#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/51/2015103.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_2015103
loop_
_publ_author_name
'M. Yogavel'
'D. Velmurugan'
'W. G. Rajeswaran'
'P. C. Srinivasan'
'H.-K. Fun'
_publ_section_title
;
 1,2,3-Trimethoxy-5,11-dihydroindolo[1,2-b]isoquinoline-5,11-dione
;
_journal_coeditor_code           AV1262
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o715
_journal_page_last               o717
_journal_paper_doi               10.1107/S0108270105035158
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C19 H15 N O5'
_chemical_formula_moiety         'C19 H15 N O5'
_chemical_formula_sum            'C19 H15 N O5'
_chemical_formula_weight         337.32
_chemical_name_systematic
;
1,2,3-Trimethoxy-5,11-dihydroindolo[1,2-b]isoquinoline-5,11-dione
;
_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           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 110.0140(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   20.8934(4)
_cell_length_b                   14.2400(3)
_cell_length_c                   22.8886(4)
_cell_measurement_reflns_used    7530
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.43
_cell_measurement_theta_min      1.05
_cell_volume                     6398.6(2)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        SAINT
_computing_molecular_graphics
;
ZORTEP (Zsolnai, 1997) and PLATON (Spek, 2003)
;
_computing_publication_material  'SHELXL97 and PARST (Nardelli, 1995)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.937
_diffrn_measured_fraction_theta_max 0.937
_diffrn_measurement_device_type  'Siemens SMART CCD area-detector'
_diffrn_measurement_method       ω
_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  0.0481
_diffrn_reflns_av_sigmaI/netI    0.0654
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            40492
_diffrn_reflns_theta_full        28.34
_diffrn_reflns_theta_max         28.34
_diffrn_reflns_theta_min         1.04
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.103
_exptl_absorpt_correction_T_max  0.9798
_exptl_absorpt_correction_T_min  0.7392
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Siemens, 1996)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.401
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Slab
_exptl_crystal_F_000             2816
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.189
_refine_diff_density_min         -0.176
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     924
_refine_ls_number_reflns         15541
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.1423
_refine_ls_R_factor_gt           0.0677
_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)+(0.1P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1674
_refine_ls_wR_factor_ref         0.2099
_reflns_number_gt                7962
_reflns_number_total             15541
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            av1262.cif
_cod_data_source_block           III
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2015103
_cod_database_fobs_code          2015103
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
O1A 0.20487(9) 0.11398(15) 0.36912(9) 0.0745(6) Uani d . 1 . . O
O2A -0.08839(8) 0.13022(15) 0.29829(8) 0.0703(5) Uani d . 1 . . O
O3A -0.17597(10) 0.11527(15) 0.06190(8) 0.0766(6) Uani d . 1 . . O
O4A -0.06484(11) 0.10323(14) 0.02963(8) 0.0766(6) Uani d . 1 . . O
O5A 0.06517(10) 0.12089(13) 0.11984(8) 0.0687(5) Uani d . 1 . . O
N1A 0.02670(9) 0.12392(13) 0.32419(8) 0.0465(4) Uani d . 1 . . N
C1A -0.03875(11) 0.12796(17) 0.28176(11) 0.0494(6) Uani d . 1 . . C
C2A -0.04291(11) 0.12628(16) 0.21608(11) 0.0473(5) Uani d . 1 . . C
C3A -0.10757(12) 0.12461(17) 0.17094(11) 0.0543(6) Uani d . 1 . . C
H3A -0.1459 0.1275 0.1827 0.065 Uiso calc R 1 . . H
C4A -0.11494(13) 0.11868(18) 0.10902(11) 0.0572(6) Uani d . 1 . . C
C5A -0.05638(14) 0.11579(18) 0.09113(12) 0.0582(6) Uani d . 1 . . C
C6A 0.00764(13) 0.11917(17) 0.13587(12) 0.0546(6) Uani d . 1 . . C
C7A 0.01613(12) 0.12376(16) 0.19986(11) 0.0493(6) Uani d . 1 . . C
C8A 0.08117(12) 0.12266(17) 0.24735(11) 0.0518(6) Uani d . 1 . . C
H8A 0.1205 0.1223 0.2370 0.062 Uiso calc R 1 . . H
C9A 0.08563(11) 0.12210(16) 0.30760(11) 0.0470(5) Uani d . 1 . . C
C10A 0.14522(12) 0.11751(18) 0.36534(12) 0.0534(6) Uani d . 1 . . C
C11A 0.11662(12) 0.11534(18) 0.41585(11) 0.0534(6) Uani d . 1 . . C
C12A 0.14827(14) 0.1077(2) 0.47989(12) 0.0643(7) Uani d . 1 . . C
H12A 0.1955 0.1054 0.4976 0.077 Uiso calc R 1 . . H
C13A 0.10791(15) 0.1036(2) 0.51642(13) 0.0706(8) Uani d . 1 . . C
H13A 0.1280 0.0981 0.5593 0.085 Uiso calc R 1 . . H
