#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/64/2006492.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2006492
loop_
_publ_author_name
'Johannes, Hans-Hermann'
'Grahn, Walter'
'Dix, Ina'
'Jones, Peter G.'
_publ_section_title
;1,3,3-Trimethyl-5-styryl-2-[(1,3,3-trimethyl-5-styryl-2-indolinylidene)methyl]-3H-indolinium
 Picrate: an Extended Trichromophoric System
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1363
_journal_page_last               1366
_journal_paper_doi               10.1107/S0108270197007609
_journal_volume                  53
_journal_year                    1997
_chemical_formula_moiety         'C39 H39 N2 1+, C6 H2 N3 O7 1-'
_chemical_formula_sum            'C45 H41 N5 O7'
_chemical_formula_weight         763.83
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL
_cell_angle_alpha                99.72(4)
_cell_angle_beta                 100.14(4)
_cell_angle_gamma                109.04(3)
_cell_formula_units_Z            2
_cell_length_a                   11.697(6)
_cell_length_b                   12.788(7)
_cell_length_c                   14.138(7)
_cell_measurement_reflns_used    48
_cell_measurement_temperature    143(2)
_cell_measurement_theta_max      11.5
_cell_measurement_theta_min      10.0
_cell_volume                     1908.8(18)
_computing_cell_refinement       DIF4
_computing_data_collection       'DIF4 (Stoe & Cie, 1992a)'
_computing_data_reduction        'REDU4 (Stoe & Cie, 1992b)'
_computing_molecular_graphics    'XP (Siemens, 1994)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      143(2)
_diffrn_measurement_device       'Stoe STADI-4'
_diffrn_measurement_method       'ω/θ 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  0.050
_diffrn_reflns_av_sigmaI/netI    0.1159
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8626
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         3.01
_diffrn_standards_decay_%        1
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.091
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.329
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       tablet
_exptl_crystal_F_000             804
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.382
_refine_diff_density_min         -0.249
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.041
_refine_ls_goodness_of_fit_obs   1.123
_refine_ls_hydrogen_treatment    'H atoms: methyls rigid, others riding'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     520
_refine_ls_number_reflns         6676
_refine_ls_number_restraints     526
_refine_ls_restrained_S_all      1.002
_refine_ls_restrained_S_obs      1.042
_refine_ls_R_factor_all          0.158
_refine_ls_R_factor_obs          .071
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0272P)²+1.2459P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.145
_refine_ls_wR_factor_obs         .110
_reflns_number_observed          3515
_reflns_number_total             6676
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            fg1339.cif
