#------------------------------------------------------------------------------
#$Date: 2022-06-24 00:58:45 +0300 (Fri, 24 Jun 2022) $
#$Revision: 276199 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/02/7130280.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_7130280
loop_
_publ_author_name
'Wang, Zhen-Hua'
'Wei, Lei'
'Jiao, Ke-Jin'
'Ma, Cong'
'Mei, Tian-Sheng'
_publ_section_title
;
 Nickel-Catalyzed Decarboxylative Cross-Coupling of Indole-3-acetic Acids
 with Aryl Bromides by Convergent Paired Electrolysis
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D2CC02641D
_journal_year                    2022
_chemical_absolute_configuration unk
_chemical_formula_sum            'C19 H16 N2 O'
_chemical_formula_weight         288.34
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2021-12-22 deposited with the CCDC.	2022-06-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 110.115(3)
_cell_angle_gamma                90
_cell_formula_units_Z            12
_cell_length_a                   25.192(2)
_cell_length_b                   5.6061(5)
_cell_length_c                   33.579(3)
_cell_measurement_reflns_used    9898
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      54.344
_cell_measurement_theta_min      4.853
_cell_volume                     4453.1(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      213(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0491
_diffrn_reflns_av_unetI/netI     0.0427
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            75235
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         1.830
_exptl_absorpt_coefficient_mu    0.081
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6865
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.290
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1824
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.155
_refine_diff_density_min         -0.180
_refine_diff_density_rms         0.031
_refine_ls_abs_structure_details
; 
 Flack x determined using 5002 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons and Flack (2004), Acta Cryst. A60, s61). 
;
_refine_ls_abs_structure_Flack   -0.6(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1195
_refine_ls_number_reflns         17400
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0673
_refine_ls_R_factor_gt           0.0446
_refine_ls_shift/su_max          0.029
_refine_ls_shift/su_mean         0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0412P)²+0.7154P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0950
_refine_ls_wR_factor_ref         0.1086
_reflns_Friedel_coverage         0.806
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                13297
_reflns_number_total             17400
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2cc02641d2.cif
_cod_data_source_block           mo_d8v211027_0m
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7130280
_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. 
;
_shelx_estimated_absorpt_t_min   0.984
_shelx_estimated_absorpt_t_max   0.990
_shelxl_version_number           2013-4
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -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
O1 O 0.69567(10) 0.0640(6) 0.24723(8) 0.0462(7) Uani 1 1 d . . . . .
O1A O 0.96210(10) 1.0931(6) 0.91200(8) 0.0489(7) Uani 1 1 d . . . . .
O1B O 0.04824(10) 0.0768(6) 0.58513(9) 0.0502(8) Uani 1 1 d . . . . .
O1C O 0.63181(10) 1.0874(6) 0.58710(8) 0.0442(7) Uani 1 1 d . . . . .
O1D O 0.61560(10) 0.5687(6) 1.07261(8) 0.0473(7) Uani 1 1 d . . . . .
O1E O 0.72329(10) 0.5821(6) 0.75934(9) 0.0483(8) Uani 1 1 d . . . . .
N1 N 0.69285(13) 0.3679(9) 0.20459(11) 0.0522(9) Uani 1 1 d . . . . .
N2 N 0.87052(11) 0.6030(7) 0.53056(10) 0.0434(8) Uani 1 1 d . . . . .
N1A N 0.96082(14) 0.8003(9) 0.95579(11) 0.0595(11) Uani 1 1 d . . . . .
N2A N 0.80498(12) 0.5287(8) 0.63025(10) 0.0479(9) Uani 1 1 d . . . . .
N1B N 0.04365(14) 0.3883(9) 0.54361(11) 0.0550(10) Uani 1 1 d . . . . .
N2B N 0.21284(11) 0.6076(8) 0.86926(10) 0.0475(9) Uani 1 1 d . . . . .
N1C N 0.63855(14) 0.7739(9) 0.62901(11) 0.0530(10) Uani 1 1 d . . . . .
N2C N 0.45311(11) 0.5749(7) 0.30336(9) 0.0404(8) Uani 1 1 d . . . . .
N1D N 0.61318(14) 0.8640(9) 1.11596(11) 0.0543(10) Uani 1 1 d . . . . .
N2D N 0.47203(11) 1.1506(7) 0.79081(9) 0.0388(8) Uani 1 1 d . . . . .
N1E N 0.72362(13) 0.2821(10) 0.71667(11) 0.0555(10) Uani 1 1 d . . . . .
N2E N 0.86989(12) 0.0207(8) 1.04182(10) 0.0494(9) Uani 1 1 d . . . . .
C1 C 0.68047(15) 0.1501(11) 0.20731(13) 0.0515(12) Uani 1 1 d . . . . .
H1 H 0.6621 0.0561 0.1833 0.062 Uiso 1 1 calc R U . . .
C2 C 0.71863(14) 0.4366(9) 0.24646(12) 0.0446(10) Uani 1 1 d . . . . .
H2 H 0.7326 0.5904 0.2553 0.053 Uiso 1 1 calc R U . . .
C3 C 0.72094(12) 0.2544(8) 0.27246(11) 0.0325(8) Uani 1 1 d . . . . .
C4 C 0.74256(12) 0.2198(7) 0.31793(11) 0.0321(8) Uani 1 1 d . . . . .
C5 C 0.77803(12) 0.3893(8) 0.34436(11) 0.0357(9) Uani 1 1 d . . . . .
H5 H 0.7876 0.5272 0.3324 0.043 Uiso 1 1 calc R U . . .
C6 C 0.79933(13) 0.3586(8) 0.38761(11) 0.0370(9) Uani 1 1 d . . . . .
H6 H 0.8232 0.4756 0.4047 0.044 Uiso 1 1 calc R U . . .
C7 C 0.78617(13) 0.1572(8) 0.40640(11) 0.0370(9) Uani 1 1 d . . . . .
C8 C 0.75041(13) -0.0114(8) 0.38008(12) 0.0407(9) Uani 1 1 d . . . . .
H8 H 0.7407 -0.1485 0.3922 0.049 Uiso 1 1 calc R U . . .
C9 C 0.72899(13) 0.0180(8) 0.33681(11) 0.0385(9) Uani 1 1 d . . . . .
H9 H 0.7050 -0.0989 0.3198 0.046 Uiso 1 1 calc R U . . .
C10 C 0.81142(16) 0.1117(9) 0.45347(11) 0.0478(10) Uani 1 1 d . . . . .
H10A H 0.7855 0.0082 0.4616 0.057 Uiso 1 1 calc R U . . .
H10B H 0.8467 0.0229 0.4589 0.057 Uiso 1 1 calc R U . . .
C11 C 0.82389(14) 0.3256(9) 0.48198(11) 0.0426(10) Uani 1 1 d . . . . .
C12 C 0.87561(14) 0.4060(9) 0.50677(11) 0.0458(10) Uani 1 1 d . . . . .
H12 H 0.9101 0.3380 0.5077 0.055 Uiso 1 1 calc R U . . .
C13 C 0.81353(13) 0.6437(8) 0.52096(11) 0.0374(9) Uani 1 1 d . . . . .
C14 C 0.78688(14) 0.8242(9) 0.53648(12) 0.0454(10) Uani 1 1 d . . . . .
H14 H 0.8079 0.9334 0.5571 0.054 Uiso 1 1 calc R U . . .
C15 C 0.72869(15) 0.8337(10) 0.52003(13) 0.0510(11) Uani 1 1 d . . . . .
H15 H 0.7095 0.9518 0.5297 0.061 Uiso 1 1 calc R U . . .
C16 C 0.69773(14) 0.6714(10) 0.48937(13) 0.0521(12) Uani 1 1 d . . . . .
H16 H 0.6581 0.6837 0.4783 0.063 Uiso 1 1 calc R U . . .
C17 C 0.72436(14) 0.4922(10) 0.47486(12) 0.0454(10) Uani 1 1 d . . . . .
H17 H 0.7029 0.3810 0.4548 0.054 Uiso 1 1 calc R U . . .
C18 C 0.78333(13) 0.4786(8) 0.49035(11) 0.0371(9) Uani 1 1 d . . . . .
C19 C 0.91620(14) 0.7449(11) 0.55858(12) 0.0610(13) Uani 1 1 d . . . . .
H19A H 0.9117 0.9096 0.5491 0.091 Uiso 1 1 calc R U . . .
H19B H 0.9520 0.6841 0.5581 0.091 Uiso 1 1 calc R U . . .
H19C H 0.9154 0.7360 0.5872 0.091 Uiso 1 1 calc R U . . .
C1A C 0.97456(16) 1.0145(10) 0.95239(14) 0.0539(12) Uani 1 1 d . . . . .
H1A H 0.9921 1.1118 0.9761 0.065 Uiso 1 1 calc R U . . .
C2A C 0.93680(16) 0.7234(10) 0.91372(13) 0.0539(12) Uani 1 1 d . . . . .
H2A H 0.9222 0.5697 0.9055 0.065 Uiso 1 1 calc R U . . .
C3A C 0.93744(13) 0.8992(8) 0.88671(11) 0.0377(9) Uani 1 1 d . . . . .
C4A C 0.91888(13) 0.9306(8) 0.84128(11) 0.0352(9) Uani 1 1 d . . . . .
C5A C 0.88571(13) 0.7534(8) 0.81507(11) 0.0378(9) Uani 1 1 d . . . . .
H5A H 0.8762 0.6157 0.8271 0.045 Uiso 1 1 calc R U . . .
C6A C 0.86678(14) 0.7801(8) 0.77149(12) 0.0411(9) Uani 1 1 d . . . . .
H6A H 0.8446 0.6596 0.7541 0.049 Uiso 1 1 calc R U . . .
C7A C 0.88021(14) 0.9837(8) 0.75290(12) 0.0396(9) Uani 1 1 d . . . . .