C14A 0.03808(15) 0.1077(2) 0.49003(12) 0.0674(8) Uani d . 1 . . C
H14A 0.0120 0.1046 0.5158 0.081 Uiso calc R 1 . . H
C15A 0.00534(13) 0.11614(19) 0.42660(12) 0.0594(7) Uani d . 1 . . C
H15A -0.0419 0.1196 0.4093 0.071 Uiso calc R 1 . . H
C16A 0.04595(12) 0.11925(17) 0.39016(11) 0.0492(6) Uani d . 1 . . C
C17A -0.23582(15) 0.1111(3) 0.07846(14) 0.0858(10) Uani d . 1 . . C
H17A -0.2340 0.0565 0.1035 0.129 Uiso calc R 1 . . H
H17B -0.2753 0.1077 0.0414 0.129 Uiso calc R 1 . . H
H17C -0.2385 0.1664 0.1016 0.129 Uiso calc R 1 . . H
C18A -0.0452(12) 0.1818(8) -0.0006(7) 0.083(3) Uani d P 0.59(4) A 1 C
H18A -0.0657 0.2382 0.0076 0.125 Uiso calc PR 0.59(4) A 1 H
H18B -0.0602 0.1709 -0.0447 0.125 Uiso calc PR 0.59(4) A 1 H
H18C 0.0035 0.1883 0.0151 0.125 Uiso calc PR 0.59(4) A 1 H
C18E -0.084(2) 0.1783(12) -0.0112(8) 0.091(6) Uani d P 0.41(4) A 2 C
H18D -0.1249 0.2058 -0.0090 0.137 Uiso calc PR 0.41(4) A 2 H
H18E -0.0917 0.1566 -0.0528 0.137 Uiso calc PR 0.41(4) A 2 H
H18F -0.0482 0.2245 -0.0002 0.137 Uiso calc PR 0.41(4) A 2 H
C19A 0.08242(16) 0.0339(2) 0.09762(14) 0.0839(9) Uani d . 1 . . C
H19A 0.0823 -0.0155 0.1261 0.126 Uiso calc R 1 . . H
H19B 0.1269 0.0388 0.0943 0.126 Uiso calc R 1 . . H
H19C 0.0496 0.0201 0.0575 0.126 Uiso calc R 1 . . H
O1B 0.10289(11) 0.87765(15) 0.46197(9) 0.0818(6) Uani d . 1 . . O
O2B 0.08786(9) 0.86859(15) 0.20473(9) 0.0754(6) Uani d . 1 . . O
O3B -0.16743(9) 0.87358(15) 0.08001(9) 0.0733(5) Uani d . 1 . . O
O4B -0.22916(9) 0.88321(14) 0.16219(9) 0.0712(5) Uani d . 1 . . O
O5B -0.15264(9) 0.87851(13) 0.29161(9) 0.0667(5) Uani d . 1 . . O
N1B 0.09161(10) 0.87218(14) 0.30544(9) 0.0533(5) Uani d . 1 . . N
C1B 0.05710(13) 0.87006(18) 0.24187(12) 0.0562(6) Uani d . 1 . . C
C2B -0.01780(12) 0.87157(16) 0.22310(11) 0.0494(6) Uani d . 1 . . C
C3B -0.05548(13) 0.87108(17) 0.16036(12) 0.0558(6) Uani d . 1 . . C
H3B -0.0333 0.8688 0.1314 0.067 Uiso calc R 1 . . H
C4B -0.12549(13) 0.87399(18) 0.14023(12) 0.0570(6) Uani d . 1 . . C
C5B -0.15952(13) 0.87747(18) 0.18426(13) 0.0566(6) Uani d . 1 . . C
C6B -0.12193(13) 0.87831(17) 0.24705(12) 0.0548(6) Uani d . 1 . . C
C7B -0.05012(12) 0.87470(16) 0.26822(11) 0.0499(6) Uani d . 1 . . C
C8B -0.00961(13) 0.87542(17) 0.33256(12) 0.0549(6) Uani d . 1 . . C
H8B -0.0304 0.8766 0.3626 0.066 Uiso calc R 1 . . H
C9B 0.05833(13) 0.87446(17) 0.34972(11) 0.0541(6) Uani d . 1 . . C
C10B 0.11230(14) 0.87639(19) 0.41221(13) 0.0632(7) Uani d . 1 . . C
C11B 0.17712(14) 0.8763(2) 0.40030(13) 0.0660(7) Uani d . 1 . . C
C12B 0.24382(16) 0.8790(2) 0.44110(15) 0.0854(9) Uani d . 1 . . C
H12B 0.2531 0.8827 0.4838 0.103 Uiso calc R 1 . . H
C13B 0.29571(16) 0.8760(3) 0.41734(17) 0.0902(10) Uani d . 1 . . C
H13B 0.3407 0.8770 0.4440 0.108 Uiso calc R 1 . . H
C14B 0.28128(15) 0.8716(2) 0.35387(17) 0.0825(9) Uani d . 1 . . C
H14B 0.3173 0.8691 0.3387 0.099 Uiso calc R 1 . . H
C15B 0.21531(14) 0.8707(2) 0.31189(15) 0.0699(8) Uani d . 1 . . C
H15B 0.2065 0.8690 0.2692 0.084 Uiso calc R 1 . . H
C16B 0.16297(13) 0.87248(18) 0.33625(13) 0.0590(6) Uani d . 1 . . C
C17B -0.13667(15) 0.8737(2) 0.03331(13) 0.0757(8) Uani d . 1 . . C
H17D -0.1106 0.9301 0.0365 0.113 Uiso calc R 1 . . H
H17E -0.1715 0.8708 -0.0070 0.113 Uiso calc R 1 . . H
H17F -0.1072 0.8202 0.0389 0.113 Uiso calc R 1 . . H
C18B -0.26519(15) 0.8038(2) 0.17292(16) 0.0839(9) Uani d . 1 . . C
H18G -0.2601 0.7521 0.1479 0.126 Uiso calc R 1 . . H
H18H -0.3126 0.8192 0.1620 0.126 Uiso calc R 1 . . H
H18I -0.2471 0.7867 0.2161 0.126 Uiso calc R 1 . . H
C19B -0.19288(16) 0.9596(2) 0.29289(15) 0.0818(9) Uani d . 1 . . C
H19D -0.1638 1.0136 0.3048 0.123 Uiso calc R 1 . . H
H19E -0.2156 0.9498 0.3224 0.123 Uiso calc R 1 . . H
H19F -0.2261 0.9695 0.2524 0.123 Uiso calc R 1 . . H
O1C 0.29171(9) 0.42247(16) 0.10131(10) 0.0830(6) Uani d . 1 . . O
O2C 0.58567(8) 0.40921(15) 0.18602(8) 0.0714(5) Uani d . 1 . . O
O3C 0.65988(10) 0.41833(15) 0.42171(9) 0.0787(6) Uani d . 1 . . O
O4C 0.54598(12) 0.42306(15) 0.44843(9) 0.0851(6) Uani d . 1 . . O
O5C 0.41769(11) 0.41359(16) 0.35125(10) 0.0865(7) Uani d . 1 . . O
N1C 0.46995(9) 0.40700(14) 0.15461(9) 0.0503(5) Uani d . 1 . . N
C1C 0.53378(12) 0.40949(17) 0.19955(11) 0.0508(6) Uani d . 1 . . C
C2C 0.53425(12) 0.41257(16) 0.26403(11) 0.0492(6) Uani d . 1 . . C
C3C 0.59712(13) 0.41341(17) 0.31123(12) 0.0558(6) Uani d . 1 . . C
H3C 0.6368 0.4117 0.3015 0.067 Uiso calc R 1 . . H
C4C 0.60097(14) 0.41678(18) 0.37232(12) 0.0622(7) Uani d . 1 . . C
C5C 0.54062(15) 0.41797(19) 0.38715(12) 0.0642(7) Uani d . 1 . . C
C6C 0.47758(14) 0.41768(19) 0.34011(13) 0.0618(7) Uani d . 1 . . C
C7C 0.47325(12) 0.41548(17) 0.27708(12) 0.0533(6) Uani d . 1 . . C