_cod_data_source_block           jobst
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (21 time).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (21
time).

'_geom_angle_publ_flag' value 'Y' changed to 'y' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (18 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1908.9(17)
_cod_database_code               2006492
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_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
_atom_site_disorder_group
_atom_site_type_symbol
O1 .1960(3) -.3621(2) -.04620(18) .0366(7) Uani d U 1 . O
O2 .1449(3) -.2041(2) .0781(2) .0477(8) Uani d U 1 . O
O3 .2995(3) -.0420(2) .1239(2) .0466(8) Uani d U 1 . O
O4 .4734(3) .1050(3) -.1279(2) .0476(8) Uani d U 1 . O
O5 .4451(3) -.0065(3) -.2712(2) .0525(9) Uani d U 1 . O
O6 .2721(3) -.4194(3) -.3063(2) .0577(10) Uani d U 1 . O
O7 .1085(3) -.4635(3) -.2470(2) .0511(9) Uani d U 1 . O
N2 .2379(3) -.1340(3) .0642(2) .0349(8) Uani d U 1 . N
N3 .4324(3) .0099(3) -.1858(3) .0406(9) Uani d U 1 . N
N4 .2123(4) -.3979(3) -.2478(2) .0390(9) Uani d U 1 . N
C31 .2370(4) -.2783(3) -.0801(3) .0304(9) Uani d U 1 . C
C32 .2728(4) -.1595(3) -.0279(3) .0266(9) Uani d U 1 . C
C33 .3383(4) -.0685(3) -.0599(3) .0309(9) Uani d U 1 . C
H33 .3638 .0069 -.0203 .037 Uiso calc R 1 . H
C34 .3674(4) -.0873(3) -.1510(3) .0312(9) Uani d U 1 . C
C35 .3285(4) -.1965(3) -.2110(3) .0330(10) Uani d U 1 . C
H35 .3465 -.2083 -.2740 .040 Uiso calc R 1 . H
C36 .2638(4) -.2863(3) -.1776(3) .0294(9) Uani d U 1 . C
N1 .2060(3) .4207(2) .0770(2) .0263(8) Uani d U 1 . N
N1' .2860(3) .6357(2) .2693(2) .0273(8) Uani d U 1 . N
C2 .2948(4) .4145(3) .1478(3) .0312(9) Uani d U 1 . C
C2' .2861(4) .5415(3) .2995(3) .0263(9) Uani d U 1 . C
C3 .3725(4) .3558(3) .0999(3) .0320(10) Uani d U 1 . C
C3' .2609(4) .5507(3) .4029(3) .0284(9) Uani d U 1 . C
C4 .3371(4) .2801(3) -.0907(3) .0359(10) Uani d U 1 . C
H4 .4007 .2490 -.0843 .043 Uiso calc R 1 . H
C4' .1986(4) .7121(3) .4935(3) .0308(10) Uani d U 1 . C
H4' .1883 .6800 .5487 .037 Uiso calc R 1 . H
C5 .2698(4) .2754(3) -.1838(3) .0343(10) Uani d U 1 . C
C5' .1774(4) .8136(3) .4901(3) .0315(10) Uani d U 1 . C
C6 .1741(4) .3194(3) -.1929(3) .0388(11) Uani d U 1 . C
H6 .1290 .3159 -.2570 .047 Uiso calc R 1 . H
C6' .1975(4) .8599(3) .4093(3) .0367(11) Uani d U 1 . C
H6' .1863 .9299 .4075 .044 Uiso calc R 1 . H
C7 .1443(4) .3684(3) -.1092(3) .0345(10) Uani d U 1 . C
H7 .0787 .3971 -.1144 .041 Uiso calc R 1 . H
C7' .2335(4) .8078(3) .3310(3) .0320(10) Uani d U 1 . C
H7' .2460 .8399 .2760 .038 Uiso calc R 1 . H
C8 .2152(4) .3729(3) -.0184(3) .0287(9) Uani d U 1 . C
C8' .2500(4) .7066(3) .3376(3) .0263(9) Uani d U 1 . C
C9 .3101(4) .3306(3) -.0079(3) .0304(9) Uani d U 1 . C
C9' .2341(4) .6590(3) .4173(3) .0263(9) Uani d U 1 . C
C10 .3131(4) .4533(3) .2494(3) .0307(10) Uani d U 1 . C
H10 .3490 .4140 .2897 .037 Uiso calc R 1 . H
C11 .0958(4) .4457(3) .0921(3) .0320(10) Uani d U 1 . C
H11A .0846 .4381 .1580 .038 Uiso calc R 1 . H
