#------------------------------------------------------------------------------
#$Date: 2016-03-21 03:35:45 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178433 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/54/4025424.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_4025424
loop_
_publ_author_name
'Chenyi Yi'
'Carmen Blum'
'Mario Lehmann'
'Stephan Keller'
'Shi-Xia Liu'
'Gabriela Frei'
'Antonia Neels'
'Jürg Hauser'
'Stefan Schürch'
'Silvio Decurtins'
_publ_section_title
;
 Versatile Strategy To Access Fully Functionalized Benzodifurans:
 Redox-Active Chromophores for the Construction of Extended π-Conjugated
 Materials
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              3350
_journal_page_last               3357
_journal_paper_doi               10.1021/jo100323s
_journal_volume                  75
_journal_year                    2010
_chemical_formula_moiety         'C50 H60 N6 O2'
_chemical_formula_sum            'C50 H60 N6 O2'
_chemical_formula_weight         777.04
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.452(11)
_cell_angle_beta                 100.466(11)
_cell_angle_gamma                97.404(12)
_cell_formula_units_Z            2
_cell_length_a                   9.0554(14)
_cell_length_b                   15.049(2)
_cell_length_c                   17.184(2)
_cell_measurement_reflns_used    2622
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      20.02
_cell_measurement_theta_min      1.36
_cell_volume                     2282.4(5)
_computing_cell_refinement       'X-Area V1.35'
_computing_data_collection       'X-Area V1.35 (Stoe & Cie, 2006)'
_computing_data_reduction        'X-RED32 V1.31 (Stoe & Cie, 2006)'
_computing_molecular_graphics    'PLATON  (Spek, 2009)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.957
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_device_type  'STOE IPDS-2'
_diffrn_measurement_method       'phi & omega scans'
_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  0.1523
_diffrn_reflns_av_sigmaI/netI    0.3283
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            16642
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.62
_diffrn_reflns_theta_min         1.37
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.070
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.131
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             836
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.765
_refine_diff_density_min         -0.630
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.753
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     457
_refine_ls_number_reflns         8202
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      0.760
_refine_ls_R_factor_all          0.3153
_refine_ls_R_factor_gt           0.1050
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1244P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2418
_refine_ls_wR_factor_ref         0.3274
_reflns_number_gt                1628
_reflns_number_total             8202
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            jo100323s_si_002.cif
_cod_data_source_block           Y460
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_database_code               4025424
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-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
O1 O Uani 0.3651(6) 0.5144(3) 0.3480(3) 1.000 0.0515(19) . .
N1 N Uani 0.3794(8) 0.4509(4) 0.2291(4) 1.000 0.061(3) . .
N2 N Uani 0.6628(9) 0.2753(5) 0.3315(4) 1.000 0.079(3) . .
N3 N Uani 0.9749(9) 0.0679(5) 0.5929(5) 1.000 0.082(3) . .
C1 C Uani 0.4296(9) 0.4543(5) 0.3076(5) 1.000 0.050(3) . .
C2 C Uani 0.4439(10) 0.3942(6) 0.1764(5) 1.000 0.069(4) . .
C3 C Uani 0.3434(11) 0.3050(6) 0.1532(5) 1.000 0.076(4) . .
C4 C Uani 0.4170(10) 0.2452(6) 0.1033(5) 1.000 0.077(4) . .
C5 C Uani 0.3061(13) 0.1639(7) 0.0661(7) 1.000 0.110(5) . .
C6 C Uani 0.3680(16) 0.0999(8) 0.0158(7) 1.000 0.128(6) . .
C7 C Uani 0.3999(15) 0.1409(9) -0.0589(8) 1.000 0.137(7) . .
C8 C Uani 0.2579(9) 0.5020(5) 0.1943(5) 1.000 0.059(3) . .
C9 C Uani 0.3062(9) 0.6003(5) 0.1843(5) 1.000 0.064(3) . .
C10 C Uani 0.1702(10) 0.6500(5) 0.1626(5) 1.000 0.072(3) . .
C11 C Uani 0.2075(10) 0.7516(6) 0.1560(6) 1.000 0.082(4) . .
C12 C Uani 0.0612(12) 0.7987(6) 0.1324(6) 1.000 0.102(5) . .
C13 C Uani 0.0990(15) 0.9002(7) 0.1280(8) 1.000 0.142(7) . .
C14 C Uani 0.5245(9) 0.4088(5) 0.3598(4) 1.000 0.050(3) . .
C15 C Uani 0.5991(10) 0.3348(6) 0.3420(4) 1.000 0.057(3) . .
C16 C Uani 0.5267(9) 0.4477(4) 0.4378(4) 1.000 0.049(3) . .
C17 C Uani 0.4266(8) 0.5120(5) 0.4264(5) 1.000 0.048(3) . .
C18 C Uani 0.6035(9) 0.4336(5) 0.5151(5) 1.000 0.052(3) . .
C19 C Uani 0.6996(9) 0.3664(5) 0.5338(4) 1.000 0.052(3) . .
C20 C Uani 0.7752(9) 0.3076(5) 0.5509(5) 1.000 0.055(3) . .
C21 C Uani 0.8522(9) 0.2299(5) 0.5662(5) 1.000 0.058(3) . .
C22 C Uani 0.9257(11) 0.2101(6) 0.6404(5) 1.000 0.078(4) . .
C23 C Uani 0.9857(11) 0.1312(7) 0.6500(6) 1.000 0.089(5) . .
C24 C Uani 0.9064(11) 0.0878(6) 0.5229(6) 1.000 0.079(4) . .
C25 C Uani 0.8389(9) 0.1667(5) 0.5047(6) 1.000 0.068(3) . .
O2 O Uani 0.0938(6) 0.3757(4) 0.4125(3) 1.000 0.066(2) . .