C8C 0.40989(12) 0.41716(17) 0.22630(12) 0.0565(6) Uani d . 1 . . C
H8C 0.3691 0.4210 0.2341 0.068 Uiso calc R 1 . . H
C9C 0.40914(12) 0.41328(17) 0.16793(12) 0.0536(6) Uani d . 1 . . C
C10C 0.35164(13) 0.41473(19) 0.10763(13) 0.0604(7) Uani d . 1 . . C
C11C 0.38416(13) 0.40563(18) 0.06013(12) 0.0594(7) Uani d . 1 . . C
C12C 0.35566(15) 0.4010(2) -0.00439(13) 0.0724(8) Uani d . 1 . . C
H12C 0.3087 0.4040 -0.0242 0.087 Uiso calc R 1 . . H
C13C 0.39882(16) 0.3919(2) -0.03824(14) 0.0770(8) Uani d . 1 . . C
H13C 0.3809 0.3893 -0.0814 0.092 Uiso calc R 1 . . H
C14C 0.46828(16) 0.3865(2) -0.00830(14) 0.0733(8) Uani d . 1 . . C
H14C 0.4963 0.3800 -0.0320 0.088 Uiso calc R 1 . . H
C15C 0.49780(14) 0.39063(19) 0.05578(13) 0.0636(7) Uani d . 1 . . C
H15C 0.5447 0.3869 0.0754 0.076 Uiso calc R 1 . . H
C16C 0.45442(12) 0.40052(17) 0.08920(11) 0.0520(6) Uani d . 1 . . C
C17C 0.72249(15) 0.4208(2) 0.40914(14) 0.0817(9) Uani d . 1 . . C
H17G 0.7265 0.3649 0.3872 0.122 Uiso calc R 1 . . H
H17H 0.7601 0.4244 0.4476 0.122 Uiso calc R 1 . . H
H17I 0.7229 0.4749 0.3842 0.122 Uiso calc R 1 . . H
C18C 0.5450(3) 0.3354(3) 0.47756(17) 0.1292(16) Uani d . 1 . . C
H18J 0.5044 0.3017 0.4545 0.194 Uiso calc R 1 . . H
H18K 0.5457 0.3458 0.5192 0.194 Uiso calc R 1 . . H
H18L 0.5843 0.2994 0.4787 0.194 Uiso calc R 1 . . H
C19C 0.40427(19) 0.4814(3) 0.39083(18) 0.1070(12) Uani d . 1 . . C
H19G 0.4246 0.4617 0.4333 0.160 Uiso calc R 1 . . H
H19H 0.3559 0.4876 0.3808 0.160 Uiso calc R 1 . . H
H19I 0.4232 0.5407 0.3852 0.160 Uiso calc R 1 . . H
O1D 0.60310(11) 0.14356(17) 0.41800(9) 0.0883(7) Uani d . 1 . . O
O2D 0.56043(9) 0.18428(15) 0.15597(9) 0.0732(5) Uani d . 1 . . O
O3D 0.30426(9) 0.15391(14) 0.04904(8) 0.0712(5) Uani d . 1 . . O
O4D 0.25203(8) 0.14831(13) 0.13927(9) 0.0668(5) Uani d . 1 . . O
O5D 0.33783(9) 0.15645(13) 0.26516(8) 0.0674(5) Uani d . 1 . . O
N1D 0.57485(10) 0.17260(14) 0.25914(9) 0.0526(5) Uani d . 1 . . N
C1D 0.53493(12) 0.17572(17) 0.19630(12) 0.0539(6) Uani d . 1 . . C
C2D 0.46117(12) 0.16808(16) 0.18417(11) 0.0487(6) Uani d . 1 . . C
C3D 0.41901(13) 0.16586(17) 0.12226(12) 0.0546(6) Uani d . 1 . . C
H3D 0.4377 0.1691 0.0908 0.066 Uiso calc R 1 . . H
C4D 0.34987(13) 0.15894(18) 0.10758(12) 0.0554(6) Uani d . 1 . . C
C5D 0.32138(11) 0.15636(17) 0.15554(12) 0.0513(6) Uani d . 1 . . C
C6D 0.36320(12) 0.15664(17) 0.21712(12) 0.0539(6) Uani d . 1 . . C
C7D 0.43477(12) 0.16160(16) 0.23294(11) 0.0501(6) Uani d . 1 . . C
C8D 0.48068(13) 0.15793(18) 0.29582(11) 0.0556(6) Uani d . 1 . . C
H8D 0.4641 0.1528 0.3285 0.067 Uiso calc R 1 . . H
C9D 0.54765(13) 0.16197(17) 0.30695(11) 0.0539(6) Uani d . 1 . . C
C10D 0.60635(14) 0.1561(2) 0.36631(14) 0.0670(7) Uani d . 1 . . C
C11D 0.66810(13) 0.16628(19) 0.34881(13) 0.0634(7) Uani d . 1 . . C
C12D 0.73669(15) 0.1669(2) 0.38394(15) 0.0830(9) Uani d . 1 . . C
H12D 0.7512 0.1583 0.4268 0.100 Uiso calc R 1 . . H
C13D 0.78318(15) 0.1807(2) 0.35407(18) 0.0863(10) Uani d . 1 . . C
H13D 0.8295 0.1820 0.3771 0.104 Uiso calc R 1 . . H
C14D 0.76187(14) 0.1924(2) 0.29116(17) 0.0798(9) Uani d . 1 . . C
H14D 0.7942 0.2018 0.2722 0.096 Uiso calc R 1 . . H
C15D 0.69338(13) 0.1907(2) 0.25453(14) 0.0699(8) Uani d . 1 . . C
H15D 0.6793 0.1984 0.2116 0.084 Uiso calc R 1 . . H
C16D 0.64714(12) 0.17689(18) 0.28471(13) 0.0574(6) Uani d . 1 . . C
C17D 0.33166(15) 0.1389(2) 0.00053(13) 0.0811(9) Uani d . 1 . . C
H17J 0.3579 0.1927 -0.0027 0.122 Uiso calc R 1 . . H
H17K 0.2951 0.1297 -0.0381 0.122 Uiso calc R 1 . . H
H17L 0.3604 0.0844 0.0099 0.122 Uiso calc R 1 . . H
C18D 0.21675(14) 0.2319(2) 0.13715(17) 0.0917(10) Uani d . 1 . . C
H18M 0.2338 0.2624 0.1769 0.138 Uiso calc R 1 . . H
H18N 0.1691 0.2187 0.1271 0.138 Uiso calc R 1 . . H
H18O 0.2230 0.2723 0.1060 0.138 Uiso calc R 1 . . H
C19D 0.29749(15) 0.0765(2) 0.26941(14) 0.0741(8) Uani d . 1 . . C
H19J 0.2595 0.0702 0.2314 0.111 Uiso calc R 1 . . H
H19K 0.2811 0.0851 0.3034 0.111 Uiso calc R 1 . . H
H19L 0.3250 0.0208 0.2762 0.111 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
C4A O3A C17A 117.4(2) ?
C5A O4A C18E 120.0(8) ?
C5A O4A C18A 115.7(6) ?
C6A O5A C19A 115.5(2) ?
C1A N1A C9A 123.9(2) y
C1A N1A C16A 126.8(2) y
C9A N1A C16A 109.2(2) y
O2A C1A N1A 121.7(2) ?
O2A C1A C2A 123.8(2) ?
N1A C1A C2A 114.5(2) ?
C3A C2A C7A 121.3(2) ?
C3A C2A C1A 117.4(2) ?
C7A C2A C1A 121.2(2) ?
C4A C3A C2A 120.3(2) ?
C4A C3A H3A 119.9 ?
C2A C3A H3A 119.9 ?
O3A C4A C3A 124.3(2) ?
O3A C4A C5A 115.9(2) ?
C3A C4A C5A 119.8(2) ?
O4A C5A C6A 121.3(2) ?
O4A C5A C4A 118.7(2) ?
C6A C5A C4A 119.9(2) ?
O5A C6A C5A 121.2(2) ?
O5A C6A C7A 117.7(2) ?
C5A C6A C7A 121.1(2) ?