C8A C 0.91385(14) 1.1540(9) 0.77923(12) 0.0450(10) Uani 1 1 d . . . . .
H8A H 0.9241 1.2902 0.7673 0.054 Uiso 1 1 calc R U . . .
C9A C 0.93274(14) 1.1296(8) 0.82257(12) 0.0420(9) Uani 1 1 d . . . . .
H9A H 0.9553 1.2497 0.8397 0.050 Uiso 1 1 calc R U . . .
C10A C 0.85680(17) 1.0290(10) 0.70572(12) 0.0519(11) Uani 1 1 d . . . . .
H10C H 0.8208 1.1135 0.6993 0.062 Uiso 1 1 calc R U . . .
H10D H 0.8828 1.1360 0.6984 0.062 Uiso 1 1 calc R U . . .
C11A C 0.84716(14) 0.8149(9) 0.67766(11) 0.0408(10) Uani 1 1 d . . . . .
C12A C 0.79695(15) 0.7190(9) 0.65265(13) 0.0480(11) Uani 1 1 d . . . . .
H12A H 0.7613 0.7771 0.6511 0.058 Uiso 1 1 calc R U . . .
C13A C 0.86189(13) 0.4888(8) 0.64055(11) 0.0371(9) Uani 1 1 d . . . . .
C14A C 0.89136(15) 0.3183(9) 0.62713(12) 0.0467(10) Uani 1 1 d . . . . .
H14A H 0.8724 0.2042 0.6067 0.056 Uiso 1 1 calc R U . . .
C15A C 0.94893(15) 0.3204(9) 0.64443(12) 0.0508(11) Uani 1 1 d . . . . .
H15A H 0.9697 0.2048 0.6357 0.061 Uiso 1 1 calc R U . . .
C16A C 0.97796(14) 0.4892(10) 0.67470(13) 0.0495(11) Uani 1 1 d . . . . .
H16A H 1.0176 0.4839 0.6862 0.059 Uiso 1 1 calc R U . . .
C17A C 0.94915(14) 0.6632(10) 0.68780(12) 0.0434(10) Uani 1 1 d . . . . .
H17A H 0.9688 0.7777 0.7079 0.052 Uiso 1 1 calc R U . . .
C18A C 0.88981(13) 0.6668(8) 0.67061(11) 0.0357(9) Uani 1 1 d . . . . .
C19A C 0.76089(14) 0.3793(10) 0.60160(13) 0.0641(13) Uani 1 1 d . . . . .
H19D H 0.7242 0.4498 0.5974 0.096 Uiso 1 1 calc R U . . .
H19E H 0.7625 0.2214 0.6138 0.096 Uiso 1 1 calc R U . . .
H19F H 0.7666 0.3673 0.5745 0.096 Uiso 1 1 calc R U . . .
C1B C 0.03036(16) 0.1706(11) 0.54551(14) 0.0562(13) Uani 1 1 d . . . . .
H1B H 0.0098 0.0819 0.5214 0.067 Uiso 1 1 calc R U . . .
C2B C 0.07256(15) 0.4508(9) 0.58549(12) 0.0484(11) Uani 1 1 d . . . . .
H2B H 0.0878 0.6024 0.5947 0.058 Uiso 1 1 calc R U . . .
C3B C 0.07557(13) 0.2627(8) 0.61092(11) 0.0366(9) Uani 1 1 d . . . . .
C4B C 0.09877(12) 0.2213(8) 0.65625(11) 0.0335(8) Uani 1 1 d . . . . .
C5B C 0.13448(13) 0.3896(8) 0.68295(11) 0.0380(9) Uani 1 1 d . . . . .
H5B H 0.1446 0.5272 0.6713 0.046 Uiso 1 1 calc R U . . .
C6B C 0.15492(14) 0.3563(8) 0.72605(11) 0.0391(9) Uani 1 1 d . . . . .
H6B H 0.1783 0.4734 0.7435 0.047 Uiso 1 1 calc R U . . .
C7B C 0.14175(14) 0.1526(8) 0.74456(12) 0.0413(10) Uani 1 1 d . . . . .
C8B C 0.10638(15) -0.0142(9) 0.71775(12) 0.0451(10) Uani 1 1 d . . . . .
H8B H 0.0965 -0.1522 0.7295 0.054 Uiso 1 1 calc R U . . .
C9B C 0.08539(14) 0.0168(8) 0.67449(12) 0.0421(10) Uani 1 1 d . . . . .
H9B H 0.0619 -0.1004 0.6571 0.051 Uiso 1 1 calc R U . . .
C10B C 0.16562(16) 0.1108(9) 0.79179(12) 0.0521(11) Uani 1 1 d . . . . .
H10E H 0.1406 -0.0011 0.7992 0.063 Uiso 1 1 calc R U . . .
H10F H 0.2024 0.0321 0.7983 0.063 Uiso 1 1 calc R U . . .
C11B C 0.17364(15) 0.3238(9) 0.82011(12) 0.0441(10) Uani 1 1 d . . . . .
C12B C 0.22235(15) 0.4121(9) 0.84704(12) 0.0510(11) Uani 1 1 d . . . . .
H12B H 0.2583 0.3497 0.8505 0.061 Uiso 1 1 calc R U . . .
C13B C 0.15538(13) 0.6404(8) 0.85574(11) 0.0388(9) Uani 1 1 d . . . . .
C14B C 0.12495(15) 0.8181(9) 0.86807(12) 0.0474(10) Uani 1 1 d . . . . .
H14B H 0.1432 0.9309 0.8890 0.057 Uiso 1 1 calc R U . . .
C15B C 0.06751(15) 0.8198(10) 0.84820(13) 0.0525(12) Uani 1 1 d . . . . .
H15B H 0.0457 0.9355 0.8558 0.063 Uiso 1 1 calc R U . . .
C16B C 0.04074(15) 0.6536(11) 0.81693(13) 0.0524(12) Uani 1 1 d . . . . .
H16B H 0.0013 0.6609 0.8035 0.063 Uiso 1 1 calc R U . . .
C17B C 0.07098(14) 0.4777(10) 0.80512(12) 0.0472(11) Uani 1 1 d . . . . .
H17B H 0.0523 0.3645 0.7844 0.057 Uiso 1 1 calc R U . . .
C18B C 0.12956(14) 0.4715(8) 0.82454(11) 0.0378(9) Uani 1 1 d . . . . .
C19B C 0.25511(15) 0.7555(11) 0.89947(13) 0.0699(14) Uani 1 1 d . . . . .
H19G H 0.2520 0.9179 0.8890 0.105 Uiso 1 1 calc R U . . .
H19H H 0.2925 0.6941 0.9032 0.105 Uiso 1 1 calc R U . . .
H19I H 0.2491 0.7533 0.9265 0.105 Uiso 1 1 calc R U . . .
C1C C 0.65002(15) 0.9962(10) 0.62671(13) 0.0470(11) Uani 1 1 d . . . . .
H1C H 0.6695 1.0878 0.6507 0.056 Uiso 1 1 calc R U . . .
C2C C 0.60923(15) 0.7111(9) 0.58709(12) 0.0466(11) Uani 1 1 d . . . . .
H2C H 0.5945 0.5585 0.5781 0.056 Uiso 1 1 calc R U . . .
C3C C 0.60486(12) 0.8990(8) 0.56131(11) 0.0359(9) Uani 1 1 d . . . . .
C4C C 0.58122(12) 0.9426(7) 0.51598(11) 0.0331(8) Uani 1 1 d . . . . .
C5C C 0.54477(12) 0.7742(8) 0.48983(11) 0.0349(8) Uani 1 1 d . . . . .
H5C H 0.5353 0.6362 0.5018 0.042 Uiso 1 1 calc R U . . .
C6C C 0.52244(14) 0.8085(8) 0.44655(11) 0.0382(9) Uani 1 1 d . . . . .
H6C H 0.4981 0.6932 0.4294 0.046 Uiso 1 1 calc R U . . .
C7C C 0.53559(14) 1.0120(8) 0.42804(11) 0.0363(9) Uani 1 1 d . . . . .
C8C C 0.57199(14) 1.1779(8) 0.45437(12) 0.0412(9) Uani 1 1 d . . . . .
H8C H 0.5816 1.3156 0.4423 0.049 Uiso 1 1 calc R U . . .
C9C C 0.59434(14) 1.1461(8) 0.49748(12) 0.0389(9) Uani 1 1 d . . . . .
H9C H 0.6186 1.2620 0.5146 0.047 Uiso 1 1 calc R U . . .
C10C C 0.51084(15) 1.0634(9) 0.38088(11) 0.0433(10) Uani 1 1 d . . . . .
H10G H 0.4754 1.1516 0.3753 0.052 Uiso 1 1 calc R U . . .
H10H H 0.5370 1.1678 0.3732 0.052 Uiso 1 1 calc R U . . .
C11C C 0.49900(14) 0.8493(8) 0.35231(11) 0.0369(9) Uani 1 1 d . . . . .
C12C C 0.44737(14) 0.7654(9) 0.32652(11) 0.0431(10) Uani 1 1 d . . . . .
H12C H 0.4125 0.8315 0.3251 0.052 Uiso 1 1 calc R U . . .
C13C C 0.50968(13) 0.5238(8) 0.31414(10) 0.0340(9) Uani 1 1 d . . . . .
C14C C 0.53706(14) 0.3514(9) 0.29939(11) 0.0410(9) Uani 1 1 d . . . . .
H14C H 0.5166 0.2441 0.2781 0.049 Uiso 1 1 calc R U . . .
C15C C 0.59521(14) 0.3396(10) 0.31653(12) 0.0463(11) Uani 1 1 d . . . . .
H15C H 0.6146 0.2209 0.3072 0.056 Uiso 1 1 calc R U . . .
C16C C 0.62587(15) 0.5021(10) 0.34768(13) 0.0483(11) Uani 1 1 d . . . . .
