#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/35/1513575.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_1513575
loop_
_publ_author_name
'Dubey, Ritesh'
'Pavan, Mysore S.'
'Guru Row, Tayur N.'
'Desiraju, Gautam R.'
_publ_section_title
;
 Crystal landscape in the orcinol:4,4'-bipyridine system: synthon
 modularity, polymorphism and transferability of multipole charge density
 parameters
;
_journal_issue                   1
_journal_name_full               IUCrJ
_journal_page_first              8
_journal_page_last               18
_journal_paper_doi               10.1107/S2052252513024421
_journal_volume                  1
_journal_year                    2014
_chemical_compound_source        'see text'
_chemical_formula_moiety         '3(C10 H8 N2), 2(C7 H8 O2)'
_chemical_formula_sum            'C44 H40 N6 O4'
_chemical_formula_weight         716.84
_chemical_name_systematic        ?
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 97.923(2)
_cell_angle_gamma                90
_cell_formula_units_Z            6
_cell_length_a                   9.2118(2)
_cell_length_b                   36.2075(7)
_cell_length_c                   16.5458(4)
_cell_measurement_reflns_used    10997
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.4234
_cell_measurement_theta_min      2.3957
_cell_volume                     5465.9(2)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 16.0839
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Xcalibur, Eos, Nova'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Mova (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0469
_diffrn_reflns_av_sigmaI/netI    0.0433
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       46
_diffrn_reflns_limit_k_min       -46
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            49594
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.40
_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.998
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
Analytical numeric absorption correction using a multifaceted crystal
            model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.307
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2268
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     970
_refine_ls_number_reflns         11990
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0715
_refine_ls_R_factor_gt           0.0503
_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)+(0.0415P)²+1.4988P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1105
_refine_ls_wR_factor_ref         0.1214
_reflns_number_gt                9034
_reflns_number_total             11929
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            lc5058sup1.cif
_cod_data_source_block           IV
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/current/IUCr/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1513575
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 1/2+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
N1 N Uani 1.23717(15) 0.29143(4) 0.84631(10) 1.000 0.0269(5)
N2 N Uani 0.61536(15) 0.24545(4) 1.03680(10) 1.000 0.0254(5)
C1 C Uani 0.60395(18) 0.25070(5) 0.95622(12) 1.000 0.0262(6)
C2 C Uani 0.72130(18) 0.25929(5) 0.91563(11) 1.000 0.0243(6)
C3 C Uani 0.7499(2) 0.24816(6) 1.07825(12) 1.000 0.0337(7)
C4 C Uani 0.87276(18) 0.25702(5) 1.04320(11) 1.000 0.0293(7)
C5 C Uani 0.85967(17) 0.26304(4) 0.95985(11) 1.000 0.0197(5)
C6 C Uani 0.98988(17) 0.27308(5) 0.92034(11) 1.000 0.0197(5)
C7 C Uani 1.00450(18) 0.26091(5) 0.84220(11) 1.000 0.0271(6)
C8 C Uani 1.10244(18) 0.29499(5) 0.96020(11) 1.000 0.0242(6)
C9 C Uani 1.1284(2) 0.27040(6) 0.80875(12) 1.000 0.0327(7)
C10 C Uani 1.22164(18) 0.30323(5) 0.92130(12) 1.000 0.0263(6)
N3 N Uani 0.80629(15) 0.08415(4) 0.40822(9) 1.000 0.0246(5)
N4 N Uani 0.18536(15) 0.13011(4) 0.60075(9) 1.000 0.0252(5)
C18 C Uani 0.29591(19) 0.10969(5) 0.63888(11) 1.000 0.0260(6)
C19 C Uani 0.41911(17) 0.10027(5) 0.60458(11) 1.000 0.0231(6)