C2A C7A C6A 117.7(2) ?
C2A C7A C8A 119.6(2) ?
C6A C7A C8A 122.7(2) ?
C9A C8A C7A 119.7(2) ?
C9A C8A H8A 120.2 ?
C7A C8A H8A 120.2 ?
C8A C9A N1A 121.0(2) ?
C8A C9A C10A 131.1(2) y
N1A C9A C10A 107.9(2) ?
O1A C10A C11A 128.5(2) ?
O1A C10A C9A 126.4(2) ?
C11A C10A C9A 105.0(2) ?
C12A C11A C16A 120.1(2) ?
C12A C11A C10A 130.9(2) ?
C16A C11A C10A 108.9(2) ?
C13A C12A C11A 118.3(2) ?
C13A C12A H12A 120.8 ?
C11A C12A H12A 120.8 ?
C14A C13A C12A 120.6(3) ?
C14A C13A H13A 119.7 ?
C12A C13A H13A 119.7 ?
C13A C14A C15A 122.3(2) ?
C13A C14A H14A 118.9 ?
C15A C14A H14A 118.9 ?
C16A C15A C14A 116.9(2) ?
C16A C15A H15A 121.6 ?
C14A C15A H15A 121.6 ?
C15A C16A C11A 121.8(2) ?
C15A C16A N1A 129.3(2) ?
C11A C16A N1A 108.9(2) ?
O3A C17A H17A 109.5 ?
O3A C17A H17B 109.5 ?
H17A C17A H17B 109.5 ?
O3A C17A H17C 109.5 ?
H17A C17A H17C 109.5 ?
H17B C17A H17C 109.5 ?
O4A C18A H18A 109.5 ?
O4A C18A H18B 109.5 ?
O4A C18A H18C 109.5 ?
O4A C18E H18D 109.5 ?
O4A C18E H18E 109.5 ?
H18D C18E H18E 109.5 ?
O4A C18E H18F 109.5 ?
H18D C18E H18F 109.5 ?
H18E C18E H18F 109.5 ?
O5A C19A H19A 109.5 ?
O5A C19A H19B 109.5 ?
H19A C19A H19B 109.5 ?
O5A C19A H19C 109.5 ?
H19A C19A H19C 109.5 ?
H19B C19A H19C 109.5 ?
C4B O3B C17B 117.5(2) ?
C5B O4B C18B 116.5(2) ?
C6B O5B C19B 116.2(2) ?
C1B N1B C9B 123.2(2) y
C1B N1B C16B 127.2(2) y
C9B N1B C16B 109.6(2) y
O2B C1B N1B 121.3(2) ?
O2B C1B C2B 123.6(2) ?
N1B C1B C2B 115.1(2) ?
C3B C2B C7B 121.0(2) ?
C3B C2B C1B 118.2(2) ?
C7B C2B C1B 120.8(2) ?
C4B C3B C2B 120.7(2) ?
C4B C3B H3B 119.7 ?
C2B C3B H3B 119.7 ?
O3B C4B C3B 125.7(2) ?
O3B C4B C5B 114.5(2) ?
C3B C4B C5B 119.8(2) ?
O4B C5B C6B 122.5(2) ?
O4B C5B C4B 117.9(2) ?
C6B C5B C4B 119.6(2) ?
O5B C6B C5B 121.8(2) ?
O5B C6B C7B 117.1(2) ?
C5B C6B C7B 121.1(2) ?
C6B C7B C2B 117.9(2) ?
C6B C7B C8B 122.7(2) ?
C2B C7B C8B 119.4(2) ?
C9B C8B C7B 119.9(2) ?
C9B C8B H8B 120.0 ?
C7B C8B H8B 120.0 ?
C8B C9B N1B 121.6(2) ?
C8B C9B C10B 131.4(2) y
N1B C9B C10B 107.0(2) ?
O1B C10B C11B 128.7(3) ?
O1B C10B C9B 125.9(2) ?
C11B C10B C9B 105.4(2) ?
C12B C11B C16B 120.8(3) ?
C12B C11B C10B 130.7(3) ?
C16B C11B C10B 108.5(2) ?
C13B C12B C11B 118.7(3) ?
C13B C12B H12B 120.6 ?
C11B C12B H12B 120.6 ?
C12B C13B C14B 120.1(3) ?
C12B C13B H13B 119.9 ?
C14B C13B H13B 119.9 ?
C13B C14B C15B 122.5(3) ?
C13B C14B H14B 118.7 ?
C15B C14B H14B 118.7 ?
C14B C15B C16B 117.1(3) ?
C14B C15B H15B 121.5 ?
C16B C15B H15B 121.5 ?
C15B C16B C11B 120.7(3) ?
C15B C16B N1B 129.9(3) ?
C11B C16B N1B 109.4(2) ?
O3B C17B H17D 109.5 ?
O3B C17B H17E 109.5 ?
H17D C17B H17E 109.5 ?
O3B C17B H17F 109.5 ?
H17D C17B H17F 109.5 ?
H17E C17B H17F 109.5 ?
O4B C18B H18G 109.5 ?
O4B C18B H18H 109.5 ?
H18G C18B H18H 109.5 ?
O4B C18B H18I 109.5 ?
H18G C18B H18I 109.5 ?
H18H C18B H18I 109.5 ?
O5B C19B H19D 109.5 ?
O5B C19B H19E 109.5 ?
H19D C19B H19E 109.5 ?
O5B C19B H19F 109.5 ?
H19D C19B H19F 109.5 ?
H19E C19B H19F 109.5 ?
C4C O3C C17C 117.6(2) ?
C5C O4C C18C 115.2(2) ?
C6C O5C C19C 119.1(2) ?
C1C N1C C9C 123.5(2) y
C1C N1C C16C 127.0(2) y
C9C N1C C16C 109.6(2) y
O2C C1C N1C 121.7(2) ?
O2C C1C C2C 123.4(2) ?
N1C C1C C2C 114.9(2) ?
C3C C2C C7C 121.4(2) ?
C3C C2C C1C 117.4(2) ?
C7C C2C C1C 121.2(2) ?
C4C C3C C2C 120.2(2) ?
C4C C3C H3C 119.9 ?
C2C C3C H3C 119.9 ?
O3C C4C C3C 124.7(3) ?
O3C C4C C5C 115.4(2) ?
C3C C4C C5C 119.9(2) ?
O4C C5C C6C 121.2(2) ?
O4C C5C C4C 118.6(3) ?
C6C C5C C4C 120.1(2) ?
O5C C6C C5C 123.0(2) ?
O5C C6C C7C 116.6(2) ?
C5C C6C C7C 120.3(2) ?
C2C C7C C6C 118.1(2) ?
C2C C7C C8C 118.8(2) ?
C6C C7C C8C 123.1(2) ?
C9C C8C C7C 120.2(2) ?
C9C C8C H8C 119.9 ?
C7C C8C H8C 119.9 ?
C8C C9C N1C 121.2(2) ?
C8C C9C C10C 131.2(2) y
N1C C9C C10C 107.6(2) ?
O1C C10C C11C 129.6(3) ?