H16C H 0.6655 0.4900 0.3589 0.058 Uiso 1 1 calc R U . . .
C17C C 0.59925(13) 0.6790(9) 0.36211(11) 0.0414(10) Uani 1 1 d . . . . .
H17C H 0.6202 0.7873 0.3830 0.050 Uiso 1 1 calc R U . . .
C18C C 0.54005(13) 0.6940(8) 0.34493(10) 0.0334(9) Uani 1 1 d . . . . .
C19C C 0.40805(13) 0.4322(9) 0.27425(11) 0.0505(11) Uani 1 1 d . . . . .
H19J H 0.4152 0.4114 0.2478 0.076 Uiso 1 1 calc R U . . .
H19K H 0.3721 0.5127 0.2687 0.076 Uiso 1 1 calc R U . . .
H19L H 0.4068 0.2774 0.2868 0.076 Uiso 1 1 calc R U . . .
C1D C 0.62766(16) 0.6466(11) 1.11293(14) 0.0523(12) Uani 1 1 d . . . . .
H1D H 0.6451 0.5499 1.1367 0.063 Uiso 1 1 calc R U . . .
C2D C 0.58954(15) 0.9395(9) 1.07443(12) 0.0493(11) Uani 1 1 d . . . . .
H2D H 0.5749 1.0929 1.0660 0.059 Uiso 1 1 calc R U . . .
C3D C 0.59050(13) 0.7610(8) 1.04781(11) 0.0365(9) Uani 1 1 d . . . . .
C4D C 0.57219(13) 0.7317(7) 1.00180(11) 0.0329(8) Uani 1 1 d . . . . .
C5D C 0.53999(13) 0.9084(8) 0.97541(11) 0.0377(9) Uani 1 1 d . . . . .
H5D H 0.5303 1.0462 0.9873 0.045 Uiso 1 1 calc R U . . .
C6D C 0.52216(14) 0.8833(8) 0.93199(11) 0.0401(9) Uani 1 1 d . . . . .
H6D H 0.5005 1.0049 0.9146 0.048 Uiso 1 1 calc R U . . .
C7D C 0.53560(14) 0.6816(8) 0.91339(12) 0.0412(9) Uani 1 1 d . . . . .
C8D C 0.56862(15) 0.5085(8) 0.94009(12) 0.0455(10) Uani 1 1 d . . . . .
H8D H 0.5791 0.3726 0.9282 0.055 Uiso 1 1 calc R U . . .
C9D C 0.58647(15) 0.5301(8) 0.98362(12) 0.0432(10) Uani 1 1 d . . . . .
H9D H 0.6083 0.4087 1.0010 0.052 Uiso 1 1 calc R U . . .
C10D C 0.51274(17) 0.6426(9) 0.86597(11) 0.0507(11) Uani 1 1 d . . . . .
H10I H 0.5369 0.5257 0.8588 0.061 Uiso 1 1 calc R U . . .
H10J H 0.4750 0.5719 0.8585 0.061 Uiso 1 1 calc R U . . .
C11D C 0.50845(15) 0.8604(9) 0.83867(11) 0.0426(10) Uani 1 1 d . . . . .
C12D C 0.46066(15) 0.9572(10) 0.81218(12) 0.0459(11) Uani 1 1 d . . . . .
H12D H 0.4242 0.9009 0.8086 0.055 Uiso 1 1 calc R U . . .
C13D C 0.53006(13) 1.1743(8) 0.80465(11) 0.0355(9) Uani 1 1 d . . . . .
C14D C 0.56227(14) 1.3469(9) 0.79338(12) 0.0427(10) Uani 1 1 d . . . . .
H14D H 0.5454 1.4631 0.7727 0.051 Uiso 1 1 calc R U . . .
C15D C 0.61986(15) 1.3390(10) 0.81391(13) 0.0520(12) Uani 1 1 d . . . . .
H15D H 0.6430 1.4529 0.8073 0.062 Uiso 1 1 calc R U . . .
C16D C 0.64438(15) 1.1655(11) 0.84418(14) 0.0587(13) Uani 1 1 d . . . . .
H16D H 0.6838 1.1654 0.8579 0.070 Uiso 1 1 calc R U . . .
C17D C 0.61229(15) 0.9938(10) 0.85455(12) 0.0493(11) Uani 1 1 d . . . . .
H17D H 0.6296 0.8755 0.8747 0.059 Uiso 1 1 calc R U . . .
C18D C 0.55408(14) 0.9982(8) 0.83490(11) 0.0376(9) Uani 1 1 d . . . . .
C19D C 0.43137(14) 1.3023(10) 0.76130(11) 0.0522(11) Uani 1 1 d . . . . .
H19M H 0.4373 1.4658 0.7713 0.078 Uiso 1 1 calc R U . . .
H19N H 0.3935 1.2521 0.7589 0.078 Uiso 1 1 calc R U . . .
H19O H 0.4358 1.2915 0.7338 0.078 Uiso 1 1 calc R U . . .
C1E C 0.70921(16) 0.4966(10) 0.71932(13) 0.0482(11) Uani 1 1 d . . . . .
H1E H 0.6902 0.5893 0.6953 0.058 Uiso 1 1 calc R U . . .
C2E C 0.74988(14) 0.2147(9) 0.75885(12) 0.0474(11) Uani 1 1 d . . . . .
H2E H 0.7654 0.0630 0.7677 0.057 Uiso 1 1 calc R U . . .
C3E C 0.75018(12) 0.3930(8) 0.78500(11) 0.0347(9) Uani 1 1 d . . . . .
C4E C 0.77007(12) 0.4285(8) 0.83048(11) 0.0336(9) Uani 1 1 d . . . . .
C5E C 0.80331(12) 0.2539(8) 0.85726(11) 0.0352(8) Uani 1 1 d . . . . .
H5E H 0.8132 0.1160 0.8455 0.042 Uiso 1 1 calc R U . . .
C6E C 0.82186(13) 0.2806(8) 0.90074(11) 0.0399(9) Uani 1 1 d . . . . .
H6E H 0.8438 0.1598 0.9182 0.048 Uiso 1 1 calc R U . . .
C7E C 0.80859(14) 0.4841(8) 0.91916(12) 0.0415(9) Uani 1 1 d . . . . .
C8E C 0.77506(14) 0.6561(9) 0.89251(12) 0.0448(10) Uani 1 1 d . . . . .
H8E H 0.7652 0.7937 0.9044 0.054 Uiso 1 1 calc R U . . .
C9E C 0.75585(14) 0.6299(9) 0.84898(12) 0.0415(9) Uani 1 1 d . . . . .
H9E H 0.7330 0.7489 0.8317 0.050 Uiso 1 1 calc R U . . .
C10E C 0.83103(18) 0.5277(10) 0.96645(12) 0.0601(13) Uani 1 1 d . . . . .
H10K H 0.8688 0.5980 0.9740 0.072 Uiso 1 1 calc R U . . .
H10L H 0.8066 0.6450 0.9733 0.072 Uiso 1 1 calc R U . . .
C11E C 0.83466(15) 0.3102(9) 0.99328(12) 0.0453(10) Uani 1 1 d . . . . .
C12E C 0.88265(15) 0.2079(9) 1.02136(12) 0.0484(11) Uani 1 1 d . . . . .
H12E H 0.9196 0.2614 1.0258 0.058 Uiso 1 1 calc R U . . .
C13E C 0.81253(13) -0.0099(8) 1.02743(11) 0.0392(9) Uani 1 1 d . . . . .
C14E C 0.77968(15) -0.1762(9) 1.03787(13) 0.0509(11) Uani 1 1 d . . . . .
H14E H 0.7958 -0.2920 1.0588 0.061 Uiso 1 1 calc R U . . .
C15E C 0.72269(15) -0.1682(10) 1.01687(13) 0.0565(12) Uani 1 1 d . . . . .
H15E H 0.6994 -0.2817 1.0234 0.068 Uiso 1 1 calc R U . . .
C16E C 0.69789(15) 0.0047(11) 0.98586(14) 0.0564(12) Uani 1 1 d . . . . .
H16E H 0.6586 0.0035 0.9718 0.068 Uiso 1 1 calc R U . . .
C17E C 0.73028(14) 0.1761(10) 0.97573(12) 0.0473(10) Uani 1 1 d . . . . .
H17E H 0.7134 0.2931 0.9552 0.057 Uiso 1 1 calc R U . . .
C18E C 0.78895(13) 0.1720(8) 0.99669(11) 0.0388(9) Uani 1 1 d . . . . .
C19E C 0.91024(15) -0.1343(11) 1.07264(13) 0.0647(13) Uani 1 1 d . . . . .
H19P H 0.9481 -0.0705 1.0793 0.097 Uiso 1 1 calc R U . . .
H19Q H 0.9086 -0.2931 1.0608 0.097 Uiso 1 1 calc R U . . .
H19R H 0.9008 -0.1422 1.0983 0.097 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 O1 C3 104.3(4) . . ?
C1A O1A C3A 105.0(4) . . ?
C1B O1B C3B 104.4(4) . . ?
C1C O1C C3C 104.7(4) . . ?
C1D O1D C3D 104.5(4) . . ?
C1E O1E C3E 104.6(4) . . ?
C1 N1 C2 103.6(4) . . ?
C13 N2 C12 106.9(3) . . ?
C13 N2 C19 126.3(4) . . ?
C12 N2 C19 126.7(3) . . ?
C1A N1A C2A 103.8(4) . . ?
C12A N2A C13A 109.3(4) . . ?
C12A N2A C19A 126.2(3) . . ?
C13A N2A C19A 124.4(4) . . ?
C1B N1B C2B 104.3(4) . . ?
C13B N2B C12B 106.5(3) . . ?
C13B N2B C19B 126.3(4) . . ?
