . . no
C127 C128 C129 119.8(2) . . . no
C128 C129 C130 120.5(2) . . . no
C129 C130 C131 121.7(2) . . . no
C130 C131 C132 125.38(18) . . . no
C126 C131 C132 117.30(17) . . . no
C126 C131 C130 117.10(17) . . . no
C123 C132 C131 119.18(17) . . . no
C120 C132 C123 108.68(16) . . . no
C120 C132 C131 131.92(17) . . . no
C110 C111 H111 120.3(12) . . . no
C112 C111 H111 120.5(12) . . . no
C111 C112 H112 118.6(11) . . . no
C113 C112 H112 120.8(11) . . . no
C115 C116 H116 114.1(15) . . . no
H116' C116 H116" 106.6(17) . . . no
C115 C116 H116' 107.7(13) . . . no
C115 C116 H116" 108.7(12) . . . no
H116' C116 H116 109(2) . . . no
H116" C116 H116 110.7(19) . . . no
H117" C117 H117 110.5(18) . . . no
H117' C117 H117" 104.1(17) . . . no
H117' C117 H117 109(2) . . . no
C115 C117 H117' 109.2(13) . . . no
C115 C117 H117" 113.3(13) . . . no
C115 C117 H117 110.5(14) . . . no
H118" C118 H118 107.8(17) . . . no
C115 C118 H118 110.7(13) . . . no
C115 C118 H118' 108.8(13) . . . no
C115 C118 H118" 111.8(13) . . . no
H118' C118 H118" 108.1(19) . . . no
H118' C118 H118 109.5(17) . . . no
O13 C119 H119' 105.2(13) . . . no
H119" C119 H119 112(2) . . . no
O13 C119 H119" 111.9(14) . . . no
O13 C119 H119 108.2(14) . . . no
H119' C119 H119" 108(2) . . . no
H119' C119 H119 112(2) . . . no
C133 C121 H121 107.8(10) . . . no
C22 C21 C26 121.34(18) . . . no
C122 C121 H121 109.4(11) . . . no
C120 C121 H121 113.0(10) . . . no
N21 C21 C22 120.84(18) . . . yes
N21 C21 C26 117.72(17) . . . yes
C121 C122 H122 111.3(12) . . . no
C123 C122 H122' 110.8(11) . . . no
C123 C122 H122 115.0(12) . . . no
H122' C122 H122 105.3(15) . . . no
C121 C122 H122' 110.3(11) . . . no
C21 C22 C23 119.6(2) . . . no
C22 C23 C24 120.2(2) . . . no
C123 C124 H124 118.3(13) . . . no
C125 C124 H124 122.8(13) . . . no
C23 C24 C25 120.4(2) . . . no
C124 C125 H125 121.3(11) . . . no
C24 C25 C26 120.79(19) . . . no
C126 C125 H125 117.5(11) . . . no
C21 C26 C27 116.31(16) . . . no
C25 C26 C27 126.06(17) . . . no
C21 C26 C25 117.58(18) . . . no
C126 C127 H127 118.7(13) . . . no
C128 C127 H127 120.0(14) . . . no
C28 C27 C220 122.59(17) . . . no
C26 C27 C28 110.47(16) . . . no
C26 C27 C220 126.92(17) . . . no
C129 C128 H128 119.5(14) . . . no
C127 C128 H128 120.7(14) . . . no
C29 C28 C213 119.41(17) . . . no
C27 C28 C213 119.29(17) . . . no
C27 C28 C29 121.24(17) . . . no
C28 C29 C210 120.47(18) . . . no
C130 C129 H129 118.6(12) . . . no
C128 C129 H129 120.9(12) . . . no
C129 C130 H130 119.7(12) . . . no
C131 C130 H130 118.6(12) . . . no
C121 C133 H133' 109.4(11) . . . no
C121 C133 H133" 110.5(10) . . . no
C121 C133 H133 111.8(13) . . . no
H133' C133 H133" 110.4(16) . . . no
H133' C133 H133 108.3(16) . . . no
H133" C133 H133 106.6(17) . . . no
C21 C22 H22 118.7(12) . . . no
C23 C22 H22 121.6(12) . . . no
C24 C23 H23 119.4(12) . . . no
C22 C23 H23 120.2(12) . . . no
C25 C24 H24 120.4(11) . . . no
C23 C24 H24 119.3(11) . . . no
C24 C25 H25 117.9(12) . . . no
C26 C25 H25 121.3(12) . . . no
C28 C29 H29 117.8(13) . . . no
C210 C29 H29 121.8(13) . . . no
C29 C210 C211 119.69(19) . . . no
O23 C210 C29 123.42(18) . . . yes
O23 C210 C211 116.88(18) . . . yes
C210 C211 C212 120.5(2) . . . no
C211 C212 C213 119.7(2) . . . no
C28 C213 C212 120.18(18) . . . no
N21 C213 C212 123.69(18) . . . yes