N4 N Uani 0.2454(13) 0.2635(7) 0.4406(7) 1.000 0.141(3) . .
N5 N Uani 0.3310(10) 0.3190(6) 0.6772(5) 1.000 0.091(4) . .
N6 N Uani -0.2834(12) 0.5257(8) 0.0144(5) 1.000 0.123(5) . .
C26 C Uani 0.1804(10) 0.3337(5) 0.4689(5) 1.000 0.061(3) . .
C27 C Uani 0.2042(16) 0.2324(10) 0.3579(8) 1.000 0.160(3) . .
C28 C Uani 0.0546(16) 0.1689(10) 0.3433(7) 1.000 0.160(3) . .
C29 C Uani 0.0159(17) 0.1302(10) 0.2603(7) 1.000 0.160(3) . .
C30 C Uani -0.0774(16) 0.1709(10) 0.2054(7) 1.000 0.160(3) . .
C31 C Uani -0.1447(17) 0.1227(10) 0.1253(7) 1.000 0.160(3) . .
C32 C Uani -0.1759(16) 0.1986(9) 0.0703(7) 1.000 0.160(3) . .
C33 C Uani 0.3763(15) 0.2254(8) 0.4939(8) 1.000 0.141(3) . .
C34 C Uani 0.3231(15) 0.1466(8) 0.5297(8) 1.000 0.141(3) . .
C35 C Uani 0.4609(14) 0.1130(8) 0.5835(8) 1.000 0.141(3) . .
C36 C Uani 0.4221(14) 0.0429(8) 0.6382(8) 1.000 0.141(3) . .
C37 C Uani 0.5624(14) 0.0055(8) 0.6837(7) 1.000 0.141(3) . .
C38 C Uani 0.5037(15) -0.0459(8) 0.7471(7) 1.000 0.141(3) . .
C39 C Uani 0.1864(9) 0.3663(5) 0.5425(5) 1.000 0.052(3) . .
C40 C Uani 0.2695(12) 0.3426(6) 0.6173(6) 1.000 0.081(4) . .
C41 C Uani 0.0972(9) 0.4390(5) 0.5321(5) 1.000 0.055(3) . .
C42 C Uani 0.0384(10) 0.4395(5) 0.4517(5) 1.000 0.060(3) . .
C43 C Uani -0.0571(10) 0.4994(5) 0.4151(5) 1.000 0.060(3) . .
C44 C Uani -0.1011(9) 0.5006(5) 0.3304(5) 1.000 0.060(3) . .
C45 C Uani -0.1401(10) 0.5044(6) 0.2619(5) 1.000 0.067(4) . .
C46 C Uani -0.1901(10) 0.5108(6) 0.1779(5) 1.000 0.068(4) . .
C47 C Uani -0.2673(10) 0.5802(7) 0.1465(5) 1.000 0.084(4) . .
C48 C Uani -0.3065(14) 0.5834(9) 0.0656(7) 1.000 0.111(6) . .
C49 C Uani -0.2132(13) 0.4597(10) 0.0432(7) 1.000 0.115(6) . .
C50 C Uani -0.1621(11) 0.4467(8) 0.1241(6) 1.000 0.096(5) . .
H2A H Uiso 0.54520 0.38240 0.20360 1.000 0.1040 calc R
H2B H Uiso 0.45670 0.42710 0.12790 1.000 0.1040 calc R
H3A H Uiso 0.24430 0.31650 0.12280 1.000 0.1140 calc R
H3B H Uiso 0.32520 0.27360 0.20170 1.000 0.1140 calc R
H4A H Uiso 0.50560 0.22410 0.13700 1.000 0.1160 calc R
H4B H Uiso 0.45380 0.28070 0.06070 1.000 0.1160 calc R
H5A H Uiso 0.26860 0.12980 0.10930 1.000 0.1650 calc R
H5B H Uiso 0.21790 0.18600 0.03300 1.000 0.1650 calc R
H6A H Uiso 0.46260 0.08200 0.04640 1.000 0.1910 calc R
H6B H Uiso 0.29380 0.04510 0.00290 1.000 0.1910 calc R
H7A H Uiso 0.47290 0.19530 -0.04630 1.000 0.2060 calc R
H7B H Uiso 0.30560 0.15620 -0.09040 1.000 0.2060 calc R
H7C H Uiso 0.44210 0.09820 -0.08910 1.000 0.2060 calc R
H8A H Uiso 0.17980 0.49630 0.22820 1.000 0.0890 calc R
H8B H Uiso 0.21000 0.47450 0.14180 1.000 0.0890 calc R
H9A H Uiso 0.36810 0.60730 0.14220 1.000 0.0970 calc R
H9B H Uiso 0.36960 0.62660 0.23420 1.000 0.0970 calc R
H10A H Uiso 0.10530 0.63860 0.20290 1.000 0.1080 calc R
H10B H Uiso 0.11060 0.62510 0.11120 1.000 0.1080 calc R
H11A H Uiso 0.27250 0.76380 0.11570 1.000 0.1230 calc R
H11B H Uiso 0.26540 0.77740 0.20740 1.000 0.1230 calc R
H12A H Uiso 0.00470 0.77410 0.08030 1.000 0.1540 calc R
H12B H Uiso -0.00510 0.78530 0.17190 1.000 0.1540 calc R
H13A H Uiso 0.16250 0.91380 0.08800 1.000 0.2130 calc R
H13B H Uiso 0.15370 0.92490 0.17970 1.000 0.2130 calc R
H13C H Uiso 0.00510 0.92700 0.11350 1.000 0.2130 calc R
H22 H Uiso 0.93440 0.25060 0.68420 1.000 0.1160 calc R
H23 H Uiso 1.03920 0.12020 0.70120 1.000 0.1340 calc R
H24 H Uiso 0.90140 0.04580 0.48060 1.000 0.1180 calc R
H25 H Uiso 0.78690 0.17620 0.45290 1.000 0.1020 calc R