C20 C Uani 0.43270(17) 0.11214(5) 0.52609(11) 1.000 0.0201(6)
C21 C Uani 0.31893(18) 0.13366(5) 0.48639(11) 1.000 0.0250(6)
C22 C Uani 0.19984(19) 0.14173(5) 0.52526(12) 1.000 0.0272(6)
C23 C Uani 0.56186(17) 0.10192(5) 0.48583(11) 1.000 0.0203(6)
C24 C Uani 0.69651(18) 0.09288(5) 0.53020(11) 1.000 0.0242(6)
C25 C Uani 0.81351(18) 0.08437(5) 0.48952(11) 1.000 0.0258(6)
C26 C Uani 0.55324(18) 0.10129(5) 0.40123(11) 1.000 0.0261(6)
C27 C Uani 0.67556(19) 0.09243(5) 0.36575(11) 1.000 0.0290(6)
N5 N Uani 0.16225(15) 0.02372(4) 0.57068(10) 1.000 0.0311(6)
C28 C Uani 0.18140(19) 0.02715(6) 0.49255(12) 1.000 0.0324(7)
C29 C Uani 0.31076(19) 0.01862(5) 0.46303(11) 1.000 0.0290(6)
C30 C Uani 0.42946(17) 0.00512(4) 0.51474(10) 1.000 0.0188(5)
C31 C Uani 0.41032(18) 0.00138(5) 0.59620(11) 1.000 0.0303(7)
C32 C Uani 0.2773(2) 0.01083(6) 0.61996(12) 1.000 0.0348(7)
N6 N Uani 0.78414(15) 0.31788(4) 0.38686(10) 1.000 0.0316(5)
N7 N Uani 0.12365(15) 0.35865(4) 0.54726(10) 1.000 0.0291(5)
C40 C Uani 0.2530(2) 0.35779(5) 0.59507(11) 1.000 0.0285(6)
C41 C Uani 0.38498(18) 0.35020(5) 0.56793(11) 1.000 0.0242(6)
C42 C Uani 0.38652(17) 0.34286(4) 0.48534(11) 1.000 0.0196(6)
C43 C Uani 0.25293(18) 0.34352(5) 0.43518(11) 1.000 0.0234(6)
C44 C Uani 0.12657(18) 0.35142(5) 0.46825(12) 1.000 0.0271(6)
C45 C Uani 0.52465(17) 0.33444(5) 0.45200(11) 1.000 0.0205(6)
C46 C Uani 0.64236(18) 0.31679(5) 0.49823(11) 1.000 0.0233(6)
C47 C Uani 0.76757(18) 0.30949(5) 0.46394(12) 1.000 0.0287(6)
C48 C Uani 0.67069(19) 0.33492(5) 0.34288(12) 1.000 0.0297(6)
C49 C Uani 0.54171(18) 0.34369(5) 0.37202(11) 1.000 0.0243(6)
N8 N Uani 1.31074(14) 0.07673(4) -0.08233(9) 1.000 0.0247(5)
N9 N Uani 0.68766(15) 0.04247(4) 0.11643(9) 1.000 0.0258(5)
C57 C Uani 0.79925(18) 0.04874(5) -0.00553(11) 1.000 0.0259(6)
C58 C Uani 0.93694(17) 0.05419(4) 0.03914(11) 1.000 0.0195(5)
C59 C Uani 0.94599(17) 0.05305(5) 0.12376(11) 1.000 0.0228(6)
C60 C Uani 0.82074(19) 0.04722(5) 0.15886(11) 1.000 0.0250(6)
C61 C Uani 1.06729(17) 0.06157(4) -0.00220(11) 1.000 0.0191(5)
C62 C Uani 1.18677(18) 0.08149(5) 0.03555(11) 1.000 0.0228(6)
C63 C Uani 1.30463(18) 0.08835(5) -0.00575(11) 1.000 0.0246(6)
C64 C Uani 1.07385(17) 0.04927(5) -0.08140(11) 1.000 0.0235(6)
C65 C Uani 1.19558(18) 0.05740(5) -0.11793(11) 1.000 0.0273(6)
C66 C Uani 0.67961(18) 0.04335(5) 0.03480(12) 1.000 0.0285(6)
O1 O Uani 0.52602(12) 0.09008(3) 0.82055(7) 1.000 0.0262(4)
O2 O Uani 0.55801(12) -0.04257(3) 0.80841(8) 1.000 0.0285(4)
C11 C Uani 0.92827(18) 0.03260(5) 0.70416(11) 1.000 0.0248(6)
C12 C Uani 0.61001(17) -0.00800(5) 0.79655(11) 1.000 0.0197(5)
C13 C Uani 0.53712(16) 0.02351(5) 0.81709(10) 1.000 0.0181(5)
C14 C Uani 0.59297(17) 0.05812(5) 0.80199(10) 1.000 0.0184(5)
C15 C Uani 0.72134(17) 0.06119(4) 0.76672(10) 1.000 0.0198(5)
C16 C Uani 0.79291(17) 0.02964(5) 0.74505(10) 1.000 0.0184(5)
C17 C Uani 0.73716(17) -0.00498(5) 0.76030(10) 1.000 0.0193(5)
O3 O Uani 1.43165(11) 0.37077(3) 0.16913(8) 1.000 0.0252(4)
O4 O Uani 1.38605(12) 0.23928(3) 0.12729(8) 1.000 0.0246(4)
C33 C Uani 0.99783(18) 0.30697(5) 0.23529(11) 1.000 0.0262(6)
C34 C Uani 1.20181(17) 0.27317(4) 0.17999(10) 1.000 0.0185(5)
C35 C Uani 1.14423(17) 0.30627(5) 0.20435(10) 1.000 0.0189(5)
C36 C Uani 1.22224(18) 0.33883(5) 0.19840(11) 1.000 0.0212(6)
C37 C Uani 1.35739(17) 0.33817(5) 0.16979(11) 1.000 0.0193(5)
C38 C Uani 1.41435(17) 0.30516(4) 0.14449(10) 1.000 0.0182(5)
C39 C Uani 1.33569(17) 0.27269(4) 0.14974(10) 1.000 0.0180(5)
O5 O Uani -0.01628(12) 0.20676(3) 0.27021(8) 1.000 0.0245(4)
O6 O Uani 0.03955(12) 0.07623(3) 0.32396(7) 1.000 0.0239(4)
C50 C Uani 0.41503(18) 0.14274(5) 0.20178(11) 1.000 0.0250(6)
C51 C Uani 0.08603(17) 0.10925(4) 0.29683(10) 1.000 0.0186(5)
C52 C Uani 0.21742(17) 0.10937(4) 0.26402(10) 1.000 0.0183(5)
C53 C Uani 0.27144(17) 0.14211(5) 0.23578(10) 1.000 0.0181(5)
C54 C Uani 0.19231(17) 0.17463(5) 0.23984(11) 1.000 0.0200(5)
C55 C Uani 0.05944(17) 0.17436(5) 0.27076(11) 1.000 0.0190(5)
C56 C Uani 0.00592(16) 0.14167(5) 0.30020(10) 1.000 0.0182(5)
