#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/73/2227349.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_2227349
loop_
_publ_author_name
'Maniukiewicz, Waldemar'
'Bojarska, Joanna'
'Olczak, Andrzej'
'Dobruchowska, Ewa'
'Wiatrowski, Michał'
_publ_section_title
;
 2,9-Di-3-pentylanthra[1,9-def:6,5,10-d'e'f']diisoquinoline-1,3,8,10-tetrone
;
_journal_coeditor_code           CV2759
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2570
_journal_page_last               o2571
_journal_paper_doi               10.1107/S1600536810036275
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C34 H30 N2 O4'
_chemical_formula_moiety         'C34 H30 N2 O4'
_chemical_formula_sum            'C34 H30 N2 O4'
_chemical_formula_weight         530.60
_chemical_name_systematic
;
2,9-Di-3-pentylanthra[1,9-def:6,5,10-d'e'f']
diisoquinoline-1,3,8,10-tetrone
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.562(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   34.009(4)
_cell_length_b                   7.5035(10)
_cell_length_c                   21.248(3)
_cell_measurement_reflns_used    9930
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.17
_cell_measurement_theta_min      2.42
_cell_volume                     5330.3(12)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2003)'
_computing_data_reduction        'SAINT (Bruker, 2003)'
_computing_molecular_graphics
;
ORTEP-3 (Farrugia, 1997) and PLATON (Spek, 2009)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       'ω scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0512
_diffrn_reflns_av_sigmaI/netI    0.0254
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            85917
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.83
_exptl_absorpt_coefficient_mu    0.087
_exptl_absorpt_correction_T_max  0.9957
_exptl_absorpt_correction_T_min  0.9661
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2002)'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.322
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2240
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.235
_refine_diff_density_min         -0.211
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     760
_refine_ls_number_reflns         9351
_refine_ls_number_restraints     871
_refine_ls_restrained_S_all      0.991
_refine_ls_R_factor_all          0.0929
_refine_ls_R_factor_gt           0.0615
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0469P)²+6.5326P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1561
_refine_ls_wR_factor_ref         0.1660
_reflns_number_gt                6350
_reflns_number_total             9351
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            cv2759.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2227349
_cod_database_fobs_code          2227349
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_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_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
O O7 0.15032(8) 0.1736(4) 0.15767(13) 0.0912(11) Uani . . 1.000
O O8 0.05685(9) 0.2928(5) 0.27973(12) 0.1039(13) Uani . . 1.000
N N4 0.10523(9) 0.2440(4) 0.22107(14) 0.0698(10) Uani . . 1.000
C C52 0.11766(11) 0.2356(5) 0.16172(17) 0.0672(12) Uani . . 1.000
C C53 0.09065(10) 0.3063(4) 0.10547(16) 0.0593(11) Uani . . 1.000
C C54 0.05202(9) 0.3650(4) 0.11002(15) 0.0543(10) Uani . . 1.000
C C55 0.03954(11) 0.3581(5) 0.16981(16) 0.0641(11) Uani . . 1.000
C C56 0.06682(12) 0.2964(5) 0.22741(18) 0.0745(14) Uani . . 1.000
C C57 0.10337(10) 0.3144(4) 0.04753(17) 0.0622(11) Uani . . 1.000
C C58 0.07854(10) 0.3848(4) -0.00564(16) 0.0607(11) Uani . . 1.000
C C59 0.03994(9) 0.4419(4) -0.00431(14) 0.0518(10) Uani . . 1.000
C C60 0.02605(9) 0.4311(4) 0.05535(14) 0.0508(10) Uani . . 1.000
C C61 -0.01339(9) 0.4882(4) 0.06022(15) 0.0546(11) Uani . . 1.000
C C62 -0.02436(11) 0.4748(5) 0.12051(16) 0.0675(11) Uani . . 1.000
C C63 0.00152(11) 0.4127(5) 0.17361(17) 0.0743(14) Uani . . 1.000
C C64A 0.1356(3) 0.1883(11) 0.2766(4) 0.081(3) Uani . . 0.700
C C65A 0.1658(3) 0.3118(13) 0.2996(5) 0.179(5) Uani . . 0.700
C C66A 0.1864(3) 0.3551(14) 0.3593(4) 0.180(5) Uani . . 0.700
C C67A 0.1251(3) 0.0055(14) 0.3020(4) 0.128(4) Uani . . 0.700
C C68A 0.1542(3) -0.0819(14) 0.3474(4) 0.142(4) Uani . . 0.700
C C64B 0.1310(8) 0.204(2) 0.2901(12) 0.095(5) Uani . . 0.300
C C65B 0.1457(4) 0.3684(15) 0.3128(5) 0.132(6) Uani . . 0.300
