#------------------------------------------------------------------------------
#$Date: 2021-02-05 00:55:44 +0200 (Fri, 05 Feb 2021) $
#$Revision: 261589 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/15/7241593.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_7241593
loop_
_publ_author_name
'Craddock, Drew E.'
'Parks, McKenzie J.'
'Taylor, Lauren A.'
'Wagner, Benjamin L.'
'Ruf, Michael'
'Wheeler, Kraig A.'
_publ_section_title
;
 Increasing the structural boundary of quasiracemate formation:
 4-substituted naphthylamides
;
_journal_issue                   1
_journal_name_full               CrystEngComm
_journal_page_first              210
_journal_page_last               215
_journal_paper_doi               10.1039/D0CE01331E
_journal_volume                  23
_journal_year                    2021
_chemical_absolute_configuration rmad
_chemical_formula_moiety         'C19 H16 N2 O3, C19 H17 N O'
_chemical_formula_sum            'C38 H33 N3 O4'
_chemical_formula_weight         595.67
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-08-28 deposited with the CCDC.	2020-11-17 downloaded from the CCDC.
;
_cell_angle_alpha                101.103(1)
_cell_angle_beta                 92.295(1)
_cell_angle_gamma                106.830(1)
_cell_formula_units_Z            2
_cell_length_a                   9.8313(3)
_cell_length_b                   10.2660(3)
_cell_length_c                   15.7098(5)
_cell_measurement_reflns_used    9837
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      68.34
_cell_measurement_theta_min      4.61
_cell_volume                     1481.47(8)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2017)'
_computing_data_collection       'APEX3 v2018.7-2 (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2017)'
_computing_molecular_graphics    'XSEED (Barbour, 2001)'
_computing_publication_material  'XSEED (Barbour, 2001)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 7.9
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0392
_diffrn_reflns_av_unetI/netI     0.0355
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            36284
_diffrn_reflns_point_group_measured_fraction_full 0.967
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.399
_diffrn_reflns_theta_min         2.881
_diffrn_source                   'Microsource IuS Incoatec 3.0'
_exptl_absorpt_coefficient_mu    0.698
_exptl_absorpt_correction_T_max  0.7548
_exptl_absorpt_correction_T_min  0.5244
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker AXS)
Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.335
_exptl_crystal_description       'transparent needle'
_exptl_crystal_F_000             628
_exptl_crystal_size_max          0.106
_exptl_crystal_size_mid          0.028
_exptl_crystal_size_min          0.022
_refine_diff_density_max         0.485
_refine_diff_density_min         -0.235
_refine_diff_density_rms         0.047
_refine_ls_abs_structure_details
;
 Flack x determined using 4029 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.03(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     948
_refine_ls_number_reflns         10507
_refine_ls_number_restraints     191
_refine_ls_restrained_S_all      1.129
_refine_ls_R_factor_all          0.0530
_refine_ls_R_factor_gt           0.0471
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0787P)²+0.3857P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1343
_refine_ls_wR_factor_ref         0.1403
_reflns_Friedel_coverage         0.962
_reflns_Friedel_fraction_full    0.950
_reflns_Friedel_fraction_max     0.945
_reflns_number_gt                9142
_reflns_number_total             10507
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ce01331e2.cif
_cod_data_source_block           wheeler106
_cod_depositor_comments
'Adding full bibliography for 7241590--7241596.cif.'
_cod_database_code               7241593
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1A O 1.1592(3) 0.6697(3) 0.31392(18) 0.0259(6) Uani 1 1 d . . . . .
O2A O 0.5494(3) 0.4080(3) 0.50823(17) 0.0394(6) Uani 1 1 d . . . . .
O3A O 0.5495(3) 0.2003(3) 0.4499(2) 0.0509(8) Uani 1 1 d . . . . .
N1A N 1.2084(3) 0.4644(3) 0.30247(19) 0.0185(6) Uani 1 1 d . . . . .
H1A H 1.180(5) 0.383(5) 0.314(3) 0.022 Uiso 1 1 d . U . . .
N2A N 0.6022(3) 0.3274(3) 0.46490(18) 0.0297(7) Uani 1 1 d . . . . .
C1A C 1.1265(4) 0.5474(3) 0.3235(2) 0.0183(8) Uani 1 1 d . . . . .
C2A C 0.9899(4) 0.4865(3) 0.3601(2) 0.0176(8) Uani 1 1 d . . . . .
C3A C 0.9374(4) 0.5747(4) 0.4200(2) 0.0233(8) Uani 1 1 d . . . . .
H3A H 0.989626 0.670786 0.436939 0.028 Uiso 1 1 calc R U . . .
C4A C 0.8113(4) 0.5248(4) 0.4549(2) 0.0254(9) Uani 1 1 d . . . . .
H4A H 0.776927 0.584718 0.496432 0.031 Uiso 1 1 calc R U . . .
C5A C 0.7357(4) 0.3844(4) 0.4276(3) 0.0251(9) Uani 1 1 d . . . . .
C6A C 0.7836(4) 0.2951(4) 0.3675(3) 0.0254(9) Uani 1 1 d . . . . .
H6A H 0.729306 0.199721 0.349658 0.030 Uiso 1 1 calc R U . . .
C7A C 0.9111(4) 0.3454(4) 0.3335(3) 0.0229(8) Uani 1 1 d . . . . .
H7A H 0.945153 0.284729 0.292255 0.027 Uiso 1 1 calc R U . . .
C8A C 1.3394(4) 0.5068(4) 0.2597(3) 0.0232(8) Uani 1 1 d . . . . .
H8A H 1.385741 0.609356 0.280562 0.028 Uiso 0.8091(13) 1 calc R U P A 1
H8AA H 1.386502 0.604596 0.292538 0.028 Uiso 0.1909(13) 1 calc R U P A 2
C9A C 1.4417(4) 0.4300(4) 0.2840(3) 0.0247(8) Uani 1 1 d . . . . .
H9A1 H 1.461854 0.449880 0.347532 0.037 Uiso 1 1 calc R U . . .
H9A2 H 1.531040 0.461175 0.257719 0.037 Uiso 1 1 calc R U . . .
H9A3 H 1.398077 0.329560 0.262239 0.037 Uiso 1 1 calc R U . . .
C10A C 1.2970(5) 0.4750(5) 0.1601(3) 0.0183(11) Uani 0.8091(13) 1 d D . P A 1
C11A C 1.3295(5) 0.5792(5) 0.1147(3) 0.0163(9) Uani 0.8091(13) 1 d D . P A 1
H11A H 1.383116 0.670784 0.144263 0.020 Uiso 0.8091(13) 1 calc R U P A 1
C12A C 1.2851(5) 0.5539(5) 0.0248(3) 0.0188(10) Uani 0.8091(13) 1 d D . P A 1
C13A C 1.3146(5) 0.6625(5) -0.0231(3) 0.0179(9) Uani 0.8091(13) 1 d D . P A 1
H13A H 1.365401 0.755421 0.005555 0.021 Uiso 0.8091(13) 1 calc R U P A 1
C14A C 1.2696(5) 0.6327(5) -0.1105(3) 0.0222(10) Uani 0.8091(13) 1 d D . P A 1
H14A H 1.290025 0.705672 -0.141596 0.027 Uiso 0.8091(13) 1 calc R U P A 1
C15A C 1.1943(7) 0.4972(11) -0.1546(4) 0.0213(12) Uani 0.8091(13) 1 d D . P A 1
H15A H 1.163697 0.478603 -0.215023 0.026 Uiso 0.8091(13) 1 calc R U P A 1
C16A C 1.1644(5) 0.3898(5) -0.1093(3) 0.0207(9) Uani 0.8091(13) 1 d D . P A 1
H16A H 1.113878 0.297586 -0.139396 0.025 Uiso 0.8091(13) 1 calc R U P A 1
C17A C 1.2079(4) 0.4160(4) -0.0198(3) 0.0153(9) Uani 0.8091(13) 1 d D . P A 1
C18A C 1.1793(4) 0.3079(4) 0.0278(3) 0.0173(9) Uani 0.8091(13) 1 d D . P A 1
H18A H 1.130430 0.214782 -0.001396 0.021 Uiso 0.8091(13) 1 calc R U P A 1
C19A C 1.2211(4) 0.3367(4) 0.1149(3) 0.0177(9) Uani 0.8091(13) 1 d D . P A 1
H19A H 1.199432 0.263572 0.145864 0.021 Uiso 0.8091(13) 1 calc R U P A 1
O1B O 1.1597(3) 1.1723(2) 0.32072(18) 0.0271(6) Uani 1 1 d . . . . .
O2B O 0.5497(3) 0.9042(3) 0.51065(18) 0.0411(7) Uani 1 1 d . . . . .
O3B O 0.5390(3) 0.6991(3) 0.4417(2) 0.0520(8) Uani 1 1 d . . . . .
N1B N 1.2058(3) 0.9655(3) 0.3015(2) 0.0189(6) Uani 1 1 d . . . . .
H1B H 1.177(5) 0.884(5) 0.312(3) 0.023 Uiso 1 1 d . U . . .
N2B N 0.5976(3) 0.8248(3) 0.46274(18) 0.0295(6) Uani 1 1 d . . . . .
C1B C 1.1254(4) 1.0483(3) 0.3257(2) 0.0179(7) Uani 1 1 d . . . . .
C2B C 0.9875(4) 0.9850(3) 0.3597(2) 0.0173(8) Uani 1 1 d . . . . .
C3B C 0.9399(4) 1.0701(4) 0.4248(2) 0.0234(8) Uani 1 1 d . . . . .
H3B H 0.996262 1.164165 0.445969 0.028 Uiso 1 1 calc R U . . .
C4B C 0.8132(4) 1.0198(4) 0.4585(2) 0.0228(8) Uani 1 1 d . . . . .
H4B H 0.781380 1.077960 0.502752 0.027 Uiso 1 1 calc R U . . .
C5B C 0.7330(4) 0.8827(4) 0.4267(2) 0.0223(8) Uani 1 1 d . . . . .