H11B .0218 .3919 .0416 .038 Uiso calc R 1 . H
H11C .1073 .5237 .0867 .038 Uiso calc R 1 . H
C11' .3432(4) .6765(3) .1916(3) .0320(10) Uani d U 1 . C
H11D .4095 .6469 .1848 .038 Uiso calc R 1 . H
H11E .3787 .7600 .2095 .038 Uiso calc R 1 . H
H11F .2796 .6498 .1287 .038 Uiso calc R 1 . H
C12 .3704(4) .2478(3) .1359(3) .0440(12) Uani d U 1 . C
H12A .2837 .1959 .1242 .053 Uiso calc R 1 . H
H12B .4106 .2694 .2068 .053 Uiso calc R 1 . H
H12C .4154 .2097 .0994 .053 Uiso calc R 1 . H
C12' .3756(4) .5588(3) .4793(3) .0345(10) Uani d U 1 . C
H12D .4487 .6217 .4759 .041 Uiso calc R 1 . H
H12E .3902 .4871 .4652 .041 Uiso calc R 1 . H
H12F .3614 .5726 .5458 .041 Uiso calc R 1 . H
C13 .5068(4) .4401(3) .1239(3) .0403(11) Uani d U 1 . C
H13A .5560 .4051 .0896 .048 Uiso calc R 1 . H
H13B .5428 .4604 .1955 .048 Uiso calc R 1 . H
H13C .5078 .5090 .1019 .048 Uiso calc R 1 . H
C13' .1465(4) .4479(3) .4024(3) .0355(10) Uani d U 1 . C
H13D .1310 .4555 .4686 .043 Uiso calc R 1 . H
H13E .1624 .3775 .3837 .043 Uiso calc R 1 . H
H13F .0734 .4452 .3546 .043 Uiso calc R 1 . H
C14 .3074(4) .2288(3) -.2725(3) .0432(11) Uani d U 1 . C
H14 .3616 .1881 -.2623 .052 Uiso calc R 1 . H
C14' .1358(4) .8713(3) .5672(3) .0379(11) Uani d U 1 . C
H14' .1404 .9467 .5665 .045 Uiso calc R 1 . H
C15 .2739(4) .2382(4) -.3608(3) .0463(12) Uani d U 1 . C
H15 .2165 .2757 -.3713 .056 Uiso calc R 1 . H
C15' .0918(4) .8282(3) .6385(3) .0317(10) Uani d U 1 . C
H15' .0876 .7526 .6377 .038 Uiso calc R 1 . H
C16 .3148(4) .1968(3) -.4491(3) .0361(10) Uani d U 1 . C
C16' .0493(4) .8816(3) .7179(3) .0307(9) Uani d U 1 . C
C17 .4124(4) .1558(3) -.4448(3) .0365(10) Uani d U 1 . C
H17 .4541 .1497 -.3831 .044 Uiso calc R 1 . H
C17' .0159(4) .8235(3) .7897(3) .0363(10) Uani d U 1 . C
H17' .0222 .7509 .7863 .044 Uiso calc R 1 . H
C18 .4486(4) .1241(3) -.5302(3) .0374(10) Uani d U 1 . C
H18 .5155 .0971 -.5264 .045 Uiso calc R 1 . H
C18' -.0261(4) .8698(4) .8659(3) .0406(11) Uani d U 1 . C
H18' -.0467 .8297 .9151 .049 Uiso calc R 1 . H
C19 .3877(4) .1314(3) -.6211(3) .0369(11) Uani d U 1 . C
H19 .4126 .1097 -.6795 .044 Uiso calc R 1 . H
C19' -.0379(4) .9742(4) .8704(3) .0418(11) Uani d U 1 . C
H19' -.0682 1.0056 .9220 .050 Uiso calc R 1 . H
C20 .2908(4) .1705(3) -.6251(3) .0408(11) Uani d U 1 . C
H20 .2478 .1752 -.6869 .049 Uiso calc R 1 . H
C20' -.0059(4) 1.0327(4) .8003(3) .0464(12) Uani d U 1 . C
H20' -.0137 1.1048 .8037 .056 Uiso calc R 1 . H
C21 .2556(4) .2027(3) -.5401(3) .0410(11) Uani d U 1 . C
H21 .1887 .2298 -.5445 .049 Uiso calc R 1 . H
C21' .0377(4) .9875(3) .7244(3) .0410(11) Uani d U 1 . C
H21' .0599 1.0290 .6765 .049 Uiso calc R 1 . H
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_publ_flag
O3 N2 O2 122.6(3) ?
O3 N2 C32 118.8(4) ?
O2 N2 C32 118.5(3) ?
O5 N3 O4 123.5(4) ?
O5 N3 C34 118.4(4) ?
O4 N3 C34 118.0(4) ?
O6 N4 O7 123.8(4) ?
O6 N4 C36 118.4(4) ?
O7 N4 C36 117.8(4) ?
O1 C31 C32 125.8(3) ?
O1 C31 C36 123.3(4) ?
C32 C31 C36 110.8(3) y
C33 C32 N2 116.6(3) ?
C33 C32 C31 124.3(3) y
N2 C32 C31 119.1(3) ?