C C66B 0.1875(4) 0.4319(15) 0.3069(5) 0.188(9) Uani . . 0.300
C C67B 0.1426(4) 0.0054(15) 0.2839(5) 0.087(6) Uani . . 0.300
C C68B 0.1231(8) -0.110(3) 0.3206(12) 0.158(13) Uani . . 0.300
O O1 0.33801(6) 0.8756(4) 0.57655(11) 0.0825(9) Uani . . 1.000
O O2 0.34231(6) 0.6514(3) 0.37896(10) 0.0623(8) Uani . . 1.000
N N1 0.33851(6) 0.7642(3) 0.47692(11) 0.0493(8) Uani . . 1.000
C C1 0.35654(8) 0.8479(4) 0.53397(14) 0.0531(10) Uani . . 1.000
C C2 0.39920(8) 0.8984(4) 0.54060(12) 0.0420(8) Uani . . 1.000
C C3 0.41964(7) 0.8790(3) 0.48919(12) 0.0365(8) Uani . . 1.000
C C4 0.39983(7) 0.8014(3) 0.43157(12) 0.0384(8) Uani . . 1.000
C C5 0.35849(8) 0.7328(4) 0.42623(14) 0.0469(9) Uani . . 1.000
C C6 0.41887(8) 0.9708(4) 0.59704(13) 0.0467(9) Uani . . 1.000
C C7 0.45877(8) 1.0237(4) 0.60401(12) 0.0433(9) Uani . . 1.000
C C8 0.47981(7) 1.0109(3) 0.55426(11) 0.0353(8) Uani . . 1.000
C C9 0.45979(7) 0.9384(3) 0.49465(11) 0.0340(8) Uani . . 1.000
C C10 0.47885(7) 0.9254(3) 0.44059(11) 0.0356(8) Uani . . 1.000
C C11 0.45780(8) 0.8520(4) 0.38439(12) 0.0413(8) Uani . . 1.000
C C12 0.41902(8) 0.7882(4) 0.38058(12) 0.0420(8) Uani . . 1.000
C C13 0.29580(8) 0.7047(5) 0.47125(16) 0.0606(11) Uani . . 1.000
C C14 0.26833(10) 0.7838(6) 0.41446(19) 0.0830(15) Uani . . 1.000
C C15 0.27052(12) 0.9843(7) 0.4094(3) 0.117(2) Uani . . 1.000
C C16 0.29299(10) 0.5022(5) 0.47604(18) 0.0714(11) Uani . . 1.000
C C17 0.31410(11) 0.4269(6) 0.53911(17) 0.0790(16) Uani . . 1.000
O O3 0.34920(6) 0.1448(3) 0.35559(9) 0.0598(8) Uani . . 1.000
O O4 0.43654(7) 0.2748(4) 0.22385(9) 0.0716(9) Uani . . 1.000
N N2 0.39047(7) 0.2227(3) 0.28708(10) 0.0480(8) Uani . . 1.000
C C18 0.38009(8) 0.2150(4) 0.34781(13) 0.0456(9) Uani . . 1.000
C C19 0.40806(7) 0.2938(3) 0.40210(12) 0.0379(8) Uani . . 1.000
C C20 0.44575(7) 0.3567(3) 0.39396(12) 0.0358(8) Uani . . 1.000
C C21 0.45633(8) 0.3498(4) 0.33281(12) 0.0419(8) Uani . . 1.000
C C22 0.42768(8) 0.2810(4) 0.27691(13) 0.0494(10) Uani . . 1.000
C C23 0.39707(7) 0.3066(4) 0.46086(12) 0.0414(8) Uani . . 1.000
C C24 0.42302(7) 0.3787(4) 0.51279(12) 0.0409(8) Uani . . 1.000
C C25 0.46077(7) 0.4389(3) 0.50770(12) 0.0354(8) Uani . . 1.000
C C26 0.47294(7) 0.4267(3) 0.44697(11) 0.0343(8) Uani . . 1.000
C C27 0.51111(7) 0.4883(3) 0.43760(12) 0.0364(8) Uani . . 1.000
C C28 0.52010(8) 0.4797(4) 0.37648(13) 0.0471(9) Uani . . 1.000
C C29 0.49306(8) 0.4127(4) 0.32512(13) 0.0500(10) Uani . . 1.000
C C30 0.36052(9) 0.1622(4) 0.23004(14) 0.0557(10) Uani . . 1.000
C C31 0.32038(10) 0.2563(5) 0.22485(17) 0.0719(14) Uani . . 1.000
C C32 0.32279(13) 0.4558(6) 0.2294(2) 0.0948(17) Uani . . 1.000
C C33 0.35716(10) -0.0399(5) 0.22768(15) 0.0641(11) Uani . . 1.000
C C34 0.39376(11) -0.1330(5) 0.21307(17) 0.0762(16) Uani . . 1.000
O O5 0.17448(7) 0.8403(4) -0.00898(13) 0.0895(10) Uani . . 1.000
O O6 0.13990(7) 0.6532(3) 0.17751(11) 0.0713(9) Uani . . 1.000
N N3 0.15775(7) 0.7338(4) 0.08308(13) 0.0601(9) Uani . . 1.000
C C35 0.14885(10) 0.8186(5) 0.02337(17) 0.0622(11) Uani . . 1.000
C C36 0.10703(9) 0.8746(4) 0.00049(15) 0.0521(10) Uani . . 1.000
C C37 0.07921(8) 0.8713(4) 0.04216(13) 0.0448(9) Uani . . 1.000
C C38 0.09080(9) 0.8051(4) 0.10487(14) 0.0498(9) Uani . . 1.000
C C39 0.13092(9) 0.7255(4) 0.12528(15) 0.0543(10) Uani . . 1.000
C C40 0.09541(9) 0.9339(4) -0.06097(15) 0.0588(11) Uani . . 1.000
C C41 0.05654(9) 0.9907(4) -0.08285(14) 0.0531(10) Uani . . 1.000
C C42 0.02842(8) 0.9957(4) -0.04315(12) 0.0437(9) Uani . . 1.000
C C43 0.03971(8) 0.9351(4) 0.02129(12) 0.0431(8) Uani . . 1.000
C C44 0.01245(8) 0.9381(4) 0.06526(13) 0.0440(9) Uani . . 1.000
C C45 0.02573(9) 0.8754(4) 0.12668(13) 0.0520(10) Uani . . 1.000
C C46 0.06412(9) 0.8086(4) 0.14628(14) 0.0523(10) Uani . . 1.000
C C47 0.19744(10) 0.6458(5) 0.10204(19) 0.0745(14) Uani . . 1.000
C C48 0.23055(11) 0.7769(7) 0.1231(2) 0.101(2) Uani . . 1.000
C C49 0.22923(14) 0.8710(8) 0.1838(3) 0.135(3) Uani . . 1.000
C C50 0.20487(12) 0.5105(6) 0.0501(2) 0.0964(18) Uani . . 1.000
C C51 0.23083(16) 0.3605(7) 0.0769(3) 0.139(3) Uani . . 1.000
H H65A 0.18670 0.28410 0.27570 0.2140 Uiso calc . 0.700
H H65B 0.15470 0.42470 0.28250 0.2140 Uiso calc . 0.700
H H66A 0.20720 0.43820 0.35540 0.2160 Uiso calc . 0.700
H H66B 0.19790 0.24930 0.38050 0.2160 Uiso calc . 0.700
H H66C 0.16840 0.40800 0.38390 0.2160 Uiso calc . 0.700
H H67A 0.10140 0.02050 0.32080 0.1530 Uiso calc . 0.700
H H67B 0.11800 -0.07340 0.26550 0.1530 Uiso calc . 0.700