H1 H Uani 0.49426 0.24922 0.92301 1.000 0.0386
H2 H Uani 0.70072 0.26330 0.85019 1.000 0.0383
H3 H Uani 0.75912 0.24153 1.14258 1.000 0.0397
H4 H Uani 0.97837 0.25701 1.08118 1.000 0.0394
H7 H Uani 0.92389 0.24333 0.80722 1.000 0.0380
H8 H Uani 1.09539 0.30597 1.02042 1.000 0.0391
H9 H Uani 1.14086 0.26058 0.74826 1.000 0.0378
H10 H Uani 1.30917 0.31995 0.95281 1.000 0.0388
H18 H Uani 0.28407 0.10000 0.69955 1.000 0.0377
H19 H Uani 0.50080 0.08285 0.63915 1.000 0.0375
H21 H Uani 0.32015 0.14419 0.42522 1.000 0.0373
H22 H Uani 0.11069 0.15848 0.49554 1.000 0.0375
H24 H Uani 0.71228 0.09178 0.59624 1.000 0.0374
H25 H Uani 0.91728 0.07695 0.52482 1.000 0.0373
H26 H Uani 0.45295 0.10747 0.36124 1.000 0.0371
H27 H Uani 0.66729 0.09166 0.29984 1.000 0.0370
H28 H Uani 0.09050 0.03876 0.45200 1.000 0.0374
H29 H Uani 0.31486 0.02230 0.39843 1.000 0.0372
H31 H Uani 0.49682 -0.00826 0.64239 1.000 0.0377
H32 H Uani 0.26408 0.00950 0.68394 1.000 0.0378
H40 H Uani 0.25262 0.36375 0.65917 1.000 0.0384
H41 H Uani 0.48390 0.35015 0.61169 1.000 0.0380
H43 H Uani 0.24672 0.33812 0.37042 1.000 0.0380
H44 H Uani 0.02115 0.35235 0.43015 1.000 0.0384
H46 H Uani 0.63478 0.30776 0.55990 1.000 0.0376
H47 H Uani 0.85766 0.29575 0.50104 1.000 0.0373
H48 H Uani 0.68327 0.34191 0.28058 1.000 0.0375
H49 H Uani 0.45528 0.35728 0.33178 1.000 0.0379
H57 H Uani 0.78044 0.04994 -0.07155 1.000 0.0373
H59 H Uani 1.04941 0.05613 0.16310 1.000 0.0369
H60 H Uani 0.82731 0.04585 0.22465 1.000 0.0370
H62 H Uani 1.18841 0.09179 0.09712 1.000 0.0368
H63 H Uani 1.39620 0.10470 0.02259 1.000 0.0369
H64 H Uani 0.98542 0.03368 -0.11545 1.000 0.0373
H65 H Uani 1.20294 0.04849 -0.17971 1.000 0.0373
H66 H Uani 0.57055 0.04038 0.00142 1.000 0.0373
H1O H Uani 0.45104 0.08510 0.85682 1.000 0.0350
H2O H Uani 0.47073 -0.04086 0.83727 1.000 0.0353
H11A H Uani 1.01154 0.01303 0.72773 1.000 0.0442
H11B H Uani 0.90792 0.02830 0.63917 1.000 0.0437
H11C H Uani 0.97827 0.05951 0.71079 1.000 0.0439
H13 H Uani 0.43889 0.02036 0.84564 1.000 0.0384
H15 H Uani 0.76812 0.08794 0.75650 1.000 0.0379
H17 H Uani 0.79283 -0.02952 0.74320 1.000 0.0383
H3O H Uani 1.52238 0.36762 0.14378 1.000 0.0337
H4O H Uani 1.46767 0.24216 0.09445 1.000 0.0335
H33A H Uani 0.96680 0.28052 0.25725 1.000 0.0431
H33B H Uani 0.90872 0.31270 0.18764 1.000 0.0432
H33C H Uani 0.99288 0.32820 0.28043 1.000 0.0432
H34 H Uani 1.14408 0.24742 0.18535 1.000 0.0369
H36 H Uani 1.17872 0.36466 0.21773 1.000 0.0372
H38 H Uani 1.51950 0.30460 0.12222 1.000 0.0368
H5O H Uani -0.10401 0.20500 0.29869 1.000 0.0346
H6O H Uani -0.04615 0.07991 0.35339 1.000 0.0342
H50A H Uani 0.45030 0.11526 0.18892 1.000 0.0432
H50B H Uani 0.40629 0.15749 0.14479 1.000 0.0433
H50C H Uani 0.49940 0.15431 0.24609 1.000 0.0431
H52 H Uani 0.27556 0.08366 0.25889 1.000 0.0372
H54 H Uani 0.23314 0.19982 0.21576 1.000 0.0375
H56 H Uani -0.09788 0.14235 0.32395 1.000 0.0376
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_
_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 N1 C10 116.25(15) . . yes
C1 N2 C3 116.23(15) . . yes
C14 O1 H1O 111.00 . . no
C12 O2 H2O 110.00 . . no
C25 N3 C27 116.23(15) . . yes
C18 N4 C22 116.33(15) . . yes
C37 O3 H3O 111.00 . . no
C39 O4 H4O 112.00 . . no
C28 N5 C32 115.22(15) . . yes
C55 O5 H5O 113.00 . . no
C51 O6 H6O 111.00 . . no
C47 N6 C48 116.04(15) . . yes
C40 N7 C44 115.95(15) . . yes
C63 N8 C65 116.44(14) . . yes
C60 N9 C66 116.40(15) . . yes
N2 C1 C2 123.82(16) . . yes
C1 C2 C5 119.25(17) . . no
N2 C3 C4 123.98(18) . . yes
C3 C4 C5 119.45(16) . . no
C2 C5 C6 122.03(16) . . no
C2 C5 C4 117.24(15) . . no
C4 C5 C6 120.74(15) . . no
C7 C6 C8 117.29(15) . . no
C5 C6 C8 121.48(16) . . no
C5 C6 C7 121.23(15) . . no
C6 C7 C9 119.08(16) . . no
C6 C8 C10 119.29(17) . . no
N1 C9 C7 124.22(18) . . yes
N1 C10 C8 123.85(16) . . yes
N2 C1 H1 116.00 . . no
C2 C1 H1 120.00 . . no
C1 C2 H2 118.00 . . no
C5 C2 H2 122.00 . . no
C4 C3 H3 120.00 . . no
N2 C3 H3 115.00 . . no
C5 C4 H4 122.00 . . no
C3 C4 H4 119.00 . . no