C32 C33 C34 119.3(4) y
C35 C34 C33 121.3(4) y
C35 C34 N3 119.9(4) ?
C33 C34 N3 118.8(4) ?
C36 C35 C34 118.6(4) y
C35 C36 C31 125.2(4) y
C35 C36 N4 116.5(3) ?
C31 C36 N4 118.2(3) ?
C2 N1 C8 110.5(3) y
C2 N1 C11 125.9(3) y
C8 N1 C11 122.0(3) y
C2' N1' C8' 110.9(3) y
C2' N1' C11' 125.4(3) y
C8' N1' C11' 122.1(3) y
N1 C2 C10 125.9(4) y
N1 C2 C3 109.5(3) ?
C10 C2 C3 124.7(4) ?
N1' C2' C10 126.0(3) y
N1' C2' C3' 109.1(3) ?
C10 C2' C3' 124.7(3) ?
C9 C3 C13 111.2(3) ?
C9 C3 C2 101.5(3) ?
C13 C3 C2 108.9(3) ?
C9 C3 C12 113.2(3) ?
C13 C3 C12 109.6(3) ?
C2 C3 C12 112.3(3) ?
C9' C3' C12' 112.9(3) ?
C9' C3' C2' 101.1(3) ?
C12' C3' C2' 110.4(3) ?
C9' C3' C13' 111.2(3) ?
C12' C3' C13' 110.5(3) ?
C2' C3' C13' 110.4(3) ?
C9 C4 C5 118.9(4) ?
C9' C4' C5' 120.4(3) ?
C4 C5 C6 120.3(4) ?
C4 C5 C14 118.1(4) ?
C6 C5 C14 121.4(4) ?
C6' C5' C4' 118.0(4) ?
C6' C5' C14' 119.4(4) ?
C4' C5' C14' 122.6(4) ?
C7 C6 C5 120.9(4) ?
C5' C6' C7' 122.7(4) ?
C8 C7 C6 116.5(4) ?
C8' C7' C6' 116.4(3) ?
C9 C8 C7 123.3(4) ?
C9 C8 N1 109.2(3) ?
C7 C8 N1 127.5(4) ?
C9' C8' C7' 122.8(3) ?
C9' C8' N1' 108.6(3) ?
C7' C8' N1' 128.5(3) ?
C4 C9 C8 119.9(4) ?
C4 C9 C3 130.7(4) ?
C8 C9 C3 109.3(3) ?
C4' C9' C8' 119.6(3) ?
C4' C9' C3' 130.6(3) ?
C8' C9' C3' 109.9(3) ?
C2' C10 C2 128.6(4) ?
C15 C14 C5 126.6(4) y
C15' C14' C5' 126.1(4) y
C14 C15 C16 127.3(5) y
C14' C15' C16' 128.7(4) y
C21 C16 C17 118.0(4) ?
C21 C16 C15 117.9(4) ?
C17 C16 C15 124.0(4) ?
C17' C16' C21' 117.9(4) ?
C17' C16' C15' 118.9(4) ?
C21' C16' C15' 123.1(4) ?
C18 C17 C16 120.3(4) ?
C18' C17' C16' 121.2(4) ?
C17 C18 C19 120.6(4) ?
C19' C18' C17' 119.8(4) ?
C20 C19 C18 118.8(4) ?
C20' C19' C18' 119.9(4) ?
C19 C20 C21 120.5(4) ?
C19' C20' C21' 120.6(4) ?
C16 C21 C20 121.8(4) ?
C20' C21' C16' 120.6(4) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
O1 C31 . 1.236(4) y
O2 N2 . 1.235(4) ?
O3 N2 . 1.230(4) ?
O4 N3 . 1.235(4) ?
O5 N3 . 1.233(4) ?
O6 N4 . 1.225(4) ?
O7 N4 . 1.233(4) ?
N2 C32 . 1.449(5) ?
N3 C34 . 1.445(5) ?
N4 C36 . 1.462(5) ?