H H68A 0.14410 -0.19610 0.35740 0.1710 Uiso calc . 0.700
H H68B 0.16000 -0.01130 0.38560 0.1710 Uiso calc . 0.700
H H68C 0.17810 -0.09800 0.33010 0.1710 Uiso calc . 0.700
H H57 0.12860 0.27250 0.04420 0.0750 Uiso calc R 1.000
H H58 0.08820 0.39420 -0.04380 0.0730 Uiso calc R 1.000
H H62 -0.05000 0.50910 0.12480 0.0810 Uiso calc R 1.000
H H63 -0.00690 0.40760 0.21280 0.0890 Uiso calc R 1.000
H H64A 0.15210 0.13290 0.24870 0.0980 Uiso calc . 0.700
H H64B 0.10940 0.19010 0.31460 0.1140 Uiso calc . 0.300
H H65C 0.14430 0.37190 0.35800 0.1590 Uiso calc . 0.300
H H65D 0.12710 0.45730 0.29200 0.1590 Uiso calc . 0.300
H H66D 0.19410 0.53680 0.33250 0.2250 Uiso calc . 0.300
H H66E 0.18810 0.45930 0.26290 0.2250 Uiso calc . 0.300
H H66F 0.20660 0.33980 0.32140 0.2250 Uiso calc . 0.300
H H67C 0.13590 -0.02960 0.23930 0.1050 Uiso calc . 0.300
H H67D 0.17130 -0.00730 0.29750 0.1050 Uiso calc . 0.300
H H68D 0.13430 -0.22740 0.32030 0.1870 Uiso calc . 0.300
H H68E 0.09510 -0.11420 0.30260 0.1870 Uiso calc . 0.300
H H68F 0.12670 -0.06700 0.36380 0.1870 Uiso calc . 0.300
H H6 0.40540 0.98470 0.63110 0.0560 Uiso calc R 1.000
H H7 0.47160 1.06870 0.64320 0.0520 Uiso calc R 1.000
H H11 0.46990 0.84530 0.34860 0.0490 Uiso calc R 1.000
H H12 0.40600 0.73590 0.34280 0.0500 Uiso calc R 1.000
H H13 0.28670 0.75200 0.50910 0.0730 Uiso calc R 1.000
H H14A 0.24100 0.75070 0.41670 0.0990 Uiso calc R 1.000
H H14B 0.27470 0.73170 0.37580 0.0990 Uiso calc R 1.000
H H15A 0.25230 1.02370 0.37200 0.1400 Uiso calc R 1.000
H H15B 0.29720 1.01870 0.40600 0.1400 Uiso calc R 1.000
H H15C 0.26340 1.03770 0.44680 0.1400 Uiso calc R 1.000
H H16A 0.26500 0.46860 0.46960 0.0860 Uiso calc R 1.000
H H16B 0.30430 0.44900 0.44180 0.0860 Uiso calc R 1.000
H H17A 0.31120 0.29960 0.53870 0.0950 Uiso calc R 1.000
H H17B 0.30260 0.47620 0.57330 0.0950 Uiso calc R 1.000
H H17C 0.34200 0.45690 0.54540 0.0950 Uiso calc R 1.000
H H23 0.37200 0.26650 0.46600 0.0500 Uiso calc R 1.000
H H24 0.41480 0.38670 0.55210 0.0490 Uiso calc R 1.000
H H28 0.54490 0.51980 0.36990 0.0570 Uiso calc R 1.000
H H29 0.49990 0.41020 0.28470 0.0600 Uiso calc R 1.000
H H30 0.37130 0.19760 0.19220 0.0670 Uiso calc R 1.000
H H31A 0.30380 0.22450 0.18430 0.0860 Uiso calc R 1.000
H H31B 0.30720 0.21250 0.25860 0.0860 Uiso calc R 1.000
H H32A 0.29630 0.50430 0.22570 0.1140 Uiso calc R 1.000
H H32B 0.33500 0.50130 0.19540 0.1140 Uiso calc R 1.000
H H32C 0.33850 0.48930 0.26990 0.1140 Uiso calc R 1.000
H H33A 0.35210 -0.08210 0.26860 0.0770 Uiso calc R 1.000
H H33B 0.33430 -0.07260 0.19530 0.0770 Uiso calc R 1.000
H H34A 0.38950 -0.25950 0.21230 0.0910 Uiso calc R 1.000
H H34B 0.41650 -0.10420 0.24550 0.0910 Uiso calc R 1.000
H H34C 0.39860 -0.09450 0.17210 0.0910 Uiso calc R 1.000
H H40 0.11380 0.93620 -0.08840 0.0710 Uiso calc R 1.000
H H41 0.04910 1.02630 -0.12530 0.0640 Uiso calc R 1.000
H H45 0.00840 0.87810 0.15580 0.0620 Uiso calc R 1.000
H H46 0.07180 0.76590 0.18780 0.0630 Uiso calc R 1.000
H H47 0.19550 0.57440 0.14000 0.0890 Uiso calc R 1.000
H H48A 0.25590 0.71430 0.12760 0.1220 Uiso calc R 1.000
H H48B 0.23000 0.86510 0.08960 0.1220 Uiso calc R 1.000
H H49A 0.25080 0.95510 0.19220 0.1620 Uiso calc R 1.000
H H49B 0.23180 0.78620 0.21810 0.1620 Uiso calc R 1.000
H H49C 0.20420 0.93270 0.18040 0.1620 Uiso calc R 1.000
H H50A 0.17940 0.46370 0.02840 0.1160 Uiso calc R 1.000
H H50B 0.21720 0.57220 0.01860 0.1160 Uiso calc R 1.000
H H51A 0.23470 0.28180 0.04290 0.1670 Uiso calc R 1.000
H H51B 0.21840 0.29650 0.10710 0.1670 Uiso calc R 1.000
H H51C 0.25620 0.40570 0.09800 0.1670 Uiso calc R 1.000
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_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C52 N4 C56 . . . 122.8(3) no
C52 N4 C64A . . . 115.0(5) no
C52 N4 C64B . . . 127.8(10) no
C56 N4 C64A . . . 122.2(5) no
C56 N4 C64B . . . 109.3(10) no
C1 N1 C13 . . . 117.7(2) no
C5 N1 C13 . . . 119.2(2) no
C1 N1 C5 . . . 123.1(2) no
C18 N2 C22 . . . 123.1(2) no
C18 N2 C30 . . . 118.9(2) no
C22 N2 C30 . . . 118.1(2) no
C35 N3 C47 . . . 118.7(3) no
C39 N3 C47 . . . 118.3(3) no
C35 N3 C39 . . . 123.0(3) no
O7 C52 C53 . . . 121.5(3) no
N4 C52 C53 . . . 118.0(3) no
O7 C52 N4 . . . 120.5(3) no
C52 C53 C57 . . . 119.4(3) no
C54 C53 C57 . . . 119.9(3) no
C52 C53 C54 . . . 120.7(3) no
C55 C54 C60 . . . 120.4(3) no
C53 C54 C60 . . . 120.3(3) no
C53 C54 C55 . . . 119.3(3) no