H27A H Uiso 0.28550 0.20080 0.34380 1.000 0.2400 calc R
H27B H Uiso 0.19410 0.28450 0.32350 1.000 0.2400 calc R
H28A H Uiso 0.06220 0.11950 0.38090 1.000 0.2400 calc R
H28B H Uiso -0.02800 0.20200 0.35350 1.000 0.2400 calc R
H29A H Uiso 0.11210 0.12880 0.24090 1.000 0.1920 calc R
H29B H Uiso -0.03040 0.06720 0.26260 1.000 0.1920 calc R
H30A H Uiso -0.02120 0.22890 0.19450 1.000 0.1920 calc R
H30B H Uiso -0.16310 0.18470 0.22980 1.000 0.1920 calc R
H31A H Uiso -0.07170 0.08690 0.10780 1.000 0.2400 calc R
H31B H Uiso -0.23920 0.08280 0.12820 1.000 0.2400 calc R
H32A H Uiso -0.08020 0.23560 0.06670 1.000 0.2400 calc R
H32B H Uiso -0.24270 0.23540 0.09100 1.000 0.2400 calc R
H32C H Uiso -0.22500 0.17400 0.01760 1.000 0.2400 calc R
H33A H Uiso 0.45170 0.21190 0.46190 1.000 0.1690 calc R
H33B H Uiso 0.42710 0.27080 0.53550 1.000 0.1690 calc R
H34A H Uiso 0.27430 0.10020 0.48870 1.000 0.1690 calc R
H34B H Uiso 0.24730 0.15930 0.56180 1.000 0.1690 calc R
H35A H Uiso 0.52480 0.08960 0.54920 1.000 0.2110 calc R
H35B H Uiso 0.52230 0.16480 0.61480 1.000 0.2110 calc R
H36A H Uiso 0.35270 -0.00680 0.60780 1.000 0.2110 calc R
H36B H Uiso 0.36790 0.06790 0.67660 1.000 0.2110 calc R
H37A H Uiso 0.60350 -0.03380 0.64890 1.000 0.2110 calc R
H37B H Uiso 0.64280 0.05470 0.70620 1.000 0.2110 calc R
H38A H Uiso 0.42120 -0.09220 0.72340 1.000 0.2110 calc R
H38B H Uiso 0.46550 -0.00530 0.78130 1.000 0.2110 calc R
H38C H Uiso 0.58530 -0.07420 0.77860 1.000 0.2110 calc R
H47 H Uiso -0.29230 0.62420 0.18000 1.000 0.1260 calc R
H48 H Uiso -0.35540 0.63270 0.04530 1.000 0.1670 calc R
H49 H Uiso -0.19500 0.41660 0.00650 1.000 0.1730 calc R
H50 H Uiso -0.11110 0.39710 0.14160 1.000 0.1440 calc R
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 O1 C17 107.7(6) . . . yes
C26 O2 C42 105.7(6) . . . yes
C1 N1 C8 120.4(7) . . . yes
C2 N1 C8 119.0(7) . . . yes
C1 N1 C2 120.6(7) . . . yes
C23 N3 C24 115.1(8) . . . yes
C27 N4 C33 118.4(11) . . . yes
C26 N4 C27 121.2(11) . . . yes
C26 N4 C33 120.0(10) . . . yes
C48 N6 C49 116.0(10) . . . yes
N1 C1 C14 135.8(7) . . . yes
O1 C1 C14 110.5(7) . . . yes
O1 C1 N1 113.6(7) . . . yes
N1 C2 C3 112.2(7) . . . yes
C2 C3 C4 111.3(8) . . . no
C3 C4 C5 112.0(8) . . . no
C4 C5 C6 116.2(10) . . . no
C5 C6 C7 111.9(10) . . . no
N1 C8 C9 115.4(7) . . . yes
C8 C9 C10 111.1(7) . . . no
C9 C10 C11 115.1(7) . . . no
C10 C11 C12 112.3(7) . . . no
C11 C12 C13 112.1(9) . . . no
C15 C14 C16 126.8(6) . . . no
C1 C14 C15 127.3(7) . . . no
C1 C14 C16 105.8(7) . . . no
N2 C15 C14 176.6(8) . . . yes
C14 C16 C18 134.5(7) . . . no
C17 C16 C18 119.5(7) . . . no
C14 C16 C17 106.1(6) . . . no
O1 C17 C18 124.7(7) . . 2_666 yes
C16 C17 C18 125.5(8) . . 2_666 no
O1 C17 C16 109.8(6) . . . yes
C17 C18 C19 121.0(7) 2_666 . . no
C16 C18 C19 124.0(7) . . . no
C16 C18 C17 115.0(7) . . 2_666 no
C18 C19 C20 177.0(9) . . . no
C19 C20 C21 173.4(9) . . . no
C20 C21 C22 123.4(8) . . . no
C20 C21 C25 118.2(8) . . . no
C22 C21 C25 118.0(8) . . . no
C21 C22 C23 119.0(8) . . . no
N3 C23 C22 125.2(9) . . . yes
N3 C24 C25 125.5(9) . . . yes
C21 C25 C24 117.1(9) . . . no
N1 C2 H2B 109.00 . . . no
C3 C2 H2A 109.00 . . . no
N1 C2 H2A 109.00 . . . no
H2A C2 H2B 108.00 . . . no
C3 C2 H2B 109.00 . . . no
C2 C3 H3B 109.00 . . . no
C2 C3 H3A 109.00 . . . no
H3A C3 H3B 108.00 . . . no
C4 C3 H3A 109.00 . . . no
C4 C3 H3B 109.00 . . . no