C31 C32 . 1.458(5) y
C31 C36 . 1.461(5) y
C32 C33 . 1.365(5) y
C33 C34 . 1.392(5) y
C34 C35 . 1.387(5) y
C35 C36 . 1.362(5) y
N1 C2 . 1.343(5) y
N1 C8 . 1.425(5) y
N1 C11 . 1.466(5) y
N1' C2' . 1.346(4) y
N1' C8' . 1.424(4) y
N1' C11' . 1.466(4) y
C2 C10 . 1.391(5) y
C2 C3 . 1.529(5) ?
C2' C10 . 1.384(5) y
C2' C3' . 1.534(5) ?
C3 C9 . 1.501(5) ?
C3 C13 . 1.527(5) ?
C3 C12 . 1.545(5) ?
C3' C9' . 1.506(5) ?
C3' C12' . 1.530(5) ?
C3' C13' . 1.538(5) ?
C4 C9 . 1.376(5) ?
C4 C5 . 1.390(5) ?
C4' C9' . 1.373(5) ?
C4' C5' . 1.406(5) ?
C5 C6 . 1.404(6) ?
C5 C14 . 1.495(5) y
C5' C6' . 1.394(5) ?
C5' C14' . 1.457(5) y
C6 C7 . 1.398(5) ?
C6' C7' . 1.395(5) ?
C7 C8 . 1.381(5) ?
C7' C8' . 1.384(5) ?
C8 C9 . 1.381(5) ?
C8' C9' . 1.381(5) ?
C14 C15 . 1.279(5) y
C14' C15' . 1.330(5) y
C15 C16 . 1.491(6) y
C15' C16' . 1.460(5) y
C16 C21 . 1.376(5) ?
C16 C17 . 1.399(6) ?
C16' C17' . 1.393(5) ?
C16' C21' . 1.393(5) ?
C17 C18 . 1.389(5) ?
C17' C18' . 1.383(5) ?
C18 C19 . 1.389(5) ?
C18' C19' . 1.379(5) ?
C19 C20 . 1.377(6) ?
C19' C20' . 1.372(5) ?
C20 C21 . 1.379(5) ?
C20' C21' . 1.386(5) ?
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
C4 H4 O4 . 0.95 2.305 3.171(5) 151 y
C11 H11B O1 2_555 0.95 2.465 3.134(5) 125 y
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
O3 N2 C32 C33 -23.8(5)
O2 N2 C32 C33 153.8(4)
O3 N2 C32 C31 156.1(3)
O2 N2 C32 C31 -26.3(5)
O1 C31 C32 C33 167.6(4)
C36 C31 C32 C33 -8.5(5)
O1 C31 C32 N2 -12.4(6)
C36 C31 C32 N2 171.5(3)
N2 C32 C33 C34 -175.8(3)
C31 C32 C33 C34 4.2(6)
C32 C33 C34 C35 1.6(6)
C32 C33 C34 N3 177.6(4)
O5 N3 C34 C35 4.3(6)
O4 N3 C34 C35 -175.0(4)
O5 N3 C34 C33 -171.7(4)
O4 N3 C34 C33 9.0(5)
C33 C34 C35 C36 -2.0(6)
N3 C34 C35 C36 -177.9(4)
C34 C35 C36 C31 -3.5(6)
C34 C35 C36 N4 173.1(3)
O1 C31 C36 C35 -168.0(4)
C32 C31 C36 C35 8.2(6)
O1 C31 C36 N4 15.5(6)
C32 C31 C36 N4 -168.3(3)
O6 N4 C36 C35 35.4(5)
O7 N4 C36 C35 -141.9(4)
O6 N4 C36 C31 -147.8(4)
O7 N4 C36 C31 34.9(5)
C8 N1 C2 C10 179.9(4)
C11 N1 C2 C10 -14.3(6)
C8 N1 C2 C3 -1.1(4)
C11 N1 C2 C3 164.7(3)
C8' N1' C2' C10 178.1(4)
C11' N1' C2' C10 -16.0(6)
C8' N1' C2' C3' -6.0(4)
C11' N1' C2' C3' 159.8(3)