C56 C55 C63 . . . 120.2(3) no
C54 C55 C56 . . . 120.9(3) no
C54 C55 C63 . . . 118.9(3) no
O8 C56 N4 . . . 120.2(4) no
N4 C56 C55 . . . 117.9(3) no
O8 C56 C55 . . . 121.8(4) no
C53 C57 C58 . . . 120.1(3) no
C57 C58 C59 . . . 122.6(3) no
C58 C59 C61 . . 3_565 123.0(3) no
C60 C59 C61 . . 3_565 119.2(3) no
C58 C59 C60 . . . 117.9(3) no
C59 C60 C61 . . . 120.8(3) no
C54 C60 C61 . . . 119.9(3) no
C54 C60 C59 . . . 119.3(3) no
C59 C61 C60 3_565 . . 120.0(3) no
C59 C61 C62 3_565 . . 122.9(3) no
C60 C61 C62 . . . 117.1(3) no
C61 C62 C63 . . . 122.4(3) no
C55 C63 C62 . . . 121.3(3) no
C65A C64A C67A . . . 131.9(8) no
N4 C64A C65A . . . 116.8(7) no
N4 C64A C67A . . . 111.0(7) no
C65B C64B C67B . . . 144(2) no
N4 C64B C67B . . . 102.0(13) no
N4 C64B C65B . . . 104.8(12) no
C64A C65A C66A . . . 134.1(10) no
C64B C65B C66B . . . 122.1(15) no
C64A C67A C68A . . . 118.4(9) no
C64B C67B C68B . . . 112.9(16) no
C58 C57 H57 . . . 120.00 no
C53 C57 H57 . . . 120.00 no
C59 C58 H58 . . . 119.00 no
C57 C58 H58 . . . 119.00 no
C63 C62 H62 . . . 119.00 no
C61 C62 H62 . . . 119.00 no
C62 C63 H63 . . . 119.00 no
C55 C63 H63 . . . 119.00 no
N4 C64A H64A . . . 92.00 no
C67A C64A H64A . . . 92.00 no
C65A C64A H64A . . . 92.00 no
C67B C64B H64B . . . 100.00 no
N4 C64B H64B . . . 100.00 no
C65B C64B H64B . . . 100.00 no
C66A C65A H65A . . . 104.00 no
H65A C65A H65B . . . 105.00 no
C66A C65A H65B . . . 104.00 no
C64A C65A H65A . . . 104.00 no
C64A C65A H65B . . . 104.00 no
H65C C65B H65D . . . 107.00 no
C66B C65B H65D . . . 107.00 no
C64B C65B H65D . . . 107.00 no
C64B C65B H65C . . . 107.00 no
C66B C65B H65C . . . 107.00 no
C65A C66A H66B . . . 109.00 no
C65A C66A H66C . . . 109.00 no
C65A C66A H66A . . . 110.00 no
H66B C66A H66C . . . 109.00 no
H66A C66A H66C . . . 109.00 no
H66A C66A H66B . . . 110.00 no
C65B C66B H66D . . . 110.00 no
H66E C66B H66F . . . 109.00 no
H66D C66B H66E . . . 109.00 no
H66D C66B H66F . . . 110.00 no
C65B C66B H66F . . . 110.00 no
C65B C66B H66E . . . 109.00 no
C68A C67A H67B . . . 108.00 no
C64A C67A H67A . . . 108.00 no
C64A C67A H67B . . . 108.00 no
C68A C67A H67A . . . 108.00 no
H67A C67A H67B . . . 107.00 no
C64B C67B H67C . . . 109.00 no
C64B C67B H67D . . . 109.00 no
H67C C67B H67D . . . 108.00 no
C68B C67B H67D . . . 109.00 no
C68B C67B H67C . . . 109.00 no
H68A C68A H68C . . . 110.00 no
C67A C68A H68C . . . 110.00 no
H68B C68A H68C . . . 110.00 no
H68A C68A H68B . . . 109.00 no
C67A C68A H68B . . . 109.00 no
C67A C68A H68A . . . 109.00 no
C67B C68B H68E . . . 109.00 no
H68E C68B H68F . . . 110.00 no
H68D C68B H68E . . . 109.00 no
C67B C68B H68F . . . 109.00 no
C67B C68B H68D . . . 109.00 no
H68D C68B H68F . . . 109.00 no
O1 C1 N1 . . . 121.2(3) no
N1 C1 C2 . . . 117.5(2) no
O1 C1 C2 . . . 121.3(3) no
C3 C2 C6 . . . 119.2(2) no
C1 C2 C6 . . . 119.7(2) no
C1 C2 C3 . . . 121.0(2) no
C4 C3 C9 . . . 120.0(2) no
C2 C3 C4 . . . 119.5(2) no
C2 C3 C9 . . . 120.6(2) no
C3 C4 C12 . . . 119.8(2) no
C5 C4 C12 . . . 119.9(2) no
C3 C4 C5 . . . 120.4(2) no
N1 C5 C4 . . . 118.2(2) no
O2 C5 N1 . . . 120.8(3) no
O2 C5 C4 . . . 121.1(3) no
C2 C6 C7 . . . 120.9(3) no
C6 C7 C8 . . . 121.9(2) no
C7 C8 C9 . . . 118.3(2) no
C9 C8 C10 . . 3_676 118.9(2) no
C7 C8 C10 . . 3_676 122.8(2) no
C8 C9 C10 . . . 121.9(2) no
C3 C9 C10 . . . 119.1(2) no
C3 C9 C8 . . . 119.1(2) no
C8 C10 C9 3_676 . . 119.3(2) no
C8 C10 C11 3_676 . . 121.9(2) no
C9 C10 C11 . . . 118.8(2) no
C10 C11 C12 . . . 121.4(2) no
C4 C12 C11 . . . 120.9(2) no
C14 C13 C16 . . . 114.1(3) no
N1 C13 C16 . . . 111.2(3) no
N1 C13 C14 . . . 113.3(3) no
C13 C14 C15 . . . 114.7(4) no
C13 C16 C17 . . . 114.0(3) no
C7 C6 H6 . . . 120.00 no
C2 C6 H6 . . . 120.00 no
C8 C7 H7 . . . 119.00 no
C6 C7 H7 . . . 119.00 no
C10 C11 H11 . . . 119.00 no
C12 C11 H11 . . . 119.00 no
C11 C12 H12 . . . 119.00 no
C4 C12 H12 . . . 120.00 no
N1 C13 H13 . . . 106.00 no
C16 C13 H13 . . . 106.00 no
C14 C13 H13 . . . 106.00 no
C15 C14 H14B . . . 109.00 no
H14A C14 H14B . . . 108.00 no
C13 C14 H14B . . . 109.00 no
C15 C14 H14A . . . 109.00 no
C13 C14 H14A . . . 109.00 no
H15B C15 H15C . . . 110.00 no
C14 C15 H15A . . . 109.00 no
C14 C15 H15B . . . 109.00 no
H15A C15 H15C . . . 110.00 no
H15A C15 H15B . . . 109.00 no
C14 C15 H15C . . . 109.00 no
C13 C16 H16B . . . 109.00 no
C13 C16 H16A . . . 109.00 no
C17 C16 H16A . . . 109.00 no
H16A C16 H16B . . . 108.00 no
C17 C16 H16B . . . 109.00 no
C16 C17 H17C . . . 109.00 no