C9 C7 H7 118.00 . . no
C6 C7 H7 122.00 . . no
C10 C8 H8 120.00 . . no
C6 C8 H8 121.00 . . no
N1 C9 H9 117.00 . . no
C7 C9 H9 119.00 . . no
N1 C10 H10 117.00 . . no
C8 C10 H10 119.00 . . no
N4 C18 C19 123.79(17) . . yes
C18 C19 C20 119.54(16) . . no
C19 C20 C21 117.00(15) . . no
C19 C20 C23 121.46(15) . . no
C21 C20 C23 121.54(16) . . no
C20 C21 C22 119.57(17) . . no
N4 C22 C21 123.77(17) . . yes
C20 C23 C26 121.08(15) . . no
C20 C23 C24 122.16(16) . . no
C24 C23 C26 116.77(15) . . no
C23 C24 C25 119.62(16) . . no
N3 C25 C24 123.86(16) . . yes
C23 C26 C27 119.72(16) . . no
N3 C27 C26 123.80(17) . . yes
N4 C18 H18 117.00 . . no
C19 C18 H18 120.00 . . no
C20 C19 H19 122.00 . . no
C18 C19 H19 119.00 . . no
C22 C21 H21 118.00 . . no
C20 C21 H21 122.00 . . no
C21 C22 H22 121.00 . . no
N4 C22 H22 116.00 . . no
C23 C24 H24 122.00 . . no
C25 C24 H24 119.00 . . no
N3 C25 H25 117.00 . . no
C24 C25 H25 119.00 . . no
C23 C26 H26 122.00 . . no
C27 C26 H26 118.00 . . no
N3 C27 H27 117.00 . . no
C26 C27 H27 119.00 . . no
N5 C28 C29 123.82(17) . . yes
C28 C29 C30 120.46(17) . . no
C29 C30 C30 122.32(15) . 3_656 no
C30 C30 C31 121.60(14) 3_656 . no
C29 C30 C31 116.08(15) . . no
C30 C31 C32 119.23(16) . . no
N5 C32 C31 125.18(18) . . yes
N5 C28 H28 116.00 . . no
C29 C28 H28 120.00 . . no
C30 C29 H29 121.00 . . no
C28 C29 H29 118.00 . . no
C32 C31 H31 118.00 . . no
C30 C31 H31 122.00 . . no
N5 C32 H32 115.00 . . no
C31 C32 H32 119.00 . . no
N7 C40 C41 124.43(17) . . yes
C40 C41 C42 119.03(16) . . no
C41 C42 C45 121.85(15) . . no
C43 C42 C45 121.06(16) . . no
C41 C42 C43 117.09(15) . . no
C42 C43 C44 119.53(17) . . no
N7 C44 C43 123.98(16) . . yes
C46 C45 C49 116.75(15) . . no
C42 C45 C46 122.12(16) . . no
C42 C45 C49 121.13(15) . . no
C45 C46 C47 119.59(17) . . no
N6 C47 C46 124.02(16) . . yes
N6 C48 C49 124.16(18) . . yes
C45 C49 C48 119.44(16) . . no
N7 C40 H40 117.00 . . no
C41 C40 H40 119.00 . . no
C42 C41 H41 122.00 . . no
C40 C41 H41 119.00 . . no
C44 C43 H43 120.00 . . no
C42 C43 H43 121.00 . . no
C43 C44 H44 121.00 . . no
N7 C44 H44 115.00 . . no
C47 C46 H46 120.00 . . no
C45 C46 H46 121.00 . . no
C46 C47 H47 118.00 . . no
N6 C47 H47 118.00 . . no
C49 C48 H48 119.00 . . no
N6 C48 H48 117.00 . . no
C45 C49 H49 122.00 . . no
C48 C49 H49 119.00 . . no
C58 C57 C66 119.61(17) . . no
C57 C58 C59 117.01(15) . . no
C59 C58 C61 121.89(15) . . no
C57 C58 C61 121.09(16) . . no
C58 C59 C60 119.42(15) . . no
N9 C60 C59 123.98(17) . . yes
C62 C61 C64 117.01(15) . . no
C58 C61 C62 121.77(16) . . no
C58 C61 C64 121.21(15) . . no
C61 C62 C63 119.88(17) . . no
N8 C63 C62 123.20(16) . . yes
C61 C64 C65 119.21(16) . . no
N8 C65 C64 124.25(17) . . yes
N9 C66 C57 123.59(16) . . yes
C58 C57 H57 123.00 . . no
C66 C57 H57 118.00 . . no
C60 C59 H59 119.00 . . no
C58 C59 H59 122.00 . . no
C59 C60 H60 120.00 . . no
N9 C60 H60 116.00 . . no
C61 C62 H62 121.00 . . no
C63 C62 H62 120.00 . . no
N8 C63 H63 117.00 . . no
C62 C63 H63 120.00 . . no
C65 C64 H64 119.00 . . no
C61 C64 H64 122.00 . . no
N8 C65 H65 115.00 . . no
C64 C65 H65 121.00 . . no
N9 C66 H66 115.00 . . no
C57 C66 H66 121.00 . . no
O2 C12 C17 117.85(15) . . yes
C13 C12 C17 120.30(16) . . no
O2 C12 C13 121.81(14) . . yes
C12 C13 C14 119.53(15) . . no
O1 C14 C15 117.52(15) . . yes
C13 C14 C15 120.24(15) . . no
O1 C14 C13 122.24(14) . . yes
C14 C15 C16 120.16(15) . . no
C11 C16 C15 120.67(15) . . no
C15 C16 C17 119.58(15) . . no
C11 C16 C17 119.75(15) . . no
C12 C17 C16 120.18(16) . . no
C16 C11 H11A 113.00 . . no
C16 C11 H11B 113.00 . . no
H11B C11 H11C 104.00 . . no
H11A C11 H11B 106.00 . . no
C16 C11 H11C 113.00 . . no
H11A C11 H11C 107.00 . . no
C14 C13 H13 122.00 . . no
C12 C13 H13 119.00 . . no
C14 C15 H15 121.00 . . no
C16 C15 H15 119.00 . . no
C16 C17 H17 119.00 . . no
C12 C17 H17 120.00 . . no
C35 C34 C39 120.40(14) . . no
C33 C35 C36 120.32(16) . . no
C34 C35 C36 119.19(15) . . no
C33 C35 C34 120.47(15) . . no
C35 C36 C37 120.30(16) . . no
C36 C37 C38 120.58(16) . . no
O3 C37 C38 121.99(14) . . yes