N21 C213 C28 116.08(16) . . . yes
O21 C214 O22 125.45(17) . . . yes
O21 C214 N21 123.90(19) . . . yes
O22 C214 N21 110.65(17) . . . yes
O22 C215 C217 109.2(2) . . . yes
O22 C215 C218 101.6(2) . . . yes
C216 C215 C217 112.9(2) . . . no
C216 C215 C218 110.8(2) . . . no
C217 C215 C218 111.0(2) . . . no
O22 C215 C216 110.84(18) . . . yes
C27 C220 C221 126.12(18) . . . no
C221 C220 C232 105.72(16) . . . no
C27 C220 C232 127.86(17) . . . no
C222 C221 C233 111.64(17) . . . no
C220 C221 C222 102.88(16) . . . no
C220 C221 C233 112.97(16) . . . no
C221 C222 C223 103.94(17) . . . no
C222 C223 C224 127.16(19) . . . no
C222 C223 C232 111.43(18) . . . no
C224 C223 C232 121.42(19) . . . no
C223 C224 C225 118.8(2) . . . no
C224 C225 C226 122.0(2) . . . no
C225 C226 C231 119.26(18) . . . no
C225 C226 C227 121.0(2) . . . no
C227 C226 C231 119.72(18) . . . no
C226 C227 C228 121.4(2) . . . no
C227 C228 C229 119.5(2) . . . no
C228 C229 C230 120.7(2) . . . no
C229 C230 C231 121.47(19) . . . no
C230 C231 C232 124.98(19) . . . no
C226 C231 C232 117.81(17) . . . no
C226 C231 C230 117.12(17) . . . no
C220 C232 C223 108.22(16) . . . no
C220 C232 C231 131.83(17) . . . no
C223 C232 C231 119.84(19) . . . no
C210 C211 H211 117.8(11) . . . no
C212 C211 H211 121.7(12) . . . no
C211 C212 H212 120.8(13) . . . no
C213 C212 H212 119.4(13) . . . no
C215 C216 H216' 109.3(15) . . . no
C215 C216 H216" 112.4(15) . . . no
C215 C216 H216 114.1(15) . . . no
H216' C216 H216" 106(2) . . . no
H216' C216 H216 107(2) . . . no
H216" C216 H216 107(2) . . . no
C215 C217 H217' 109.4(12) . . . no
C215 C217 H217" 109.2(15) . . . no
C215 C217 H217 109.7(14) . . . no
H217' C217 H217" 104.0(19) . . . no
H217' C217 H217 109.1(19) . . . no
H217" C217 H217 115(2) . . . no
C215 C218 H218' 109.2(14) . . . no
C215 C218 H218" 112(2) . . . no
C215 C218 H218 110.1(15) . . . no
H218' C218 H218" 110(3) . . . no
H218' C218 H218 108(2) . . . no
H218" C218 H218 108(3) . . . no
O23 C219 H219' 106.8(12) . . . no
O23 C219 H219" 110.6(12) . . . no
O23 C219 H219 109.7(14) . . . no
H219' C219 H219" 110.4(17) . . . no
H219' C219 H219 109.0(18) . . . no
H219" C219 H219 110.3(19) . . . no
C220 C221 H221 110.8(13) . . . no
C222 C221 H221 109.2(12) . . . no
C233 C221 H221 109.2(12) . . . no
C221 C222 H222' 112.2(11) . . . no
C221 C222 H222 111.0(11) . . . no
C223 C222 H222' 110.8(11) . . . no
C223 C222 H222 112.2(11) . . . no
H222' C222 H222 106.8(15) . . . no
C223 C224 H224 119.1(11) . . . no
C225 C224 H224 122.0(11) . . . no
C224 C225 H225 118.2(12) . . . no
C226 C225 H225 119.7(12) . . . no
C226 C227 H227 118.4(12) . . . no
C228 C227 H227 120.2(12) . . . no
C227 C228 H228 118.7(13) . . . no
C229 C228 H228 121.7(13) . . . no
C228 C229 H229 118.3(12) . . . no
C230 C229 H229 121.0(12) . . . no
C229 C230 H230 120.7(11) . . . no
C231 C230 H230 117.8(11) . . . no
C221 C233 H233' 109.7(11) . . . no
C221 C233 H233" 111.9(14) . . . no
C221 C233 H233 111.1(13) . . . no
H233' C233 H233" 106.0(17) . . . no
H233' C233 H233 109.9(16) . . . no
H233" C233 H233 108(2) . . . no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O11 C114 1.204(2) . . yes
O12 C114 1.344(2) . . yes
O12 C115 1.487(2) . . yes
O13 C110 1.374(2) . . yes
O13 C119 1.431(3) . . yes
O21 C214 1.206(2) . . yes
O22 C215 1.492(3) . . yes