H17A C17 H17B . . . 110.00 no
C16 C17 H17B . . . 110.00 no
H17B C17 H17C . . . 109.00 no
H17A C17 H17C . . . 109.00 no
C16 C17 H17A . . . 109.00 no
O3 C18 N2 . . . 121.0(2) no
O3 C18 C19 . . . 121.1(2) no
N2 C18 C19 . . . 117.9(2) no
C20 C19 C23 . . . 119.7(2) no
C18 C19 C23 . . . 119.7(2) no
C18 C19 C20 . . . 120.6(2) no
C21 C20 C26 . . . 120.3(2) no
C19 C20 C21 . . . 119.5(2) no
C19 C20 C26 . . . 120.2(2) no
C20 C21 C22 . . . 120.6(2) no
C20 C21 C29 . . . 119.2(2) no
C22 C21 C29 . . . 120.2(2) no
O4 C22 N2 . . . 121.1(3) no
O4 C22 C21 . . . 121.1(3) no
N2 C22 C21 . . . 117.8(2) no
C19 C23 C24 . . . 120.7(2) no
C23 C24 C25 . . . 121.9(2) no
C24 C25 C26 . . . 118.4(2) no
C24 C25 C27 . . 3_666 122.6(2) no
C26 C25 C27 . . 3_666 119.0(2) no
C25 C26 C27 . . . 121.8(2) no
C20 C26 C25 . . . 119.1(2) no
C20 C26 C27 . . . 119.1(2) no
C25 C27 C26 3_666 . . 119.2(2) no
C26 C27 C28 . . . 118.5(2) no
C25 C27 C28 3_666 . . 122.3(2) no
C27 C28 C29 . . . 121.7(3) no
C21 C29 C28 . . . 121.2(3) no
C31 C30 C33 . . . 113.5(3) no
N2 C30 C31 . . . 112.6(2) no
N2 C30 C33 . . . 111.3(2) no
C30 C31 C32 . . . 114.8(3) no
C30 C33 C34 . . . 114.1(3) no
C19 C23 H23 . . . 120.00 no
C24 C23 H23 . . . 120.00 no
C25 C24 H24 . . . 119.00 no
C23 C24 H24 . . . 119.00 no
C27 C28 H28 . . . 119.00 no
C29 C28 H28 . . . 119.00 no
C28 C29 H29 . . . 119.00 no
C21 C29 H29 . . . 119.00 no
N2 C30 H30 . . . 106.00 no
C31 C30 H30 . . . 106.00 no
C33 C30 H30 . . . 106.00 no
C32 C31 H31B . . . 109.00 no
H31A C31 H31B . . . 108.00 no
C30 C31 H31B . . . 109.00 no
C32 C31 H31A . . . 109.00 no
C30 C31 H31A . . . 109.00 no
C31 C32 H32A . . . 109.00 no
C31 C32 H32B . . . 109.00 no
H32B C32 H32C . . . 110.00 no
H32A C32 H32C . . . 109.00 no
C31 C32 H32C . . . 110.00 no
H32A C32 H32B . . . 109.00 no
C30 C33 H33A . . . 109.00 no
C30 C33 H33B . . . 109.00 no
C34 C33 H33A . . . 109.00 no
C34 C33 H33B . . . 109.00 no
H33A C33 H33B . . . 108.00 no
C33 C34 H34C . . . 109.00 no
H34A C34 H34C . . . 109.00 no
H34B C34 H34C . . . 109.00 no
H34A C34 H34B . . . 109.00 no
C33 C34 H34A . . . 109.00 no
C33 C34 H34B . . . 110.00 no
O5 C35 N3 . . . 120.9(3) no
O5 C35 C36 . . . 121.5(3) no
N3 C35 C36 . . . 117.5(3) no
C35 C36 C37 . . . 120.3(3) no
C35 C36 C40 . . . 119.9(3) no
C37 C36 C40 . . . 119.7(3) no
C36 C37 C38 . . . 119.8(3) no
C36 C37 C43 . . . 120.3(3) no
C38 C37 C43 . . . 120.0(3) no
C37 C38 C39 . . . 120.2(3) no
C37 C38 C46 . . . 119.7(3) no
C39 C38 C46 . . . 120.1(3) no
O6 C39 N3 . . . 121.3(3) no
O6 C39 C38 . . . 120.6(3) no
N3 C39 C38 . . . 118.1(3) no
C36 C40 C41 . . . 120.8(3) no
C40 C41 C42 . . . 121.7(3) no
C41 C42 C43 . . . 118.7(3) no
C41 C42 C44 . . 3_575 122.1(2) no
C43 C42 C44 . . 3_575 119.1(2) no
C37 C43 C42 . . . 118.7(2) no
C37 C43 C44 . . . 119.4(2) no
C42 C43 C44 . . . 121.9(2) no
C43 C44 C45 . . . 118.2(3) no
C42 C44 C43 3_575 . . 119.0(2) no
C42 C44 C45 3_575 . . 122.9(3) no
C44 C45 C46 . . . 122.2(3) no
C38 C46 C45 . . . 120.6(3) no
N3 C47 C48 . . . 112.5(3) no
N3 C47 C50 . . . 110.8(3) no
C48 C47 C50 . . . 115.4(3) no
C47 C48 C49 . . . 115.6(4) no
C47 C50 C51 . . . 112.8(4) no
C36 C40 H40 . . . 120.00 no
C41 C40 H40 . . . 120.00 no
C40 C41 H41 . . . 119.00 no
C42 C41 H41 . . . 119.00 no
C44 C45 H45 . . . 119.00 no
C46 C45 H45 . . . 119.00 no
C38 C46 H46 . . . 120.00 no
C45 C46 H46 . . . 120.00 no
N3 C47 H47 . . . 106.00 no
C48 C47 H47 . . . 106.00 no
C50 C47 H47 . . . 106.00 no
C47 C48 H48A . . . 108.00 no
C47 C48 H48B . . . 108.00 no
C49 C48 H48A . . . 108.00 no
C49 C48 H48B . . . 108.00 no
H48A C48 H48B . . . 107.00 no
C48 C49 H49A . . . 109.00 no
C48 C49 H49B . . . 109.00 no
C48 C49 H49C . . . 109.00 no
H49A C49 H49B . . . 110.00 no
H49A C49 H49C . . . 110.00 no
H49B C49 H49C . . . 109.00 no
C47 C50 H50A . . . 109.00 no
C47 C50 H50B . . . 109.00 no
C51 C50 H50A . . . 109.00 no
C51 C50 H50B . . . 109.00 no
H50A C50 H50B . . . 108.00 no
C50 C51 H51A . . . 109.00 no
C50 C51 H51B . . . 109.00 no
C50 C51 H51C . . . 109.00 no
H51A C51 H51B . . . 109.00 no
H51A C51 H51C . . . 109.00 no
H51B C51 H51C . . . 109.00 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
O7 C52 . . 1.222(5) no
O8 C56 . . 1.221(5) no
O1 C1 . . 1.212(4) no
O2 C5 . . 1.217(4) no
O3 C18 . . 1.213(4) no
O4 C22 . . 1.220(3) no
O5 C35 . . 1.216(4) no
O6 C39 . . 1.223(4) no
N4 C64B . . 1.59(3) no
N4 C64A . . 1.479(9) no
N4 C56 . . 1.394(5) no
N4 C52 . . 1.403(5) no
N1 C1 . . 1.403(4) no