O1C C10C C9C 125.7(3) ?
C11C C10C C9C 104.7(2) ?
C16C C11C C12C 120.2(2) ?
C16C C11C C10C 109.2(2) ?
C12C C11C C10C 130.5(3) ?
C13C C12C C11C 118.4(3) ?
C13C C12C H12C 120.8 ?
C11C C12C H12C 120.8 ?
C14C C13C C12C 120.3(3) ?
C14C C13C H13C 119.8 ?
C12C C13C H13C 119.8 ?
C13C C14C C15C 122.4(3) ?
C13C C14C H14C 118.8 ?
C15C C14C H14C 118.8 ?
C16C C15C C14C 116.9(3) ?
C16C C15C H15C 121.5 ?
C14C C15C H15C 121.5 ?
C15C C16C C11C 121.8(2) ?
C15C C16C N1C 129.4(2) ?
C11C C16C N1C 108.9(2) ?
O3C C17C H17G 109.5 ?
O3C C17C H17H 109.5 ?
H17G C17C H17H 109.5 ?
O3C C17C H17I 109.5 ?
H17G C17C H17I 109.5 ?
H17H C17C H17I 109.5 ?
O4C C18C H18J 109.5 ?
O4C C18C H18K 109.5 ?
H18J C18C H18K 109.5 ?
O4C C18C H18L 109.5 ?
H18J C18C H18L 109.5 ?
H18K C18C H18L 109.5 ?
O5C C19C H19G 109.5 ?
O5C C19C H19H 109.5 ?
H19G C19C H19H 109.5 ?
O5C C19C H19I 109.5 ?
H19G C19C H19I 109.5 ?
H19H C19C H19I 109.5 ?
C4D O3D C17D 116.3(2) ?
C5D O4D C18D 115.8(2) ?
C6D O5D C19D 116.8(2) ?
C1D N1D C9D 123.3(2) y
C1D N1D C16D 126.8(2) y
C9D N1D C16D 109.9(2) y
O2D C1D N1D 121.5(2) ?
O2D C1D C2D 124.4(2) ?
N1D C1D C2D 114.2(2) ?
C3D C2D C7D 121.6(2) ?
C3D C2D C1D 116.8(2) ?
C7D C2D C1D 121.6(2) ?
C4D C3D C2D 119.9(2) ?
C4D C3D H3D 120.0 ?
C2D C3D H3D 120.0 ?
O3D C4D C3D 124.9(2) ?
O3D C4D C5D 115.2(2) ?
C3D C4D C5D 119.9(2) ?
O4D C5D C6D 121.2(2) ?
O4D C5D C4D 118.5(2) ?
C6D C5D C4D 120.3(2) ?
O5D C6D C5D 122.3(2) ?
O5D C6D C7D 117.3(2) ?
C5D C6D C7D 120.4(2) ?
C2D C7D C6D 117.8(2) ?
C2D C7D C8D 119.4(2) ?
C6D C7D C8D 122.8(2) ?
C9D C8D C7D 119.2(2) ?
C9D C8D H8D 120.4 ?
C7D C8D H8D 120.4 ?
C8D C9D N1D 122.3(2) ?
C8D C9D C10D 130.8(2) y
N1D C9D C10D 106.9(2) ?
O1D C10D C11D 128.2(3) ?
O1D C10D C9D 126.2(3) ?
C11D C10D C9D 105.6(2) ?
C12D C11D C16D 120.2(3) ?
C12D C11D C10D 131.9(3) ?
C16D C11D C10D 107.9(2) ?
C13D C12D C11D 118.6(3) ?
C13D C12D H12D 120.7 ?
C11D C12D H12D 120.7 ?
C14D C13D C12D 120.6(3) ?
C14D C13D H13D 119.7 ?
C12D C13D H13D 119.7 ?
C13D C14D C15D 122.1(3) ?
C13D C14D H14D 118.9 ?
C15D C14D H14D 118.9 ?
C16D C15D C14D 117.0(3) ?
C16D C15D H15D 121.5 ?
C14D C15D H15D 121.5 ?
C15D C16D C11D 121.5(2) ?
C15D C16D N1D 128.8(2) ?
C11D C16D N1D 109.7(2) ?
O3D C17D H17J 109.5 ?
O3D C17D H17K 109.5 ?
H17J C17D H17K 109.5 ?
O3D C17D H17L 109.5 ?
H17J C17D H17L 109.5 ?
H17K C17D H17L 109.5 ?
O4D C18D H18M 109.5 ?
O4D C18D H18N 109.5 ?
H18M C18D H18N 109.5 ?
O4D C18D H18O 109.5 ?
H18M C18D H18O 109.5 ?
H18N C18D H18O 109.5 ?
O5D C19D H19J 109.5 ?
O5D C19D H19K 109.5 ?
H19J C19D H19K 109.5 ?
O5D C19D H19L 109.5 ?
H19J C19D H19L 109.5 ?
H19K C19D H19L 109.5 ?
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
O1A C10A . 1.221(3) y
O2A C1A . 1.220(3) y
O3A C4A . 1.360(3) ?
O3A C17A . 1.427(3) ?
O4A C5A . 1.369(3) ?
O4A C18E . 1.386(17) ?
O4A C18A . 1.447(12) ?
O5A C6A . 1.372(3) ?
O5A C19A . 1.431(3) ?
N1A C1A . 1.381(3) y
N1A C9A . 1.407(3) y
N1A C16A . 1.425(3) y
C1A C2A . 1.476(3) ?
C2A C3A . 1.392(3) ?
C2A C7A . 1.405(3) ?
C3A C4A . 1.375(3) ?
C3A H3A . 0.9300 ?
C4A C5A . 1.418(4) ?
C5A C6A . 1.379(4) ?
C6A C7A . 1.415(3) ?
C7A C8A . 1.420(3) ?
C8A C9A . 1.350(3) y
C8A H8A . 0.9300 ?
C9A C10A . 1.475(3) ?
C10A C11A . 1.472(3) ?
C11A C12A . 1.391(4) ?
C11A C16A . 1.391(3) ?
C12A C13A . 1.377(4) ?
C12A H12A . 0.9300 ?
C13A C14A . 1.376(4) ?
C13A H13A . 0.9300 ?
C14A C15A . 1.382(4) ?
C14A H14A . 0.9300 ?
C15A C16A . 1.379(3) ?
C15A H15A . 0.9300 ?
C17A H17A . 0.9600 ?
C17A H17B . 0.9600 ?
C17A H17C . 0.9600 ?
C18A H18A . 0.9600 ?
C18A H18B . 0.9600 ?
C18A H18C . 0.9600 ?
C18E H18D . 0.9600 ?
C18E H18E . 0.9600 ?
C18E H18F . 0.9600 ?
C19A H19A . 0.9600 ?
C19A H19B . 0.9600 ?
C19A H19C . 0.9600 ?
O1B C10B . 1.220(3) y
O2B C1B . 1.229(3) y
O3B C4B . 1.357(3) ?
O3B C17B . 1.423(3) ?
O4B C5B . 1.370(3) ?
