#------------------------------------------------------------------------------
#$Date: 2016-02-20 02:53:41 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176768 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/48/2104802.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2104802
loop_
_publ_author_name
'Vande Velde, Christophe M. L.'
'Tylleman, Benoît'
'Zeller, Matthias'
'Sergeyev, Sergey'
_publ_section_title
;
 Structures of alkyl-substituted Tröger's base derivatives illustrate
 the importance of Z' for packing in the absence of strong
 crystal synthons
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              472
_journal_page_last               481
_journal_paper_doi               10.1107/S0108768110021981
_journal_volume                  66
_journal_year                    2010
_chemical_formula_moiety         'C21 H26 N2'
_chemical_formula_sum            'C21 H26 N2'
_chemical_formula_weight         306.44
_chemical_melting_point          385.0(5)
_chemical_name_common            'isopropyl Tr\:oger's base'
_chemical_name_systematic
;
 2,8-bis(i-propyl)-6H,12H-5,11-methanodibenzo[bf][1,5]diazocine
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 104.713(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            12
_cell_length_a                   14.9437(17)
_cell_length_b                   33.259(4)
_cell_length_c                   10.7536(12)
_cell_measurement_reflns_used    7264
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.26
_cell_measurement_theta_min      2.32
_cell_volume                     5169.4(10)
_computing_cell_refinement       'Bruker APEXII'
_computing_data_collection       'Bruker APEXII'
_computing_data_reduction        'Bruker APEXII'
_computing_molecular_graphics    'ORTEP, Mercury'
_computing_publication_material  'WinGX, PLATON'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker Smart 1000'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0494
_diffrn_reflns_av_sigmaI/netI    0.0512
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            47709
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.22
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.069
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6797
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS-2008/1'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.181
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1992
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.319
_refine_diff_density_min         -0.249
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     679
_refine_ls_number_reflns         12803
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.109
_refine_ls_R_factor_all          0.1003
_refine_ls_R_factor_gt           0.0675
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0387P)²+2.4900P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1292
_refine_ls_wR_factor_ref         0.1431
_reflns_number_gt                9089
_reflns_number_total             12803
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ry5032.cif
_cod_data_source_block           beta3a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '384.5-385.5' was changed to
'385.0(5)' - the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1569 2011-02-09 13:29:24Z adriana 
;
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               2104802
_cod_database_fobs_code          2104802
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.00679(12) 0.12519(6) 0.64519(17) 0.0162(4) Uani d . 1 . .
H H1 -0.0033(2) 0.1540(6) 0.6504(2) 0.019 Uiso calc R 1 . .
C C2 -0.05178(12) 0.10316(6) 0.54716(17) 0.0159(4) Uani d . 1 . .
C C3 -0.03633(12) 0.06191(6) 0.54286(17) 0.0173(4) Uani d . 1 . .
H H3 -0.0763(9) 0.0459(4) 0.4767(14) 0.021 Uiso calc R 1 . .
C C4 0.03522(12) 0.04357(6) 0.63168(17) 0.0166(4) Uani d . 1 . .
H H4 0.0446(2) 0.0160(6) 0.6265(2) 0.020 Uiso calc R 1 . .
C C4A 0.09348(12) 0.06589(5) 0.72885(16) 0.0156(4) Uani d . 1 . .
N N5 0.16587(10) 0.04521(5) 0.82011(14) 0.0168(3) Uani d . 1 . .
C C6 0.24686(12) 0.03693(6) 0.76926(18) 0.0180(4) Uani d . 1 . .
H H6A 0.2250(3) 0.02685(16) 0.6786(13) 0.022 Uiso calc R 1 . .
H H6B 0.2850(5) 0.0151(3) 0.8220(7) 0.022 Uiso calc R 1 . .
C C6A 0.30689(12) 0.07363(6) 0.77080(16) 0.0163(4) Uani d . 1 . .