O22 C214 1.343(3) . . yes
O23 C210 1.374(3) . . yes
O23 C219 1.429(3) . . yes
N11 C11 1.435(2) . . yes
N11 C114 1.386(2) . . yes
N11 C113 1.433(2) . . yes
N21 C213 1.436(3) . . yes
N21 C21 1.445(2) . . yes
N21 C214 1.387(3) . . yes
C11 C12 1.386(3) . . no
C11 C16 1.408(3) . . no
C12 C13 1.376(3) . . no
C13 C14 1.385(3) . . no
C14 C15 1.378(3) . . no
C15 C16 1.397(3) . . no
C16 C17 1.493(3) . . no
C17 C18 1.478(3) . . no
C17 C120 1.354(3) . . no
C18 C113 1.395(3) . . no
C18 C19 1.392(3) . . no
C19 C110 1.381(3) . . no
C110 C111 1.395(3) . . no
C111 C112 1.386(3) . . no
C112 C113 1.383(3) . . no
C12 H12 0.942(19) . . no
C13 H13 0.97(2) . . no
C14 H14 0.98(2) . . no
C115 C116 1.520(3) . . no
C115 C118 1.514(3) . . no
C15 H15 0.97(2) . . no
C115 C117 1.514(3) . . no
C19 H19 0.979(18) . . no
C120 C132 1.481(3) . . no
C120 C121 1.529(3) . . no
C121 C122 1.537(3) . . no
C121 C133 1.526(3) . . no
C122 C123 1.495(3) . . no
C123 C132 1.380(3) . . no
C123 C124 1.399(3) . . no
C124 C125 1.359(3) . . no
C125 C126 1.418(3) . . no
C126 C131 1.428(3) . . no
C126 C127 1.412(3) . . no
C127 C128 1.364(3) . . no
C128 C129 1.393(3) . . no
C129 C130 1.375(3) . . no
C130 C131 1.414(3) . . no
C131 C132 1.435(3) . . no
C111 H111 0.98(2) . . no
C112 H112 0.940(19) . . no
C116 H116" 0.99(2) . . no
C116 H116 1.00(2) . . no
C116 H116' 0.97(3) . . no
C117 H117" 0.98(2) . . no
C117 H117 0.97(3) . . no
C117 H117' 1.01(3) . . no
C118 H118" 1.04(3) . . no
C118 H118 0.99(2) . . no
C118 H118' 1.01(3) . . no
C119 H119' 1.07(3) . . no
C119 H119" 1.01(3) . . no
C119 H119 1.03(2) . . no
C121 H121 1.027(18) . . no
C21 C22 1.380(3) . . no
C21 C26 1.404(3) . . no
C22 C23 1.381(3) . . no
C122 H122' 0.994(18) . . no
C122 H122 0.97(2) . . no
C23 C24 1.378(3) . . no
C124 H124 0.94(2) . . no
C24 C25 1.380(3) . . no
C25 C26 1.398(3) . . no
C125 H125 0.98(2) . . no
C26 C27 1.485(3) . . no
C127 H127 1.03(2) . . no
C27 C220 1.359(3) . . no
C27 C28 1.475(3) . . no
C128 H128 0.93(2) . . no
C28 C213 1.384(3) . . no
C28 C29 1.397(3) . . no
C129 H129 0.98(2) . . no
C29 C210 1.372(3) . . no
C130 H130 0.96(2) . . no
C133 H133" 1.01(2) . . no
C133 H133' 0.98(2) . . no
C133 H133 1.06(3) . . no
C22 H22 0.96(2) . . no
C23 H23 0.99(2) . . no
C24 H24 0.969(18) . . no
C25 H25 0.958(19) . . no
C29 H29 0.90(2) . . no
C210 C211 1.389(3) . . no
C211 C212 1.380(3) . . no
C212 C213 1.390(3) . . no
C215 C216 1.512(4) . . no
C215 C217 1.513(3) . . no
C215 C218 1.517(4) . . no
C220 C221 1.525(3) . . no
C220 C232 1.484(3) . . no
C221 C222 1.543(3) . . no
C221 C233 1.527(3) . . no
C222 C223 1.495(3) . . no
C223 C224 1.407(3) . . no
C223 C232 1.385(3) . . no
C224 C225 1.362(3) . . no
C225 C226 1.421(3) . . no
C226 C231 1.422(3) . . no
C226 C227 1.409(3) . . no
C227 C228 1.362(3) . . no
C228 C229 1.401(3) . . no
C229 C230 1.368(3) . . no
C230 C231 1.421(3) . . no
C231 C232 1.435(3) . . no
C211 H211 0.95(2) . . no
C212 H212 0.96(2) . . no
C216 H216' 0.98(3) . . no
C216 H216" 1.04(3) . . no
C216 H216 1.00(2) . . no
C217 H217' 0.987(19) . . no
C217 H217" 1.04(3) . . no
C217 H217 0.99(3) . . no
C218 H218' 1.02(3) . . no
C218 H218" 0.96(3) . . no
C218 H218 0.98(3) . . no
C219 H219' 1.03(2) . . no
C219 H219" 1.04(3) . . no
C219 H219 1.03(3) . . no
C221 H221 0.97(2) . . no
C222 H222' 1.013(18) . . no