C6B C 0.7754(4) 0.7958(4) 0.3621(3) 0.0248(8) Uani 1 1 d . . . . .
H6B H 0.717513 0.702185 0.341205 0.030 Uiso 1 1 calc R U . . .
C7B C 0.9039(4) 0.8464(4) 0.3275(3) 0.0223(8) Uani 1 1 d . . . . .
H7B H 0.934364 0.787942 0.282730 0.027 Uiso 1 1 calc R U . . .
C8B C 1.3421(4) 1.0147(3) 0.2655(2) 0.0198(8) Uani 1 1 d . . . . .
H8B H 1.387388 1.113706 0.296752 0.024 Uiso 0.8091(13) 1 calc R U P A 1
H8BA H 1.387281 1.116990 0.288336 0.024 Uiso 0.1909(13) 1 calc R U P A 2
C9B C 1.4406(4) 0.9333(4) 0.2884(2) 0.0231(8) Uani 1 1 d . . . . .
H8B1 H 1.458683 0.949405 0.351948 0.035 Uiso 1 1 calc R U . . .
H8B2 H 1.531253 0.964404 0.263513 0.035 Uiso 1 1 calc R U . . .
H8B3 H 1.395205 0.833663 0.264522 0.035 Uiso 1 1 calc R U . . .
C10B C 1.3268(5) 1.0156(4) 0.1706(3) 0.0136(10) Uani 0.8091(13) 1 d D . P A 1
C11B C 1.2004(5) 0.9591(4) 0.1174(3) 0.0155(9) Uani 0.8091(13) 1 d D . P A 1
H11B H 1.116782 0.913961 0.141236 0.019 Uiso 0.8091(13) 1 calc R U P A 1
C12B C 1.1908(5) 0.9659(4) 0.0281(3) 0.0155(9) Uani 0.8091(13) 1 d D . P A 1
C13B C 1.0593(5) 0.9139(4) -0.0258(3) 0.0177(9) Uani 0.8091(13) 1 d D . P A 1
H13B H 0.974065 0.872496 -0.001961 0.021 Uiso 0.8091(13) 1 calc R U P A 1
C14B C 1.0535(5) 0.9226(5) -0.1120(3) 0.0218(10) Uani 0.8091(13) 1 d D . P A 1
H14B H 0.965075 0.884955 -0.147712 0.026 Uiso 0.8091(13) 1 calc R U P A 1
C15B C 1.1782(11) 0.9871(7) -0.1477(5) 0.0217(13) Uani 0.8091(13) 1 d D . P A 1
H15B H 1.173394 0.994933 -0.206957 0.026 Uiso 0.8091(13) 1 calc R U P A 1
C16B C 1.3082(5) 1.0393(4) -0.0962(3) 0.0197(9) Uani 0.8091(13) 1 d D . P A 1
H16B H 1.392264 1.081190 -0.120918 0.024 Uiso 0.8091(13) 1 calc R U P A 1
C17B C 1.3167(5) 1.0309(4) -0.0083(3) 0.0180(9) Uani 0.8091(13) 1 d D . P A 1
C18B C 1.4473(5) 1.0876(4) 0.0472(3) 0.0176(9) Uani 0.8091(13) 1 d D . P A 1
H18B H 1.532544 1.130491 0.023942 0.021 Uiso 0.8091(13) 1 calc R U P A 1
C19B C 1.4522(5) 1.0815(4) 0.1331(3) 0.0206(9) Uani 0.8091(13) 1 d D . P A 1
H19B H 1.540476 1.121666 0.168880 0.025 Uiso 0.8091(13) 1 calc R U P A 1
O1C O -0.1693(3) -0.1719(3) 0.6804(2) 0.0303(7) Uani 1 1 d . . . . .
N1C N -0.2117(3) 0.0360(3) 0.69606(19) 0.0179(6) Uani 1 1 d . . . . .
H1C H -0.181(4) 0.126(4) 0.690(3) 0.022 Uiso 1 1 d . U . . .
C1C C -0.1327(4) -0.0503(4) 0.6732(2) 0.0188(8) Uani 1 1 d . . . . .
C2C C 0.0069(4) 0.0103(4) 0.6387(2) 0.0219(8) Uani 1 1 d . . . . .
C3C C 0.0855(4) 0.1496(4) 0.6623(3) 0.0286(9) Uani 1 1 d . U . . .
H3C H 0.050950 0.213234 0.700893 0.034 Uiso 1 1 calc R U . . .
C4C C 0.2161(5) 0.1957(5) 0.6287(3) 0.0396(11) Uani 1 1 d . U . . .
H4C H 0.271287 0.291030 0.645231 0.048 Uiso 1 1 calc R U . . .
C5C C 0.2654(5) 0.1041(5) 0.5717(3) 0.0415(12) Uani 1 1 d . U . . .
H5C H 0.353438 0.137113 0.548304 0.050 Uiso 1 1 calc R U . . .
C6C C 0.1886(5) -0.0348(5) 0.5484(3) 0.0359(10) Uani 1 1 d . U . . .
H6C H 0.223268 -0.097793 0.509384 0.043 Uiso 1 1 calc R U . . .
C7C C 0.0602(4) -0.0815(4) 0.5824(3) 0.0279(9) Uani 1 1 d . U . . .
H7C H 0.007454 -0.177623 0.567164 0.033 Uiso 1 1 calc R U . . .
C8C C -0.3424(4) -0.0078(3) 0.7381(2) 0.0170(7) Uani 1 1 d . . . . .
H8C H -0.389063 -0.109940 0.715801 0.020 Uiso 0.8091(13) 1 calc R U P A 1
H8CA H -0.389737 -0.106395 0.706855 0.020 Uiso 0.1909(13) 1 calc R U P A 2
C9C C -0.4440(4) 0.0707(4) 0.7155(2) 0.0206(8) Uani 1 1 d . . . . .
H9C1 H -0.403232 0.169844 0.742392 0.031 Uiso 1 1 calc R U . . .
H9C2 H -0.536104 0.033588 0.737453 0.031 Uiso 1 1 calc R U . . .
H9C3 H -0.457919 0.059023 0.652035 0.031 Uiso 1 1 calc R U . . .
C10C C -0.3000(5) 0.0197(5) 0.8368(3) 0.0145(10) Uani 0.8091(13) 1 d D . P A 1
C11C C -0.3347(5) -0.0853(4) 0.8823(3) 0.0155(8) Uani 0.8091(13) 1 d D . P A 1
H11C H -0.389887 -0.176401 0.852879 0.019 Uiso 0.8091(13) 1 calc R U P A 1
C12C C -0.2889(4) -0.0592(4) 0.9728(3) 0.0141(9) Uani 0.8091(13) 1 d D . P A 1
C13C C -0.3190(5) -0.1671(5) 1.0202(3) 0.0212(9) Uani 0.8091(13) 1 d D . P A 1
H13C H -0.372524 -0.259123 0.991369 0.025 Uiso 0.8091(13) 1 calc R U P A 1
C14C C -0.2721(5) -0.1404(5) 1.1067(3) 0.0241(10) Uani 0.8091(13) 1 d D . P A 1
H14C H -0.291684 -0.214293 1.137076 0.029 Uiso 0.8091(13) 1 calc R U P A 1
C15C C -0.1947(8) -0.0038(6) 1.1512(4) 0.0224(13) Uani 0.8091(13) 1 d D . P A 1
H15C H -0.164305 0.014191 1.211642 0.027 Uiso 0.8091(13) 1 calc R U P A 1
C16C C -0.1633(5) 0.1029(5) 1.1074(3) 0.0198(9) Uani 0.8091(13) 1 d D . P A 1
H16C H -0.109783 0.194218 1.137375 0.024 Uiso 0.8091(13) 1 calc R U P A 1
C17C C -0.2104(4) 0.0776(4) 1.0171(3) 0.0159(9) Uani 0.8091(13) 1 d D . P A 1
C18C C -0.1788(5) 0.1858(4) 0.9696(3) 0.0166(9) Uani 0.8091(13) 1 d D . P A 1
H18C H -0.126581 0.278169 0.998402 0.020 Uiso 0.8091(13) 1 calc R U P A 1
C19C C -0.2236(5) 0.1572(4) 0.8822(3) 0.0170(9) Uani 0.8091(13) 1 d D . P A 1
H19C H -0.203065 0.230630 0.851444 0.020 Uiso 0.8091(13) 1 calc R U P A 1
O1D O -0.1716(3) 0.3237(3) 0.6682(2) 0.0343(7) Uani 1 1 d . . . . .
N1D N -0.2110(3) 0.5337(3) 0.6963(2) 0.0183(6) Uani 1 1 d . . . . .
H1D H -0.185(4) 0.622(5) 0.695(3) 0.022 Uiso 1 1 d . U . . .
C1D C -0.1316(4) 0.4492(4) 0.6697(2) 0.0200(8) Uani 1 1 d . . . . .
C2D C 0.0108(4) 0.5163(4) 0.6401(2) 0.0215(8) Uani 1 1 d . . . . .
C3D C 0.0915(4) 0.6521(4) 0.6757(3) 0.0307(9) Uani 1 1 d . U . . .
H3D H 0.054934 0.708040 0.718544 0.037 Uiso 1 1 calc R U . . .
C4D C 0.2247(5) 0.7072(5) 0.6497(3) 0.0412(11) Uani 1 1 d . U . . .
H4D H 0.280426 0.799902 0.675662 0.049 Uiso 1 1 calc R U . . .
C5D C 0.2768(5) 0.6275(5) 0.5857(3) 0.0399(11) Uani 1 1 d . U . . .
H5D H 0.366834 0.666759 0.566238 0.048 Uiso 1 1 calc R U . . .
C6D C 0.1985(5) 0.4910(5) 0.5500(3) 0.0385(11) Uani 1 1 d . U . . .
H6D H 0.234963 0.435529 0.506826 0.046 Uiso 1 1 calc R U . . .
C7D C 0.0660(4) 0.4357(4) 0.5780(3) 0.0289(9) Uani 1 1 d . U . . .