N1 C2 C3 C9 -0.5(4)
C10 C2 C3 C9 178.5(4)
N1 C2 C3 C13 116.8(4)
C10 C2 C3 C13 -64.2(5)
N1 C2 C3 C12 -121.7(4)
C10 C2 C3 C12 57.3(5)
N1' C2' C3' C9' 5.7(4)
C10 C2' C3' C9' -178.4(4)
N1' C2' C3' C12' -114.1(4)
C10 C2' C3' C12' 61.8(5)
N1' C2' C3' C13' 123.5(3)
C10 C2' C3' C13' -60.6(5)
C9 C4 C5 C6 -1.3(6)
C9 C4 C5 C14 175.1(4)
C9' C4' C5' C6' -2.1(6)
C9' C4' C5' C14' 177.9(4)
C4 C5 C6 C7 -0.2(6)
C14 C5 C6 C7 -176.5(4)
C4' C5' C6' C7' 2.2(6)
C14' C5' C6' C7' -177.8(4)
C5 C6 C7 C8 1.3(6)
C5' C6' C7' C8' -0.7(6)
C6 C7 C8 C9 -1.0(6)
C6 C7 C8 N1 178.2(4)
C2 N1 C8 C9 2.5(4)
C11 N1 C8 C9 -163.9(3)
C2 N1 C8 C7 -176.8(4)
C11 N1 C8 C7 16.8(6)
C6' C7' C8' C9' -0.9(6)
C6' C7' C8' N1' 180.0(4)
C2' N1' C8' C9' 3.8(4)
C11' N1' C8' C9' -162.6(3)
C2' N1' C8' C7' -177.0(4)
C11' N1' C8' C7' 16.6(6)
C5 C4 C9 C8 1.6(6)
C5 C4 C9 C3 -174.7(4)
C7 C8 C9 C4 -0.5(6)
N1 C8 C9 C4 -179.8(3)
C7 C8 C9 C3 176.5(3)
N1 C8 C9 C3 -2.8(4)
C13 C3 C9 C4 63.0(5)
C2 C3 C9 C4 178.6(4)
C12 C3 C9 C4 -60.8(6)
C13 C3 C9 C8 -113.6(4)
C2 C3 C9 C8 2.0(4)
C12 C3 C9 C8 122.5(4)
C5' C4' C9' C8' 0.6(6)
C5' C4' C9' C3' -179.3(4)
C7' C8' C9' C4' 1.0(6)
N1' C8' C9' C4' -179.7(3)
C7' C8' C9' C3' -179.1(4)
N1' C8' C9' C3' 0.2(4)
C12' C3' C9' C4' -65.6(6)
C2' C3' C9' C4' 176.5(4)
C13' C3' C9' C4' 59.3(5)
C12' C3' C9' C8' 114.5(4)
C2' C3' C9' C8' -3.4(4)
C13' C3' C9' C8' -120.6(4)
N1' C2' C10 C2 -29.7(7)
C3' C2' C10 C2 155.1(4)
N1 C2 C10 C2' -28.6(7)
C3 C2 C10 C2' 152.5(4)
C4 C5 C14 C15 -165.3(4)
C6 C5 C14 C15 11.1(7)
C6' C5' C14' C15' 167.3(4)
C4' C5' C14' C15' -12.7(7)
C5 C14 C15 C16 177.0(4)
C5' C14' C15' C16' 179.7(4)
C14 C15 C16 C21 171.9(4)
C14 C15 C16 C17 -10.2(7)
C14' C15' C16' C17' -174.9(4)
C14' C15' C16' C21' 6.4(7)
C21 C16 C17 C18 1.0(6)
C15 C16 C17 C18 -176.9(4)
C21' C16' C17' C18' -0.7(6)
C15' C16' C17' C18' -179.4(4)
C16 C17 C18 C19 -0.7(6)
C16' C17' C18' C19' 1.3(7)
C17 C18 C19 C20 -0.1(6)
C17' C18' C19' C20' -1.1(7)
C18 C19 C20 C21 0.6(6)
C18' C19' C20' C21' 0.4(7)
C17 C16 C21 C20 -0.5(6)
C15 C16 C21 C20 177.5(4)
C19 C20 C21 C16 -0.3(7)
C19' C20' C21' C16' 0.3(7)
C17' C16' C21' C20' -0.1(6)
C15' C16' C21' C20' 178.6(4)