C222 H222 1.00(2) . . no
C224 H224 1.00(2) . . no
C225 H225 0.99(2) . . no
C227 H227 0.98(2) . . no
C228 H228 1.02(2) . . no
C229 H229 0.98(2) . . no
C230 H230 0.967(19) . . no
C233 H233' 1.02(2) . . no
C233 H233" 0.97(3) . . no
C233 H233 1.03(3) . . no
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
O11 C12 2.854(3) . . no
O11 C116 2.933(3) . . no
O11 C117 3.087(3) . . no
O11 C224 3.333(3) . . no
O11 O11 3.225(2) . 3_656 no
O11 C117 3.410(3) . 3_656 no
O12 C112 2.828(2) . . no
O13 C125 3.306(3) . 3_566 no
O21 C219 3.240(3) . 2_655 no
O21 C22 2.873(3) . . no
O21 C217 3.024(3) . . no
O21 C216 2.957(3) . . no
O22 C212 2.843(3) . . no
O11 H116 2.45(3) . . no
O11 H117" 2.59(2) . . no
O11 H224 2.43(2) . . no
O11 H12 2.375(19) . . no
O11 H117" 2.55(2) . 3_656 no
O12 H112 2.571(18) . . no
O12 H222 2.71(2) . . no
O13 H24 2.759(19) . 3_566 no
O13 H125 2.42(2) . 3_566 no
O21 H217" 2.45(3) . . no
O21 H124 2.59(2) . 1_655 no
O21 H216 2.44(3) . . no
O21 H22 2.504(19) . . no
O21 H219' 2.39(2) . 2_655 no
O22 H212 2.523(19) . . no
O23 H111 2.57(2) . 4_554 no
C12 O11 2.854(3) . . no
C12 C12 3.286(3) . 3_556 no
C15 C121 3.217(3) . . no
C17 C130 3.442(3) . . no
C18 C130 3.037(3) . . no
C18 C131 3.355(3) . . no
C19 C132 3.331(3) . . no
C19 C130 3.181(3) . . no
C19 C131 3.322(3) . . no
C22 O21 2.873(3) . . no
C22 C228 3.478(3) . 2_655 no
C24 C128 3.572(4) . 3_666 no
C24 C119 3.548(4) . 3_566 no
C25 C221 3.247(3) . . no
C27 C230 3.417(3) . . no
C28 C230 3.003(3) . . no
C28 C231 3.278(3) . . no
C29 C230 3.125(3) . . no
C29 C231 3.137(3) . . no
C29 C232 3.131(3) . . no
C112 O12 2.828(2) . . no
C113 C130 3.516(3) . . no
C14 H217' 3.09(2) . 2_645 no
C114 C222 3.523(3) . . no
C15 H121 2.592(19) . . no
C16 H121 2.908(18) . . no
C116 O11 2.933(3) . . no
C17 H222' 2.926(18) . . no
C17 H130 2.87(2) . . no
C17 H233 3.05(3) . 1_455 no
C117 O11 3.087(3) . . no
C117 O11 3.410(3) . 3_656 no
C18 H130 2.43(2) . . no
C18 H116' 3.04(2) . 1_455 no
C119 C24 3.548(4) . 3_566 no
C119 C125 3.598(3) . 3_566 no
C19 H130 2.938(19) . . no
C119 C219 3.511(4) . 4_555 no
C121 C230 3.509(3) . 1_455 no
C121 C15 3.217(3) . . no
C122 C230 3.529(3) . 1_455 no
C122 C233 3.562(4) . 1_455 no
C23 H119' 3.06(3) . 3_566 no
C24 H119' 2.71(3) . 3_566 no
C24 H128 2.85(2) . 3_666 no
C25 H221 2.65(2) . . no
C125 C119 3.598(3) . 3_566 no
C25 H128 3.04(2) . 3_666 no
C125 C127 3.360(4) . 3_566 no
C125 O13 3.306(3) . 3_566 no
C26 H221 2.96(2) . . no
C126 C126 3.520(3) . 3_566 no
C126 C127 3.563(3) . 3_566 no
C27 H230 2.841(18) . . no
C127 C125 3.360(4) . 3_566 no
C27 H122' 2.903(18) . 1_655 no
C127 C126 3.563(3) . 3_566 no
C128 C24 3.572(4) . 3_666 no
C28 H230 2.462(18) . . no
C29 H230 2.996(18) . . no
C29 H219" 2.82(2) . . no
C29 H219 2.62(2) . . no
C29 H216" 3.07(3) . 1_455 no
C130 C113 3.516(3) . . no
C130 C222 3.541(3) . . no
C130 C18 3.037(3) . . no
C130 C17 3.442(3) . . no
C130 C221 3.489(3) . . no
C130 C19 3.181(3) . . no
C131 C18 3.355(3) . . no
C131 C19 3.322(3) . . no
C132 C19 3.331(3) . . no
C133 C222 3.590(4) . . no
C110 H118' 2.98(3) . 1_455 no
C110 H125 3.07(2) . 3_566 no
C111 H119 2.77(3) . . no
C111 H119" 2.76(2) . . no
C212 O22 2.843(3) . . no
C112 H13 2.83(2) . 3_556 no
C113 H130 2.69(2) . . no
C213 C230 3.472(3) . . no
C114 H117" 2.81(2) . . no