N1 C5 . . 1.395(4) no
N1 C13 . . 1.503(4) no
N2 C18 . . 1.400(3) no
N2 C22 . . 1.393(4) no
N2 C30 . . 1.503(4) no
N3 C39 . . 1.393(4) no
N3 C35 . . 1.402(5) no
N3 C47 . . 1.490(4) no
C52 C53 . . 1.467(5) no
C53 C57 . . 1.379(5) no
C53 C54 . . 1.406(5) no
C54 C60 . . 1.414(4) no
C54 C55 . . 1.412(5) no
C55 C56 . . 1.469(5) no
C55 C63 . . 1.373(5) no
C57 C58 . . 1.385(5) no
C58 C59 . . 1.386(5) no
C59 C60 . . 1.434(4) no
C59 C61 . 3_565 1.452(4) no
C60 C61 . . 1.430(4) no
C61 C62 . . 1.402(5) no
C62 C63 . . 1.379(5) no
C64A C65A . . 1.403(14) no
C64A C67A . . 1.540(13) no
C64B C67B . . 1.55(2) no
C64B C65B . . 1.38(2) no
C65A C66A . . 1.371(14) no
C65B C66B . . 1.526(19) no
C67A C68A . . 1.411(13) no
C67B C68B . . 1.41(3) no
C57 H57 . . 0.9300 no
C58 H58 . . 0.9300 no
C62 H62 . . 0.9300 no
C63 H63 . . 0.9300 no
C64A H64A . . 0.9800 no
C64B H64B . . 0.9800 no
C65A H65A . . 0.9700 no
C65A H65B . . 0.9700 no
C65B H65D . . 0.9700 no
C65B H65C . . 0.9700 no
C66A H66A . . 0.9600 no
C66A H66C . . 0.9600 no
C66A H66B . . 0.9600 no
C66B H66F . . 0.9600 no
C66B H66D . . 0.9600 no
C66B H66E . . 0.9600 no
C67A H67B . . 0.9700 no
C67A H67A . . 0.9700 no
C67B H67D . . 0.9700 no
C67B H67C . . 0.9700 no
C68A H68A . . 0.9600 no
C68A H68C . . 0.9600 no
C68A H68B . . 0.9600 no
C68B H68D . . 0.9600 no
C68B H68E . . 0.9600 no
C68B H68F . . 0.9600 no
C1 C2 . . 1.481(4) no
C2 C3 . . 1.406(4) no
C2 C6 . . 1.374(4) no
C3 C9 . . 1.421(3) no
C3 C4 . . 1.411(3) no
C4 C5 . . 1.482(4) no
C4 C12 . . 1.367(4) no
C6 C7 . . 1.395(4) no
C7 C8 . . 1.384(4) no
C8 C10 . 3_676 1.470(3) no
C8 C9 . . 1.431(3) no
C9 C10 . . 1.422(3) no
C10 C11 . . 1.389(3) no
C11 C12 . . 1.391(4) no
C13 C14 . . 1.506(5) no
C13 C16 . . 1.527(5) no
C14 C15 . . 1.511(7) no
C16 C17 . . 1.509(5) no
C6 H6 . . 0.9300 no
C7 H7 . . 0.9300 no
C11 H11 . . 0.9300 no
C12 H12 . . 0.9300 no
C13 H13 . . 0.9800 no
C14 H14B . . 0.9700 no
C14 H14A . . 0.9700 no
C15 H15A . . 0.9600 no
C15 H15B . . 0.9600 no
C15 H15C . . 0.9600 no
C16 H16B . . 0.9700 no
C16 H16A . . 0.9700 no
C17 H17C . . 0.9600 no
C17 H17A . . 0.9600 no
C17 H17B . . 0.9600 no
C18 C19 . . 1.478(4) no
C19 C20 . . 1.406(3) no
C19 C23 . . 1.371(4) no
C20 C26 . . 1.421(3) no
C20 C21 . . 1.411(4) no
C21 C29 . . 1.373(4) no
C21 C22 . . 1.484(4) no
C23 C24 . . 1.390(4) no
C24 C25 . . 1.384(3) no
C25 C27 . 3_666 1.469(3) no
C25 C26 . . 1.429(3) no
C26 C27 . . 1.426(3) no
C27 C28 . . 1.389(4) no
C28 C29 . . 1.386(4) no
C30 C33 . . 1.521(5) no
C30 C31 . . 1.523(5) no
C31 C32 . . 1.501(6) no
C33 C34 . . 1.508(5) no
C23 H23 . . 0.9300 no
C24 H24 . . 0.9300 no
C28 H28 . . 0.9300 no
C29 H29 . . 0.9300 no
C30 H30 . . 0.9800 no
C31 H31B . . 0.9700 no
C31 H31A . . 0.9700 no
C32 H32A . . 0.9600 no
C32 H32C . . 0.9600 no
C32 H32B . . 0.9600 no
C33 H33A . . 0.9700 no
C33 H33B . . 0.9700 no
C34 H34B . . 0.9600 no
C34 H34C . . 0.9600 no
C34 H34A . . 0.9600 no
C35 C36 . . 1.477(5) no
C36 C37 . . 1.410(4) no
C36 C40 . . 1.368(4) no
C37 C38 . . 1.409(4) no
C37 C43 . . 1.419(4) no
C38 C39 . . 1.480(4) no
C38 C46 . . 1.375(4) no
C40 C41 . . 1.386(4) no
C41 C42 . . 1.387(4) no
C42 C43 . . 1.427(4) no
C42 C44 . 3_575 1.470(4) no
C43 C44 . . 1.432(4) no
C44 C45 . . 1.383(4) no
C45 C46 . . 1.389(4) no
C47 C48 . . 1.500(6) no
C47 C50 . . 1.554(6) no
C48 C49 . . 1.478(8) no
C50 C51 . . 1.479(7) no
C40 H40 . . 0.9300 no
C41 H41 . . 0.9300 no
C45 H45 . . 0.9300 no
C46 H46 . . 0.9300 no
C47 H47 . . 0.9800 no
C48 H48A . . 0.9700 no
C48 H48B . . 0.9700 no
C49 H49A . . 0.9600 no
C49 H49B . . 0.9600 no
C49 H49C . . 0.9600 no
C50 H50A . . 0.9700 no
C50 H50B . . 0.9700 no
C51 H51A . . 0.9600 no
C51 H51B . . 0.9600 no
C51 H51C . . 0.9600 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
Cg1 Cg13 3.6863(19) . 1_545 yes
Cg2 Cg11 3.7041(19) . 1_555 yes
Cg2 Cg12 3.6485(18) . 1_545 yes
Cg2 Cg13 3.6165(18) . 1_545 yes
Cg3 Cg13 3.7245(19) . 1_555 yes
Cg4 Cg13 3.6034(18) . 1_555 yes
Cg4 Cg14 3.7518(18) . 1_545 yes
Cg5 Cg9 3.6604(16) . 1_565 yes
Cg6 Cg10 3.5395(15) . 1_555 yes
Cg6 Cg8 3.7743(16) . 1_565 yes
Cg6 Cg9 3.7544(16) . 1_555 yes
Cg7 Cg9 3.5613(15) . 1_565 yes
Cg7 Cg10 3.7518(14) . 1_555 yes
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_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
C7 H7 O4 4_565 0.93 2.55 3.170(4) 125 yes
C13 H13 O1 . 0.98 2.25 2.745(4) 110 no
C14 H14B O2 . 0.97 2.37 2.930(4) 116 no
C15 H15B O3 1_565 0.96 2.42 3.323(5) 156 yes