C12B N2B C19B 127.2(3) . . ?
C1C N1C C2C 103.7(4) . . ?
C12C N2C C13C 108.5(3) . . ?
C12C N2C C19C 127.2(3) . . ?
C13C N2C C19C 124.1(4) . . ?
C1D N1D C2D 104.2(4) . . ?
C13D N2D C12D 106.6(3) . . ?
C13D N2D C19D 126.7(4) . . ?
C12D N2D C19D 126.7(3) . . ?
C1E N1E C2E 103.5(4) . . ?
C12E N2E C13E 108.9(4) . . ?
C12E N2E C19E 126.3(3) . . ?
C13E N2E C19E 124.7(4) . . ?
N1 C1 O1 115.0(4) . . ?
N1 C1 H1 122.5 . . ?
O1 C1 H1 122.5 . . ?
C3 C2 N1 110.6(4) . . ?
C3 C2 H2 124.7 . . ?
N1 C2 H2 124.7 . . ?
C2 C3 O1 106.6(3) . . ?
C2 C3 C4 135.3(4) . . ?
O1 C3 C4 118.2(4) . . ?
C5 C4 C9 117.8(3) . . ?
C5 C4 C3 120.4(4) . . ?
C9 C4 C3 121.7(4) . . ?
C6 C5 C4 121.2(4) . . ?
C6 C5 H5 119.4 . . ?
C4 C5 H5 119.4 . . ?
C5 C6 C7 121.0(4) . . ?
C5 C6 H6 119.5 . . ?
C7 C6 H6 119.5 . . ?
C6 C7 C8 117.9(3) . . ?
C6 C7 C10 122.2(4) . . ?
C8 C7 C10 119.9(4) . . ?
C9 C8 C7 121.5(4) . . ?
C9 C8 H8 119.2 . . ?
C7 C8 H8 119.2 . . ?
C8 C9 C4 120.6(4) . . ?
C8 C9 H9 119.7 . . ?
C4 C9 H9 119.7 . . ?
C11 C10 C7 117.0(4) . . ?
C11 C10 H10A 108.0 . . ?
C7 C10 H10A 108.0 . . ?
C11 C10 H10B 108.0 . . ?
C7 C10 H10B 108.0 . . ?
H10A C10 H10B 107.3 . . ?
C12 C11 C18 106.2(4) . . ?
C12 C11 C10 127.0(4) . . ?
C18 C11 C10 126.6(3) . . ?
C11 C12 N2 110.8(3) . . ?
C11 C12 H12 124.6 . . ?
N2 C12 H12 124.6 . . ?
N2 C13 C18 108.8(4) . . ?
N2 C13 C14 128.5(4) . . ?
C18 C13 C14 122.6(3) . . ?
C15 C14 C13 117.1(4) . . ?
C15 C14 H14 121.4 . . ?
C13 C14 H14 121.4 . . ?
C14 C15 C16 121.2(4) . . ?
C14 C15 H15 119.4 . . ?
C16 C15 H15 119.4 . . ?
C17 C16 C15 121.1(3) . . ?
C17 C16 H16 119.4 . . ?
C15 C16 H16 119.4 . . ?
C16 C17 C18 119.4(4) . . ?
C16 C17 H17 120.3 . . ?
C18 C17 H17 120.3 . . ?
C17 C18 C13 118.5(4) . . ?
C17 C18 C11 134.3(4) . . ?
C13 C18 C11 107.2(3) . . ?
N2 C19 H19A 109.5 . . ?
N2 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
N2 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N1A C1A O1A 115.0(5) . . ?
N1A C1A H1A 122.5 . . ?
O1A C1A H1A 122.5 . . ?
C3A C2A N1A 110.7(5) . . ?
C3A C2A H2A 124.6 . . ?
N1A C2A H2A 124.6 . . ?
C2A C3A O1A 105.6(3) . . ?
C2A C3A C4A 136.7(4) . . ?
O1A C3A C4A 117.7(4) . . ?
C9A C4A C5A 118.5(3) . . ?
C9A C4A C3A 122.5(4) . . ?
C5A C4A C3A 119.0(4) . . ?
C6A C5A C4A 120.2(4) . . ?
C6A C5A H5A 119.9 . . ?
C4A C5A H5A 119.9 . . ?
C5A C6A C7A 120.8(4) . . ?
C5A C6A H6A 119.6 . . ?
C7A C6A H6A 119.6 . . ?
C8A C7A C6A 118.0(4) . . ?
C8A C7A C10A 119.3(4) . . ?
C6A C7A C10A 122.6(4) . . ?
C9A C8A C7A 121.6(4) . . ?
C9A C8A H8A 119.2 . . ?
C7A C8A H8A 119.2 . . ?
C8A C9A C4A 120.8(4) . . ?
C8A C9A H9A 119.6 . . ?
C4A C9A H9A 119.6 . . ?
C11A C10A C7A 116.5(4) . . ?
C11A C10A H10C 108.2 . . ?
C7A C10A H10C 108.2 . . ?
C11A C10A H10D 108.2 . . ?
C7A C10A H10D 108.2 . . ?
H10C C10A H10D 107.3 . . ?
C12A C11A C18A 104.9(4) . . ?
C12A C11A C10A 128.3(4) . . ?
C18A C11A C10A 126.8(3) . . ?
N2A C12A C11A 111.5(3) . . ?
N2A C12A H12A 124.2 . . ?
C11A C12A H12A 124.2 . . ?
N2A C13A C14A 131.6(4) . . ?
N2A C13A C18A 106.5(4) . . ?
C14A C13A C18A 121.9(3) . . ?
C15A C14A C13A 117.9(4) . . ?
C15A C14A H14A 121.0 . . ?
C13A C14A H14A 121.0 . . ?
C14A C15A C16A 122.0(4) . . ?
C14A C15A H15A 119.0 . . ?
C16A C15A H15A 119.0 . . ?
C17A C16A C15A 120.7(3) . . ?
C17A C16A H16A 119.6 . . ?
C15A C16A H16A 119.6 . . ?
C16A C17A C18A 118.9(4) . . ?
C16A C17A H17A 120.6 . . ?
C18A C17A H17A 120.6 . . ?
C17A C18A C13A 118.6(4) . . ?
C17A C18A C11A 133.6(4) . . ?
C13A C18A C11A 107.8(3) . . ?
N2A C19A H19D 109.5 . . ?
N2A C19A H19E 109.5 . . ?
H19D C19A H19E 109.5 . . ?
N2A C19A H19F 109.5 . . ?
H19D C19A H19F 109.5 . . ?
H19E C19A H19F 109.5 . . ?
N1B C1B O1B 114.6(4) . . ?
N1B C1B H1B 122.7 . . ?
O1B C1B H1B 122.7 . . ?
C3B C2B N1B 110.0(4) . . ?
C3B C2B H2B 125.0 . . ?
N1B C2B H2B 125.0 . . ?
C2B C3B O1B 106.7(3) . . ?
C2B C3B C4B 135.1(4) . . ?
O1B C3B C4B 118.2(4) . . ?
C9B C4B C5B 118.2(3) . . ?
C9B C4B C3B 121.5(4) . . ?
C5B C4B C3B 120.3(4) . . ?
C6B C5B C4B 120.7(4) . . ?
C6B C5B H5B 119.6 . . ?
C4B C5B H5B 119.6 . . ?
C5B C6B C7B 121.4(4) . . ?
C5B C6B H6B 119.3 . . ?
C7B C6B H6B 119.3 . . ?
C8B C7B C6B 117.4(4) . . ?
C8B C7B C10B 120.8(4) . . ?
C6B C7B C10B 121.7(4) . . ?
C9B C8B C7B 121.9(4) . . ?
C9B C8B H8B 119.1 . . ?
C7B C8B H8B 119.1 . . ?
C8B C9B C4B 120.3(4) . . ?
C8B C9B H9B 119.8 . . ?
C4B C9B H9B 119.8 . . ?
C11B C10B C7B 117.5(4) . . ?
C11B C10B H10E 107.9 . . ?
C7B C10B H10E 107.9 . . ?
C11B C10B H10F 107.9 . . ?
C7B C10B H10F 107.9 . . ?
H10E C10B H10F 107.2 . . ?
C12B C11B C18B 106.1(4) . . ?
C12B C11B C10B 127.9(4) . . ?
C18B C11B C10B 125.9(4) . . ?
C11B C12B N2B 111.4(3) . . ?
C11B C12B H12B 124.3 . . ?
N2B C12B H12B 124.3 . . ?
N2B C13B C18B 108.9(4) . . ?
N2B C13B C14B 128.2(4) . . ?
C18B C13B C14B 122.8(3) . . ?
C15B C14B C13B 117.0(4) . . ?
C15B C14B H14B 121.5 . . ?
C13B C14B H14B 121.5 . . ?
C14B C15B C16B 121.3(4) . . ?
C14B C15B H15B 119.4 . . ?
C16B C15B H15B 119.4 . . ?
C17B C16B C15B 121.4(3) . . ?
C17B C16B H16B 119.3 . . ?
C15B C16B H16B 119.3 . . ?
C16B C17B C18B 118.8(4) . . ?
C16B C17B H17B 120.6 . . ?
C18B C17B H17B 120.6 . . ?
C17B C18B C13B 118.6(4) . . ?
C17B C18B C11B 134.4(4) . . ?
C13B C18B C11B 107.0(3) . . ?
N2B C19B H19G 109.5 . . ?
N2B C19B H19H 109.5 . . ?
H19G C19B H19H 109.5 . . ?
N2B C19B H19I 109.5 . . ?
H19G C19B H19I 109.5 . . ?
H19H C19B H19I 109.5 . . ?
N1C C1C O1C 114.8(4) . . ?
N1C C1C H1C 122.6 . . ?
O1C C1C H1C 122.6 . . ?
C3C C2C N1C 110.5(4) . . ?