H7D H 0.012397 0.341448 0.554343 0.035 Uiso 1 1 calc R U . . .
C8D C -0.3467(4) 0.4819(4) 0.7312(2) 0.0211(8) Uani 1 1 d . . . . .
H8D H -0.392376 0.384222 0.697908 0.025 Uiso 0.8091(13) 1 calc R U P A 1
H8DA H -0.391817 0.379161 0.710805 0.025 Uiso 0.1909(13) 1 calc R U P A 2
C9D C -0.4448(4) 0.5666(4) 0.7120(3) 0.0231(8) Uani 1 1 d . . . . .
H9D1 H -0.398525 0.665332 0.737988 0.035 Uiso 1 1 calc R U . . .
H9D2 H -0.535187 0.534111 0.736863 0.035 Uiso 1 1 calc R U . . .
H9D3 H -0.463457 0.554467 0.648756 0.035 Uiso 1 1 calc R U . . .
C10D C -0.3318(5) 0.4757(5) 0.8263(3) 0.0172(10) Uani 0.8091(13) 1 d D . P A 1
C11D C -0.2044(5) 0.5329(4) 0.8778(3) 0.0170(9) Uani 0.8091(13) 1 d D . P A 1
H11D H -0.120992 0.576956 0.853272 0.020 Uiso 0.8091(13) 1 calc R U P A 1
C12D C -0.1954(4) 0.5271(4) 0.9677(3) 0.0157(9) Uani 0.8091(13) 1 d D . P A 1
C13D C -0.0642(5) 0.5824(4) 1.0218(3) 0.0198(9) Uani 0.8091(13) 1 d D . P A 1
H13D H 0.020419 0.626112 0.998363 0.024 Uiso 0.8091(13) 1 calc R U P A 1
C14D C -0.0584(5) 0.5733(5) 1.1079(3) 0.0237(10) Uani 0.8091(13) 1 d D . P A 1
H14D H 0.030331 0.608991 1.143308 0.028 Uiso 0.8091(13) 1 calc R U P A 1
C15D C -0.1855(14) 0.5105(9) 1.1441(5) 0.0263(12) Uani 0.8091(13) 1 d D . P A 1
H15D H -0.181452 0.506444 1.204062 0.032 Uiso 0.8091(13) 1 calc R U P A 1
C16D C -0.3115(5) 0.4566(5) 1.0937(3) 0.0220(10) Uani 0.8091(13) 1 d D . P A 1
H16D H -0.395014 0.413782 1.118597 0.026 Uiso 0.8091(13) 1 calc R U P A 1
C17D C -0.3215(5) 0.4626(4) 1.0041(3) 0.0156(9) Uani 0.8091(13) 1 d D . P A 1
C18D C -0.4507(5) 0.4042(4) 0.9495(3) 0.0183(9) Uani 0.8091(13) 1 d D . P A 1
H18D H -0.535394 0.359873 0.972769 0.022 Uiso 0.8091(13) 1 calc R U P A 1
C19D C -0.4554(4) 0.4105(4) 0.8636(3) 0.0173(9) Uani 0.8091(13) 1 d D . P A 1
H19D H -0.543661 0.370270 0.827956 0.021 Uiso 0.8091(13) 1 calc R U P A 1
C10E C 1.324(2) 0.5233(17) 0.1687(15) 0.0183(11) Uani 0.1909(13) 1 d D . P A 2
C11E C 1.1985(16) 0.4701(14) 0.1186(10) 0.0163(9) Uani 0.1909(13) 1 d D . P A 2
H11E H 1.116103 0.426644 0.144204 0.020 Uiso 0.1909(13) 1 calc R U P A 2
C12E C 1.1832(15) 0.4755(13) 0.0297(10) 0.0188(10) Uani 0.1909(13) 1 d D . P A
2
C13E C 1.0514(15) 0.4209(16) -0.0243(10) 0.0179(9) Uani 0.1909(13) 1 d D . P A
2
H13E H 0.966834 0.376520 -0.000983 0.021 Uiso 0.1909(13) 1 calc R U P A 2
C14E C 1.0460(18) 0.4323(18) -0.1107(11) 0.0222(10) Uani 0.1909(13) 1 d D . P A
2
H14E H 0.957511 0.399615 -0.146423 0.027 Uiso 0.1909(13) 1 calc R U P A 2
C15E C 1.171(3) 0.492(5) -0.1442(19) 0.0213(12) Uani 0.1909(13) 1 d D . P A 2
H15E H 1.168284 0.495040 -0.204343 0.026 Uiso 0.1909(13) 1 calc R U P A 2
C16E C 1.3022(17) 0.5483(17) -0.0930(10) 0.0207(9) Uani 0.1909(13) 1 d D . P A
2
H16E H 1.385666 0.590003 -0.118315 0.025 Uiso 0.1909(13) 1 calc R U P A 2
C17E C 1.3113(18) 0.544(2) -0.0037(11) 0.0153(9) Uani 0.1909(13) 1 d D . P A 2
C18E C 1.4425(16) 0.5973(16) 0.0501(10) 0.0173(9) Uani 0.1909(13) 1 d D . P A 2
H18E H 1.526851 0.637707 0.025169 0.021 Uiso 0.1909(13) 1 calc R U P A 2
C19E C 1.4526(16) 0.5931(16) 0.1368(10) 0.0177(9) Uani 0.1909(13) 1 d D . P A 2
H19E H 1.539952 0.634157 0.173378 0.021 Uiso 0.1909(13) 1 calc R U P A 2
C10F C 1.2925(19) 0.9800(19) 0.1564(15) 0.0136(10) Uani 0.1909(13) 1 d D . P A
2
C11F C 1.3289(15) 1.0934(15) 0.1171(9) 0.0155(9) Uani 0.1909(13) 1 d D . P A 2
H11F H 1.380297 1.184053 0.149219 0.019 Uiso 0.1909(13) 1 calc R U P A 2
C12F C 1.2854(13) 1.0679(15) 0.0257(10) 0.0155(9) Uani 0.1909(13) 1 d D . P A 2
C13F C 1.3165(17) 1.1756(15) -0.0207(10) 0.0177(9) Uani 0.1909(13) 1 d D . P A
2
H13F H 1.369545 1.267972 0.007750 0.021 Uiso 0.1909(13) 1 calc R U P A 2
C14F C 1.2693(19) 1.1453(17) -0.1075(11) 0.0218(10) Uani 0.1909(13) 1 d D . P A
2
H14F H 1.287927 1.218141 -0.138738 0.026 Uiso 0.1909(13) 1 calc R U P A 2
C15F C 1.193(5) 1.008(3) -0.152(2) 0.0217(13) Uani 0.1909(13) 1 d D . P A 2
H15F H 1.160814 0.990058 -0.211796 0.026 Uiso 0.1909(13) 1 calc R U P A 2
C16F C 1.1662(18) 0.9002(17) -0.1085(10) 0.0197(9) Uani 0.1909(13) 1 d D . P A
2
H16F H 1.120135 0.807319 -0.139200 0.024 Uiso 0.1909(13) 1 calc R U P A 2
C17F C 1.2079(18) 0.9292(15) -0.0174(11) 0.0180(9) Uani 0.1909(13) 1 d D . P A
2
C18F C 1.1798(17) 0.8188(16) 0.0290(10) 0.0176(9) Uani 0.1909(13) 1 d D . P A 2
H18F H 1.132874 0.726100 -0.001778 0.021 Uiso 0.1909(13) 1 calc R U P A 2
C19F C 1.2185(18) 0.8433(16) 0.1158(11) 0.0206(9) Uani 0.1909(13) 1 d D . P A 2
H19F H 1.196341 0.770702 0.147226 0.025 Uiso 0.1909(13) 1 calc R U P A 2
C10G C -0.336(2) -0.0136(18) 0.8277(16) 0.0145(10) Uani 0.1909(13) 1 d D . P A
2
C11G C -0.2050(18) 0.0438(14) 0.8790(10) 0.0155(8) Uani 0.1909(13) 1 d D . P A
2
H11G H -0.120794 0.086956 0.854895 0.019 Uiso 0.1909(13) 1 calc R U P A 2
C12G C -0.2017(15) 0.0353(12) 0.9692(10) 0.0141(9) Uani 0.1909(13) 1 d D . P A
2
C13G C -0.0697(17) 0.0916(16) 1.0239(10) 0.0212(9) Uani 0.1909(13) 1 d D . P A
2
H13G H 0.014513 0.137149 1.000656 0.025 Uiso 0.1909(13) 1 calc R U P A 2
C14G C -0.0631(19) 0.0806(18) 1.1098(11) 0.0241(10) Uani 0.1909(13) 1 d D . P A
2
H14G H 0.025713 0.109205 1.144813 0.029 Uiso 0.1909(13) 1 calc R U P A 2
C15G C -0.191(3) 0.026(3) 1.1433(18) 0.0224(13) Uani 0.1909(13) 1 d D . P A 2
H15G H -0.187916 0.032875 1.204540 0.027 Uiso 0.1909(13) 1 calc R U P A 2
C16G C -0.3183(17) -0.0348(17) 1.0955(10) 0.0198(9) Uani 0.1909(13) 1 d D . P A
2
H16G H -0.400773 -0.078853 1.120840 0.024 Uiso 0.1909(13) 1 calc R U P A 2
C17G C -0.3241(16) -0.0303(17) 1.0048(10) 0.0159(9) Uani 0.1909(13) 1 d D . P A
2
C18G C -0.4564(16) -0.0868(16) 0.9512(10) 0.0166(9) Uani 0.1909(13) 1 d D . P A
2
H18G H -0.541186 -0.129312 0.975091 0.020 Uiso 0.1909(13) 1 calc R U P A 2
C19G C -0.4609(17) -0.0795(16) 0.8647(10) 0.0170(9) Uani 0.1909(13) 1 d D . P A
2
H19G H -0.549071 -0.119405 0.828875 0.020 Uiso 0.1909(13) 1 calc R U P A 2
C10H C -0.3053(19) 0.5301(17) 0.8376(13) 0.0172(10) Uani 0.1909(13) 1 d D . P A
2
C11H C -0.3343(15) 0.4272(15) 0.8854(10) 0.0170(9) Uani 0.1909(13) 1 d D . P A
2
H11H H -0.387875 0.334807 0.857382 0.020 Uiso 0.1909(13) 1 calc R U P A 2
C12H C -0.2848(15) 0.4570(16) 0.9778(10) 0.0157(9) Uani 0.1909(13) 1 d D . P A
2
C13H C -0.3180(17) 0.3465(16) 1.0232(10) 0.0198(9) Uani 0.1909(13) 1 d D . P A
2
H13H H -0.374400 0.255954 0.993573 0.024 Uiso 0.1909(13) 1 calc R U P A 2
C14H C -0.269(2) 0.3697(18) 1.1091(11) 0.0237(10) Uani 0.1909(13) 1 d D . P A 2
H14H H -0.287090 0.295268 1.138995 0.028 Uiso 0.1909(13) 1 calc R U P A 2
C15H C -0.191(6) 0.509(3) 1.153(2) 0.0263(12) Uani 0.1909(13) 1 d D . P A 2
H15H H -0.159319 0.528027 1.213524 0.032 Uiso 0.1909(13) 1 calc R U P A 2
C16H C -0.1617(19) 0.6147(17) 1.1102(10) 0.0220(10) Uani 0.1909(13) 1 d D . P A
2
H16H H -0.108639 0.705797 1.140776 0.026 Uiso 0.1909(13) 1 calc R U P A 2
C17H C -0.2087(16) 0.5924(14) 1.0198(9) 0.0156(9) Uani 0.1909(13) 1 d D . P A 2
C18H C -0.1765(17) 0.6977(16) 0.9700(10) 0.0183(9) Uani 0.1909(13) 1 d D . P A
2
H18H H -0.119882 0.789726 0.996726 0.022 Uiso 0.1909(13) 1 calc R U P A 2
C19H C -0.2276(17) 0.6662(16) 0.8824(10) 0.0173(9) Uani 0.1909(13) 1 d D . P A
2
H19H H -0.209420 0.739307 0.851345 0.021 Uiso 0.1909(13) 1 calc R U P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1A N1A C8A 122.7(3) . . ?