C16 H16B O2 . 0.97 2.53 3.097(4) 117 no
C30 H30 O4 . 0.98 2.27 2.746(4) 109 no
C31 H31B O3 . 0.97 2.34 2.895(4) 116 no
C32 H32C O2 . 0.96 2.60 3.453(5) 148 yes
C33 H33A O3 . 0.97 2.53 3.107(4) 118 no
C41 H41 O8 4_564 0.93 2.49 3.343(4) 153 yes
C47 H47 O6 . 0.98 2.26 2.749(4) 109 no
C48 H48B O5 . 0.97 2.56 3.127(5) 118 no
C49 H49C O7 1_565 0.96 2.56 3.481(6) 162 yes
C50 H50B O5 . 0.97 2.49 2.880(5) 104 no
C64A H64A O7 . 0.98 1.95 2.667(9) 128 no
C67A H67A O8 . 0.97 2.60 3.139(11) 116 no
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C56 N4 C52 O7 . . . . -173.3(4) no
C56 N4 C52 C53 . . . . 7.9(5) no
C64A N4 C52 O7 . . . . 5.1(6) no
C64A N4 C52 C53 . . . . -173.8(4) no
C52 N4 C56 O8 . . . . 176.3(4) no
C52 N4 C56 C55 . . . . -4.8(5) no
C64A N4 C56 O8 . . . . -2.0(7) no
C64A N4 C56 C55 . . . . 176.9(5) no
C52 N4 C64A C65A . . . . 77.9(8) no
C52 N4 C64A C67A . . . . -107.3(7) no
C56 N4 C64A C65A . . . . -103.7(8) no
C56 N4 C64A C67A . . . . 71.2(8) no
C5 N1 C1 O1 . . . . 178.7(3) no
C5 N1 C1 C2 . . . . -2.2(4) no
C13 N1 C1 O1 . . . . -1.9(4) no
C13 N1 C1 C2 . . . . 177.1(3) no
C1 N1 C5 O2 . . . . 176.1(3) no
C1 N1 C5 C4 . . . . -3.9(4) no
C13 N1 C5 O2 . . . . -3.2(4) no
C13 N1 C5 C4 . . . . 176.8(2) no
C1 N1 C13 C14 . . . . 122.8(3) no
C1 N1 C13 C16 . . . . -107.1(3) no
C5 N1 C13 C14 . . . . -57.8(4) no
C5 N1 C13 C16 . . . . 72.3(3) no
C30 N2 C18 O3 . . . . 7.2(4) no
C30 N2 C18 C19 . . . . -173.2(2) no
C18 N2 C22 O4 . . . . 175.1(3) no
C22 N2 C30 C31 . . . . -127.0(3) no
C22 N2 C30 C33 . . . . 104.2(3) no
C18 N2 C22 C21 . . . . -4.5(4) no
C30 N2 C22 O4 . . . . -3.7(4) no
C30 N2 C22 C21 . . . . 176.7(2) no
C18 N2 C30 C31 . . . . 54.1(3) no
C18 N2 C30 C33 . . . . -74.6(3) no
C22 N2 C18 O3 . . . . -171.6(3) no
C22 N2 C18 C19 . . . . 8.0(4) no
C35 N3 C39 C38 . . . . 2.0(5) no
C35 N3 C47 C50 . . . . -54.2(4) no
C39 N3 C47 C48 . . . . -104.2(4) no
C47 N3 C39 O6 . . . . 2.3(5) no
C47 N3 C39 C38 . . . . -177.0(3) no
C35 N3 C47 C48 . . . . 76.7(4) no
C47 N3 C35 C36 . . . . 168.7(3) no
C35 N3 C39 O6 . . . . -178.7(3) no
C39 N3 C35 C36 . . . . -10.3(5) no
C47 N3 C35 O5 . . . . -9.3(5) no
C39 N3 C35 O5 . . . . 171.8(3) no
C39 N3 C47 C50 . . . . 124.9(3) no
N4 C52 C53 C54 . . . . -5.9(5) no
N4 C52 C53 C57 . . . . 174.4(3) no
O7 C52 C53 C57 . . . . -4.5(5) no
O7 C52 C53 C54 . . . . 175.3(3) no
C52 C53 C57 C58 . . . . -178.5(3) no
C52 C53 C54 C60 . . . . -179.3(3) no
C57 C53 C54 C55 . . . . -179.2(3) no
C54 C53 C57 C58 . . . . 1.8(5) no
C52 C53 C54 C55 . . . . 1.0(5) no
C57 C53 C54 C60 . . . . 0.5(5) no
C53 C54 C55 C56 . . . . 2.1(5) no
C53 C54 C60 C61 . . . . 179.1(3) no
C55 C54 C60 C61 . . . . -1.2(5) no
C60 C54 C55 C63 . . . . 1.5(5) no
C53 C54 C55 C63 . . . . -178.9(3) no
C55 C54 C60 C59 . . . . 178.0(3) no
C60 C54 C55 C56 . . . . -177.5(3) no
C53 C54 C60 C59 . . . . -1.6(4) no
C56 C55 C63 C62 . . . . 178.6(4) no
C54 C55 C63 C62 . . . . -0.5(6) no
C54 C55 C56 N4 . . . . -0.4(5) no
C63 C55 C56 O8 . . . . -0.5(6) no
C63 C55 C56 N4 . . . . -179.4(3) no
C54 C55 C56 O8 . . . . 178.5(4) no
C53 C57 C58 C59 . . . . -3.0(5) no
C57 C58 C59 C60 . . . . 1.7(5) no
C57 C58 C59 C61 . . . 3_565 -178.5(3) no
C58 C59 C60 C54 . . . . 0.6(4) no
C60 C59 C61 C60 . . 3_565 3_565 0.0(4) no
C58 C59 C60 C61 . . . . 179.8(3) no
C61 C59 C60 C54 3_565 . . . -179.3(3) no
C60 C59 C61 C62 . . 3_565 3_565 -179.3(3) no
C58 C59 C61 C60 . . 3_565 3_565 -179.8(3) no
C58 C59 C61 C62 . . 3_565 3_565 0.9(5) no
C61 C59 C60 C61 3_565 . . . 0.0(4) no
C59 C60 C61 C62 . . . . -179.3(3) no
C54 C60 C61 C62 . . . . -0.1(4) no
C59 C60 C61 C59 . . . 3_565 0.0(4) no
C54 C60 C61 C59 . . . 3_565 179.3(3) no
C60 C61 C62 C63 . . . . 1.1(5) no
C59 C61 C62 C63 3_565 . . . -178.2(3) no
C61 C62 C63 C55 . . . . -0.9(6) no
C65A C64A C67A C68A . . . . -17.1(15) no
C67A C64A C65A C66A . . . . -29.2(19) no
N4 C64A C67A C68A . . . . 169.1(7) no
N4 C64A C65A C66A . . . . 144.4(11) no
N1 C1 C2 C6 . . . . -176.1(3) no
O1 C1 C2 C3 . . . . -174.9(3) no
O1 C1 C2 C6 . . . . 3.0(5) no
N1 C1 C2 C3 . . . . 6.1(4) no
C3 C2 C6 C7 . . . . -0.5(4) no
C1 C2 C3 C9 . . . . 175.9(2) no
C1 C2 C3 C4 . . . . -3.4(4) no
C1 C2 C6 C7 . . . . -178.4(3) no
C6 C2 C3 C4 . . . . 178.7(3) no
C6 C2 C3 C9 . . . . -1.9(4) no
C2 C3 C4 C12 . . . . 177.6(3) no
C9 C3 C4 C5 . . . . 177.7(2) no
C9 C3 C4 C12 . . . . -1.8(4) no
C2 C3 C9 C8 . . . . 2.9(3) no
C2 C3 C9 C10 . . . . -176.7(2) no
C4 C3 C9 C10 . . . . 2.7(3) no