C5 C4 H4B 109.00 . . . no
C5 C4 H4A 109.00 . . . no
H4A C4 H4B 108.00 . . . no
C3 C4 H4B 109.00 . . . no
C3 C4 H4A 109.00 . . . no
C4 C5 H5B 108.00 . . . no
C4 C5 H5A 108.00 . . . no
C6 C5 H5B 108.00 . . . no
H5A C5 H5B 107.00 . . . no
C6 C5 H5A 108.00 . . . no
C7 C6 H6A 109.00 . . . no
C7 C6 H6B 109.00 . . . no
C5 C6 H6A 109.00 . . . no
C5 C6 H6B 109.00 . . . no
H6A C6 H6B 108.00 . . . no
H7B C7 H7C 109.00 . . . no
C6 C7 H7B 109.00 . . . no
H7A C7 H7C 109.00 . . . no
C6 C7 H7A 109.00 . . . no
C6 C7 H7C 109.00 . . . no
H7A C7 H7B 110.00 . . . no
N1 C8 H8A 108.00 . . . no
C9 C8 H8A 108.00 . . . no
C9 C8 H8B 108.00 . . . no
N1 C8 H8B 108.00 . . . no
H8A C8 H8B 107.00 . . . no
C8 C9 H9B 109.00 . . . no
C10 C9 H9A 109.00 . . . no
C8 C9 H9A 109.00 . . . no
C10 C9 H9B 109.00 . . . no
H9A C9 H9B 108.00 . . . no
C11 C10 H10B 108.00 . . . no
C9 C10 H10A 109.00 . . . no
H10A C10 H10B 108.00 . . . no
C11 C10 H10A 108.00 . . . no
C9 C10 H10B 109.00 . . . no
C10 C11 H11B 109.00 . . . no
C10 C11 H11A 109.00 . . . no
C12 C11 H11B 109.00 . . . no
H11A C11 H11B 108.00 . . . no
C12 C11 H11A 109.00 . . . no
C13 C12 H12A 109.00 . . . no
C13 C12 H12B 109.00 . . . no
C11 C12 H12A 109.00 . . . no
C11 C12 H12B 109.00 . . . no
H12A C12 H12B 108.00 . . . no
H13B C13 H13C 109.00 . . . no
C12 C13 H13B 109.00 . . . no
H13A C13 H13C 109.00 . . . no
C12 C13 H13A 109.00 . . . no
C12 C13 H13C 110.00 . . . no
H13A C13 H13B 110.00 . . . no
C21 C22 H22 121.00 . . . no
C23 C22 H22 120.00 . . . no
N3 C23 H23 117.00 . . . no
C22 C23 H23 117.00 . . . no
C25 C24 H24 117.00 . . . no
N3 C24 H24 117.00 . . . no
C24 C25 H25 121.00 . . . no
C21 C25 H25 121.00 . . . no
O2 C26 N4 114.6(8) . . . yes
O2 C26 C39 113.7(7) . . . yes
N4 C26 C39 131.7(9) . . . yes
N4 C27 C28 111.0(11) . . . yes
C27 C28 C29 112.1(11) . . . no
C28 C29 C30 118.6(13) . . . no
C29 C30 C31 119.5(13) . . . no
C30 C31 C32 103.5(11) . . . no
N4 C33 C34 111.0(11) . . . yes
C33 C34 C35 108.0(11) . . . no
C34 C35 C36 115.1(11) . . . no
C35 C36 C37 112.7(11) . . . no
C36 C37 C38 103.6(10) . . . no
C26 C39 C40 130.7(8) . . . no
C26 C39 C41 104.7(7) . . . no
C40 C39 C41 124.5(8) . . . no
N5 C40 C39 176.1(10) . . . yes
C39 C41 C42 106.1(7) . . . no
C39 C41 C43 133.8(8) . . 2_566 no
C42 C41 C43 120.0(7) . . 2_566 no
O2 C42 C41 109.8(7) . . . yes
O2 C42 C43 124.7(7) . . . yes
C41 C42 C43 125.5(8) . . . no
C42 C43 C44 121.7(7) . . . no
C41 C43 C42 114.5(8) 2_566 . . no
C41 C43 C44 123.7(7) 2_566 . . no
C43 C44 C45 177.3(9) . . . no
C44 C45 C46 178.6(9) . . . no
C45 C46 C47 121.7(8) . . . no
C45 C46 C50 121.1(8) . . . no
C47 C46 C50 117.3(8) . . . no
C46 C47 C48 118.2(9) . . . no
N6 C48 C47 126.3(12) . . . yes
N6 C49 C50 125.5(12) . . . yes
C46 C50 C49 116.8(10) . . . no
N4 C27 H27A 109.00 . . . no
N4 C27 H27B 110.00 . . . no
C28 C27 H27A 109.00 . . . no
C28 C27 H27B 109.00 . . . no
H27A C27 H27B 108.00 . . . no
C27 C28 H28A 109.00 . . . no
C27 C28 H28B 109.00 . . . no
C29 C28 H28A 109.00 . . . no
C29 C28 H28B 109.00 . . . no
H28A C28 H28B 108.00 . . . no
C28 C29 H29A 108.00 . . . no
C28 C29 H29B 108.00 . . . no
C30 C29 H29A 108.00 . . . no
C30 C29 H29B 108.00 . . . no
H29A C29 H29B 107.00 . . . no
C29 C30 H30A 107.00 . . . no
C29 C30 H30B 107.00 . . . no
C31 C30 H30A 107.00 . . . no
C31 C30 H30B 107.00 . . . no
H30A C30 H30B 107.00 . . . no
C30 C31 H31A 111.00 . . . no
C30 C31 H31B 111.00 . . . no