C3C C2C H2C 124.7 . . ?
N1C C2C H2C 124.7 . . ?
C2C C3C O1C 106.3(3) . . ?
C2C C3C C4C 136.1(4) . . ?
O1C C3C C4C 117.6(4) . . ?
C9C C4C C5C 118.6(3) . . ?
C9C C4C C3C 122.1(4) . . ?
C5C C4C C3C 119.3(4) . . ?
C6C C5C C4C 120.7(4) . . ?
C6C C5C H5C 119.7 . . ?
C4C C5C H5C 119.7 . . ?
C5C C6C C7C 120.7(4) . . ?
C5C C6C H6C 119.6 . . ?
C7C C6C H6C 119.6 . . ?
C8C C7C C6C 118.1(3) . . ?
C8C C7C C10C 118.8(4) . . ?
C6C C7C C10C 123.1(4) . . ?
C9C C8C C7C 121.7(4) . . ?
C9C C8C H8C 119.1 . . ?
C7C C8C H8C 119.1 . . ?
C8C C9C C4C 120.2(4) . . ?
C8C C9C H9C 119.9 . . ?
C4C C9C H9C 119.9 . . ?
C11C C10C C7C 115.8(4) . . ?
C11C C10C H10G 108.3 . . ?
C7C C10C H10G 108.3 . . ?
C11C C10C H10H 108.3 . . ?
C7C C10C H10H 108.3 . . ?
H10G C10C H10H 107.4 . . ?
C12C C11C C18C 105.4(4) . . ?
C12C C11C C10C 127.8(3) . . ?
C18C C11C C10C 126.7(3) . . ?
N2C C12C C11C 111.5(3) . . ?
N2C C12C H12C 124.3 . . ?
C11C C12C H12C 124.3 . . ?
N2C C13C C14C 130.9(4) . . ?
N2C C13C C18C 107.6(3) . . ?
C14C C13C C18C 121.5(3) . . ?
C13C C14C C15C 118.4(4) . . ?
C13C C14C H14C 120.8 . . ?
C15C C14C H14C 120.8 . . ?
C14C C15C C16C 120.9(4) . . ?
C14C C15C H15C 119.6 . . ?
C16C C15C H15C 119.5 . . ?
C17C C16C C15C 121.4(3) . . ?
C17C C16C H16C 119.3 . . ?
C15C C16C H16C 119.3 . . ?
C16C C17C C18C 118.4(4) . . ?
C16C C17C H17C 120.8 . . ?
C18C C17C H17C 120.8 . . ?
C17C C18C C13C 119.2(4) . . ?
C17C C18C C11C 133.7(4) . . ?
C13C C18C C11C 107.0(3) . . ?
N2C C19C H19J 109.5 . . ?
N2C C19C H19K 109.5 . . ?
H19J C19C H19K 109.5 . . ?
N2C C19C H19L 109.5 . . ?
H19J C19C H19L 109.5 . . ?
H19K C19C H19L 109.5 . . ?
N1D C1D O1D 114.4(5) . . ?
N1D C1D H1D 122.8 . . ?
O1D C1D H1D 122.8 . . ?
C3D C2D N1D 110.0(4) . . ?
C3D C2D H2D 125.0 . . ?
N1D C2D H2D 125.0 . . ?
C2D C3D O1D 106.8(3) . . ?
C2D C3D C4D 135.5(4) . . ?
O1D C3D C4D 117.6(3) . . ?
C9D C4D C5D 118.8(3) . . ?
C9D C4D C3D 121.4(4) . . ?
C5D C4D C3D 119.8(3) . . ?
C6D C5D C4D 120.6(4) . . ?
C6D C5D H5D 119.7 . . ?
C4D C5D H5D 119.7 . . ?
C5D C6D C7D 121.2(4) . . ?
C5D C6D H6D 119.4 . . ?
C7D C6D H6D 119.4 . . ?
C8D C7D C6D 117.6(4) . . ?
C8D C7D C10D 120.4(4) . . ?
C6D C7D C10D 121.9(4) . . ?
C9D C8D C7D 121.9(4) . . ?
C9D C8D H8D 119.1 . . ?
C7D C8D H8D 119.1 . . ?
C8D C9D C4D 119.9(4) . . ?
C8D C9D H9D 120.1 . . ?
C4D C9D H9D 120.1 . . ?
C11D C10D C7D 116.4(4) . . ?
C11D C10D H10I 108.2 . . ?
C7D C10D H10I 108.2 . . ?
C11D C10D H10J 108.2 . . ?
C7D C10D H10J 108.2 . . ?
H10I C10D H10J 107.3 . . ?
C12D C11D C18D 106.8(4) . . ?
C12D C11D C10D 126.2(4) . . ?
C18D C11D C10D 126.9(4) . . ?
C11D C12D N2D 111.2(3) . . ?
C11D C12D H12D 124.4 . . ?
N2D C12D H12D 124.4 . . ?
N2D C13D C14D 128.5(4) . . ?
N2D C13D C18D 108.7(4) . . ?
C14D C13D C18D 122.7(3) . . ?
C15D C14D C13D 116.9(4) . . ?
C15D C14D H14D 121.5 . . ?
C13D C14D H14D 121.5 . . ?
C14D C15D C16D 121.1(4) . . ?
C14D C15D H15D 119.5 . . ?
C16D C15D H15D 119.5 . . ?
C17D C16D C15D 121.5(4) . . ?
C17D C16D H16D 119.2 . . ?
C15D C16D H16D 119.2 . . ?
C16D C17D C18D 119.0(4) . . ?
C16D C17D H17D 120.5 . . ?
C18D C17D H17D 120.5 . . ?
C17D C18D C13D 118.8(4) . . ?
C17D C18D C11D 134.5(4) . . ?
C13D C18D C11D 106.7(3) . . ?
N2D C19D H19M 109.5 . . ?
N2D C19D H19N 109.5 . . ?
H19M C19D H19N 109.5 . . ?
N2D C19D H19O 109.5 . . ?
H19M C19D H19O 109.5 . . ?
H19N C19D H19O 109.5 . . ?
N1E C1E O1E 114.9(4) . . ?
N1E C1E H1E 122.5 . . ?
O1E C1E H1E 122.5 . . ?
C3E C2E N1E 111.1(4) . . ?
C3E C2E H2E 124.4 . . ?
N1E C2E H2E 124.4 . . ?
C2E C3E O1E 105.9(3) . . ?
C2E C3E C4E 136.2(4) . . ?
O1E C3E C4E 117.9(4) . . ?
C9E C4E C5E 118.0(3) . . ?
C9E C4E C3E 122.2(4) . . ?
C5E C4E C3E 119.7(4) . . ?
C6E C5E C4E 121.0(4) . . ?
C6E C5E H5E 119.5 . . ?
C4E C5E H5E 119.5 . . ?
C5E C6E C7E 120.9(4) . . ?
C5E C6E H6E 119.5 . . ?
C7E C6E H6E 119.6 . . ?
C8E C7E C6E 118.0(4) . . ?
C8E C7E C10E 119.4(4) . . ?
C6E C7E C10E 122.6(4) . . ?
C9E C8E C7E 121.6(4) . . ?
C9E C8E H8E 119.2 . . ?
C7E C8E H8E 119.2 . . ?
C8E C9E C4E 120.5(4) . . ?
C8E C9E H9E 119.7 . . ?
C4E C9E H9E 119.7 . . ?
C11E C10E C7E 115.1(4) . . ?
C11E C10E H10K 108.5 . . ?
C7E C10E H10K 108.5 . . ?
C11E C10E H10L 108.5 . . ?
C7E C10E H10L 108.5 . . ?
H10K C10E H10L 107.5 . . ?
C12E C11E C18E 105.2(4) . . ?
C12E C11E C10E 127.4(4) . . ?
C18E C11E C10E 127.3(4) . . ?
N2E C12E C11E 111.4(3) . . ?
N2E C12E H12E 124.3 . . ?
C11E C12E H12E 124.3 . . ?
N2E C13E C14E 130.7(4) . . ?
N2E C13E C18E 107.0(4) . . ?
C14E C13E C18E 122.2(3) . . ?
C15E C14E C13E 117.8(4) . . ?
C15E C14E H14E 121.1 . . ?
C13E C14E H14E 121.1 . . ?
C14E C15E C16E 121.8(4) . . ?
C14E C15E H15E 119.1 . . ?
C16E C15E H15E 119.1 . . ?
C17E C16E C15E 121.0(4) . . ?
C17E C16E H16E 119.5 . . ?
C15E C16E H16E 119.5 . . ?
C16E C17E C18E 118.5(4) . . ?
C16E C17E H17E 120.8 . . ?
C18E C17E H17E 120.8 . . ?
C17E C18E C11E 133.8(4) . . ?
C17E C18E C13E 118.7(4) . . ?
C11E C18E C13E 107.4(3) . . ?
N2E C19E H19P 109.5 . . ?
N2E C19E H19Q 109.5 . . ?
H19P C19E H19Q 109.5 . . ?
N2E C19E H19R 109.5 . . ?
H19P C19E H19R 109.5 . . ?
H19Q C19E H19R 109.5 . . ?
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
O1 C1 1.350(5) . ?
O1 C3 1.375(5) . ?
O1A C1A 1.356(5) . ?
O1A C3A 1.388(5) . ?
O1B C1B 1.355(5) . ?
O1B C3B 1.378(5) . ?
O1C C1C 1.350(5) . ?
O1C C3C 1.386(5) . ?
O1D C1D 1.354(5) . ?
O1D C3D 1.376(5) . ?
O1E C1E 1.354(5) . ?
O1E C3E 1.387(5) . ?
N1 C1 1.271(7) . ?
N1 C2 1.385(5) . ?
N2 C13 1.378(4) . ?
N2 C12 1.395(6) . ?
N2 C19 1.448(5) . ?