C114 H224 3.06(2) . . no
C114 H222 2.81(2) . . no
C114 H12 2.78(2) . . no
C114 H116 2.94(3) . . no
C114 H112 2.938(18) . . no
C116 H12 3.00(2) . 3_656 no
C216 O21 2.957(3) . . no
C117 H225 3.01(2) . 3_656 no
C217 O21 3.024(3) . . no
C119 H125 2.924(19) . 3_566 no
C119 H219' 2.81(2) . 4_555 no
C119 H111 2.50(2) . . no
C219 C119 3.511(4) . 4_554 no
C219 O21 3.240(3) . 2_645 no
C120 H130 2.97(2) . . no
C120 H233 2.84(3) . 1_455 no
C120 H222' 2.764(18) . . no
C120 H19 3.040(18) . . no
C221 C130 3.489(3) . . no
C121 H15 2.89(2) . . no
C221 C25 3.247(3) . . no
C122 H230 2.948(18) . 1_455 no
C222 C130 3.541(3) . . no
C222 C114 3.523(3) . . no
C222 C133 3.590(4) . . no
C123 H133 3.10(2) . . no
C123 H233" 3.07(3) . 1_455 no
C224 O11 3.333(3) . . no
C125 H24 3.097(18) . . no
C125 H25 3.037(19) . . no
C126 H25 2.84(2) . . no
C228 C22 3.478(3) . 2_645 no
C230 C27 3.417(3) . . no
C230 C121 3.509(3) . 1_655 no
C230 C28 3.003(3) . . no
C130 H221 2.84(2) . . no
C230 C213 3.472(3) . . no
C230 C122 3.529(3) . 1_655 no
C230 C29 3.125(3) . . no
C131 H25 3.04(2) . . no
C131 H221 2.945(19) . . no
C231 C29 3.137(3) . . no
C231 C28 3.278(3) . . no
C132 H133 3.05(2) . . no
C132 H19 3.024(18) . . no
C232 C29 3.131(3) . . no
C233 C122 3.562(4) . 1_655 no
C133 H29 2.99(2) . . no
C133 H222' 2.864(18) . . no
C212 H227 2.99(2) . 2_655 no
C213 H230 2.733(19) . . no
C214 H212 3.00(2) . . no
C214 H217" 2.79(3) . . no
C214 H216 2.90(3) . . no
C214 H122 3.05(2) . 1_655 no
C214 H22 2.82(2) . . no
C219 H29 2.49(2) . . no
C219 H22 2.95(2) . 2_645 no
C219 H119" 2.98(2) . 4_554 no
C219 H217" 3.00(3) . 2_645 no
C220 H133 2.92(3) . . no
C220 H122' 2.732(18) . 1_655 no
C220 H230 2.954(18) . . no
C220 H29 2.83(2) . . no
C221 H25 2.818(19) . . no
C222 H130 3.02(2) . . no
C222 H133 3.06(2) . . no
C223 H233 3.07(2) . . no
C225 H15 3.062(19) . 1_655 no
C225 H14 2.937(19) . 1_655 no
C226 H15 3.03(2) . 1_655 no
C230 H121 2.845(18) . 1_655 no
C231 H29 2.961(19) . . no
C231 H121 2.884(18) . 1_655 no
C231 H15 3.10(2) . 1_655 no
C232 H29 2.74(2) . . no
C232 H233 3.05(2) . . no
C233 H19 3.068(18) . 1_655 no
C233 H122' 2.869(18) . 1_655 no
H116' C18 3.04(2) . 1_655 no
H116' H118' 2.49(3) . . no
H116" H222 2.40(3) . . no
H116" H118 2.49(3) . . no
H117' H118' 2.56(3) . . no
H117" C114 2.81(2) . . no
H117" O11 2.59(2) . . no
H117" O11 2.55(2) . 3_656 no
H117" H224 2.54(3) . 3_656 no
H117" H116 2.57(3) . . no
H118' C110 2.98(3) . 1_655 no
H118' H117' 2.56(3) . . no
H118' H116' 2.49(3) . . no
H118" H117 2.53(3) . . no
H118" H211 2.43(3) . 4_555 no
H119' C24 2.71(3) . 3_566 no
H119' H24 2.56(3) . 3_566 no
H119' C23 3.06(3) . 3_566 no
H119" H111 2.36(3) . . no
H119" C111 2.76(2) . . no
H119" C219 2.98(2) . 4_555 no
H119" H219' 2.19(3) . 4_555 no
H122' C27 2.903(18) . 1_455 no
H122' C220 2.732(18) . 1_455 no
H122' C233 2.869(18) . 1_455 no
H122' H233" 2.48(3) . 1_455 no
H122' H230 2.57(3) . 1_455 no
H133' H219" 2.45(3) . . no
H133' H122 2.45(3) . . no
H133" H222' 2.50(3) . . no
H12 C114 2.78(2) . . no
H12 C116 3.00(2) . 3_656 no
H12 H116 2.55(3) . 3_656 no
H12 O11 2.375(19) . . no
H216' H218' 2.52(3) . . no
H13 C112 2.83(2) . 3_556 no
H216" C29 3.07(3) . 1_655 no
H216" H218 2.51(4) . . no
H216" H122 2.54(3) . 1_655 no
H14 C225 2.937(19) . 1_455 no
H217' H218' 2.57(3) . . no