C1A N1A H1A 117(3) . . ?
C8A N1A H1A 120(3) . . ?
O2A N2A O3A 123.6(3) . . ?
O2A N2A C5A 118.6(3) . . ?
O3A N2A C5A 117.8(3) . . ?
O1A C1A N1A 123.1(3) . . ?
O1A C1A C2A 120.0(3) . . ?
N1A C1A C2A 116.9(3) . . ?
C3A C2A C7A 119.4(4) . . ?
C3A C2A C1A 118.6(3) . . ?
C7A C2A C1A 121.9(3) . . ?
C4A C3A C2A 121.2(4) . . ?
C4A C3A H3A 119.4 . . ?
C2A C3A H3A 119.4 . . ?
C3A C4A C5A 118.2(3) . . ?
C3A C4A H4A 120.9 . . ?
C5A C4A H4A 120.9 . . ?
C6A C5A C4A 122.0(3) . . ?
C6A C5A N2A 118.5(3) . . ?
C4A C5A N2A 119.5(3) . . ?
C5A C6A C7A 119.6(3) . . ?
C5A C6A H6A 120.2 . . ?
C7A C6A H6A 120.2 . . ?
C6A C7A C2A 119.6(3) . . ?
C6A C7A H7A 120.2 . . ?
C2A C7A H7A 120.2 . . ?
N1A C8A C10E 117.5(8) . . ?
N1A C8A C9A 109.2(3) . . ?
C10E C8A C9A 118.9(8) . . ?
N1A C8A C10A 108.1(3) . . ?
C9A C8A C10A 112.4(3) . . ?
N1A C8A H8A 109.0 . . ?
C9A C8A H8A 109.0 . . ?
C10A C8A H8A 109.0 . . ?
N1A C8A H8AA 102.8 . . ?
C10E C8A H8AA 102.8 . . ?
C9A C8A H8AA 102.8 . . ?
C8A C9A H9A1 109.5 . . ?
C8A C9A H9A2 109.5 . . ?
H9A1 C9A H9A2 109.5 . . ?
C8A C9A H9A3 109.5 . . ?
H9A1 C9A H9A3 109.5 . . ?
H9A2 C9A H9A3 109.5 . . ?
C11A C10A C19A 119.1(4) . . ?
C11A C10A C8A 120.6(4) . . ?
C19A C10A C8A 120.3(4) . . ?
C10A C11A C12A 121.5(4) . . ?
C10A C11A H11A 119.2 . . ?
C12A C11A H11A 119.2 . . ?
C11A C12A C17A 119.1(4) . . ?
C11A C12A C13A 122.2(4) . . ?
C17A C12A C13A 118.7(4) . . ?
C14A C13A C12A 120.1(4) . . ?
C14A C13A H13A 120.0 . . ?
C12A C13A H13A 120.0 . . ?
C13A C14A C15A 121.4(5) . . ?
C13A C14A H14A 119.3 . . ?
C15A C14A H14A 119.3 . . ?
C16A C15A C14A 119.6(5) . . ?
C16A C15A H15A 120.2 . . ?
C14A C15A H15A 120.2 . . ?
C15A C16A C17A 120.9(5) . . ?
C15A C16A H16A 119.6 . . ?
C17A C16A H16A 119.6 . . ?
C16A C17A C12A 119.4(4) . . ?
C16A C17A C18A 121.9(4) . . ?
C12A C17A C18A 118.6(4) . . ?
C19A C18A C17A 120.6(4) . . ?
C19A C18A H18A 119.7 . . ?
C17A C18A H18A 119.7 . . ?
C18A C19A C10A 120.9(4) . . ?
C18A C19A H19A 119.5 . . ?
C10A C19A H19A 119.5 . . ?
C1B N1B C8B 122.2(3) . . ?
C1B N1B H1B 117(3) . . ?
C8B N1B H1B 121(3) . . ?
O2B N2B O3B 123.6(3) . . ?
O2B N2B C5B 118.3(3) . . ?
O3B N2B C5B 118.0(3) . . ?
O1B C1B N1B 123.3(3) . . ?
O1B C1B C2B 119.7(3) . . ?
N1B C1B C2B 117.0(3) . . ?
C3B C2B C7B 119.7(4) . . ?
C3B C2B C1B 117.7(3) . . ?
C7B C2B C1B 122.6(3) . . ?
C4B C3B C2B 121.1(3) . . ?
C4B C3B H3B 119.5 . . ?
C2B C3B H3B 119.5 . . ?
C3B C4B C5B 118.5(3) . . ?
C3B C4B H4B 120.8 . . ?
C5B C4B H4B 120.8 . . ?
C6B C5B C4B 122.2(3) . . ?
C6B C5B N2B 118.0(3) . . ?
C4B C5B N2B 119.8(3) . . ?
C5B C6B C7B 119.5(3) . . ?
C5B C6B H6B 120.2 . . ?
C7B C6B H6B 120.2 . . ?
C6B C7B C2B 119.0(3) . . ?
C6B C7B H7B 120.5 . . ?
C2B C7B H7B 120.5 . . ?
N1B C8B C10B 113.9(3) . . ?
N1B C8B C9B 109.1(3) . . ?
C10B C8B C9B 113.6(3) . . ?
N1B C8B C10F 102.8(7) . . ?
C9B C8B C10F 112.4(7) . . ?
N1B C8B H8B 106.6 . . ?
C10B C8B H8B 106.6 . . ?
C9B C8B H8B 106.6 . . ?
N1B C8B H8BA 110.8 . . ?
C9B C8B H8BA 110.8 . . ?
C10F C8B H8BA 110.8 . . ?
C8B C9B H8B1 109.5 . . ?
C8B C9B H8B2 109.5 . . ?
H8B1 C9B H8B2 109.5 . . ?
C8B C9B H8B3 109.5 . . ?
H8B1 C9B H8B3 109.5 . . ?
H8B2 C9B H8B3 109.5 . . ?
C11B C10B C19B 118.1(4) . . ?
C11B C10B C8B 124.4(4) . . ?
C19B C10B C8B 117.5(4) . . ?
C10B C11B C12B 122.2(4) . . ?
C10B C11B H11B 118.9 . . ?
C12B C11B H11B 118.9 . . ?
C11B C12B C13B 122.3(4) . . ?
C11B C12B C17B 119.0(4) . . ?
C13B C12B C17B 118.6(4) . . ?
C14B C13B C12B 120.9(4) . . ?
C14B C13B H13B 119.6 . . ?
C12B C13B H13B 119.6 . . ?
C13B C14B C15B 120.3(5) . . ?
C13B C14B H14B 119.9 . . ?
C15B C14B H14B 119.9 . . ?
C16B C15B C14B 120.0(6) . . ?
C16B C15B H15B 120.0 . . ?
C14B C15B H15B 120.0 . . ?
C15B C16B C17B 120.7(5) . . ?
C15B C16B H16B 119.6 . . ?
C17B C16B H16B 119.6 . . ?
C16B C17B C12B 119.5(4) . . ?
C16B C17B C18B 122.3(4) . . ?
C12B C17B C18B 118.2(4) . . ?
C19B C18B C17B 121.2(4) . . ?
C19B C18B H18B 119.4 . . ?
C17B C18B H18B 119.4 . . ?
C18B C19B C10B 121.2(4) . . ?
C18B C19B H19B 119.4 . . ?
C10B C19B H19B 119.4 . . ?
C1C N1C C8C 121.3(3) . . ?
C1C N1C H1C 120(3) . . ?
C8C N1C H1C 118(3) . . ?
O1C C1C N1C 123.0(3) . . ?
O1C C1C C2C 120.3(3) . . ?
N1C C1C C2C 116.7(3) . . ?
C3C C2C C7C 119.4(4) . . ?
C3C C2C C1C 123.4(3) . . ?
C7C C2C C1C 117.2(3) . . ?