N1A C1A 1.266(7) . ?
N1A C2A 1.400(5) . ?
N2A C12A 1.360(6) . ?
N2A C13A 1.373(4) . ?
N2A C19A 1.458(5) . ?
N1B C1B 1.273(7) . ?
N1B C2B 1.388(5) . ?
N2B C13B 1.372(4) . ?
N2B C12B 1.393(6) . ?
N2B C19B 1.452(6) . ?
N1C C1C 1.287(7) . ?
N1C C2C 1.391(5) . ?
N2C C12C 1.357(6) . ?
N2C C13C 1.374(4) . ?
N2C C19C 1.456(5) . ?
N1D C1D 1.286(7) . ?
N1D C2D 1.381(5) . ?
N2D C13D 1.380(4) . ?
N2D C12D 1.383(6) . ?
N2D C19D 1.434(5) . ?
N1E C1E 1.268(7) . ?
N1E C2E 1.393(5) . ?
N2E C12E 1.352(6) . ?
N2E C13E 1.368(4) . ?
N2E C19E 1.462(6) . ?
C1 H1 0.9400 . ?
C2 C3 1.332(6) . ?
C2 H2 0.9400 . ?
C3 C4 1.447(5) . ?
C4 C5 1.394(5) . ?
C4 C9 1.396(6) . ?
C5 C6 1.375(5) . ?
C5 H5 0.9400 . ?
C6 C7 1.388(6) . ?
C6 H6 0.9400 . ?
C7 C8 1.392(6) . ?
C7 C10 1.509(5) . ?
C8 C9 1.375(5) . ?
C8 H8 0.9400 . ?
C9 H9 0.9400 . ?
C10 C11 1.499(6) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C11 C12 1.359(5) . ?
C11 C18 1.434(5) . ?
C12 H12 0.9400 . ?
C13 C18 1.398(6) . ?
C13 C14 1.410(6) . ?
C14 C15 1.378(5) . ?
C14 H14 0.9400 . ?
C15 C16 1.394(6) . ?
C15 H15 0.9400 . ?
C16 C17 1.386(7) . ?
C16 H16 0.9400 . ?
C17 C18 1.397(4) . ?
C17 H17 0.9400 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 H19C 0.9700 . ?
C1A H1A 0.9400 . ?
C2A C3A 1.343(6) . ?
C2A H2A 0.9400 . ?
C3A C4A 1.444(5) . ?
C4A C9A 1.383(6) . ?
C4A C5A 1.397(6) . ?
C5A C6A 1.383(5) . ?
C5A H5A 0.9400 . ?
C6A C7A 1.398(6) . ?
C6A H6A 0.9400 . ?
C7A C8A 1.377(6) . ?
C7A C10A 1.510(5) . ?
C8A C9A 1.374(5) . ?
C8A H8A 0.9400 . ?
C9A H9A 0.9400 . ?
C10A C11A 1.493(7) . ?
C10A H10C 0.9800 . ?
C10A H10D 0.9800 . ?
C11A C12A 1.365(6) . ?
C11A C18A 1.441(5) . ?
C12A H12A 0.9400 . ?
C13A C14A 1.377(6) . ?
C13A C18A 1.422(6) . ?
C14A C15A 1.364(5) . ?
C14A H14A 0.9400 . ?
C15A C16A 1.397(6) . ?
C15A H15A 0.9400 . ?
C16A C17A 1.375(6) . ?
C16A H16A 0.9400 . ?
C17A C18A 1.405(4) . ?
C17A H17A 0.9400 . ?
C19A H19D 0.9700 . ?
C19A H19E 0.9700 . ?
C19A H19F 0.9700 . ?
C1B H1B 0.9400 . ?
C2B C3B 1.343(6) . ?
C2B H2B 0.9400 . ?
C3B C4B 1.449(5) . ?
C4B C9B 1.395(6) . ?
C4B C5B 1.396(5) . ?
C5B C6B 1.372(5) . ?
C5B H5B 0.9400 . ?
C6B C7B 1.394(6) . ?
C6B H6B 0.9400 . ?
C7B C8B 1.388(6) . ?
C7B C10B 1.509(5) . ?
C8B C9B 1.375(5) . ?
C8B H8B 0.9400 . ?
C9B H9B 0.9400 . ?
C10B C11B 1.496(6) . ?
C10B H10E 0.9800 . ?
C10B H10F 0.9800 . ?
C11B C12B 1.344(5) . ?
C11B C18B 1.433(5) . ?
C12B H12B 0.9400 . ?
C13B C18B 1.396(6) . ?
C13B C14B 1.403(6) . ?
C14B C15B 1.370(5) . ?
C14B H14B 0.9400 . ?
C15B C16B 1.392(7) . ?
C15B H15B 0.9400 . ?
C16B C17B 1.385(7) . ?
C16B H16B 0.9400 . ?
C17B C18B 1.394(5) . ?
C17B H17B 0.9400 . ?
C19B H19G 0.9700 . ?
C19B H19H 0.9700 . ?
C19B H19I 0.9700 . ?
C1C H1C 0.9400 . ?
C2C C3C 1.343(6) . ?
C2C H2C 0.9400 . ?
C3C C4C 1.452(5) . ?
C4C C9C 1.392(6) . ?
C4C C5C 1.397(5) . ?
C5C C6C 1.380(5) . ?
C5C H5C 0.9400 . ?
C6C C7C 1.393(6) . ?
C6C H6C 0.9400 . ?
C7C C8C 1.389(6) . ?
C7C C10C 1.517(5) . ?
C8C C9C 1.373(5) . ?
C8C H8C 0.9400 . ?
C9C H9C 0.9400 . ?
C10C C11C 1.501(6) . ?
C10C H10G 0.9800 . ?
C10C H10H 0.9800 . ?
C11C C12C 1.374(5) . ?
C11C C18C 1.437(5) . ?
C12C H12C 0.9400 . ?
C13C C14C 1.375(5) . ?
C13C C18C 1.422(5) . ?
C14C C15C 1.379(5) . ?
C14C H14C 0.9400 . ?
C15C C16C 1.402(6) . ?
C15C H15C 0.9400 . ?
C16C C17C 1.375(6) . ?
C16C H16C 0.9400 . ?
C17C C18C 1.404(4) . ?
C17C H17C 0.9400 . ?
C19C H19J 0.9700 . ?
C19C H19K 0.9700 . ?
C19C H19L 0.9700 . ?
C1D H1D 0.9400 . ?
C2D C3D 1.348(6) . ?
C2D H2D 0.9400 . ?
C3D C4D 1.462(5) . ?
C4D C9D 1.389(6) . ?
C4D C5D 1.389(5) . ?
C5D C6D 1.377(5) . ?
C5D H5D 0.9400 . ?
C6D C7D 1.389(6) . ?
C6D H6D 0.9400 . ?
C7D C8D 1.387(6) . ?
C7D C10D 1.511(5) . ?
C8D C9D 1.379(5) . ?
C8D H8D 0.9400 . ?
C9D H9D 0.9400 . ?
C10D C11D 1.508(6) . ?
C10D H10I 0.9800 . ?
C10D H10J 0.9800 . ?
C11D C12D 1.341(6) . ?
C11D C18D 1.426(5) . ?
C12D H12D 0.9400 . ?
C13D C14D 1.396(6) . ?
C13D C18D 1.397(6) . ?
C14D C15D 1.376(5) . ?
C14D H14D 0.9400 . ?
C15D C16D 1.389(7) . ?
C15D H15D 0.9400 . ?
C16D C17D 1.377(7) . ?
C16D H16D 0.9400 . ?
C17D C18D 1.386(5) . ?
C17D H17D 0.9400 . ?
C19D H19M 0.9700 . ?
C19D H19N 0.9700 . ?
C19D H19O 0.9700 . ?
C1E H1E 0.9400 . ?
C2E C3E 1.329(6) . ?
C2E H2E 0.9400 . ?
C3E C4E 1.448(5) . ?
C4E C9E 1.393(6) . ?
C4E C5E 1.397(5) . ?
C5E C6E 1.380(5) . ?
C5E H5E 0.9400 . ?
C6E C7E 1.392(6) . ?
C6E H6E 0.9400 . ?
C7E C8E 1.387(6) . ?
C7E C10E 1.511(5) . ?
C8E C9E 1.380(5) . ?
C8E H8E 0.9400 . ?
C9E H9E 0.9400 . ?
C10E C11E 1.500(7) . ?
C10E H10K 0.9800 . ?
C10E H10L 0.9800 . ?
C11E C12E 1.377(6) . ?
C11E C18E 1.425(5) . ?
C12E H12E 0.9400 . ?
C13E C14E 1.370(6) . ?
C13E C18E 1.427(6) . ?
C14E C15E 1.365(5) . ?
C14E H14E 0.9400 . ?
C15E C16E 1.402(7) . ?
C15E H15E 0.9400 . ?
C16E C17E 1.377(7) . ?
C16E H16E 0.9400 . ?
C17E C18E 1.402(4) . ?
C17E H17E 0.9400 . ?
C19E H19P 0.9700 . ?
C19E H19Q 0.9700 . ?
C19E H19R 0.9700 . ?
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
C1E H1E N1C 0.94 2.39 3.327(6) 172.0 .
C1D H1D N1 0.94 2.41 3.337(6) 169.8 1_556
C1C H1C N1E 0.94 2.42 3.359(6) 173.6 1_565
C1B H1B N1B 0.94 2.39 3.331(5) 174.9 2_546
C1A H1A N1A 0.94 2.43 3.357(5) 170.2 2_757
C1 H1 N1D 0.94 2.42 3.358(6) 172.1 1_544
C1E H1E N1C 0.94 2.39 3.327(6) 172.0 .