C2 C3 C4 C5 . . . . -3.0(4) no
C4 C3 C9 C8 . . . . -177.8(2) no
C3 C4 C12 C11 . . . . -0.7(4) no
C3 C4 C5 O2 . . . . -173.4(3) no
C3 C4 C5 N1 . . . . 6.7(4) no
C5 C4 C12 C11 . . . . 179.9(3) no
C12 C4 C5 N1 . . . . -173.8(2) no
C12 C4 C5 O2 . . . . 6.1(4) no
C2 C6 C7 C8 . . . . 2.0(4) no
C6 C7 C8 C10 . . . 3_676 176.6(3) no
C6 C7 C8 C9 . . . . -1.0(4) no
C10 C8 C9 C3 3_676 . . . -179.1(2) no
C10 C8 C9 C10 3_676 . . . 0.4(3) no
C7 C8 C9 C10 . . . . 178.1(2) no
C7 C8 C10 C11 . . 3_676 3_676 1.7(4) no
C9 C8 C10 C11 . . 3_676 3_676 179.4(2) no
C7 C8 C10 C9 . . 3_676 3_676 -178.0(2) no
C7 C8 C9 C3 . . . . -1.4(3) no
C9 C8 C10 C9 . . 3_676 3_676 -0.4(3) no
C3 C9 C10 C11 . . . . -1.1(3) no
C3 C9 C10 C8 . . . 3_676 179.1(2) no
C8 C9 C10 C8 . . . 3_676 -0.4(3) no
C8 C9 C10 C11 . . . . 179.4(2) no
C9 C10 C11 C12 . . . . -1.3(4) no
C8 C10 C11 C12 3_676 . . . 178.4(2) no
C10 C11 C12 C4 . . . . 2.3(4) no
N1 C13 C14 C15 . . . . -51.9(4) no
C16 C13 C14 C15 . . . . 179.5(3) no
N1 C13 C16 C17 . . . . 61.8(4) no
C14 C13 C16 C17 . . . . -168.5(3) no
O3 C18 C19 C20 . . . . 172.8(3) no
O3 C18 C19 C23 . . . . -7.6(4) no
N2 C18 C19 C20 . . . . -6.8(4) no
N2 C18 C19 C23 . . . . 172.9(2) no
C18 C19 C20 C26 . . . . -177.9(2) no
C23 C19 C20 C21 . . . . -177.5(2) no
C18 C19 C20 C21 . . . . 2.2(4) no
C23 C19 C20 C26 . . . . 2.5(4) no
C18 C19 C23 C24 . . . . 179.4(3) no
C20 C19 C23 C24 . . . . -1.0(4) no
C26 C20 C21 C22 . . . . -178.5(2) no
C26 C20 C21 C29 . . . . -0.5(4) no
C19 C20 C26 C25 . . . . -2.6(3) no
C19 C20 C21 C22 . . . . 1.5(4) no
C19 C20 C21 C29 . . . . 179.5(3) no
C21 C20 C26 C27 . . . . -0.5(3) no
C19 C20 C26 C27 . . . . 179.5(2) no
C21 C20 C26 C25 . . . . 177.4(2) no
C20 C21 C22 O4 . . . . 179.9(3) no
C20 C21 C22 N2 . . . . -0.5(4) no
C29 C21 C22 O4 . . . . 1.9(5) no
C29 C21 C22 N2 . . . . -178.5(3) no
C20 C21 C29 C28 . . . . 1.2(4) no
C22 C21 C29 C28 . . . . 179.2(3) no
C19 C23 C24 C25 . . . . -0.5(4) no
C23 C24 C25 C27 . . . 3_666 -178.6(2) no
C23 C24 C25 C26 . . . . 0.4(4) no
C27 C25 C26 C20 3_666 . . . -179.9(2) no
C27 C25 C26 C27 3_666 . . . -2.0(3) no
C24 C25 C26 C27 . . . . 179.0(2) no
C24 C25 C26 C20 . . . . 1.2(3) no
C24 C25 C27 C26 . . 3_666 3_666 -179.1(2) no
C24 C25 C27 C28 . . 3_666 3_666 1.9(4) no
C26 C25 C27 C26 . . 3_666 3_666 1.9(3) no
C26 C25 C27 C28 . . 3_666 3_666 -177.0(2) no
C20 C26 C27 C25 . . . 3_666 179.9(2) no
C25 C26 C27 C28 . . . . -177.0(2) no
C20 C26 C27 C28 . . . . 0.9(3) no
C25 C26 C27 C25 . . . 3_666 2.0(3) no
C26 C27 C28 C29 . . . . -0.2(4) no
C25 C27 C28 C29 3_666 . . . -179.2(3) no
C27 C28 C29 C21 . . . . -0.8(5) no
N2 C30 C33 C34 . . . . -69.0(3) no
C31 C30 C33 C34 . . . . 162.8(3) no
C33 C30 C31 C32 . . . . 177.9(3) no
N2 C30 C31 C32 . . . . 50.3(4) no
O5 C35 C36 C37 . . . . -171.0(3) no
O5 C35 C36 C40 . . . . 7.5(5) no
N3 C35 C36 C37 . . . . 11.1(5) no
N3 C35 C36 C40 . . . . -170.5(3) no
C35 C36 C37 C38 . . . . -3.5(4) no
C35 C36 C37 C43 . . . . 176.2(3) no
C40 C36 C37 C38 . . . . 178.1(3) no
C40 C36 C37 C43 . . . . -2.3(4) no
C35 C36 C40 C41 . . . . -178.6(3) no
C37 C36 C40 C41 . . . . -0.1(5) no
C36 C37 C38 C39 . . . . -5.1(4) no
C36 C37 C38 C46 . . . . 177.4(3) no
C43 C37 C38 C39 . . . . 175.2(3) no
C43 C37 C38 C46 . . . . -2.3(4) no
C36 C37 C43 C42 . . . . 2.4(4) no
C36 C37 C43 C44 . . . . -177.2(3) no
C38 C37 C43 C42 . . . . -177.9(3) no
C38 C37 C43 C44 . . . . 2.5(4) no
C37 C38 C39 O6 . . . . -173.3(3) no
C37 C38 C39 N3 . . . . 6.0(4) no
C46 C38 C39 O6 . . . . 4.2(5) no
C46 C38 C39 N3 . . . . -176.5(3) no
C37 C38 C46 C45 . . . . 0.6(5) no
C39 C38 C46 C45 . . . . -177.0(3) no
C36 C40 C41 C42 . . . . 2.3(5) no
C40 C41 C42 C43 . . . . -2.1(4) no
C40 C41 C42 C44 . . . 3_575 177.7(3) no
C41 C42 C43 C37 . . . . -0.3(4) no
C41 C42 C43 C44 . . . . 179.3(3) no
C44 C42 C43 C37 3_575 . . . 179.9(3) no
C44 C42 C43 C44 3_575 . . . -0.5(4) no
C41 C42 C44 C43 . . 3_575 3_575 -179.3(3) no
C41 C42 C44 C45 . . 3_575 3_575 -0.4(5) no
C43 C42 C44 C43 . . 3_575 3_575 0.5(4) no
C43 C42 C44 C45 . . 3_575 3_575 179.4(3) no
C37 C43 C44 C45 . . . . -1.0(4) no
C37 C43 C44 C42 . . . 3_575 -179.9(3) no
C42 C43 C44 C45 . . . . 179.4(3) no
C42 C43 C44 C42 . . . 3_575 0.5(4) no
C43 C44 C45 C46 . . . . -0.8(4) no
C42 C44 C45 C46 3_575 . . . 178.1(3) no
C44 C45 C46 C38 . . . . 1.0(5) no
N3 C47 C48 C49 . . . . 68.0(5) no
C50 C47 C48 C49 . . . . -163.5(4) no
N3 C47 C50 C51 . . . . -150.6(4) no
C48 C47 C50 C51 . . . . 80.0(5) no