C32 C31 H31A 111.00 . . . no
C32 C31 H31B 111.00 . . . no
H31A C31 H31B 109.00 . . . no
C31 C32 H32A 109.00 . . . no
C31 C32 H32B 109.00 . . . no
C31 C32 H32C 109.00 . . . no
H32A C32 H32B 109.00 . . . no
H32A C32 H32C 110.00 . . . no
H32B C32 H32C 110.00 . . . no
N4 C33 H33A 109.00 . . . no
N4 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 H34A 110.00 . . . no
C33 C34 H34B 110.00 . . . no
C35 C34 H34A 110.00 . . . no
C35 C34 H34B 110.00 . . . no
H34A C34 H34B 108.00 . . . no
C34 C35 H35A 108.00 . . . no
C34 C35 H35B 109.00 . . . no
C36 C35 H35A 109.00 . . . no
C36 C35 H35B 109.00 . . . no
H35A C35 H35B 108.00 . . . no
C35 C36 H36A 109.00 . . . no
C35 C36 H36B 109.00 . . . no
C37 C36 H36A 109.00 . . . no
C37 C36 H36B 109.00 . . . no
H36A C36 H36B 108.00 . . . no
C36 C37 H37A 111.00 . . . no
C36 C37 H37B 111.00 . . . no
C38 C37 H37A 111.00 . . . no
C38 C37 H37B 111.00 . . . no
H37A C37 H37B 109.00 . . . no
C37 C38 H38A 109.00 . . . no
C37 C38 H38B 109.00 . . . no
C37 C38 H38C 110.00 . . . no
H38A C38 H38B 109.00 . . . no
H38A C38 H38C 110.00 . . . no
H38B C38 H38C 109.00 . . . no
C46 C47 H47 121.00 . . . no
C48 C47 H47 121.00 . . . no
N6 C48 H48 117.00 . . . no
C47 C48 H48 117.00 . . . no
N6 C49 H49 117.00 . . . no
C50 C49 H49 117.00 . . . no
C46 C50 H50 122.00 . . . no
C49 C50 H50 122.00 . . . 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
O1 C1 1.384(9) . . yes
O1 C17 1.364(10) . . yes
O2 C42 1.365(10) . . yes
O2 C26 1.347(10) . . yes
N1 C2 1.483(11) . . yes
N1 C8 1.465(11) . . yes
N1 C1 1.341(11) . . yes
N2 C15 1.156(12) . . yes
N3 C24 1.305(13) . . yes
N3 C23 1.344(13) . . yes
N4 C26 1.398(14) . . yes
N4 C27 1.459(18) . . yes
N4 C33 1.537(18) . . yes
N5 C40 1.159(13) . . yes
N6 C48 1.294(16) . . yes
N6 C49 1.301(18) . . yes
C1 C14 1.376(11) . . no
C2 C3 1.528(13) . . no
C3 C4 1.530(13) . . no
C4 C5 1.534(14) . . no
C5 C6 1.514(17) . . no
C6 C7 1.488(18) . . no
C8 C9 1.508(11) . . no
C9 C10 1.513(12) . . no
C10 C11 1.532(12) . . no
C11 C12 1.573(14) . . no
C12 C13 1.527(14) . . no
C14 C15 1.433(12) . . no
C14 C16 1.454(10) . . no
C16 C17 1.400(10) . . no
C16 C18 1.414(11) . . no
C17 C18 1.378(11) . 2_666 no
C18 C19 1.419(11) . . no
C19 C20 1.194(11) . . no
C20 C21 1.439(11) . . no
C21 C25 1.394(12) . . no
C21 C22 1.381(12) . . no
C22 C23 1.367(14) . . no
C24 C25 1.416(12) . . no
C2 H2B 0.9900 . . no
C2 H2A 0.9900 . . no
C3 H3A 0.9900 . . no
C3 H3B 0.9900 . . no
C4 H4B 0.9900 . . no
C4 H4A 0.9900 . . no
C5 H5B 0.9900 . . no
C5 H5A 0.9900 . . no
C6 H6B 0.9900 . . no
C6 H6A 0.9900 . . no
C7 H7A 0.9800 . . no
C7 H7B 0.9800 . . no
C7 H7C 0.9800 . . no
C8 H8A 0.9900 . . no
C8 H8B 0.9900 . . no
C9 H9A 0.9900 . . no
C9 H9B 0.9900 . . no
C10 H10A 0.9900 . . no
C10 H10B 0.9900 . . no
C11 H11A 0.9900 . . no
C11 H11B 0.9900 . . no
C12 H12A 0.9900 . . no
C12 H12B 0.9900 . . no
C13 H13B 0.9800 . . no
C13 H13C 0.9800 . . no
C13 H13A 0.9800 . . no
C22 H22 0.9500 . . no
C23 H23 0.9500 . . no
C24 H24 0.9500 . . no
C25 H25 0.9500 . . no
C26 C39 1.342(12) . . no
C27 C28 1.53(2) . . no
C28 C29 1.500(17) . . no
C29 C30 1.354(19) . . no
C30 C31 1.536(18) . . no
C31 C32 1.510(19) . . no
C33 C34 1.410(18) . . no
C34 C35 1.555(19) . . no
C35 C36 1.470(18) . . no
C36 C37 1.540(18) . . no
C37 C38 1.478(17) . . no
C39 C40 1.439(13) . . no
C39 C41 1.435(11) . . no
C41 C42 1.388(12) . . no
C41 C43 1.417(12) . 2_566 no