O3 C37 C36 117.43(15) . . yes
C37 C38 C39 119.07(15) . . no
C34 C39 C38 120.44(14) . . no
O4 C39 C34 117.35(13) . . yes
O4 C39 C38 122.19(14) . . yes
C35 C33 H33B 112.00 . . no
C35 C33 H33A 113.00 . . no
H33A C33 H33C 111.00 . . no
H33B C33 H33C 106.00 . . no
C35 C33 H33C 112.00 . . no
H33A C33 H33B 102.00 . . no
C35 C34 H34 120.00 . . no
C39 C34 H34 119.00 . . no
C35 C36 H36 120.00 . . no
C37 C36 H36 120.00 . . no
C37 C38 H38 121.00 . . no
C39 C38 H38 120.00 . . no
O6 C51 C56 122.20(14) . . yes
O6 C51 C52 117.33(13) . . yes
C52 C51 C56 120.46(14) . . no
C51 C52 C53 120.25(14) . . no
C50 C53 C52 120.74(15) . . no
C52 C53 C54 119.40(15) . . no
C50 C53 C54 119.85(15) . . no
C53 C54 C55 120.37(16) . . no
O5 C55 C54 117.83(15) . . yes
O5 C55 C56 121.79(14) . . yes
C54 C55 C56 120.38(16) . . no
C51 C56 C55 119.12(14) . . no
C53 C50 H50A 111.00 . . no
C53 C50 H50B 112.00 . . no
C53 C50 H50C 110.00 . . no
H50A C50 H50B 106.00 . . no
H50A C50 H50C 107.00 . . no
H50B C50 H50C 111.00 . . no
C51 C52 H52 120.00 . . no
C53 C52 H52 120.00 . . no
C53 C54 H54 119.00 . . no
C55 C54 H54 121.00 . . no
C51 C56 H56 122.00 . . no
C55 C56 H56 119.00 . . no
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
N1 C9 1.341(2) . yes
N1 C10 1.339(3) . yes
O1 C14 1.366(2) . yes
N2 C3 1.335(2) . yes
O2 C12 1.364(2) . yes
N2 C1 1.337(3) . yes
O1 H1O 0.9900 . no
O2 H2O 0.9900 . no
N3 C25 1.338(2) . yes
N3 C27 1.342(2) . yes
O3 C37 1.365(2) . yes
N4 C22 1.342(2) . yes
O4 C39 1.3653(19) . yes
N4 C18 1.343(2) . yes
O3 H3O 0.9900 . no
O4 H4O 0.9900 . no
O5 C55 1.364(2) . yes
N5 C28 1.334(3) . yes
N5 C32 1.330(2) . yes
O6 C51 1.3665(18) . yes
O5 H5O 0.9900 . no
O6 H6O 0.9900 . no
N6 C48 1.339(2) . yes
N6 C47 1.340(3) . yes
N7 C40 1.337(2) . yes
N7 C44 1.337(3) . yes
N8 C63 1.344(2) . yes
N8 C65 1.338(2) . yes
N9 C60 1.337(2) . yes
N9 C66 1.343(2) . yes
C1 C2 1.384(2) . no
C2 C5 1.386(2) . no
C3 C4 1.379(3) . no
C4 C5 1.385(3) . no
C5 C6 1.488(2) . no
C6 C7 1.390(3) . no
C6 C8 1.397(2) . no
C7 C9 1.379(3) . no
C8 C10 1.380(2) . no
C1 H1 1.0800 . no
C2 H2 1.0800 . no
C3 H3 1.0800 . no
C4 H4 1.0800 . no
C7 H7 1.0800 . no
C8 H8 1.0800 . no
C9 H9 1.0800 . no
C10 H10 1.0800 . no
C18 C19 1.380(2) . no
C19 C20 1.390(3) . no
C20 C21 1.395(2) . no
C20 C23 1.488(2) . no
C21 C22 1.377(2) . no
C23 C26 1.391(3) . no
C23 C24 1.391(2) . no
C24 C25 1.382(2) . no
C26 C27 1.378(2) . no
C18 H18 1.0800 . no
C19 H19 1.0800 . no
C21 H21 1.0800 . no
C22 H22 1.0800 . no
C24 H24 1.0800 . no
C25 H25 1.0800 . no
C26 H26 1.0800 . no
C27 H27 1.0800 . no
C28 C29 1.384(3) . no
C29 C30 1.382(2) . no
C30 C30 1.496(2) 3_656 no
C30 C31 1.390(2) . no
C31 C32 1.381(3) . no
C28 H28 1.0800 . no
C29 H29 1.0800 . no
C31 H31 1.0800 . no
C32 H32 1.0800 . no
C40 C41 1.381(3) . no
C41 C42 1.394(3) . no
C42 C45 1.487(2) . no
C42 C43 1.386(2) . no
C43 C44 1.383(2) . no
C45 C49 1.395(3) . no
C45 C46 1.393(2) . no
C46 C47 1.379(2) . no
C48 C49 1.380(2) . no
C40 H40 1.0800 . no
C41 H41 1.0800 . no
C43 H43 1.0800 . no
C44 H44 1.0800 . no
C46 H46 1.0800 . no
C47 H47 1.0800 . no
C48 H48 1.0800 . no
C49 H49 1.0800 . no
C57 C66 1.379(2) . no
C57 C58 1.391(2) . no
C58 C59 1.392(3) . no
C58 C61 1.486(2) . no
C59 C60 1.378(2) . no
C61 C64 1.393(3) . no
C61 C62 1.390(2) . no
C62 C63 1.383(2) . no
C64 C65 1.377(2) . no
C57 H57 1.0800 . no
C59 H59 1.0800 . no
C60 H60 1.0800 . no
C62 H62 1.0800 . no
C63 H63 1.0800 . no
C64 H64 1.0800 . no
C65 H65 1.0800 . no
C66 H66 1.0800 . no
C11 C16 1.502(2) . no
C12 C13 1.390(2) . no
C12 C17 1.392(2) . no
C13 C14 1.390(2) . no
C14 C15 1.393(2) . no
C15 C16 1.390(2) . no
C16 C17 1.391(3) . no
C11 H11C 1.0800 . no
C11 H11B 1.0800 . no
C11 H11A 1.0800 . no
C13 H13 1.0800 . no
C15 H15 1.0800 . no
C17 H17 1.0800 . no
C33 C35 1.507(2) . no
C34 C35 1.393(2) . no
C34 C39 1.394(2) . no
C35 C36 1.391(2) . no
C36 C37 1.392(2) . no
C37 C38 1.393(2) . no
C38 C39 1.390(2) . no
C33 H33C 1.0800 . no
C33 H33A 1.0800 . no
C33 H33B 1.0800 . no
C34 H34 1.0800 . no
C36 H36 1.0800 . no