C1D H1D N1 0.94 2.41 3.337(6) 169.8 1_556
C1C H1C N1E 0.94 2.42 3.359(6) 173.6 1_565
C1B H1B N1B 0.94 2.39 3.331(5) 174.9 2_546
C1A H1A N1A 0.94 2.43 3.357(5) 170.2 2_757
C1 H1 N1D 0.94 2.42 3.358(6) 172.1 1_544
C1 H1 N1D 0.94 2.42 3.358(6) 172.1 1_544
C1A H1A N1A 0.94 2.43 3.357(5) 170.2 2_757
C1B H1B N1B 0.94 2.39 3.331(5) 174.9 2_546
C1C H1C N1E 0.94 2.42 3.359(6) 173.6 1_565
C1D H1D N1 0.94 2.41 3.337(6) 169.8 1_556
C1E H1E N1C 0.94 2.39 3.327(6) 172.0 .
C1 H1 N1D 0.94 2.42 3.358(6) 172.1 1_544
C1A H1A N1A 0.94 2.43 3.357(5) 170.2 2_757
C1B H1B N1B 0.94 2.39 3.331(5) 174.9 2_546
C1C H1C N1E 0.94 2.42 3.359(6) 173.6 1_565
C1D H1D N1 0.94 2.41 3.337(6) 169.8 1_556
C1E H1E N1C 0.94 2.39 3.327(6) 172.0 .
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
C2 N1 C1 O1 -0.2(5) . . . . ?
C3 O1 C1 N1 -0.2(4) . . . . ?
C1 N1 C2 C3 0.6(4) . . . . ?
N1 C2 C3 O1 -0.7(4) . . . . ?
N1 C2 C3 C4 179.6(3) . . . . ?
C1 O1 C3 C2 0.5(4) . . . . ?
C1 O1 C3 C4 -179.7(3) . . . . ?
C2 C3 C4 C5 -13.0(6) . . . . ?
O1 C3 C4 C5 167.3(3) . . . . ?
C2 C3 C4 C9 167.1(4) . . . . ?
O1 C3 C4 C9 -12.6(5) . . . . ?
C9 C4 C5 C6 0.4(5) . . . . ?
C3 C4 C5 C6 -179.5(3) . . . . ?
C4 C5 C6 C7 0.0(5) . . . . ?
C5 C6 C7 C8 -0.5(5) . . . . ?
C5 C6 C7 C10 176.5(3) . . . . ?
C6 C7 C8 C9 0.5(5) . . . . ?
C10 C7 C8 C9 -176.5(3) . . . . ?
C7 C8 C9 C4 -0.1(5) . . . . ?
C5 C4 C9 C8 -0.4(5) . . . . ?
C3 C4 C9 C8 179.5(3) . . . . ?
C6 C7 C10 C11 32.9(5) . . . . ?
C8 C7 C10 C11 -150.2(3) . . . . ?
C7 C10 C11 C12 -113.3(4) . . . . ?
C7 C10 C11 C18 70.5(5) . . . . ?
C18 C11 C12 N2 -0.2(5) . . . . ?
C10 C11 C12 N2 -177.0(4) . . . . ?
C13 N2 C12 C11 1.4(4) . . . . ?
C19 N2 C12 C11 -176.1(4) . . . . ?
C12 N2 C13 C18 -2.0(4) . . . . ?
C19 N2 C13 C18 175.5(4) . . . . ?
C12 N2 C13 C14 -179.2(4) . . . . ?
C19 N2 C13 C14 -1.7(7) . . . . ?
N2 C13 C14 C15 176.6(4) . . . . ?
C18 C13 C14 C15 -0.2(6) . . . . ?
C13 C14 C15 C16 0.0(6) . . . . ?
C14 C15 C16 C17 1.1(7) . . . . ?
C15 C16 C17 C18 -1.9(7) . . . . ?
C16 C17 C18 C13 1.6(6) . . . . ?
C16 C17 C18 C11 -178.2(5) . . . . ?
N2 C13 C18 C17 -178.0(4) . . . . ?
C14 C13 C18 C17 -0.6(6) . . . . ?
N2 C13 C18 C11 1.9(4) . . . . ?
C14 C13 C18 C11 179.3(4) . . . . ?
C12 C11 C18 C17 178.8(5) . . . . ?
C10 C11 C18 C17 -4.4(8) . . . . ?
C12 C11 C18 C13 -1.1(5) . . . . ?
C10 C11 C18 C13 175.8(4) . . . . ?
C2A N1A C1A O1A 0.3(5) . . . . ?
C3A O1A C1A N1A -0.5(5) . . . . ?
C1A N1A C2A C3A 0.0(5) . . . . ?
N1A C2A C3A O1A -0.3(4) . . . . ?
N1A C2A C3A C4A -178.9(4) . . . . ?
C1A O1A C3A C2A 0.4(4) . . . . ?
C1A O1A C3A C4A 179.4(3) . . . . ?
C2A C3A C4A C9A -171.0(4) . . . . ?
O1A C3A C4A C9A 10.6(5) . . . . ?
C2A C3A C4A C5A 9.0(6) . . . . ?
O1A C3A C4A C5A -169.5(3) . . . . ?
C9A C4A C5A C6A -0.8(5) . . . . ?
C3A C4A C5A C6A 179.2(3) . . . . ?
C4A C5A C6A C7A -0.2(5) . . . . ?
C5A C6A C7A C8A 1.5(5) . . . . ?
C5A C6A C7A C10A -175.2(3) . . . . ?
C6A C7A C8A C9A -1.7(5) . . . . ?
C10A C7A C8A C9A 175.1(3) . . . . ?
C7A C8A C9A C4A 0.6(6) . . . . ?
C5A C4A C9A C8A 0.7(5) . . . . ?
C3A C4A C9A C8A -179.4(3) . . . . ?
C8A C7A C10A C11A 149.8(4) . . . . ?
C6A C7A C10A C11A -33.6(5) . . . . ?
C7A C10A C11A C12A 110.6(5) . . . . ?
C7A C10A C11A C18A -70.8(5) . . . . ?
C13A N2A C12A C11A 1.2(5) . . . . ?
C19A N2A C12A C11A 177.8(4) . . . . ?
C18A C11A C12A N2A -1.3(5) . . . . ?
C10A C11A C12A N2A 177.6(4) . . . . ?
C12A N2A C13A C14A 179.1(4) . . . . ?
C19A N2A C13A C14A 2.5(7) . . . . ?
C12A N2A C13A C18A -0.6(4) . . . . ?
C19A N2A C13A C18A -177.3(4) . . . . ?
N2A C13A C14A C15A -178.0(4) . . . . ?
C18A C13A C14A C15A 1.7(6) . . . . ?
C13A C14A C15A C16A -0.4(7) . . . . ?
C14A C15A C16A C17A -0.9(7) . . . . ?
C15A C16A C17A C18A 0.8(7) . . . . ?
C16A C17A C18A C13A 0.5(6) . . . . ?
C16A C17A C18A C11A 178.1(4) . . . . ?
N2A C13A C18A C17A 178.0(4) . . . . ?
C14A C13A C18A C17A -1.8(6) . . . . ?
N2A C13A C18A C11A -0.2(4) . . . . ?
C14A C13A C18A C11A -180.0(4) . . . . ?
C12A C11A C18A C17A -176.9(4) . . . . ?
C10A C11A C18A C17A 4.2(7) . . . . ?
C12A C11A C18A C13A 0.9(4) . . . . ?
C10A C11A C18A C13A -178.0(4) . . . . ?
C2B N1B C1B O1B -0.7(5) . . . . ?
C3B O1B C1B N1B 0.7(5) . . . . ?
C1B N1B C2B C3B 0.5(4) . . . . ?
N1B C2B C3B O1B 0.0(4) . . . . ?
N1B C2B C3B C4B -178.5(3) . . . . ?
C1B O1B C3B C2B -0.4(4) . . . . ?
C1B O1B C3B C4B 178.4(3) . . . . ?
C2B C3B C4B C9B 166.7(4) . . . . ?
O1B C3B C4B C9B -11.7(5) . . . . ?
C2B C3B C4B C5B -12.0(6) . . . . ?
O1B C3B C4B C5B 169.6(3) . . . . ?
C9B C4B C5B C6B -1.2(5) . . . . ?
C3B C4B C5B C6B 177.5(3) . . . . ?
C4B C5B C6B C7B 1.2(5) . . . . ?
C5B C6B C7B C8B -1.0(5) . . . . ?
C5B C6B C7B C10B 177.9(3) . . . . ?
C6B C7B C8B C9B 0.8(5) . . . . ?
C10B C7B C8B C9B -178.1(3) . . . . ?
C7B C8B C9B C4B -0.8(5) . . . . ?
C5B C4B C9B C8B 1.0(5) . . . . ?
C3B C4B C9B C8B -177.7(3) . . . . ?
C8B C7B C10B C11B -145.7(4) . . . . ?
C6B C7B C10B C11B 35.4(5) . . . . ?
C7B C10B C11B C12B -116.1(5) . . . . ?
C7B C10B C11B C18B 65.8(5) . . . . ?
C18B C11B C12B N2B 0.6(5) . . . . ?
C10B C11B C12B N2B -177.8(4) . . . . ?
C13B N2B C12B C11B 0.7(5) . . . . ?
C19B N2B C12B C11B -176.9(4) . . . . ?
C12B N2B C13B C18B -1.7(4) . . . . ?
C19B N2B C13B C18B 175.9(4) . . . . ?
C12B N2B C13B C14B -178.5(4) . . . . ?
C19B N2B C13B C14B -0.9(7) . . . . ?
N2B C13B C14B C15B 176.7(4) . . . . ?
C18B C13B C14B C15B 0.4(6) . . . . ?
C13B C14B C15B C16B -0.5(7) . . . . ?
C14B C15B C16B C17B 1.0(7) . . . . ?
C15B C16B C17B C18B -1.3(7) . . . . ?
C16B C17B C18B C13B 1.2(6) . . . . ?