C42 C43 1.403(12) . . no
C43 C44 1.438(12) . . no
C44 C45 1.170(12) . . no
C45 C46 1.440(12) . . no
C46 C47 1.390(13) . . no
C46 C50 1.408(14) . . no
C47 C48 1.374(15) . . no
C49 C50 1.407(16) . . no
C27 H27A 0.9900 . . no
C27 H27B 0.9900 . . no
C28 H28A 0.9900 . . no
C28 H28B 0.9900 . . no
C29 H29A 0.9900 . . no
C29 H29B 0.9900 . . no
C30 H30A 0.9900 . . no
C30 H30B 0.9900 . . no
C31 H31A 0.9900 . . no
C31 H31B 0.9900 . . no
C32 H32A 0.9800 . . no
C32 H32B 0.9800 . . no
C32 H32C 0.9800 . . no
C33 H33A 0.9900 . . no
C33 H33B 0.9900 . . no
C34 H34A 0.9900 . . no
C34 H34B 0.9900 . . no
C35 H35A 0.9900 . . no
C35 H35B 0.9900 . . no
C36 H36A 0.9900 . . no
C36 H36B 0.9900 . . no
C37 H37A 0.9900 . . no
C37 H37B 0.9900 . . no
C38 H38A 0.9800 . . no
C38 H38B 0.9800 . . no
C38 H38C 0.9800 . . no
C47 H47 0.9500 . . no
C48 H48 0.9500 . . no
C49 H49 0.9500 . . no
C50 H50 0.9500 . . 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
O1 C9 3.092(10) . . no
O2 C28 3.276(16) . . no
O2 C17 3.389(9) . . no
O1 H9B 2.6000 . . no
O1 H8A 2.4000 . . no
O2 H28B 2.8100 . . no
O2 H27B 2.4200 . . no
N2 H25 2.7300 . . no
N2 H38A 2.8700 . 2_656 no
N2 H2A 2.8700 . . no
N3 H34B 2.8100 . 1_655 no
N3 H24 2.6000 . 2_756 no
N3 H28A 2.8500 . 2_656 no
N5 H33B 2.8500 . . no
N5 H9B 2.8700 . 2_666 no
N5 H47 2.6900 . 2_566 no
N6 H2B 2.8000 . 2_565 no
N6 H8B 2.8800 . 2_565 no
C2 C15 3.128(11) . . no
C2 C46 3.540(13) . 1_655 no
C9 O1 3.092(10) . . no
C15 C19 3.270(10) . . no
C15 C44 3.478(12) . 1_655 no
C15 C2 3.128(11) . . no
C16 C26 3.507(12) . . no
C16 C41 3.553(11) . 2_666 no
C16 C39 3.534(10) . 2_666 no
C17 C26 3.433(11) . . no
C17 C40 3.486(13) . 2_666 no
C17 O2 3.389(9) . . no
C18 C39 3.595(11) . 2_666 no
C18 C42 3.493(12) . 2_666 no
C18 C41 3.341(11) . 2_666 no
C18 C33 3.497(15) . . no
C19 C41 3.559(11) . 2_666 no
C19 C33 3.345(15) . . no
C19 C43 3.547(12) . 2_666 no
C19 C42 3.494(11) . 2_666 no
C19 C15 3.270(10) . . no
C20 C43 3.580(11) . 2_666 no
C20 C41 3.374(11) . 1_655 no
C20 C42 3.583(12) . 1_655 no
C21 C39 3.521(11) . 1_655 no
C22 C40 3.562(14) . 1_655 no
C24 C24 3.476(13) . 2_756 no
C26 C17 3.433(11) . . no
C26 C16 3.507(12) . . no
C28 O2 3.276(16) . . no
C33 C40 3.109(17) . . no
C33 C19 3.345(15) . . no
C33 C18 3.497(15) . . no
C34 C40 3.430(16) . . no
C39 C21 3.521(11) . 1_455 no
C39 C16 3.534(10) . 2_666 no
C39 C18 3.595(11) . 2_666 no
C40 C22 3.562(14) . 1_455 no
C40 C44 3.177(13) . 2_566 no
C40 C17 3.486(13) . 2_666 no
C40 C34 3.430(16) . . no
C40 C45 3.534(13) . 2_566 no
C40 C33 3.109(17) . . no
C41 C16 3.553(11) . 2_666 no
C41 C19 3.559(11) . 2_666 no
C41 C20 3.374(11) . 1_455 no
C41 C18 3.341(11) . 2_666 no
C42 C18 3.493(12) . 2_666 no
C42 C19 3.494(11) . 2_666 no
C42 C20 3.583(12) . 1_455 no
C43 C19 3.547(12) . 2_666 no
C43 C20 3.580(11) . 2_666 no
C44 C15 3.478(12) . 1_455 no
C44 C40 3.177(13) . 2_566 no
C45 C40 3.534(13) . 2_566 no
C46 C2 3.540(13) . 1_455 no
C1 H9B 2.9600 . . no
C3 H8B 2.9500 . . no
C4 H7A 2.8200 . . no
C5 H38C 3.0600 . 2_656 no
C7 H4B 2.8600 . . no
C8 H3A 3.0200 . . no
C14 H2A 2.7500 . . no
C15 H2A 2.4700 . . no
C18 H33B 2.8100 . . no
C19 H33B 2.7000 . . no
C19 H33A 3.0900 . . no
C20 H33B 3.0900 . . no
C23 H34B 3.0200 . 1_655 no
C24 H34B 3.0800 . 1_655 no
C24 H24 2.8300 . 2_756 no
C24 H36A 3.0600 . 2_656 no
C24 H28A 3.0400 . 1_655 no
C24 H34A 3.0700 . 2_656 no
C25 H28B 3.0800 . 1_655 no
C26 H28B 3.0100 . . no