H217' C14 3.09(2) . 2_655 no
H15 C225 3.062(19) . 1_455 no
H15 C121 2.89(2) . . no
H15 H121 2.06(3) . . no
H15 C226 3.03(2) . 1_455 no
H15 C231 3.10(2) . 1_455 no
H217" O21 2.45(3) . . no
H217" C219 3.00(3) . 2_655 no
H217" H216 2.52(4) . . no
H217" C214 2.79(3) . . no
H218' H217' 2.57(3) . . no
H218' H216' 2.52(3) . . no
H218" H217 2.51(4) . . no
H219' C119 2.81(2) . 4_554 no
H219' O21 2.39(2) . 2_645 no
H219' H119" 2.19(3) . 4_554 no
H19 C120 3.040(18) . . no
H19 C132 3.024(18) . . no
H19 C233 3.068(18) . 1_455 no
H219" C29 2.82(2) . . no
H219" H133' 2.45(3) . . no
H219" H29 2.35(3) . . no
H222' C120 2.764(18) . . no
H222' C133 2.864(18) . . no
H222' C17 2.926(18) . . no
H222' H133" 2.50(3) . . no
H222' H133 2.51(3) . . no
H233' H222 2.51(3) . . no
H22 C219 2.95(2) . 2_655 no
H22 C214 2.82(2) . . no
H22 O21 2.504(19) . . no
H233" C123 3.07(3) . 1_655 no
H233" H122' 2.48(3) . 1_655 no
H24 C125 3.097(18) . . no
H24 O13 2.759(19) . 3_566 no
H24 H119' 2.56(3) . 3_566 no
H25 H221 2.02(3) . . no
H25 C125 3.037(19) . . no
H25 C126 2.84(2) . . no
H25 C131 3.04(2) . . no
H25 C221 2.818(19) . . no
H29 C231 2.961(19) . . no
H29 C232 2.74(2) . . no
H29 H219" 2.35(3) . . no
H29 H133 2.53(3) . . no
H29 H219 2.24(3) . . no
H29 C133 2.99(2) . . no
H29 C219 2.49(2) . . no
H29 C220 2.83(2) . . no
H111 C119 2.50(2) . . no
H111 H119" 2.36(3) . . no
H111 H119 2.26(3) . . no
H111 O23 2.57(2) . 4_555 no
H112 C114 2.938(18) . . no
H112 O12 2.571(18) . . no
H116 C114 2.94(3) . . no
H116 H117" 2.57(3) . . no
H116 O11 2.45(3) . . no
H116 H12 2.55(3) . 3_656 no
H117 H118" 2.53(3) . . no
H117 H225 2.58(3) . 3_656 no
H118 H116" 2.49(3) . . no
H119 H111 2.26(3) . . no
H119 C111 2.77(3) . . no
H121 H15 2.06(3) . . no
H121 C15 2.592(19) . . no
H121 C16 2.908(18) . . no
H121 C230 2.845(18) . 1_455 no
H121 C231 2.884(18) . 1_455 no
H122 H133' 2.45(3) . . no
H122 H216" 2.54(3) . 1_455 no
H122 C214 3.05(2) . 1_455 no
H124 O21 2.59(2) . 1_455 no
H125 H127 2.40(3) . . no
H125 C110 3.07(2) . 3_566 no
H125 C119 2.924(19) . 3_566 no
H125 O13 2.42(2) . 3_566 no
H127 H125 2.40(3) . . no
H128 C24 2.85(2) . 3_666 no
H128 C25 3.04(2) . 3_666 no
H130 C17 2.87(2) . . no
H130 C18 2.43(2) . . no
H130 C19 2.938(19) . . no
H130 C113 2.69(2) . . no
H130 C222 3.02(2) . . no
H130 C120 2.97(2) . . no
H133 C132 3.05(2) . . no
H133 C220 2.92(3) . . no
H133 C123 3.10(2) . . no
H133 H222' 2.51(3) . . no
H133 H29 2.53(3) . . no
H133 C222 3.06(2) . . no
H211 H118" 2.43(3) . 4_554 no
H212 O22 2.523(19) . . no
H212 C214 3.00(2) . . no
H212 H225 2.55(3) . 2_655 no
H216 O21 2.44(3) . . no
H216 C214 2.90(3) . . no
H216 H217" 2.52(4) . . no
H217 H218" 2.51(4) . . no
H218 H216" 2.51(4) . . no
H219 C29 2.62(2) . . no
H219 H29 2.24(3) . . no
H221 C25 2.65(2) . . no
H221 C26 2.96(2) . . no
H221 C130 2.84(2) . . no
H221 C131 2.945(19) . . no
H221 H25 2.02(3) . . no
H222 O12 2.71(2) . . no
H222 C114 2.81(2) . . no
H222 H116" 2.40(3) . . no
H222 H233' 2.51(3) . . no
H224 O11 2.43(2) . . no
H224 C114 3.06(2) . . no
H224 H117" 2.54(3) . 3_656 no
H225 H227 2.45(3) . . no
H225 H212 2.55(3) . 2_645 no
H225 C117 3.01(2) . 3_656 no
H225 H117 2.58(3) . 3_656 no
H227 H225 2.45(3) . . no
H227 C212 2.99(2) . 2_645 no
H230 C27 2.841(18) . . no
H230 C28 2.462(18) . . no