C16B C17B C18B C11B -178.6(5) . . . . ?
N2B C13B C18B C17B -177.7(4) . . . . ?
C14B C13B C18B C17B -0.7(6) . . . . ?
N2B C13B C18B C11B 2.1(5) . . . . ?
C14B C13B C18B C11B 179.1(4) . . . . ?
C12B C11B C18B C17B 178.1(5) . . . . ?
C10B C11B C18B C17B -3.5(8) . . . . ?
C12B C11B C18B C13B -1.7(5) . . . . ?
C10B C11B C18B C13B 176.8(4) . . . . ?
C2C N1C C1C O1C -0.9(5) . . . . ?
C3C O1C C1C N1C 0.8(4) . . . . ?
C1C N1C C2C C3C 0.6(4) . . . . ?
N1C C2C C3C O1C -0.1(4) . . . . ?
N1C C2C C3C C4C 178.2(3) . . . . ?
C1C O1C C3C C2C -0.4(4) . . . . ?
C1C O1C C3C C4C -179.0(3) . . . . ?
C2C C3C C4C C9C -165.1(4) . . . . ?
O1C C3C C4C C9C 13.0(5) . . . . ?
C2C C3C C4C C5C 13.9(6) . . . . ?
O1C C3C C4C C5C -167.9(3) . . . . ?
C9C C4C C5C C6C 0.3(5) . . . . ?
C3C C4C C5C C6C -178.8(3) . . . . ?
C4C C5C C6C C7C -0.2(5) . . . . ?
C5C C6C C7C C8C 0.4(5) . . . . ?
C5C C6C C7C C10C -177.9(3) . . . . ?
C6C C7C C8C C9C -0.5(5) . . . . ?
C10C C7C C8C C9C 177.8(3) . . . . ?
C7C C8C C9C C4C 0.6(6) . . . . ?
C5C C4C C9C C8C -0.5(5) . . . . ?
C3C C4C C9C C8C 178.6(3) . . . . ?
C8C C7C C10C C11C 148.8(3) . . . . ?
C6C C7C C10C C11C -32.9(5) . . . . ?
C7C C10C C11C C12C 113.7(4) . . . . ?
C7C C10C C11C C18C -69.1(5) . . . . ?
C13C N2C C12C C11C 1.3(4) . . . . ?
C19C N2C C12C C11C 176.8(4) . . . . ?
C18C C11C C12C N2C -1.1(4) . . . . ?
C10C C11C C12C N2C 176.5(4) . . . . ?
C12C N2C C13C C14C -179.1(4) . . . . ?
C19C N2C C13C C14C 5.3(6) . . . . ?
C12C N2C C13C C18C -1.0(4) . . . . ?
C19C N2C C13C C18C -176.6(3) . . . . ?
N2C C13C C14C C15C -179.3(4) . . . . ?
C18C C13C C14C C15C 2.8(6) . . . . ?
C13C C14C C15C C16C -1.2(6) . . . . ?
C14C C15C C16C C17C -0.2(7) . . . . ?
C15C C16C C17C C18C 0.1(6) . . . . ?
C16C C17C C18C C13C 1.5(6) . . . . ?
C16C C17C C18C C11C 179.4(4) . . . . ?
N2C C13C C18C C17C 178.7(3) . . . . ?
C14C C13C C18C C17C -3.0(6) . . . . ?
N2C C13C C18C C11C 0.3(4) . . . . ?
C14C C13C C18C C11C 178.6(3) . . . . ?
C12C C11C C18C C17C -177.6(4) . . . . ?
C10C C11C C18C C17C 4.7(7) . . . . ?
C12C C11C C18C C13C 0.5(4) . . . . ?
C10C C11C C18C C13C -177.2(3) . . . . ?
C2D N1D C1D O1D -0.1(5) . . . . ?
C3D O1D C1D N1D -0.2(4) . . . . ?
C1D N1D C2D C3D 0.4(5) . . . . ?
N1D C2D C3D O1D -0.6(4) . . . . ?
N1D C2D C3D C4D 179.8(4) . . . . ?
C1D O1D C3D C2D 0.5(4) . . . . ?
C1D O1D C3D C4D -179.8(3) . . . . ?
C2D C3D C4D C9D 170.8(4) . . . . ?
O1D C3D C4D C9D -8.8(5) . . . . ?
C2D C3D C4D C5D -9.0(6) . . . . ?
O1D C3D C4D C5D 171.4(3) . . . . ?
C9D C4D C5D C6D 0.5(5) . . . . ?
C3D C4D C5D C6D -179.7(3) . . . . ?
C4D C5D C6D C7D 0.2(5) . . . . ?
C5D C6D C7D C8D -1.3(5) . . . . ?
C5D C6D C7D C10D 175.3(3) . . . . ?
C6D C7D C8D C9D 1.8(6) . . . . ?
C10D C7D C8D C9D -174.8(3) . . . . ?
C7D C8D C9D C4D -1.1(6) . . . . ?
C5D C4D C9D C8D 0.0(5) . . . . ?
C3D C4D C9D C8D -179.8(3) . . . . ?
C8D C7D C10D C11D -145.4(4) . . . . ?
C6D C7D C10D C11D 38.1(5) . . . . ?
C7D C10D C11D C12D -115.2(5) . . . . ?
C7D C10D C11D C18D 67.0(5) . . . . ?
C18D C11D C12D N2D 0.4(5) . . . . ?
C10D C11D C12D N2D -177.7(4) . . . . ?
C13D N2D C12D C11D 0.3(5) . . . . ?
C19D N2D C12D C11D -177.5(4) . . . . ?
C12D N2D C13D C14D -178.1(4) . . . . ?
C19D N2D C13D C14D -0.3(6) . . . . ?
C12D N2D C13D C18D -0.9(4) . . . . ?
C19D N2D C13D C18D 176.9(4) . . . . ?
N2D C13D C14D C15D 176.1(4) . . . . ?
C18D C13D C14D C15D -0.7(6) . . . . ?
C13D C14D C15D C16D 0.4(7) . . . . ?
C14D C15D C16D C17D 0.6(7) . . . . ?
C15D C16D C17D C18D -1.4(7) . . . . ?
C16D C17D C18D C13D 1.2(6) . . . . ?
C16D C17D C18D C11D -177.0(5) . . . . ?
N2D C13D C18D C17D -177.5(4) . . . . ?
C14D C13D C18D C17D -0.1(6) . . . . ?
N2D C13D C18D C11D 1.2(4) . . . . ?
C14D C13D C18D C11D 178.5(4) . . . . ?
C12D C11D C18D C17D 177.3(5) . . . . ?
C10D C11D C18D C17D -4.5(8) . . . . ?
C12D C11D C18D C13D -1.0(5) . . . . ?
C10D C11D C18D C13D 177.2(4) . . . . ?
C2E N1E C1E O1E 0.1(5) . . . . ?
C3E O1E C1E N1E 0.0(4) . . . . ?
C1E N1E C2E C3E -0.2(5) . . . . ?
N1E C2E C3E O1E 0.2(4) . . . . ?
N1E C2E C3E C4E 179.2(3) . . . . ?
C1E O1E C3E C2E -0.1(4) . . . . ?
C1E O1E C3E C4E -179.3(3) . . . . ?
C2E C3E C4E C9E -169.3(4) . . . . ?
O1E C3E C4E C9E 9.7(5) . . . . ?
C2E C3E C4E C5E 8.8(6) . . . . ?
O1E C3E C4E C5E -172.2(3) . . . . ?
C9E C4E C5E C6E -0.4(5) . . . . ?
C3E C4E C5E C6E -178.6(3) . . . . ?
C4E C5E C6E C7E -0.9(5) . . . . ?
C5E C6E C7E C8E 1.5(5) . . . . ?
C5E C6E C7E C10E -176.1(3) . . . . ?
C6E C7E C8E C9E -0.9(5) . . . . ?
C10E C7E C8E C9E 176.8(4) . . . . ?
C7E C8E C9E C4E -0.4(6) . . . . ?
C5E C4E C9E C8E 1.1(5) . . . . ?
C3E C4E C9E C8E 179.2(3) . . . . ?
C8E C7E C10E C11E 144.5(4) . . . . ?
C6E C7E C10E C11E -37.9(5) . . . . ?
C7E C10E C11E C12E 116.2(5) . . . . ?
C7E C10E C11E C18E -67.0(6) . . . . ?
C13E N2E C12E C11E 0.8(5) . . . . ?
C19E N2E C12E C11E 177.7(4) . . . . ?
C18E C11E C12E N2E -0.6(5) . . . . ?
C10E C11E C12E N2E 176.7(4) . . . . ?
C12E N2E C13E C14E 178.8(4) . . . . ?
C19E N2E C13E C14E 1.8(7) . . . . ?
C12E N2E C13E C18E -0.7(4) . . . . ?
C19E N2E C13E C18E -177.7(4) . . . . ?
N2E C13E C14E C15E -177.6(4) . . . . ?
C18E C13E C14E C15E 1.8(6) . . . . ?
C13E C14E C15E C16E -0.6(7) . . . . ?
C14E C15E C16E C17E -0.9(7) . . . . ?
C15E C16E C17E C18E 1.0(7) . . . . ?
C16E C17E C18E C11E 176.9(5) . . . . ?
C16E C17E C18E C13E 0.2(6) . . . . ?
C12E C11E C18E C17E -176.8(5) . . . . ?
C10E C11E C18E C17E 5.9(8) . . . . ?
C12E C11E C18E C13E 0.1(4) . . . . ?
C10E C11E C18E C13E -177.2(4) . . . . ?
N2E C13E C18E C17E 177.9(4) . . . . ?
C14E C13E C18E C17E -1.7(6) . . . . ?
N2E C13E C18E C11E 0.4(4) . . . . ?
C14E C13E C18E C11E -179.2(4) . . . . ?