C27 H34A 3.0500 . . no
C39 H33B 2.7800 . . no
C40 H34B 2.8800 . . no
C40 H33B 2.5100 . . no
C45 H8A 3.0700 . . no
C46 H2A 2.9800 . 1_455 no
C46 H10A 3.0500 . . no
H2A H4A 2.5900 . . no
H2A C46 2.9800 . 1_655 no
H2A N2 2.8700 . . no
H2A C14 2.7500 . . no
H2A C15 2.4700 . . no
H2B H8B 2.4800 . . no
H2B N6 2.8000 . 2_565 no
H2B H4B 2.4700 . . no
H3A H8B 2.4600 . . no
H3A C8 3.0200 . . no
H3A H5B 2.4500 . . no
H4A H32B 2.5300 . 1_655 no
H4A H6A 2.5800 . . no
H4A H2A 2.5900 . . no
H4B H7A 2.2800 . . no
H4B C7 2.8600 . . no
H4B H2B 2.4700 . . no
H4B H48 2.3600 . 2_565 no
H5A H38C 2.3500 . 2_656 no
H5B H7B 2.4500 . . no
H5B H3A 2.4500 . . no
H6A H4A 2.5800 . . no
H7A H4B 2.2800 . . no
H7A C4 2.8200 . . no
H7B H5B 2.4500 . . no
H8A H10A 2.3500 . . no
H8A O1 2.4000 . . no
H8A C45 3.0700 . . no
H8B C3 2.9500 . . no
H8B H3A 2.4600 . . no
H8B H10B 2.5700 . . no
H8B H2B 2.4800 . . no
H8B N6 2.8800 . 2_565 no
H9B C1 2.9600 . . no
H9B H11B 2.5800 . . no
H9B O1 2.6000 . . no
H9B N5 2.8700 . 2_666 no
H10A C46 3.0500 . . no
H10A H8A 2.3500 . . no
H10A H12B 2.5600 . . no
H10B H49 2.3900 . 2_565 no
H10B H12A 2.5700 . . no
H10B H8B 2.5700 . . no
H11A H13A 2.6000 . . no
H11A H32C 2.4700 . 2_565 no
H11B H9B 2.5800 . . no
H11B H13B 2.5700 . . no
H12A H10B 2.5700 . . no
H12B H10A 2.5600 . . no
H12B H22 2.5200 . 2_666 no
H13A H11A 2.6000 . . no
H13A H32C 2.4300 . 2_565 no
H13B H11B 2.5700 . . no
H13B H37B 2.4200 . 2_666 no
H13C H31A 2.5900 . 1_565 no
H22 H12B 2.5200 . 2_666 no
H24 N3 2.6000 . 2_756 no
H24 C24 2.8300 . 2_756 no
H24 H24 2.4000 . 2_756 no
H24 H36A 2.5100 . 2_656 no
H25 N2 2.7300 . . no
H27A H29A 2.3000 . . no
H27A H33A 2.2900 . . no
H27B O2 2.4200 . . no
H28A C24 3.0400 . 1_455 no
H28A H34A 2.4600 . . no
H28A N3 2.8500 . 2_656 no
H28B O2 2.8100 . . no
H28B C25 3.0800 . 1_455 no
H28B C26 3.0100 . . no
H28B H30B 2.2500 . . no
H29A H27A 2.3000 . . no
H29A H31A 2.5900 . . no
H30A H32A 2.1700 . . no
H30A H32B 2.4400 . . no
H30B H28B 2.2500 . . no
H30B H32B 2.5200 . . no
H31A H13C 2.5900 . 1_545 no
H31A H29A 2.5900 . . no
H32A H30A 2.1700 . . no
H32B H4A 2.5300 . 1_455 no
H32B H30A 2.4400 . . no
H32B H30B 2.5200 . . no
H32C H11A 2.4700 . 2_565 no
H32C H13A 2.4300 . 2_565 no
H33A C19 3.0900 . . no
H33A H27A 2.2900 . . no
H33A H35A 2.4600 . . no
H33B N5 2.8500 . . no
H33B C18 2.8100 . . no
H33B C19 2.7000 . . no
H33B C20 3.0900 . . no
H33B C39 2.7800 . . no
H33B C40 2.5100 . . no
H33B H35B 2.2600 . . no
H34A C27 3.0500 . . no
H34A H28A 2.4600 . . no
H34A C24 3.0700 . 2_656 no
H34B N3 2.8100 . 1_455 no
H34B C23 3.0200 . 1_455 no
H34B C24 3.0800 . 1_455 no
H34B C40 2.8800 . . no
H34B H36B 2.5700 . . no
H35A H33A 2.4600 . . no
H35B H33B 2.2600 . . no
H35B H37B 2.5100 . . no
H36A H38A 2.4000 . . no
H36A C24 3.0600 . 2_656 no
H36A H24 2.5100 . 2_656 no
H36B H34B 2.5700 . . no
H36B H38B 2.2200 . . no
H37B H35B 2.5100 . . no
H37B H13B 2.4200 . 2_666 no
H38A H36A 2.4000 . . no
H38A N2 2.8700 . 2_656 no
H38B H36B 2.2200 . . no
H38C C5 3.0600 . 2_656 no
H38C H5A 2.3500 . 2_656 no
H47 N5 2.6900 . 2_566 no
H48 H4B 2.3600 . 2_565 no
H49 H10B 2.3900 . 2_565 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
C9 H9B O1 0.9900 2.6000 3.092(10) 111.00 . yes
C24 H24 N3 0.9500 2.6000 3.458(13) 151.00 2_756 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
C17 O1 C1 N1 -179.4(6) . . . . no
C17 O1 C1 C14 4.1(8) . . . . no
C1 O1 C17 C16 -2.4(8) . . . . no