C2C C3C C4C 119.3(4) . . ?
C2C C3C H3C 120.4 . . ?
C4C C3C H3C 120.4 . . ?
C5C C4C C3C 120.5(5) . . ?
C5C C4C H4C 119.8 . . ?
C3C C4C H4C 119.8 . . ?
C6C C5C C4C 120.6(5) . . ?
C6C C5C H5C 119.7 . . ?
C4C C5C H5C 119.7 . . ?
C5C C6C C7C 119.2(4) . . ?
C5C C6C H6C 120.4 . . ?
C7C C6C H6C 120.4 . . ?
C6C C7C C2C 121.0(4) . . ?
C6C C7C H7C 119.5 . . ?
C2C C7C H7C 119.5 . . ?
C10G C8C N1C 120.9(8) . . ?
C10G C8C C9C 111.8(8) . . ?
N1C C8C C9C 109.1(3) . . ?
N1C C8C C10C 107.8(3) . . ?
C9C C8C C10C 112.8(3) . . ?
N1C C8C H8C 109.0 . . ?
C9C C8C H8C 109.0 . . ?
C10C C8C H8C 109.0 . . ?
C10G C8C H8CA 104.4 . . ?
N1C C8C H8CA 104.4 . . ?
C9C C8C H8CA 104.4 . . ?
C8C C9C H9C1 109.5 . . ?
C8C C9C H9C2 109.5 . . ?
H9C1 C9C H9C2 109.5 . . ?
C8C C9C H9C3 109.5 . . ?
H9C1 C9C H9C3 109.5 . . ?
H9C2 C9C H9C3 109.5 . . ?
C11C C10C C19C 119.2(4) . . ?
C11C C10C C8C 121.6(4) . . ?
C19C C10C C8C 119.2(4) . . ?
C10C C11C C12C 120.9(4) . . ?
C10C C11C H11C 119.6 . . ?
C12C C11C H11C 119.6 . . ?
C17C C12C C13C 118.7(4) . . ?
C17C C12C C11C 119.5(4) . . ?
C13C C12C C11C 121.8(4) . . ?
C14C C13C C12C 120.9(4) . . ?
C14C C13C H13C 119.5 . . ?
C12C C13C H13C 119.5 . . ?
C13C C14C C15C 120.5(5) . . ?
C13C C14C H14C 119.8 . . ?
C15C C14C H14C 119.8 . . ?
C16C C15C C14C 120.1(5) . . ?
C16C C15C H15C 119.9 . . ?
C14C C15C H15C 119.9 . . ?
C15C C16C C17C 120.4(5) . . ?
C15C C16C H16C 119.8 . . ?
C17C C16C H16C 119.8 . . ?
C12C C17C C16C 119.4(4) . . ?
C12C C17C C18C 118.8(4) . . ?
C16C C17C C18C 121.8(4) . . ?
C19C C18C C17C 120.3(4) . . ?
C19C C18C H18C 119.9 . . ?
C17C C18C H18C 119.9 . . ?
C18C C19C C10C 121.2(4) . . ?
C18C C19C H19C 119.4 . . ?
C10C C19C H19C 119.4 . . ?
C1D N1D C8D 121.2(3) . . ?
C1D N1D H1D 123(3) . . ?
C8D N1D H1D 115(3) . . ?
O1D C1D N1D 122.9(4) . . ?
O1D C1D C2D 120.7(3) . . ?
N1D C1D C2D 116.4(3) . . ?
C3D C2D C7D 119.0(4) . . ?
C3D C2D C1D 122.7(3) . . ?
C7D C2D C1D 118.3(3) . . ?
C4D C3D C2D 120.7(4) . . ?
C4D C3D H3D 119.7 . . ?
C2D C3D H3D 119.7 . . ?
C3D C4D C5D 119.9(4) . . ?
C3D C4D H4D 120.1 . . ?
C5D C4D H4D 120.1 . . ?
C4D C5D C6D 120.3(5) . . ?
C4D C5D H5D 119.9 . . ?
C6D C5D H5D 119.9 . . ?
C5D C6D C7D 119.3(4) . . ?
C5D C6D H6D 120.4 . . ?
C7D C6D H6D 120.4 . . ?
C2D C7D C6D 120.8(4) . . ?
C2D C7D H7D 119.6 . . ?
C6D C7D H7D 119.6 . . ?
N1D C8D C10D 113.9(3) . . ?
N1D C8D C9D 109.1(3) . . ?
C10D C8D C9D 112.9(3) . . ?
N1D C8D C10H 103.6(7) . . ?
C9D C8D C10H 104.1(6) . . ?
N1D C8D H8D 106.8 . . ?
C10D C8D H8D 106.8 . . ?
C9D C8D H8D 106.8 . . ?
N1D C8D H8DA 113.1 . . ?
C9D C8D H8DA 113.1 . . ?
C10H C8D H8DA 113.1 . . ?
C8D C9D H9D1 109.5 . . ?
C8D C9D H9D2 109.5 . . ?
H9D1 C9D H9D2 109.5 . . ?
C8D C9D H9D3 109.5 . . ?
H9D1 C9D H9D3 109.5 . . ?
H9D2 C9D H9D3 109.5 . . ?
C11D C10D C19D 119.1(4) . . ?
C11D C10D C8D 122.6(4) . . ?
C19D C10D C8D 118.4(4) . . ?
C10D C11D C12D 120.8(4) . . ?
C10D C11D H11D 119.6 . . ?
C12D C11D H11D 119.6 . . ?
C13D C12D C11D 122.0(4) . . ?
C13D C12D C17D 118.9(4) . . ?
C11D C12D C17D 119.1(4) . . ?
C14D C13D C12D 120.7(4) . . ?
C14D C13D H13D 119.7 . . ?
C12D C13D H13D 119.7 . . ?
C13D C14D C15D 120.0(5) . . ?
C13D C14D H14D 120.0 . . ?
C15D C14D H14D 120.0 . . ?
C16D C15D C14D 120.4(6) . . ?
C16D C15D H15D 119.8 . . ?
C14D C15D H15D 119.8 . . ?
C15D C16D C17D 121.2(6) . . ?
C15D C16D H16D 119.4 . . ?
C17D C16D H16D 119.4 . . ?
C18D C17D C16D 122.4(4) . . ?
C18D C17D C12D 118.8(4) . . ?
C16D C17D C12D 118.8(4) . . ?
C19D C18D C17D 120.6(4) . . ?
C19D C18D H18D 119.7 . . ?
C17D C18D H18D 119.7 . . ?
C18D C19D C10D 121.6(4) . . ?
C18D C19D H19D 119.2 . . ?
C10D C19D H19D 119.2 . . ?
C11E C10E C19E 122.6(18) . . ?
C11E C10E C8A 122.3(16) . . ?
C19E C10E C8A 115.1(15) . . ?
C10E C11E C12E 123.2(15) . . ?
C10E C11E H11E 118.4 . . ?
C12E C11E H11E 118.4 . . ?
C11E C12E C13E 124.1(13) . . ?
C11E C12E C17E 115.1(13) . . ?
C13E C12E C17E 120.8(13) . . ?
C14E C13E C12E 120.2(14) . . ?
C14E C13E H13E 119.9 . . ?
C12E C13E H13E 119.9 . . ?
C15E C14E C13E 118.9(17) . . ?
C15E C14E H14E 120.5 . . ?
C13E C14E H14E 120.5 . . ?
C14E C15E C16E 122(2) . . ?
C14E C15E H15E 118.8 . . ?
C16E C15E H15E 118.8 . . ?
C15E C16E C17E 120.4(17) . . ?
C15E C16E H16E 119.8 . . ?
C17E C16E H16E 119.8 . . ?
C16E C17E C18E 122.1(14) . . ?
C16E C17E C12E 117.1(14) . . ?
C18E C17E C12E 120.7(14) . . ?
C19E C18E C17E 122.5(14) . . ?
C19E C18E H18E 118.7 . . ?
C17E C18E H18E 118.7 . . ?
C18E C19E C10E 115.8(15) . . ?
C18E C19E H19E 122.1 . . ?
C10E C19E H19E 122.1 . . ?
C11F C10F C19F 126.4(19) . . ?
C11F C10F C8B 115.7(13) . . ?
C19F C10F C8B 117.8(16) . . ?
C10F C11F C12F 117.0(14) . . ?
C10F C11F H11F 121.5 . . ?
C12F C11F H11F 121.5 . . ?
C13F C12F C17F 120.4(13) . . ?
C13F C12F C11F 121.7(13) . . ?
C17F C12F C11F 117.9(12) . . ?
C14F C13F C12F 119.0(13) . . ?
C14F C13F H13F 120.5 . . ?
C12F C13F H13F 120.5 . . ?
C13F C14F C15F 121.4(17) . . ?
C13F C14F H14F 119.3 . . ?
C15F C14F H14F 119.3 . . ?
C16F C15F C14F 121(2) . . ?
C16F C15F H15F 119.7 . . ?
C14F C15F H15F 119.7 . . ?
C15F C16F C17F 119.3(17) . . ?
C15F C16F H16F 120.3 . . ?
C17F C16F H16F 120.3 . . ?
C12F C17F C16F 119.1(13) . . ?
C12F C17F C18F 120.6(14) . . ?
C16F C17F C18F 120.3(13) . . ?
C19F C18F C17F 121.6(14) . . ?
C19F C18F H18F 119.2 . . ?
C17F C18F H18F 119.2 . . ?
C18F C19F C10F 116.5(16) . . ?
C18F C19F H19F 121.7 . . ?
C10F C19F H19F 121.7 . . ?
C11G C10G C8C 118.9(16) . . ?
C11G C10G C19G 120.3(19) . . ?
C8C C10G C19G 120.8(16) . . ?
C10G C11G C12G 117.8(15) . . ?
C10G C11G H11G 121.1 . . ?
C12G C11G H11G 121.1 . . ?
C17G C12G C13G 118.6(13) . . ?
C17G C12G C11G 121.6(13) . . ?
C13G C12G C11G 119.8(13) . . ?