C C7 0.37682(12) 0.07340(6) 0.70551(17) 0.0174(4) Uani d . 1 . .
H H7 0.3870(2) 0.0486(5) 0.6599(10) 0.021 Uiso calc R 1 . .
C C8 0.43223(13) 0.10653(6) 0.70237(18) 0.0198(4) Uani d . 1 . .
C C9 0.41600(13) 0.14110(6) 0.7668(2) 0.0247(4) Uani d . 1 . .
H H9 0.4544(9) 0.1657(6) 0.7652(2) 0.030 Uiso calc R 1 . .
C C10 0.34764(13) 0.14207(6) 0.83318(19) 0.0232(4) Uani d . 1 . .
H H10 0.3373(3) 0.1671(6) 0.8783(10) 0.028 Uiso calc R 1 . .
C C10A 0.29336(12) 0.10832(6) 0.83704(17) 0.0174(4) Uani d . 1 . .
N N11 0.22538(11) 0.10988(5) 0.91060(14) 0.0187(3) Uani d . 1 . .
C C12 0.14150(13) 0.13197(6) 0.84214(17) 0.0181(4) Uani d . 1 . .
H H12A 0.1601(3) 0.1567(4) 0.8046(6) 0.022 Uiso calc R 1 . .
H H12B 0.1063(5) 0.13999(13) 0.9044(9) 0.022 Uiso calc R 1 . .
C C12A 0.07947(12) 0.10725(5) 0.73627(17) 0.0156(4) Uani d . 1 . .
C C13 0.19722(13) 0.06918(6) 0.93783(17) 0.0199(4) Uani d . 1 . .
H H13A 0.2508(8) 0.0553(2) 0.9975(9) 0.024 Uiso calc R 1 . .
H H13B 0.1459(7) 0.07107(6) 0.9822(7) 0.024 Uiso calc R 1 . .
C C14 -0.13258(12) 0.12347(6) 0.45429(17) 0.0181(4) Uani d . 1 . .
H H14 -0.1179(3) 0.1526(6) 0.45225(18) 0.022 Uiso calc R 1 . .
C C15 -0.14995(14) 0.10732(6) 0.31701(17) 0.0234(4) Uani d . 1 . .
H H15A -0.0920(8) 0.1102(4) 0.2863(6) 0.035 Uiso calc R 1 . .
H H15B -0.2016(9) 0.1230(3) 0.2588(8) 0.035 Uiso calc R 1 . .
H H15C -0.1677(10) 0.0781(4) 0.3156(3) 0.035 Uiso calc R 1 . .
C C16 -0.21993(13) 0.11944(6) 0.50309(19) 0.0227(4) Uani d . 1 . .
H H16A -0.2369(6) 0.0905(4) 0.5046(12) 0.034 Uiso calc R 1 . .
H H16B -0.2716(7) 0.1344(4) 0.4449(10) 0.034 Uiso calc R 1 . .
H H16C -0.2080(3) 0.1307(4) 0.5915(12) 0.034 Uiso calc R 1 . .
C C17 0.50905(13) 0.10493(6) 0.63359(19) 0.0233(4) Uani d . 1 . .
H H17 0.5021(2) 0.0790(6) 0.5832(12) 0.028 Uiso calc R 1 . .
C C18 0.60389(14) 0.10425(8) 0.7307(2) 0.0361(6) Uani d . 1 . .
H H18A 0.6138(5) 0.1301(4) 0.7794(13) 0.054 Uiso calc R 1 . .
H H18B 0.6533(7) 0.1008(5) 0.6841(7) 0.054 Uiso calc R 1 . .
H H18C 0.6064(4) 0.0814(4) 0.7918(13) 0.054 Uiso calc R 1 . .
C C19 0.50414(14) 0.13947(7) 0.5389(2) 0.0288(5) Uani d . 1 . .
H H19A 0.4393(9) 0.1396(3) 0.4733(12) 0.043 Uiso calc R 1 . .