C38 H38 1.0800 . no
C50 C53 1.507(2) . no
C51 C56 1.392(2) . no
C51 C52 1.393(2) . no
C52 C53 1.391(2) . no
C53 C54 1.391(2) . no
C54 C55 1.390(2) . no
C55 C56 1.396(2) . no
C50 H50A 1.0800 . no
C50 H50B 1.0800 . no
C50 H50C 1.0800 . no
C52 H52 1.0800 . no
C54 H54 1.0800 . no
C56 H56 1.0800 . no
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
O6 C28 3.412(2) . no
O6 N3 2.7329(18) 1_455 no
O1 H36 2.8700 4_455 no
O1 H18 2.8100 . no
O3 H49 2.7100 1_655 no
O4 H54 2.6000 1_655 no
O4 H9 2.8700 4_554 no
O5 H33A 2.6800 1_455 no
O5 H34 2.6300 1_455 no
O6 H17 2.6400 3_656 no
O6 H28 2.5100 . no
N1 O5 2.7452(19) 4_655 no
N2 O4 2.7614(19) 1_456 no
N3 O6 2.7329(18) 1_655 no
N3 C56 3.438(2) 1_655 no
N4 O3 2.7335(18) 4_355 no
N5 C11 3.307(2) 1_455 no
N6 C33 3.418(2) . no
N7 C50 3.404(2) 4_455 no
N8 O1 2.7617(18) 1_654 no
N8 C13 3.433(2) 1_654 no
N9 C13 3.440(2) 3_656 no
N9 O2 2.7283(18) 3_656 no
N1 H5O 1.7600 4_655 no
N1 H56 2.8900 4_655 no
N2 H38 2.7800 1_456 no
N2 H4O 1.7700 1_456 no
N2 H47 2.8000 4_455 no
N3 H56 2.7400 1_655 no
N3 H6O 1.7400 1_655 no
N4 H3O 1.7500 4_355 no
N4 H38 2.8600 4_355 no
N5 H11B 2.7400 1_455 no
N6 H33C 2.8100 . no
N6 H44 2.5300 1_655 no
N7 H63 2.4700 4_355 no
N7 H50B 2.8000 4_455 no
N8 H1O 1.7700 1_654 no
N8 H66 2.9100 1_655 no
N8 H13 2.7100 1_654 no
N9 H13 2.6700 3_656 no
N9 H2O 1.7400 3_656 no
C2 C55 3.571(3) 4_555 no
C2 O5 3.262(2) 4_555 no
C4 C34 3.572(2) 1_556 no
C7 C39 3.560(2) 4_455 no
C11 N5 3.307(2) 1_655 no
C12 C31 3.579(3) . no
C18 C32 3.595(3) . no
C19 C32 3.514(3) . no
C19 C31 3.584(3) . no
C24 C37 3.580(3) 4_455 no
C24 O3 3.215(2) 4_455 no
C26 C52 3.588(2) . no
C27 C31 3.563(3) 3_656 no
C28 O6 3.412(2) . no
C31 C12 3.579(3) . no
C31 C19 3.584(3) . no
C31 C27 3.563(3) 3_656 no
C32 C19 3.514(3) . no
C32 C18 3.595(3) . no
C33 N6 3.418(2) . no
C37 C49 3.543(3) 1_655 no
C39 C7 3.560(2) 4_554 no
C41 C58 3.536(2) 4_455 no
C44 O1 3.270(2) 4_454 no
C45 C62 3.583(3) 4_455 no
C47 O4 3.287(2) 4_455 no
C49 C37 3.543(3) 1_455 no
C52 C26 3.588(2) . no
C56 N3 3.438(2) 1_455 no
C57 C14 3.493(2) 1_554 no
C59 O6 3.411(2) 1_655 no
C60 O6 3.333(2) 1_655 no
C1 H47 3.0000 4_455 no
C1 H4O 2.7700 1_456 no
C2 H7 2.8200 . no
C3 H4O 2.6600 1_456 no
C4 H8 2.7800 . no
C7 H2 2.8200 . no
C8 H4 2.8000 . no
C9 H5O 2.6500 4_655 no
C9 H50C 3.0900 4_555 no
C10 H5O 2.7700 4_655 no
C12 H31 2.6200 . no
C13 H31 3.0900 . no
C14 H19 2.8500 . no
C15 H19 2.8300 . no
C15 H36 2.8200 4_455 no
C15 H24 3.0200 . no
C16 H29 3.0800 3_656 no
C17 H31 2.7400 . no
C17 H29 2.6800 3_656 no
C18 H3O 2.6600 4_355 no
C18 H33B 3.0700 4_455 no
C19 H36 3.1000 4_455 no
C19 H24 2.7400 . no
C21 H26 2.7200 . no
C22 H3O 2.7400 4_355 no
C24 H19 2.7400 . no
C25 H6O 2.7500 1_655 no
C26 H21 2.7200 . no
C27 H56 2.9200 1_655 no
C27 H6O 2.6400 1_655 no
C28 H11B 2.9900 3_656 no
C29 H11B 2.9800 3_656 no
C29 H31 2.6800 3_656 no
C31 H29 2.6600 3_656 no
C34 H7 2.7900 4_554 no
C34 H54 2.7300 1_655 no
C35 H43 3.0100 1_655 no
C36 H43 2.8200 1_655 no
C36 H49 2.9400 1_655 no
C37 H49 2.7900 1_655 no
C39 H7 2.6800 4_554 no
C39 H54 3.0500 1_655 no
C41 H46 2.7900 . no
C43 H49 2.7400 . no
C44 H63 2.8900 4_355 no
C46 H41 2.8100 . no
C47 H44 2.9200 1_655 no
C49 H43 2.7200 . no
C50 H26 2.9100 . no
C51 H21 3.0800 . no
C52 H17 2.8900 3_656 no
C52 H26 2.5200 . no
C52 H21 2.9800 . no
C53 H26 2.7800 . no
C54 H34 2.8000 1_455 no
C57 H64 2.7200 . no
C59 H62 2.7200 . no
C60 H2O 2.7000 3_656 no
C62 H59 2.7600 . no
C63 H1O 2.8000 1_654 no
C63 H66 2.9900 1_655 no
C64 H57 2.7300 . no
C65 H13 2.7500 1_654 no
C65 H1O 2.6400 1_654 no
C66 H2O 2.6900 3_656 no
H1 H47 2.5200 4_455 no
H1O H13 2.3500 . no
H2 C54 2.8900 4_555 no
H2 O5 2.4900 4_555 no
H2 C7 2.8200 . no
H2 H7 2.3800 . no
H2 C55 2.8400 4_555 no
H2O H13 2.2400 . no
H3 H9 2.1900 4_455 no
H3O H38 2.3100 . no
H4 C34 2.5100 1_556 no
H4 H8 2.3700 . no
H4 C8 2.8000 . no
H4 C35 2.9700 1_556 no
H4 H34 2.1700 1_556 no
H4O H38 2.3400 . no
H5O H56 2.3100 . no
H6O C27 2.6400 1_455 no
H6O H28 2.4300 . no
H6O H56 2.3500 . no
H6O C25 2.7500 1_455 no