C14G C13G C12G 120.8(14) . . ?
C14G C13G H13G 119.6 . . ?
C12G C13G H13G 119.6 . . ?
C13G C14G C15G 117.6(18) . . ?
C13G C14G H14G 121.2 . . ?
C15G C14G H14G 121.2 . . ?
C16G C15G C14G 125(2) . . ?
C16G C15G H15G 117.6 . . ?
C14G C15G H15G 117.6 . . ?
C15G C16G C17G 117.0(17) . . ?
C15G C16G H16G 121.5 . . ?
C17G C16G H16G 121.5 . . ?
C12G C17G C18G 119.3(13) . . ?
C12G C17G C16G 120.4(13) . . ?
C18G C17G C16G 120.2(14) . . ?
C19G C18G C17G 119.6(14) . . ?
C19G C18G H18G 120.2 . . ?
C17G C18G H18G 120.2 . . ?
C18G C19G C10G 121.4(16) . . ?
C18G C19G H19G 119.3 . . ?
C10G C19G H19G 119.3 . . ?
C11H C10H C19H 117.2(16) . . ?
C11H C10H C8D 117.7(13) . . ?
C19H C10H C8D 124.7(14) . . ?
C10H C11H C12H 121.6(15) . . ?
C10H C11H H11H 119.2 . . ?
C12H C11H H11H 119.2 . . ?
C17H C12H C13H 121.6(14) . . ?
C17H C12H C11H 119.6(14) . . ?
C13H C12H C11H 118.8(13) . . ?
C14H C13H C12H 120.4(14) . . ?
C14H C13H H13H 119.8 . . ?
C12H C13H H13H 119.8 . . ?
C13H C14H C15H 118.4(17) . . ?
C13H C14H H14H 120.8 . . ?
C15H C14H H14H 120.8 . . ?
C16H C15H C14H 121(2) . . ?
C16H C15H H15H 119.5 . . ?
C14H C15H H15H 119.5 . . ?
C15H C16H C17H 121.7(19) . . ?
C15H C16H H16H 119.2 . . ?
C17H C16H H16H 119.2 . . ?
C12H C17H C18H 118.7(13) . . ?
C12H C17H C16H 116.9(13) . . ?
C18H C17H C16H 124.3(13) . . ?
C19H C18H C17H 120.2(14) . . ?
C19H C18H H18H 119.9 . . ?
C17H C18H H18H 119.9 . . ?
C18H C19H C10H 122.7(15) . . ?
C18H C19H H19H 118.7 . . ?
C10H C19H H19H 118.7 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1A C1A 1.243(4) . ?
O2A N2A 1.215(4) . ?
O3A N2A 1.228(4) . ?
N1A C1A 1.339(5) . ?
N1A C8A 1.468(5) . ?
N1A H1A 0.86(4) . ?
N2A C5A 1.469(4) . ?
C1A C2A 1.496(5) . ?
C2A C3A 1.398(5) . ?
C2A C7A 1.401(5) . ?
C3A C4A 1.376(5) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.389(6) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.380(6) . ?
C6A C7A 1.381(5) . ?
C6A H6A 0.9500 . ?
C7A H7A 0.9500 . ?
C8A C10E 1.48(2) . ?
C8A C9A 1.525(5) . ?
C8A C10A 1.550(6) . ?
C8A H8A 1.0000 . ?
C8A H8AA 1.0000 . ?
C9A H9A1 0.9800 . ?
C9A H9A2 0.9800 . ?
C9A H9A3 0.9800 . ?
C10A C11A 1.368(6) . ?
C10A C19A 1.426(6) . ?
C11A C12A 1.413(6) . ?
C11A H11A 0.9500 . ?
C12A C17A 1.423(6) . ?
C12A C13A 1.431(6) . ?
C13A C14A 1.372(6) . ?
C13A H13A 0.9500 . ?
C14A C15A 1.398(11) . ?
C14A H14A 0.9500 . ?
C15A C16A 1.393(10) . ?
C15A H15A 0.9500 . ?
C16A C17A 1.405(6) . ?
C16A H16A 0.9500 . ?
C17A C18A 1.423(6) . ?
C18A C19A 1.362(6) . ?
C18A H18A 0.9500 . ?
C19A H19A 0.9500 . ?
O1B C1B 1.237(4) . ?
O2B N2B 1.211(4) . ?
O3B N2B 1.223(4) . ?
N1B C1B 1.334(5) . ?
N1B C8B 1.467(5) . ?
N1B H1B 0.86(5) . ?
N2B C5B 1.476(4) . ?
C1B C2B 1.493(5) . ?
C2B C3B 1.398(5) . ?
C2B C7B 1.403(5) . ?
C3B C4B 1.374(5) . ?
C3B H3B 0.9500 . ?
C4B C5B 1.381(5) . ?
C4B H4B 0.9500 . ?
C5B C6B 1.379(5) . ?
C6B C7B 1.394(5) . ?
C6B H6B 0.9500 . ?
C7B H7B 0.9500 . ?
C8B C10B 1.495(6) . ?
C8B C9B 1.524(5) . ?
C8B C10F 1.70(2) . ?
C8B H8B 1.0000 . ?
C8B H8BA 1.0000 . ?
C9B H8B1 0.9800 . ?
C9B H8B2 0.9800 . ?
C9B H8B3 0.9800 . ?
C10B C11B 1.375(6) . ?
C10B C19B 1.433(7) . ?
C11B C12B 1.418(6) . ?
C11B H11B 0.9500 . ?
C12B C13B 1.419(6) . ?
C12B C17B 1.425(5) . ?
C13B C14B 1.375(6) . ?
C13B H13B 0.9500 . ?
C14B C15B 1.408(10) . ?
C14B H14B 0.9500 . ?
C15B C16B 1.388(10) . ?
C15B H15B 0.9500 . ?
C16B C17B 1.402(6) . ?
C16B H16B 0.9500 . ?
C17B C18B 1.425(6) . ?
C18B C19B 1.363(6) . ?
C18B H18B 0.9500 . ?
C19B H19B 0.9500 . ?
O1C C1C 1.224(5) . ?
N1C C1C 1.348(5) . ?
N1C C8C 1.462(4) . ?
N1C H1C 0.91(4) . ?
C1C C2C 1.503(5) . ?
C2C C3C 1.383(6) . ?
C2C C7C 1.396(5) . ?
C3C C4C 1.396(6) . ?
C3C H3C 0.9500 . ?
C4C C5C 1.377(7) . ?
C4C H4C 0.9500 . ?
C5C C6C 1.375(7) . ?
C5C H5C 0.9500 . ?
C6C C7C 1.382(6) . ?
C6C H6C 0.9500 . ?
C7C H7C 0.9500 . ?
C8C C10G 1.42(2) . ?
C8C C9C 1.523(5) . ?
C8C C10C 1.539(6) . ?
C8C H8C 1.0000 . ?
C8C H8CA 1.0000 . ?
C9C H9C1 0.9800 . ?
C9C H9C2 0.9800 . ?
C9C H9C3 0.9800 . ?
C10C C11C 1.375(7) . ?
C10C C19C 1.421(6) . ?
C11C C12C 1.425(6) . ?
C11C H11C 0.9500 . ?
C12C C17C 1.416(6) . ?
C12C C13C 1.419(6) . ?
C13C C14C 1.366(7) . ?
C13C H13C 0.9500 . ?
C14C C15C 1.414(8) . ?
C14C H14C 0.9500 . ?
C15C C16C 1.371(7) . ?
C15C H15C 0.9500 . ?
C16C C17C 1.424(6) . ?
C16C H16C 0.9500 . ?
C17C C18C 1.424(6) . ?
C18C C19C 1.374(6) . ?
C18C H18C 0.9500 . ?
C19C H19C 0.9500 . ?
O1D C1D 1.229(5) . ?
N1D C1D 1.347(5) . ?
N1D C8D 1.458(4) . ?
N1D H1D 0.87(4) . ?
C1D C2D 1.506(5) . ?
C2D C3D 1.381(6) . ?
C2D C7D 1.386(5) . ?
C3D C4D 1.380(6) . ?
C3D H3D 0.9500 . ?
C4D C5D 1.381(7) . ?
C4D H4D 0.9500 . ?
C5D C6D 1.382(7) . ?
C5D H5D 0.9500 . ?
C6D C7D 1.388(6) . ?
C6D H6D 0.9500 . ?
C7D H7D 0.9500 . ?
C8D C10D 1.510(6) . ?
C8D C9D 1.530(5) . ?
C8D C10H 1.65(2) . ?
C8D H8D 1.0000 . ?
C8D H8DA 1.0000 . ?
C9D H9D1 0.9800 . ?
C9D H9D2 0.9800 . ?
C9D H9D3 0.9800 . ?
C10D C11D 1.371(7) . ?
C10D C19D 1.416(6) . ?
C11D C12D 1.425(6) . ?
C11D H11D 0.9500 . ?
C12D C13D 1.418(6) . ?
C12D C17D 1.425(5) . ?
C13D C14D 1.373(7) . ?
C13D H13D 0.9500 . ?
C14D C15D 1.426(13) . ?
C14D H14D 0.9500 . ?
C15D C16D 1.351(12) . ?
C15D H15D 0.9500 . ?
C16D C17D 1.422(6) . ?
C16D H16D 0.9500 . ?
C17D C18D 1.408(6) . ?
C18D C19D 1.363(6) . ?
C18D H18D 0.9500 . ?
C19D H19D 0.9500 . ?
C10E C11E 1.34(2) . ?
C10E C19E 1.43(2) . ?
C11E C12E 1.412(18) . ?
C11E H11E 0.9500 . ?
C12E C13E 1.421(17) . ?
C12E C17E 1.426(17) . ?
C13E C14E 1.386(18) . ?
C13E H13E 0.9500 . ?
C14E C15E 1.38(3) . ?
C14E H14E 0.9500 . ?
C15E C16E 1.39(3) . ?
C15E H15E 0.9500 . ?
C16E C17E 1.414(19) . ?
C16E H16E 0.9500 . ?