O4B C18B . 1.425(3) ?
O5B C6B . 1.378(3) ?
O5B C19B . 1.434(3) ?
N1B C1B . 1.385(3) y
N1B C9B . 1.412(3) y
N1B C16B . 1.414(3) y
C1B C2B . 1.475(3) ?
C2B C3B . 1.381(3) ?
C2B C7B . 1.415(3) ?
C3B C4B . 1.376(3) ?
C3B H3B . 0.9300 ?
C4B C5B . 1.419(3) ?
C5B C6B . 1.382(4) ?
C6B C7B . 1.411(3) ?
C7B C8B . 1.425(4) ?
C8B C9B . 1.337(3) y
C8B H8B . 0.9300 ?
C9B C10B . 1.488(4) ?
C10B C11B . 1.470(4) ?
C11B C12B . 1.387(4) ?
C11B C16B . 1.394(4) ?
C12B C13B . 1.370(4) ?
C12B H12B . 0.9300 ?
C13B C14B . 1.380(5) ?
C13B H13B . 0.9300 ?
C14B C15B . 1.384(4) ?
C14B H14B . 0.9300 ?
C15B C16B . 1.387(3) ?
C15B H15B . 0.9300 ?
C17B H17D . 0.9600 ?
C17B H17E . 0.9600 ?
C17B H17F . 0.9600 ?
C18B H18G . 0.9600 ?
C18B H18H . 0.9600 ?
C18B H18I . 0.9600 ?
C19B H19D . 0.9600 ?
C19B H19E . 0.9600 ?
C19B H19F . 0.9600 ?
O1C C10C . 1.215(3) y
O2C C1C . 1.225(3) y
O3C C4C . 1.357(3) ?
O3C C17C . 1.433(3) ?
O4C C5C . 1.370(3) ?
O4C C18C . 1.419(4) ?
O5C C6C . 1.361(3) ?
O5C C19C . 1.416(4) ?
N1C C1C . 1.378(3) y
N1C C9C . 1.407(3) y
N1C C16C . 1.422(3) y
C1C C2C . 1.473(3) ?
C2C C3C . 1.386(3) ?
C2C C7C . 1.406(3) ?
C3C C4C . 1.374(4) ?
C3C H3C . 0.9300 ?
C4C C5C . 1.414(4) ?
C5C C6C . 1.387(4) ?
C6C C7C . 1.415(3) ?
C7C C8C . 1.432(4) ?
C8C C9C . 1.332(3) y
C8C H8C . 0.9300 ?
C9C C10C . 1.488(4) ?
C10C C11C . 1.472(4) ?
C11C C16C . 1.391(3) ?
C11C C12C . 1.392(4) ?
C12C C13C . 1.381(4) ?
C12C H12C . 0.9300 ?
C13C C14C . 1.379(4) ?
C13C H13C . 0.9300 ?
C14C C15C . 1.384(4) ?
C14C H14C . 0.9300 ?
C15C C16C . 1.379(3) ?
C15C H15C . 0.9300 ?
C17C H17G . 0.9600 ?
C17C H17H . 0.9600 ?
C17C H17I . 0.9600 ?
C18C H18J . 0.9600 ?
C18C H18K . 0.9600 ?
C18C H18L . 0.9600 ?
C19C H19G . 0.9600 ?
C19C H19H . 0.9600 ?
C19C H19I . 0.9600 ?
O1D C10D . 1.221(3) y
O2D C1D . 1.220(3) y
O3D C4D . 1.354(3) ?
O3D C17D . 1.429(3) ?
O4D C5D . 1.372(3) ?
O4D C18D . 1.392(3) ?
O5D C6D . 1.374(3) ?
O5D C19D . 1.440(3) ?
N1D C1D . 1.395(3) y
N1D C9D . 1.403(3) y
N1D C16D . 1.422(3) y
C1D C2D . 1.473(3) ?
C2D C3D . 1.389(3) ?
C2D C7D . 1.407(3) ?
C3D C4D . 1.370(3) ?
C3D H3D . 0.9300 ?
C4D C5D . 1.417(3) ?
C5D C6D . 1.381(4) ?
C6D C7D . 1.415(3) ?
C7D C8D . 1.432(3) ?
C8D C9D . 1.335(3) y
C8D H8D . 0.9300 ?
C9D C10D . 1.489(4) ?
C10D C11D . 1.483(4) ?
C11D C12D . 1.383(4) ?
C11D C16D . 1.388(4) ?
C12D C13D . 1.380(4) ?
C12D H12D . 0.9300 ?
C13D C14D . 1.364(4) ?
C13D H13D . 0.9300 ?
C14D C15D . 1.389(4) ?
C14D H14D . 0.9300 ?
C15D C16D . 1.381(4) ?
C15D H15D . 0.9300 ?
C17D H17J . 0.9600 ?
C17D H17K . 0.9600 ?
C17D H17L . 0.9600 ?
C18D H18M . 0.9600 ?
C18D H18N . 0.9600 ?
C18D H18O . 0.9600 ?
C19D H19J . 0.9600 ?
C19D H19K . 0.9600 ?
C19D H19L . 0.9600 ?
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
C15A H15A O2A . 0.93 2.39 2.926(3) 116
C15B H15B O2B . 0.93 2.41 2.939(4) 116
C15C H15C O2C . 0.93 2.40 2.929(3) 116
C15D H15D O2D . 0.93 2.38 2.920(4) 117
C18A H18C O5A . 0.96 2.49 3.053(17) 117
C18B H18I O5B . 0.96 2.50 3.109(4) 121
C19A H19C O4A . 0.96 2.55 3.096(4) 117
C19B H19F O4B . 0.96 2.38 3.026(4) 124
C19C H19G O4C . 0.96 2.50 2.919(5) 106
C19D H19J O4D . 0.96 2.34 2.981(4) 123
C18D H18N O5A . 0.96 2.54 3.439(4) 156
C18D H18O O1C . 0.96 2.60 3.372(4) 138
C19D H19K O1A . 0.96 2.57 3.502(4) 164
C12A H12A O1C 4_566 0.93 2.56 3.345(3) 142
C14B H14B O2C 2_655 0.93 2.35 3.254(4) 162
C14D H14D O2A 1_655 0.93 2.53 3.201(4) 129
C17C H17H O3A 4_666 0.96 2.56 3.451(4) 154
C17D H17K O3B 3_565 0.96 2.51 3.298(4) 140
C18A H18A O1B 2_545 0.96 2.32 3.278(16) 173
C18B H18G O1A 2_555 0.96 2.38 3.264(4) 153
C18B H18H O5C 2_555 0.96 2.50 3.420(4) 160
C19A H19A O2B 1_545 0.96 2.42 3.373(4) 175
C19B H19D O2A 1_565 0.96 2.33 3.240(4) 158
C19C H19I O2D 2_655 0.96 2.33 3.252(5) 162
C19D H19L O2C 2_645 0.96 2.38 3.312(4) 164
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_publ_flag
C9A N1A C1A O2A -179.4(2) ?
C16A N1A C1A O2A 1.8(4) ?
C9A N1A C1A C2A 2.5(3) ?