H230 C29 2.996(18) . . no
H230 C122 2.948(18) . 1_655 no
H230 C213 2.733(19) . . no
H230 C220 2.954(18) . . no
H230 H122' 2.57(3) . 1_655 no
H233 C17 3.05(3) . 1_655 no
H233 C120 2.84(3) . 1_655 no
H233 C223 3.07(2) . . no
H233 C232 3.05(2) . . no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C117 H117" O11 0.98(2) 2.59(2) 3.087(3) 111.7(15) . yes
C117 H117" O11 0.98(2) 2.55(2) 3.410(3) 147.5(15) 3_656 yes
C12 H12 O11 0.942(19) 2.375(19) 2.854(3) 111.1(15) . yes
C217 H217" O21 1.04(3) 2.45(3) 3.024(3) 113.4(18) . yes
C219 H219' O21 1.03(2) 2.39(2) 3.240(3) 138.8(16) 2_645 yes
C22 H22 O21 0.96(2) 2.504(19) 2.873(3) 103.0(14) . yes
C111 H111 O23 0.98(2) 2.57(2) 3.491(3) 156.0(14) 4_555 yes
C116 H116 O11 1.00(2) 2.45(3) 2.933(3) 109.5(18) . yes
C124 H124 O21 0.94(2) 2.59(2) 3.473(3) 155.6(17) 1_455 yes
C125 H125 O13 0.98(2) 2.42(2) 3.306(3) 150.4(15) 3_566 yes
C216 H216 O21 1.00(2) 2.44(3) 2.957(3) 111.5(19) . yes
C224 H224 O11 1.00(2) 2.43(2) 3.333(3) 150.5(15) . 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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C115 O12 C114 O11 -14.6(3) . . . . no
C115 O12 C114 N11 166.91(15) . . . . no
C114 O12 C115 C116 61.6(2) . . . . no
C114 O12 C115 C117 -62.3(2) . . . . no
C114 O12 C115 C118 -179.91(16) . . . . no
C119 O13 C110 C19 -166.39(18) . . . . no
C119 O13 C110 C111 14.7(3) . . . . no
C215 O22 C214 N21 169.67(17) . . . . no
C214 O22 C215 C216 64.2(2) . . . . no
C214 O22 C215 C217 -60.8(2) . . . . no
C214 O22 C215 C218 -178.0(2) . . . . no
C215 O22 C214 O21 -10.6(3) . . . . no
C219 O23 C210 C29 -7.6(3) . . . . no
C219 O23 C210 C211 171.2(2) . . . . no
C113 N11 C11 C12 -139.35(19) . . . . no
C113 N11 C11 C16 37.2(2) . . . . no
C114 N11 C11 C12 44.8(3) . . . . no
C114 N11 C11 C16 -138.69(18) . . . . no
C11 N11 C113 C18 -39.9(2) . . . . no
C11 N11 C113 C112 137.06(19) . . . . no
C11 N11 C114 O11 -12.5(3) . . . . no
C114 N11 C113 C18 135.83(19) . . . . no
C114 N11 C113 C112 -47.2(3) . . . . no
C113 N11 C114 O12 -9.4(2) . . . . no
C11 N11 C114 O12 166.07(15) . . . . no
C113 N11 C114 O11 172.06(18) . . . . no
C213 N21 C21 C22 -139.9(2) . . . . no
C214 N21 C213 C212 -52.5(3) . . . . no
C213 N21 C21 C26 36.6(2) . . . . no
C214 N21 C21 C22 50.8(3) . . . . no
C214 N21 C21 C26 -132.84(19) . . . . no
C21 N21 C213 C28 -38.6(2) . . . . no
C21 N21 C213 C212 138.7(2) . . . . no
C214 N21 C213 C28 130.2(2) . . . . no
C21 N21 C214 O22 170.81(16) . . . . no
C213 N21 C214 O21 -177.28(19) . . . . no
C21 N21 C214 O21 -9.0(3) . . . . no
C213 N21 C214 O22 2.5(3) . . . . no
N11 C11 C12 C13 174.9(2) . . . . no
C16 C11 C12 C13 -1.5(3) . . . . no
N11 C11 C16 C15 -171.80(18) . . . . no
N11 C11 C16 C17 5.8(2) . . . . no
C12 C11 C16 C15 4.8(3) . . . . no
C12 C11 C16 C17 -177.64(18) . . . . no
C11 C12 C13 C14 -2.4(4) . . . . no
C12 C13 C14 C15 3.1(4) . . . . no
C13 C14 C15 C16 0.3(4) . . . . no
C14 C15 C16 C17 178.5(2) . . . . no
C14 C15 C16 C11 -4.1(3) . . . . no
C11 C16 C17 C120 131.4(2) . . . . no
C15 C16 C17 C18 133.2(2) . . . . no
C11 C16 C17 C18 -44.2(2) . . . . no
C15 C16 C17 C120 -51.3(3) . . . . no
C18 C17 C120 C121 -169.08(17) . . . . no
C16 C17 C120 C121 16.0(3) . . . . no
C120 C17 C18 C113 -133.6(2) . . . . no
C16 C17 C18 C19 -133.95(19) . . . . no
C16 C17 C120 C132 -169.60(18) . . . . no