C17E C18E 1.415(18) . ?
C18E C19E 1.372(18) . ?
C18E H18E 0.9500 . ?
C19E H19E 0.9500 . ?
C10F C11F 1.39(2) . ?
C10F C19F 1.39(2) . ?
C11F C12F 1.433(18) . ?
C11F H11F 0.9500 . ?
C12F C13F 1.408(17) . ?
C12F C17F 1.423(17) . ?
C13F C14F 1.369(19) . ?
C13F H13F 0.9500 . ?
C14F C15F 1.41(3) . ?
C14F H14F 0.9500 . ?
C15F C16F 1.37(3) . ?
C15F H15F 0.9500 . ?
C16F C17F 1.423(19) . ?
C16F H16F 0.9500 . ?
C17F C18F 1.429(17) . ?
C18F C19F 1.356(19) . ?
C18F H18F 0.9500 . ?
C19F H19F 0.9500 . ?
C10G C11G 1.399(19) . ?
C10G C19G 1.42(2) . ?
C11G C12G 1.436(18) . ?
C11G H11G 0.9500 . ?
C12G C17G 1.395(17) . ?
C12G C13G 1.429(18) . ?
C13G C14G 1.376(19) . ?
C13G H13G 0.9500 . ?
C14G C15G 1.39(3) . ?
C14G H14G 0.9500 . ?
C15G C16G 1.35(2) . ?
C15G H15G 0.9500 . ?
C16G C17G 1.434(18) . ?
C16G H16G 0.9500 . ?
C17G C18G 1.423(18) . ?
C18G C19G 1.375(18) . ?
C18G H18G 0.9500 . ?
C19G H19G 0.9500 . ?
C10H C11H 1.382(19) . ?
C10H C19H 1.411(19) . ?
C11H C12H 1.458(19) . ?
C11H H11H 0.9500 . ?
C12H C17H 1.389(18) . ?
C12H C13H 1.419(19) . ?
C13H C14H 1.366(19) . ?
C13H H13H 0.9500 . ?
C14H C15H 1.44(3) . ?
C14H H14H 0.9500 . ?
C15H C16H 1.35(3) . ?
C15H H15H 0.9500 . ?
C16H C17H 1.430(18) . ?
C16H H16H 0.9500 . ?
C17H C18H 1.425(17) . ?
C18H C19H 1.389(18) . ?
C18H H18H 0.9500 . ?
C19H H19H 0.9500 . ?
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
N1A H1A O1B 0.86(4) 2.14(5) 2.970(4) 163(4) 1_545 yes
N1B H1B O1A 0.86(5) 2.16(5) 2.984(4) 162(4) . yes
N1C H1C O1D 0.91(4) 2.10(4) 2.985(4) 164(4) . yes
N1D H1D O1C 0.87(4) 2.13(4) 2.992(4) 167(4) 1_565 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
C8A N1A C1A O1A -4.9(5) . . . . ?
C8A N1A C1A C2A 175.1(3) . . . . ?
O1A C1A C2A C3A -31.0(5) . . . . ?
N1A C1A C2A C3A 149.0(3) . . . . ?
O1A C1A C2A C7A 146.5(4) . . . . ?
N1A C1A C2A C7A -33.5(5) . . . . ?
C7A C2A C3A C4A 1.6(6) . . . . ?
C1A C2A C3A C4A 179.1(3) . . . . ?
C2A C3A C4A C5A -1.3(6) . . . . ?
C3A C4A C5A C6A 0.2(6) . . . . ?
C3A C4A C5A N2A 178.8(3) . . . . ?
O2A N2A C5A C6A -170.0(3) . . . . ?
O3A N2A C5A C6A 9.5(5) . . . . ?
O2A N2A C5A C4A 11.5(5) . . . . ?
O3A N2A C5A C4A -169.1(4) . . . . ?
C4A C5A C6A C7A 0.5(6) . . . . ?
N2A C5A C6A C7A -178.0(3) . . . . ?
C5A C6A C7A C2A -0.2(6) . . . . ?
C3A C2A C7A C6A -0.8(6) . . . . ?
C1A C2A C7A C6A -178.2(4) . . . . ?
C1A N1A C8A C10E -68.3(8) . . . . ?
C1A N1A C8A C9A 152.4(3) . . . . ?
C1A N1A C8A C10A -85.0(4) . . . . ?
N1A C8A C10A C11A 120.9(4) . . . . ?
C9A C8A C10A C11A -118.5(4) . . . . ?
N1A C8A C10A C19A -57.9(5) . . . . ?
C9A C8A C10A C19A 62.7(5) . . . . ?
C19A C10A C11A C12A 2.3(7) . . . . ?
C8A C10A C11A C12A -176.5(4) . . . . ?
C10A C11A C12A C17A -1.6(6) . . . . ?
C10A C11A C12A C13A 178.2(4) . . . . ?
C11A C12A C13A C14A 179.8(4) . . . . ?
C17A C12A C13A C14A -0.4(6) . . . . ?
C12A C13A C14A C15A 0.2(7) . . . . ?
C13A C14A C15A C16A -0.2(8) . . . . ?
C14A C15A C16A C17A 0.5(8) . . . . ?
C15A C16A C17A C12A -0.7(7) . . . . ?
C15A C16A C17A C18A -179.7(5) . . . . ?
C11A C12A C17A C16A -179.5(4) . . . . ?
C13A C12A C17A C16A 0.7(6) . . . . ?
C11A C12A C17A C18A -0.5(6) . . . . ?
C13A C12A C17A C18A 179.7(4) . . . . ?
C16A C17A C18A C19A -179.1(4) . . . . ?
C12A C17A C18A C19A 1.9(6) . . . . ?
C17A C18A C19A C10A -1.2(7) . . . . ?
C11A C10A C19A C18A -0.9(7) . . . . ?
C8A C10A C19A C18A 177.9(4) . . . . ?
C8B N1B C1B O1B -0.8(6) . . . . ?
C8B N1B C1B C2B 178.8(3) . . . . ?
O1B C1B C2B C3B -33.7(5) . . . . ?
N1B C1B C2B C3B 146.6(3) . . . . ?
O1B C1B C2B C7B 144.6(4) . . . . ?
N1B C1B C2B C7B -35.0(5) . . . . ?
C7B C2B C3B C4B 0.8(6) . . . . ?
C1B C2B C3B C4B 179.2(3) . . . . ?
C2B C3B C4B C5B 0.0(6) . . . . ?
C3B C4B C5B C6B -0.6(6) . . . . ?
C3B C4B C5B N2B 178.9(3) . . . . ?
O2B N2B C5B C6B -170.1(3) . . . . ?
O3B N2B C5B C6B 9.1(5) . . . . ?
O2B N2B C5B C4B 10.3(5) . . . . ?
O3B N2B C5B C4B -170.4(3) . . . . ?
C4B C5B C6B C7B 0.5(6) . . . . ?
N2B C5B C6B C7B -179.0(3) . . . . ?
C5B C6B C7B C2B 0.2(6) . . . . ?
C3B C2B C7B C6B -0.8(6) . . . . ?
C1B C2B C7B C6B -179.2(4) . . . . ?
C1B N1B C8B C10B -81.5(4) . . . . ?
C1B N1B C8B C9B 150.5(3) . . . . ?
C1B N1B C8B C10F -90.1(7) . . . . ?
N1B C8B C10B C11B -8.4(6) . . . . ?
C9B C8B C10B C11B 117.3(5) . . . . ?
N1B C8B C10B C19B 170.8(3) . . . . ?
C9B C8B C10B C19B -63.5(5) . . . . ?
C19B C10B C11B C12B -0.9(6) . . . . ?
C8B C10B C11B C12B 178.3(4) . . . . ?
C10B C11B C12B C13B -176.7(4) . . . . ?
C10B C11B C12B C17B 1.3(6) . . . . ?
C11B C12B C13B C14B 179.7(4) . . . . ?
C17B C12B C13B C14B 1.6(6) . . . . ?
C12B C13B C14B C15B -1.8(7) . . . . ?
C13B C14B C15B C16B 1.5(9) . . . . ?
C14B C15B C16B C17B -1.2(9) . . . . ?
C15B C16B C17B C12B 1.0(7) . . . . ?
C15B C16B C17B C18B -177.8(5) . . . . ?
C11B C12B C17B C16B -179.4(4) . . . . ?
C13B C12B C17B C16B -1.3(6) . . . . ?
C11B C12B C17B C18B -0.6(6) . . . . ?
C13B C12B C17B C18B 177.6(4) . . . . ?
C16B C17B C18B C19B 178.2(4) . . . . ?
C12B C17B C18B C19B -0.6(6) . . . . ?
C17B C18B C19B C10B 1.1(7) . . . . ?
C11B C10B C19B C18B -0.3(7) . . . . ?
C8B C10B C19B C18B -179.6(4) . . . . ?
C8C N1C C1C O1C 5.1(6) . . . . ?
C8C N1C C1C C2C -174.0(3) . . . . ?
O1C C1C C2C C3C -150.6(4) . . . . ?
N1C C1C C2C C3C 28.5(5) . . . . ?
O1C C1C C2C C7C 27.2(5) . . . . ?
N1C C1C C2C C7C -153.7(4) . . . . ?
C7C C2C C3C C4C 0.5(6) . . . . ?
C1C C2C C3C C4C 178.2(4) . . . . ?
C2C C3C C4C C5C 0.9(7) . . . . ?
C3C C4C C5C C6C -1.4(8) . . . . ?
C4C C5C C6C C7C 0.4(8) . . . . ?
C5C C6C C7C C2C 1.0(7) . . . . ?
C3C C2C C7C C6C -1.4(6) . . . . ?
C1C C2C C7C C6C -179.3(4) . . . . ?
C1C N1C C8C C10G 76.6(9) . . . . ?
C1C N1C C8C C9C -151.6(3) . . . . ?
C1C N1C C8C C10C 85.6(4) . . . . ?
N1C C8C C10C C11C -122.3(4) . . . . ?
C9C C8C C10C C11C 117.1(4) . . . . ?