H6O N3 1.7400 1_455 no
H7 C39 2.6800 4_455 no
H7 C34 2.7900 4_455 no
H7 H2 2.3800 . no
H7 C2 2.8200 . no
H8 H4 2.3700 . no
H8 C34 2.9400 1_556 no
H8 C4 2.7800 . no
H8 C35 3.0100 1_556 no
H9 H3 2.1900 4_554 no
H9 O4 2.8700 4_455 no
H11A H17 2.5800 . no
H11A H32 2.5300 1_655 no
H11B C28 2.9900 3_656 no
H11B C29 2.9800 3_656 no
H11B N5 2.7400 1_655 no
H11B H25 2.6000 . no
H11C O3 2.6400 4_455 no
H11C H15 2.4000 . no
H13 H2O 2.2400 . no
H13 H1O 2.3500 . no
H15 O3 2.6800 4_455 no
H15 H36 1.9700 4_455 no
H15 H11C 2.4000 . no
H15 C36 2.8300 4_455 no
H17 H29 2.4300 3_656 no
H17 H11A 2.5800 . no
H18 O1 2.8100 . no
H19 C15 2.8300 . no
H19 H24 2.1900 . no
H19 C14 2.8500 . no
H19 C24 2.7400 . no
H21 C52 2.9800 . no
H21 C51 3.0800 . no
H21 C26 2.7200 . no
H21 H26 2.1800 . no
H24 C19 2.7400 . no
H24 O3 2.5900 4_455 no
H24 C36 3.0200 4_455 no
H24 H19 2.1900 . no
H24 C15 3.0200 . no
H24 C37 3.0400 4_455 no
H25 H11B 2.6000 . no
H25 H28 2.5400 1_655 no
H26 C52 2.5200 . no
H26 H21 2.1800 . no
H26 C50 2.9100 . no
H26 C21 2.7200 . no
H26 H52 2.3500 . no
H26 C53 2.7800 . no
H28 O6 2.5100 . no
H28 H6O 2.4300 . no
H28 H25 2.5400 1_455 no
H29 C31 2.6600 3_656 no
H29 C17 2.6800 3_656 no
H29 H31 2.0100 3_656 no
H29 H17 2.4300 3_656 no
H29 C16 3.0800 3_656 no
H31 C12 2.6200 . no
H31 H29 2.0100 3_656 no
H31 C29 2.6800 3_656 no
H31 C17 2.7400 . no
H31 C13 3.0900 . no
H32 H11A 2.5300 1_455 no
H33A O5 2.6800 1_655 no
H33A H34 2.4600 . no
H33C N6 2.8100 . no
H33C H36 2.5000 . no
H34 C54 2.8000 1_655 no
H34 H33A 2.4600 . no
H34 H54 1.9500 1_655 no
H34 O5 2.6300 1_655 no
H36 H33C 2.5000 . no
H38 H3O 2.3100 . no
H38 H4O 2.3400 . no
H40 C56 3.0700 4_555 no
H41 H46 2.3100 . no
H41 C46 2.8100 . no
H41 C54 2.8000 4_555 no
H41 C55 2.7700 4_555 no
H43 C35 3.0100 1_455 no
H43 H49 2.2200 . no
H43 C36 2.8200 1_455 no
H43 C49 2.7200 . no
H44 N6 2.5300 1_455 no
H44 H63 2.5600 4_355 no
H44 C47 2.9200 1_455 no
H44 O1 2.7700 4_454 no
H46 C54 3.0200 4_555 no
H46 H41 2.3100 . no
H46 C41 2.7900 . no
H47 N2 2.8000 4_554 no
H47 C1 3.0000 4_554 no
H47 O4 2.4300 4_455 no
H47 H4O 2.2100 4_455 no
H47 H1 2.5200 4_554 no
H49 H43 2.2200 . no
H49 C43 2.7400 . no
H49 O3 2.7100 1_455 no
H49 C36 2.9400 1_455 no
H49 C37 2.7900 1_455 no
H50A H52 2.4000 . no
H50A O2 2.6300 3_656 no
H52 H26 2.3500 . no
H52 C17 2.8700 3_656 no
H52 H17 2.0600 3_656 no
H52 H50A 2.4000 . no
H52 O2 2.5000 3_656 no
H54 O4 2.6000 1_455 no
H54 C39 3.0500 1_455 no
H54 H34 1.9500 1_455 no
H54 C34 2.7300 1_455 no
H56 H5O 2.3100 . no
H56 H6O 2.3500 . no
H56 N3 2.7400 1_455 no
H56 C27 2.9200 1_455 no
H57 C13 2.8600 1_554 no
H57 C14 2.5400 1_554 no
H57 C15 2.6900 1_554 no
H57 C64 2.7300 . no
H57 H64 2.1900 . no
H59 O6 2.7700 1_655 no
H59 C51 2.9200 1_655 no
H59 C52 2.8600 1_655 no
H59 C62 2.7600 . no
H59 H62 2.2100 . no
H60 O6 2.6200 1_655 no
H60 H6O 2.5900 1_655 no
H62 C52 2.8100 1_655 no
H62 C53 2.9500 1_655 no
H62 C59 2.7200 . no
H62 H59 2.2100 . no
H64 C11 2.9600 1_554 no
H64 C15 3.0700 1_554 no
H64 C16 2.7100 1_554 no
H64 C57 2.7200 . no
H64 H57 2.1900 . no
H65 C11 3.0100 1_554 no
H65 H11A 2.5200 1_554 no
H65 H11C 2.5900 1_554 no
H65 H13 2.3800 1_654 no
H66 C13 3.0800 1_554 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
O6 H6O N3 0.9900 1.7400 2.7329(18) 177.00 1_455 yes
C2 H2 O5 1.0800 2.4900 3.262(2) 127.00 4_555 yes
C24 H24 O3 1.0800 2.5900 3.215(2) 116.00 4_455 yes
C28 H28 O6 1.0800 2.5100 3.412(2) 141.00 . yes
C44 H44 N6 1.0800 2.5300 3.474(2) 145.00 1_455 yes
C47 H47 O4 1.0800 2.4300 3.287(2) 135.00 4_455 yes
C52 H52 O2 1.0800 2.5000 3.4999(19) 152.00 3_656 yes
C54 H54 O4 1.0800 2.6000 3.612(2) 156.00 1_455 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_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C10 N1 C9 C7 0.6(3) . . . no
C9 N1 C10 C8 -0.1(3) . . . no
C3 N2 C1 C2 -1.4(3) . . . no
C1 N2 C3 C4 2.1(3) . . . no
C27 N3 C25 C24 -0.7(3) . . . no
C25 N3 C27 C26 0.8(3) . . . no
C22 N4 C18 C19 -0.5(3) . . . no
C18 N4 C22 C21 0.4(3) . . . no
C28 N5 C32 C31 0.4(3) . . . no
C32 N5 C28 C29 -0.8(3) . . . no