C1 O1 C17 C18 176.3(7) . . . 2_666 no
C26 O2 C42 C41 2.7(9) . . . . no
C26 O2 C42 C43 179.6(8) . . . . no
C42 O2 C26 N4 178.5(8) . . . . no
C42 O2 C26 C39 -0.5(9) . . . . no
C8 N1 C1 O1 -5.0(10) . . . . no
C8 N1 C2 C3 -79.4(9) . . . . no
C8 N1 C1 C14 170.5(9) . . . . no
C1 N1 C2 C3 99.5(9) . . . . no
C2 N1 C1 O1 176.1(7) . . . . no
C2 N1 C1 C14 -8.4(14) . . . . no
C1 N1 C8 C9 79.7(9) . . . . no
C2 N1 C8 C9 -101.5(8) . . . . no
C24 N3 C23 C22 3.1(15) . . . . no
C23 N3 C24 C25 -3.1(14) . . . . no
C27 N4 C26 C39 171.1(11) . . . . no
C33 N4 C26 O2 164.8(9) . . . . no
C27 N4 C26 O2 -7.7(15) . . . . no
C27 N4 C33 C34 -88.9(14) . . . . no
C26 N4 C27 C28 -80.8(14) . . . . no
C33 N4 C27 C28 106.7(13) . . . . no
C33 N4 C26 C39 -16.5(17) . . . . no
C26 N4 C33 C34 98.4(13) . . . . no
C48 N6 C49 C50 0(2) . . . . no
C49 N6 C48 C47 -2(2) . . . . no
N1 C1 C14 C15 -2.8(16) . . . . no
O1 C1 C14 C15 172.8(8) . . . . no
O1 C1 C14 C16 -3.9(9) . . . . no
N1 C1 C14 C16 -179.5(9) . . . . no
N1 C2 C3 C4 -176.3(7) . . . . no
C2 C3 C4 C5 -168.9(8) . . . . no
C3 C4 C5 C6 -179.6(9) . . . . no
C4 C5 C6 C7 -68.9(14) . . . . no
N1 C8 C9 C10 -169.4(7) . . . . no
C8 C9 C10 C11 176.5(7) . . . . no
C9 C10 C11 C12 179.4(8) . . . . no
C10 C11 C12 C13 178.5(9) . . . . no
C1 C14 C16 C17 2.4(8) . . . . no
C15 C14 C16 C18 5.5(15) . . . . no
C1 C14 C16 C18 -177.8(8) . . . . no
C15 C14 C16 C17 -174.4(8) . . . . no
C18 C16 C17 O1 -179.8(6) . . . . no
C14 C16 C17 C18 -178.6(7) . . . 2_666 no
C14 C16 C17 O1 0.0(8) . . . . no
C14 C16 C18 C17 178.8(8) . . . 2_666 no
C18 C16 C17 C18 1.5(12) . . . 2_666 no
C14 C16 C18 C19 -4.0(14) . . . . no
C17 C16 C18 C19 175.8(7) . . . . no
C17 C16 C18 C17 -1.4(11) . . . 2_666 no
O1 C17 C18 C19 -2.7(12) . . 2_666 2_666 no
O1 C17 C18 C16 -179.9(7) . . 2_666 2_666 no
C16 C17 C18 C16 -1.4(12) . . 2_666 2_666 no
C16 C17 C18 C19 175.8(7) . . 2_666 2_666 no
C20 C21 C22 C23 175.1(9) . . . . no
C22 C21 C25 C24 -1.9(12) . . . . no
C25 C21 C22 C23 1.8(13) . . . . no
C20 C21 C25 C24 -175.5(8) . . . . no
C21 C22 C23 N3 -2.5(16) . . . . no
N3 C24 C25 C21 2.7(14) . . . . no
O2 C26 C39 C40 -177.4(9) . . . . no
O2 C26 C39 C41 -1.8(10) . . . . no
N4 C26 C39 C40 3.9(17) . . . . no
N4 C26 C39 C41 179.5(10) . . . . no
N4 C27 C28 C29 -175.5(12) . . . . no
C27 C28 C29 C30 -95.0(17) . . . . no
C28 C29 C30 C31 -167.5(13) . . . . no
C29 C30 C31 C32 -154.5(14) . . . . no
N4 C33 C34 C35 -179.1(10) . . . . no
C33 C34 C35 C36 167.5(11) . . . . no
C34 C35 C36 C37 174.1(10) . . . . no
C35 C36 C37 C38 166.9(10) . . . . no
C26 C39 C41 C42 3.3(9) . . . . no
C26 C39 C41 C43 179.7(9) . . . 2_566 no
C40 C39 C41 C42 179.2(8) . . . . no
C40 C39 C41 C43 -4.4(15) . . . 2_566 no
C39 C41 C42 O2 -3.8(9) . . . . no
C39 C41 C42 C43 179.4(8) . . . . no
C43 C41 C42 O2 179.2(7) 2_566 . . . no
C43 C41 C42 C43 2.4(13) 2_566 . . . no
C39 C41 C43 C42 -178.2(9) . . 2_566 2_566 no
C39 C41 C43 C44 -2.1(15) . . 2_566 2_566 no
C42 C41 C43 C42 -2.1(12) . . 2_566 2_566 no
C42 C41 C43 C44 174.0(8) . . 2_566 2_566 no
O2 C42 C43 C44 -2.4(13) . . . . no
O2 C42 C43 C41 -178.6(8) . . . 2_566 no
C41 C42 C43 C44 173.9(8) . . . . no
C41 C42 C43 C41 -2.3(13) . . . 2_566 no
C45 C46 C47 C48 177.7(10) . . . . no
C50 C46 C47 C48 -2.1(14) . . . . no
C45 C46 C50 C49 -179.0(10) . . . . no
C47 C46 C50 C49 0.9(14) . . . . no
C46 C47 C48 N6 2.6(19) . . . . no
N6 C49 C50 C46 0.1(19) . . . . no