N1C C8C C10C C19C 57.9(5) . . . . ?
C9C C8C C10C C19C -62.7(5) . . . . ?
C19C C10C C11C C12C -3.1(7) . . . . ?
C8C C10C C11C C12C 177.1(4) . . . . ?
C10C C11C C12C C17C 1.9(6) . . . . ?
C10C C11C C12C C13C -177.7(4) . . . . ?
C17C C12C C13C C14C -0.7(6) . . . . ?
C11C C12C C13C C14C 178.9(4) . . . . ?
C12C C13C C14C C15C 1.2(8) . . . . ?
C13C C14C C15C C16C -1.4(9) . . . . ?
C14C C15C C16C C17C 1.1(9) . . . . ?
C13C C12C C17C C16C 0.4(6) . . . . ?
C11C C12C C17C C16C -179.2(4) . . . . ?
C13C C12C C17C C18C 179.4(4) . . . . ?
C11C C12C C17C C18C -0.2(6) . . . . ?
C15C C16C C17C C12C -0.6(7) . . . . ?
C15C C16C C17C C18C -179.6(5) . . . . ?
C12C C17C C18C C19C -0.2(6) . . . . ?
C16C C17C C18C C19C 178.7(4) . . . . ?
C17C C18C C19C C10C -1.0(7) . . . . ?
C11C C10C C19C C18C 2.7(7) . . . . ?
C8C C10C C19C C18C -177.5(4) . . . . ?
C8D N1D C1D O1D 4.5(6) . . . . ?
C8D N1D C1D C2D -176.2(3) . . . . ?
O1D C1D C2D C3D -148.2(4) . . . . ?
N1D C1D C2D C3D 32.5(5) . . . . ?
O1D C1D C2D C7D 28.3(6) . . . . ?
N1D C1D C2D C7D -151.0(4) . . . . ?
C7D C2D C3D C4D 0.4(6) . . . . ?
C1D C2D C3D C4D 176.8(4) . . . . ?
C2D C3D C4D C5D 1.7(7) . . . . ?
C3D C4D C5D C6D -2.5(8) . . . . ?
C4D C5D C6D C7D 1.1(7) . . . . ?
C3D C2D C7D C6D -1.7(6) . . . . ?
C1D C2D C7D C6D -178.3(4) . . . . ?
C5D C6D C7D C2D 1.0(7) . . . . ?
C1D N1D C8D C10D 81.9(4) . . . . ?
C1D N1D C8D C9D -151.0(3) . . . . ?
C1D N1D C8D C10H 98.6(6) . . . . ?
N1D C8D C10D C11D 9.2(6) . . . . ?
C9D C8D C10D C11D -115.9(5) . . . . ?
N1D C8D C10D C19D -172.1(3) . . . . ?
C9D C8D C10D C19D 62.8(5) . . . . ?
C19D C10D C11D C12D 0.1(7) . . . . ?
C8D C10D C11D C12D 178.8(4) . . . . ?
C10D C11D C12D C13D 178.4(4) . . . . ?
C10D C11D C12D C17D -0.9(6) . . . . ?
C11D C12D C13D C14D -178.9(4) . . . . ?
C17D C12D C13D C14D 0.4(6) . . . . ?
C12D C13D C14D C15D -1.3(8) . . . . ?
C13D C14D C15D C16D 1.6(10) . . . . ?
C14D C15D C16D C17D -0.9(10) . . . . ?
C15D C16D C17D C18D 178.3(6) . . . . ?
C15D C16D C17D C12D 0.0(8) . . . . ?
C13D C12D C17D C18D -178.1(4) . . . . ?
C11D C12D C17D C18D 1.2(6) . . . . ?
C13D C12D C17D C16D 0.3(6) . . . . ?
C11D C12D C17D C16D 179.6(4) . . . . ?
C16D C17D C18D C19D -179.1(4) . . . . ?
C12D C17D C18D C19D -0.7(6) . . . . ?
C17D C18D C19D C10D -0.1(7) . . . . ?
C11D C10D C19D C18D 0.4(7) . . . . ?
C8D C10D C19D C18D -178.3(4) . . . . ?
N1A C8A C10E C11E -16.4(13) . . . . ?
C9A C8A C10E C11E 118.9(10) . . . . ?
N1A C8A C10E C19E 166.8(9) . . . . ?
C9A C8A C10E C19E -57.9(14) . . . . ?
C19E C10E C11E C12E 1.4(13) . . . . ?
C8A C10E C11E C12E -175.1(12) . . . . ?
C10E C11E C12E C13E -179.4(12) . . . . ?
C10E C11E C12E C17E -0.7(11) . . . . ?
C11E C12E C13E C14E 179.2(11) . . . . ?
C17E C12E C13E C14E 1(2) . . . . ?
C12E C13E C14E C15E 3(3) . . . . ?
C13E C14E C15E C16E -4(5) . . . . ?
C14E C15E C16E C17E 1(5) . . . . ?
C15E C16E C17E C18E 179(3) . . . . ?
C15E C16E C17E C12E 2(3) . . . . ?
C11E C12E C17E C16E 178.3(12) . . . . ?
C13E C12E C17E C16E -3(2) . . . . ?
C11E C12E C17E C18E 1.6(19) . . . . ?
C13E C12E C17E C18E -179.7(14) . . . . ?
C16E C17E C18E C19E -179.9(15) . . . . ?
C12E C17E C18E C19E -3(3) . . . . ?
C17E C18E C19E C10E 4(2) . . . . ?
C11E C10E C19E C18E -2.9(19) . . . . ?
C8A C10E C19E C18E 173.9(12) . . . . ?
N1B C8B C10F C11F 122.0(8) . . . . ?
C9B C8B C10F C11F -120.9(8) . . . . ?
N1B C8B C10F C19F -57.1(13) . . . . ?
C9B C8B C10F C19F 60.0(14) . . . . ?
C19F C10F C11F C12F 0.5(14) . . . . ?
C8B C10F C11F C12F -178.6(10) . . . . ?
C10F C11F C12F C13F 179.9(11) . . . . ?
C10F C11F C12F C17F 0.4(10) . . . . ?
C17F C12F C13F C14F 1(2) . . . . ?
C11F C12F C13F C14F -178.5(11) . . . . ?
C12F C13F C14F C15F -2(3) . . . . ?
C13F C14F C15F C16F -1(5) . . . . ?
C14F C15F C16F C17F 4(5) . . . . ?
C13F C12F C17F C16F 2(2) . . . . ?
C11F C12F C17F C16F -178.6(12) . . . . ?
C13F C12F C17F C18F 178.1(14) . . . . ?
C11F C12F C17F C18F -2.4(19) . . . . ?
C15F C16F C17F C12F -4(3) . . . . ?
C15F C16F C17F C18F 180(2) . . . . ?
C12F C17F C18F C19F 4(2) . . . . ?
C16F C17F C18F C19F 179.9(15) . . . . ?
C17F C18F C19F C10F -3(2) . . . . ?
C11F C10F C19F C18F 1(2) . . . . ?
C8B C10F C19F C18F 179.7(13) . . . . ?
N1C C8C C10G C11G 10.0(14) . . . . ?
C9C C8C C10G C11G -120.7(9) . . . . ?
N1C C8C C10G C19G -168.5(10) . . . . ?
C9C C8C C10G C19G 60.8(15) . . . . ?
C8C C10G C11G C12G -179.4(12) . . . . ?
C19G C10G C11G C12G -0.9(12) . . . . ?
C10G C11G C12G C17G 1.4(11) . . . . ?
C10G C11G C12G C13G 179.5(11) . . . . ?
C17G C12G C13G C14G 0(2) . . . . ?
C11G C12G C13G C14G -177.9(12) . . . . ?
C12G C13G C14G C15G -7(3) . . . . ?
C13G C14G C15G C16G 10(4) . . . . ?
C14G C15G C16G C17G -7(4) . . . . ?
C13G C12G C17G C18G 179.9(13) . . . . ?
C11G C12G C17G C18G -1.9(18) . . . . ?
C13G C12G C17G C16G 3(2) . . . . ?
C11G C12G C17G C16G -178.7(11) . . . . ?
C15G C16G C17G C12G 0(3) . . . . ?
C15G C16G C17G C18G -177.0(19) . . . . ?
C12G C17G C18G C19G 2(2) . . . . ?
C16G C17G C18G C19G 178.8(14) . . . . ?
C17G C18G C19G C10G -2(2) . . . . ?
C11G C10G C19G C18G 1(2) . . . . ?
C8C C10G C19G C18G 179.5(13) . . . . ?
N1D C8D C10H C11H -121.9(8) . . . . ?
C9D C8D C10H C11H 124.0(8) . . . . ?
N1D C8D C10H C19H 50.3(14) . . . . ?
C9D C8D C10H C19H -63.8(14) . . . . ?
C19H C10H C11H C12H -1.0(12) . . . . ?
C8D C10H C11H C12H 171.8(10) . . . . ?
C10H C11H C12H C17H 1.2(11) . . . . ?
C10H C11H C12H C13H -179.9(11) . . . . ?
C17H C12H C13H C14H -3(2) . . . . ?
C11H C12H C13H C14H 177.9(12) . . . . ?
C12H C13H C14H C15H 3(3) . . . . ?
C13H C14H C15H C16H -2(5) . . . . ?
C14H C15H C16H C17H 1(5) . . . . ?
C13H C12H C17H C18H 178.8(13) . . . . ?
C11H C12H C17H C18H -2.4(17) . . . . ?
C13H C12H C17H C16H 2(2) . . . . ?
C11H C12H C17H C16H -179.4(11) . . . . ?
C15H C16H C17H C12H -1(3) . . . . ?
C15H C16H C17H C18H -177(3) . . . . ?
C12H C17H C18H C19H 4(2) . . . . ?
C16H C17H C18H C19H -179.6(15) . . . . ?
C17H C18H C19H C10H -4(2) . . . . ?
C11H C10H C19H C18H 2(2) . . . . ?
C8D C10H C19H C18H -169.9(13) . . . . ?