C47 N6 C48 C49 -0.5(3) . . . no
C48 N6 C47 C46 1.2(3) . . . no
C40 N7 C44 C43 -0.2(3) . . . no
C44 N7 C40 C41 0.2(3) . . . no
C63 N8 C65 C64 0.5(3) . . . no
C65 N8 C63 C62 -0.6(3) . . . no
C66 N9 C60 C59 0.5(3) . . . no
C60 N9 C66 C57 0.1(3) . . . no
N2 C1 C2 C5 -0.4(3) . . . no
C1 C2 C5 C6 -178.57(16) . . . no
C1 C2 C5 C4 1.5(2) . . . no
N2 C3 C4 C5 -1.1(3) . . . no
C3 C4 C5 C2 -0.8(3) . . . no
C3 C4 C5 C6 179.27(17) . . . no
C4 C5 C6 C7 145.41(17) . . . no
C2 C5 C6 C8 145.62(18) . . . no
C2 C5 C6 C7 -34.6(2) . . . no
C4 C5 C6 C8 -34.4(2) . . . no
C8 C6 C7 C9 1.0(3) . . . no
C5 C6 C7 C9 -178.86(17) . . . no
C5 C6 C8 C10 179.35(16) . . . no
C7 C6 C8 C10 -0.5(3) . . . no
C6 C7 C9 N1 -1.1(3) . . . no
C6 C8 C10 N1 0.0(3) . . . no
N4 C18 C19 C20 -0.1(3) . . . no
C18 C19 C20 C23 -178.52(17) . . . no
C18 C19 C20 C21 0.7(3) . . . no
C23 C20 C21 C22 178.48(17) . . . no
C19 C20 C23 C26 155.66(18) . . . no
C21 C20 C23 C26 -23.5(3) . . . no
C19 C20 C21 C22 -0.7(3) . . . no
C21 C20 C23 C24 155.96(18) . . . no
C19 C20 C23 C24 -24.9(3) . . . no
C20 C21 C22 N4 0.2(3) . . . no
C26 C23 C24 C25 0.9(3) . . . no
C24 C23 C26 C27 -0.8(3) . . . no
C20 C23 C26 C27 178.70(17) . . . no
C20 C23 C24 C25 -178.63(17) . . . no
C23 C24 C25 N3 -0.1(3) . . . no
C23 C26 C27 N3 -0.1(3) . . . no
N5 C28 C29 C30 1.1(3) . . . no
C28 C29 C30 C30 178.86(16) . . 3_656 no
C28 C29 C30 C31 -0.9(3) . . . no
C31 C30 C30 C29 -0.3(2) . 3_656 3_656 no
C29 C30 C30 C29 180.00(16) . 3_656 3_656 no
C29 C30 C30 C31 0.3(2) . 3_656 3_656 no
C30 C30 C31 C32 -179.24(16) 3_656 . . no
C31 C30 C30 C31 -180.00(16) . 3_656 3_656 no
C29 C30 C31 C32 0.5(2) . . . no
C30 C31 C32 N5 -0.3(3) . . . no
N7 C40 C41 C42 0.1(3) . . . no
C40 C41 C42 C43 -0.3(2) . . . no
C40 C41 C42 C45 -179.93(17) . . . no
C41 C42 C45 C46 30.6(2) . . . no
C43 C42 C45 C49 30.5(2) . . . no
C41 C42 C45 C49 -149.91(17) . . . no
C43 C42 C45 C46 -148.98(18) . . . no
C41 C42 C43 C44 0.3(2) . . . no
C45 C42 C43 C44 179.94(15) . . . no
C42 C43 C44 N7 0.0(3) . . . no
C42 C45 C46 C47 179.63(16) . . . no
C49 C45 C46 C47 0.2(3) . . . no
C46 C45 C49 C48 0.5(3) . . . no
C42 C45 C49 C48 -179.02(16) . . . no
C45 C46 C47 N6 -1.0(3) . . . no
N6 C48 C49 C45 -0.3(3) . . . no
C66 C57 C58 C59 1.4(2) . . . no
C66 C57 C58 C61 -177.54(15) . . . no
C58 C57 C66 N9 -1.0(3) . . . no
C57 C58 C59 C60 -0.9(2) . . . no
C61 C58 C59 C60 178.01(15) . . . no
C57 C58 C61 C62 152.85(17) . . . no
C57 C58 C61 C64 -26.1(2) . . . no
C59 C58 C61 C62 -26.0(2) . . . no
C59 C58 C61 C64 155.10(16) . . . no
C58 C59 C60 N9 0.0(3) . . . no
C58 C61 C62 C63 -178.73(15) . . . no
C64 C61 C62 C63 0.2(2) . . . no
C58 C61 C64 C65 178.67(15) . . . no
C62 C61 C64 C65 -0.3(2) . . . no
C61 C62 C63 N8 0.2(3) . . . no
C61 C64 C65 N8 -0.1(3) . . . no
O2 C12 C13 C14 -178.50(15) . . . no
C17 C12 C13 C14 -0.7(3) . . . no
O2 C12 C17 C16 178.48(15) . . . no
C13 C12 C17 C16 0.6(3) . . . no
C12 C13 C14 O1 179.77(15) . . . no
C12 C13 C14 C15 -0.2(2) . . . no
O1 C14 C15 C16 -178.78(14) . . . no
C13 C14 C15 C16 1.2(2) . . . no
C14 C15 C16 C11 177.72(15) . . . no
C14 C15 C16 C17 -1.3(2) . . . no
C11 C16 C17 C12 -178.61(16) . . . no
C15 C16 C17 C12 0.4(2) . . . no
C39 C34 C35 C33 178.61(15) . . . no
C39 C34 C35 C36 -0.2(2) . . . no
C35 C34 C39 O4 179.73(15) . . . no
C35 C34 C39 C38 0.8(2) . . . no
C33 C35 C36 C37 -179.97(16) . . . no
C34 C35 C36 C37 -1.1(3) . . . no
C35 C36 C37 O3 -176.91(16) . . . no
C35 C36 C37 C38 1.9(3) . . . no
O3 C37 C38 C39 177.47(15) . . . no
C36 C37 C38 C39 -1.3(3) . . . no
C37 C38 C39 O4 -178.91(15) . . . no
C37 C38 C39 C34 -0.1(3) . . . no
O6 C51 C52 C53 -179.58(14) . . . no
C56 C51 C52 C53 1.3(2) . . . no
O6 C51 C56 C55 -179.48(15) . . . no
C52 C51 C56 C55 -0.4(2) . . . no
C51 C52 C53 C50 178.71(15) . . . no
C51 C52 C53 C54 -0.7(2) . . . no
C50 C53 C54 C55 179.73(16) . . . no
C52 C53 C54 C55 -0.9(3) . . . no
C53 C54 C55 O5 -177.38(16) . . . no
C53 C54 C55 C56 1.8(3) . . . no
O5 C55 C56 C51 178.02(15) . . . no
C54 C55 C56 C51 -1.1(3) . . . no