C18 C17 C120 C132 5.4(3) . . . . no
C120 C17 C18 C19 50.5(3) . . . . no
C16 C17 C18 C113 42.0(2) . . . . no
C17 C18 C113 C112 -178.05(17) . . . . no
C113 C18 C19 C110 2.2(3) . . . . no
C19 C18 C113 N11 175.09(17) . . . . no
C19 C18 C113 C112 -1.9(3) . . . . no
C17 C18 C19 C110 178.09(18) . . . . no
C17 C18 C113 N11 -1.0(2) . . . . no
C18 C19 C110 O13 -179.19(17) . . . . no
C18 C19 C110 C111 -0.3(3) . . . . no
N21 C21 C22 C23 175.6(2) . . . . no
C26 C21 C22 C23 -0.6(3) . . . . no
N21 C21 C26 C25 -173.16(17) . . . . no
N21 C21 C26 C27 4.5(2) . . . . no
C22 C21 C26 C25 3.2(3) . . . . no
C22 C21 C26 C27 -179.07(19) . . . . no
C21 C22 C23 C24 -1.5(4) . . . . no
C22 C23 C24 C25 1.0(4) . . . . no
C23 C24 C25 C26 1.7(3) . . . . no
C24 C25 C26 C21 -3.8(3) . . . . no
C24 C25 C26 C27 178.80(19) . . . . no
C21 C26 C27 C28 -41.0(2) . . . . no
C21 C26 C27 C220 137.5(2) . . . . no
C25 C26 C27 C28 136.46(19) . . . . no
C25 C26 C27 C220 -45.0(3) . . . . no
C26 C27 C28 C29 -137.39(18) . . . . no
C26 C27 C28 C213 39.6(2) . . . . no
C220 C27 C28 C29 44.0(3) . . . . no
C220 C27 C28 C213 -138.94(19) . . . . no
C26 C27 C220 C232 -169.84(18) . . . . no
C28 C27 C220 C232 8.5(3) . . . . no
C26 C27 C220 C221 17.4(3) . . . . no
C28 C27 C220 C221 -164.28(17) . . . . no
C27 C28 C213 N21 -0.4(3) . . . . no
C29 C28 C213 C212 -0.7(3) . . . . no
C29 C28 C213 N21 176.64(17) . . . . no
C27 C28 C213 C212 -177.82(19) . . . . no
C27 C28 C29 C210 179.59(18) . . . . no
C213 C28 C29 C210 2.6(3) . . . . no
C28 C29 C210 C211 -2.2(3) . . . . no
C28 C29 C210 O23 176.56(18) . . . . no
O23 C210 C211 C212 -178.8(2) . . . . no
C29 C210 C211 C212 0.1(3) . . . . no
C210 C211 C212 C213 1.8(4) . . . . no
C211 C212 C213 N21 -178.6(2) . . . . no
C211 C212 C213 C28 -1.4(3) . . . . no
C27 C220 C221 C222 146.2(2) . . . . no
C27 C220 C221 C233 -93.3(2) . . . . no
C232 C220 C221 C222 -27.92(19) . . . . no
C232 C220 C221 C233 92.6(2) . . . . no
C27 C220 C232 C223 -152.17(19) . . . . no
C27 C220 C232 C231 31.8(3) . . . . no
C221 C220 C232 C223 21.8(2) . . . . no
C221 C220 C232 C231 -154.28(19) . . . . no
C220 C221 C222 C223 23.9(2) . . . . no
C233 C221 C222 C223 -97.5(2) . . . . no
C221 C222 C223 C224 168.4(2) . . . . no
C221 C222 C223 C232 -11.8(2) . . . . no
C222 C223 C224 C225 -177.9(2) . . . . no
C232 C223 C224 C225 2.4(3) . . . . no
C222 C223 C232 C220 -6.1(2) . . . . no
C222 C223 C232 C231 170.55(18) . . . . no
C224 C223 C232 C220 173.74(19) . . . . no
C224 C223 C232 C231 -9.7(3) . . . . no
C223 C224 C225 C226 4.5(4) . . . . no
C224 C225 C226 C227 173.9(2) . . . . no
C224 C225 C226 C231 -3.9(3) . . . . no
C225 C226 C227 C228 -175.1(2) . . . . no
C231 C226 C227 C228 2.7(3) . . . . no
C225 C226 C231 C230 173.44(19) . . . . no
C225 C226 C231 C232 -3.3(3) . . . . no
C227 C226 C231 C230 -4.4(3) . . . . no
C227 C226 C231 C232 178.89(19) . . . . no
C226 C227 C228 C229 0.5(4) . . . . no
C227 C228 C229 C230 -1.9(3) . . . . no
C228 C229 C230 C231 0.1(3) . . . . no
C229 C230 C231 C226 3.0(3) . . . . no
C229 C230 C231 C232 179.52(18) . . . . no
C226 C231 C232 C220 -174.42(19) . . . . no
C226 C231 C232 C223 9.9(3) . . . . no
C230 C231 C232 C220 9.1(3) . . . . no
C230 C231 C232 C223 -166.55(18) . . . . no
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139091396