C16A N1A C1A C2A -176.3(2) ?
O2A C1A C2A C3A -1.8(4) ?
N1A C1A C2A C3A 176.3(2) ?
O2A C1A C2A C7A 180.0(2) ?
N1A C1A C2A C7A -1.9(3) ?
C7A C2A C3A C4A 1.2(4) ?
C1A C2A C3A C4A -177.0(2) ?
C17A O3A C4A C3A -4.5(4) y
C17A O3A C4A C5A 175.5(2) ?
C2A C3A C4A O3A 179.0(2) ?
C2A C3A C4A C5A -1.0(4) ?
C18E O4A C5A C6A -105(2) y
C18A O4A C5A C6A -70.4(10) y
C18E O4A C5A C4A 79(2) ?
C18A O4A C5A C4A 114.1(10) ?
O3A C4A C5A O4A -4.6(3) ?
C3A C4A C5A O4A 175.5(2) ?
O3A C4A C5A C6A 179.8(2) ?
C3A C4A C5A C6A -0.2(4) ?
C19A O5A C6A C5A -73.6(3) y
C19A O5A C6A C7A 108.2(3) ?
O4A C5A C6A O5A 7.6(4) ?
C4A C5A C6A O5A -176.9(2) ?
O4A C5A C6A C7A -174.3(2) ?
C4A C5A C6A C7A 1.2(4) ?
C3A C2A C7A C6A -0.2(3) ?
C1A C2A C7A C6A 178.0(2) ?
C3A C2A C7A C8A -178.1(2) ?
C1A C2A C7A C8A 0.1(3) ?
O5A C6A C7A C2A 177.2(2) ?
C5A C6A C7A C2A -1.0(3) ?
O5A C6A C7A C8A -5.0(3) ?
C5A C6A C7A C8A 176.8(2) ?
C2A C7A C8A C9A 1.4(4) ?
C6A C7A C8A C9A -176.4(2) ?
C7A C8A C9A N1A -0.9(4) ?
C7A C8A C9A C10A 177.5(2) ?
C1A N1A C9A C8A -1.1(4) ?
C16A N1A C9A C8A 177.8(2) ?
C1A N1A C9A C10A -179.8(2) ?
C16A N1A C9A C10A -0.9(2) ?
C8A C9A C10A O1A 0.7(5) ?
N1A C9A C10A O1A 179.2(2) ?
C8A C9A C10A C11A -177.7(3) ?
N1A C9A C10A C11A 0.9(3) ?
O1A C10A C11A C12A -0.9(5) ?
C9A C10A C11A C12A 177.4(3) ?
O1A C10A C11A C16A -178.9(3) ?
C9A C10A C11A C16A -0.5(3) ?
C16A C11A C12A C13A 0.4(4) ?
C10A C11A C12A C13A -177.4(3) ?
C11A C12A C13A C14A -0.4(4) ?
C12A C13A C14A C15A -0.2(5) ?
C13A C14A C15A C16A 0.8(4) ?
C14A C15A C16A C11A -0.8(4) ?
C14A C15A C16A N1A 177.3(2) ?
C12A C11A C16A C15A 0.3(4) ?
C10A C11A C16A C15A 178.5(2) ?
C12A C11A C16A N1A -178.2(2) ?
C10A C11A C16A N1A 0.0(3) ?
C1A N1A C16A C15A 1.2(4) ?
C9A N1A C16A C15A -177.8(2) ?
C1A N1A C16A C11A 179.5(2) ?
C9A N1A C16A C11A 0.5(3) ?
C9B N1B C1B O2B 179.6(2) ?
C16B N1B C1B O2B -0.3(4) ?
C9B N1B C1B C2B 0.8(3) ?
C16B N1B C1B C2B -179.2(2) ?
O2B C1B C2B C3B 0.2(4) ?
N1B C1B C2B C3B 179.0(2) ?
O2B C1B C2B C7B -179.0(2) ?
N1B C1B C2B C7B -0.2(3) ?
C7B C2B C3B C4B 0.2(4) ?
C1B C2B C3B C4B -178.9(2) ?
C17B O3B C4B C3B -2.5(4) y
C17B O3B C4B C5B 177.7(2) ?
C2B C3B C4B O3B -179.8(2) ?
C2B C3B C4B C5B 0.0(4) ?
C18B O4B C5B C6B -69.3(3) y
C18B O4B C5B C4B 113.0(3) ?
O3B C4B C5B O4B -2.2(3) ?
C3B C4B C5B O4B 178.0(2) ?
O3B C4B C5B C6B -179.9(2) ?
C3B C4B C5B C6B 0.3(4) ?
C19B O5B C6B C5B -64.1(3) y
C19B O5B C6B C7B 118.7(3) ?
O4B C5B C6B O5B 4.5(4) ?
C4B C5B C6B O5B -177.8(2) ?
O4B C5B C6B C7B -178.4(2) ?
C4B C5B C6B C7B -0.7(4) ?
O5B C6B C7B C2B 178.1(2) ?
C5B C6B C7B C2B 0.9(4) ?
O5B C6B C7B C8B -2.8(3) ?
C5B C6B C7B C8B -180.0(2) ?
C3B C2B C7B C6B -0.7(3) ?
C1B C2B C7B C6B 178.5(2) ?
C3B C2B C7B C8B -179.8(2) ?
C1B C2B C7B C8B -0.7(3) ?
C6B C7B C8B C9B -178.2(2) ?
C2B C7B C8B C9B 0.9(4) ?
C7B C8B C9B N1B -0.4(4) ?
C7B C8B C9B C10B 178.9(2) ?
C1B N1B C9B C8B -0.5(4) ?
C16B N1B C9B C8B 179.5(2) ?
C1B N1B C9B C10B -179.9(2) ?
C16B N1B C9B C10B 0.0(3) ?
C8B C9B C10B O1B 1.4(5) ?
N1B C9B C10B O1B -179.2(3) ?
C8B C9B C10B C11B -178.6(3) ?
N1B C9B C10B C11B 0.7(3) ?
O1B C10B C11B C12B -1.0(5) ?
C9B C10B C11B C12B 179.0(3) ?
O1B C10B C11B C16B 178.7(3) ?
C9B C10B C11B C16B -1.3(3) ?
C16B C11B C12B C13B -1.2(5) ?
C10B C11B C12B C13B 178.5(3) ?
C11B C12B C13B C14B 0.8(5) ?
C12B C13B C14B C15B 0.5(5) ?
C13B C14B C15B C16B -1.3(5) ?
C14B C15B C16B C11B 0.9(4) ?
C14B C15B C16B N1B 180.0(3) ?
C12B C11B C16B C15B 0.4(4) ?
C10B C11B C16B C15B -179.4(2) ?
C12B C11B C16B N1B -178.9(3) ?
C10B C11B C16B N1B 1.3(3) ?
C1B N1B C16B C15B -0.1(4) ?
C9B N1B C16B C15B 179.9(3) ?
C1B N1B C16B C11B 179.1(2) ?
C9B N1B C16B C11B -0.9(3) ?
C9C N1C C1C O2C -175.8(2) ?
C16C N1C C1C O2C 2.4(4) ?
C9C N1C C1C C2C 4.2(3) ?
C16C N1C C1C C2C -177.6(2) ?
O2C C1C C2C C3C -1.2(4) ?
N1C C1C C2C C3C 178.8(2) ?
O2C C1C C2C C7C 178.2(2) ?
N1C C1C C2C C7C -1.8(3) ?
C7C C2C C3C C4C 0.3(4) ?
C1C C2C C3C C4C 179.6(2) ?
C17C O3C C4C C3C 2.9(4) y
C17C O3C C4C C5C -177.7(2) ?
C2C C3C C4C O3C -179.7(2) ?
C2C C3C C4C C5C 0.9(4) ?
C18C O4C C5C C6C 88.5(4) y
C18C O4C C5C C4C -94.0(3) ?
O3C C4C C5C O4C 1.7(4) ?
C3C C4C C5C O4C -178.8(2) ?
O3C C4C C5C C6C 179.2(2) ?
C3C C4C C5C C6C -1.3(4) ?
C19C O5C C6C C5C 55.0(4) y
C19C O5C C6C C7C -129.0(3) ?
O4C C5C C6C O5C -6.3(4) ?
C4C C5C C6C O5C 176.3(2) ?
O4C C5C C6C C7C 177.9(2) ?
C4C C5C C6C C7C 0.5(4) ?
C3C C2C C7C C6C -1.1(4) ?
C1C C2C C7C C6C 179.6(2) ?
C3C C2C C7C C8C 178.2(2) ?
C1C C2C C7C C8C -1.1(3) ?
O5C C6C C7C C2C -175.4(2) ?
C5C C6C C7C C2C 0.7(4) ?
O5C C6C C7C C8C 5.3(4) ?
C5C C6C C7C C8C -178.6(2) ?
C2C C7C C8C C9C 1.9(4) ?
C6C C7C C8C C9C -178.8(2) ?
C7C C8C C9C N1C 0.3(4) ?
C7C C8C C9C C10C -179.4(2) ?
C1C N1C C9C C8C -3.6(4) ?
C16C N1C C9C C8C 177.9(2) ?
C1C N1C C9C C10C 176.1(2) ?
C16C N1C C9C C10C -2.3(3) ?
C8C C9C C10C O1C 2.0(5) ?
N1C C9C C10C O1C -177.7(3) ?
C8C C9C C10C C11C -178.4(3) ?
N1C C9C C10C C11C 1.9(3) ?
O1C C10C C11C C16C 178.8(3) ?
C9C C10C C11C C16C -0.7(3) ?
O1C C10C C11C C12C -1.9(5) ?
C9C C10C C11C C12C 178.6(3) ?
C16C C11C C12C C13C -0.4(4) ?
C10C C11C C12C C13C -179.6(3) ?
C11C C12C C13C C14C 0.7(4) ?
C12C C13C C14C C15C -0.4(5) ?
C13C C14C C15C C16C -0.1(4) ?
C14C C15C C16C C11C 0.4(4) ?
C14C C15C C16C N1C -179.7(2) ?
C12C C11C C16C C15C -0.1(4) ?
C10C C11C C16C C15C 179.3(2) ?
C12C C11C C16C N1C 179.9(2) ?
C10C C11C C16C N1C -0.7(3) ?
C1C N1C C16C C15C 3.6(4) ?
C9C N1C C16C C15C -178.0(3) ?
C1C N1C C16C C11C -176.5(2) ?
C9C N1C C16C C11C 1.9(3) ?
C9D N1D C1D O2D -179.4(2) ?
C16D N1D C1D O2D -1.2(4) ?
C9D N1D C1D C2D 0.7(3) ?
C16D N1D C1D C2D 179.0(2) ?
O2D C1D C2D C3D 3.4(4) ?
N1D C1D C2D C3D -176.8(2) ?
O2D C1D C2D C7D -177.8(2) ?
N1D C1D C2D C7D 2.1(3) ?
C7D C2D C3D C4D 1.2(4) ?
C1D C2D C3D C4D -179.9(2) ?
C17D O3D C4D C3D 11.0(4) y
C17D O3D C4D C5D -168.9(2) ?
C2D C3D C4D O3D -178.3(2) ?
C2D C3D C4D C5D 1.5(4) ?
C18D O4D C5D C6D 86.3(3) y
C18D O4D C5D C4D -97.3(3) ?
O3D C4D C5D O4D 0.6(3) ?
C3D C4D C5D O4D -179.3(2) ?
O3D C4D C5D C6D 177.0(2) ?
C3D C4D C5D C6D -2.9(4) ?
C19D O5D C6D C5D 62.0(3) y
C19D O5D C6D C7D -120.9(2) ?
O4D C5D C6D O5D -5.3(4) ?
C4D C5D C6D O5D 178.4(2) ?
O4D C5D C6D C7D 177.7(2) ?
C4D C5D C6D C7D 1.4(4) ?
C3D C2D C7D C6D -2.6(3) ?
C1D C2D C7D C6D 178.6(2) ?
C3D C2D C7D C8D 175.9(2) ?
C1D C2D C7D C8D -3.0(3) ?
O5D C6D C7D C2D -175.9(2) ?
C5D C6D C7D C2D 1.3(3) ?
O5D C6D C7D C8D 5.7(3) ?
C5D C6D C7D C8D -177.1(2) ?
C2D C7D C8D C9D 0.9(4) ?
C6D C7D C8D C9D 179.3(2) ?
C7D C8D C9D N1D 2.0(4) ?
C7D C8D C9D C10D -177.4(2) ?
C1D N1D C9D C8D -2.9(4) ?
C16D N1D C9D C8D 178.6(2) ?
C1D N1D C9D C10D 176.6(2) ?
C16D N1D C9D C10D -1.9(3) ?
C8D C9D C10D O1D 2.0(5) ?
N1D C9D C10D O1D -177.4(3) ?
C8D C9D C10D C11D -179.3(3) ?
N1D C9D C10D C11D 1.3(3) ?
O1D C10D C11D C12D -1.7(6) ?
C9D C10D C11D C12D 179.6(3) ?
O1D C10D C11D C16D 178.5(3) ?
C9D C10D C11D C16D -0.2(3) ?
C16D C11D C12D C13D 1.6(5) ?
C10D C11D C12D C13D -178.1(3) ?
C11D C12D C13D C14D -0.7(5) ?
C12D C13D C14D C15D -0.3(5) ?
C13D C14D C15D C16D 0.3(5) ?
C14D C15D C16D C11D 0.7(4) ?
C14D C15D C16D N1D 179.6(3) ?
C12D C11D C16D C15D -1.7(4) ?
C10D C11D C16D C15D 178.1(3) ?
C12D C11D C16D N1D 179.2(3) ?
C10D C11D C16D N1D -1.0(3) ?
C1D N1D C16D C15D 4.4(4) ?
C9D N1D C16D C15D -177.2(3) ?
C1D N1D C16D C11D -176.6(2) ?
C9D N1D C16D C11D 1.8(3) ?