H H19B 0.5554(9) 0.1358(2) 0.4896(12) 0.043 Uiso calc R 1 . .
H H19C 0.5144(10) 0.1667(4) 0.5888(7) 0.043 Uiso calc R 1 . .
C C21 0.00073(12) 0.45710(6) 0.64925(16) 0.0158(4) Uani d . 1 . .
H H21 -0.0153(4) 0.4852(6) 0.6593(3) 0.019 Uiso calc R 1 . .
C C22 -0.05159(12) 0.43524(5) 0.54537(17) 0.0159(4) Uani d . 1 . .
C C23 -0.02699(12) 0.39521(6) 0.53344(17) 0.0171(4) Uani d . 1 . .
H H23 -0.0614(8) 0.3795(3) 0.4625(15) 0.021 Uiso calc R 1 . .
C C24 0.04624(12) 0.37779(6) 0.62230(17) 0.0167(4) Uani d . 1 . .
H H24 0.0617(4) 0.3503(6) 0.6124(3) 0.020 Uiso calc R 1 . .
C C24A 0.09753(12) 0.39987(5) 0.72580(16) 0.0146(3) Uani d . 1 . .
N N25 0.17133(10) 0.38013(5) 0.81738(14) 0.0166(3) Uani d . 1 . .
C C26 0.25636(12) 0.37683(6) 0.77168(18) 0.0182(4) Uani d . 1 . .
H H26A 0.2391(3) 0.36915(13) 0.6791(13) 0.022 Uiso calc R 1 . .
H H26B 0.2959(6) 0.3550(3) 0.8203(7) 0.022 Uiso calc R 1 . .
C C26A 0.31165(12) 0.41555(5) 0.78763(17) 0.0166(4) Uani d . 1 . .
C C27 0.38597(12) 0.41994(6) 0.73141(18) 0.0181(4) Uani d . 1 . .
H H27 0.4024(4) 0.3974(5) 0.6830(11) 0.022 Uiso calc R 1 . .
C C28 0.43710(12) 0.45525(6) 0.74210(18) 0.0186(4) Uani d . 1 . .
C C29 0.41199(13) 0.48685(6) 0.81169(19) 0.0227(4) Uani d . 1 . .
H H29 0.4469(8) 0.5126(6) 0.8200(3) 0.027 Uiso calc R 1 . .
C C30 0.33929(13) 0.48303(6) 0.86955(18) 0.0213(4) Uani d . 1 . .
H H30 0.3231(4) 0.5058(5) 0.9188(11) 0.026 Uiso calc R 1 . .
C C30A 0.28915(12) 0.44749(6) 0.85867(17) 0.0172(4) Uani d . 1 . .
N N31 0.21600(10) 0.44422(5) 0.92271(14) 0.0170(3) Uani d . 1 . .
C C32 0.13044(12) 0.46466(6) 0.85213(16) 0.0164(4) Uani d . 1 . .
H H32A 0.1469(3) 0.4910(4) 0.8199(5) 0.020 Uiso calc R 1 . .
H H32B 0.0911(6) 0.47008(10) 0.9124(8) 0.020 Uiso calc R 1 . .
C C32A 0.07513(12) 0.44017(5) 0.73920(16) 0.0150(4) Uani d . 1 . .
C C33 0.19375(13) 0.40204(6) 0.93942(17) 0.0183(4) Uani d . 1 . .
H H33A 0.2477(8) 0.3889(2) 1.0000(9) 0.022 Uiso calc R 1 . .
H H33B 0.1399(8) 0.40062(6) 0.9786(6) 0.022 Uiso calc R 1 . .
C C34 -0.13448(12) 0.45449(6) 0.45306(17) 0.0177(4) Uani d . 1 . .
H H34 -0.1199(3) 0.4832(6) 0.4451(2) 0.021 Uiso calc R 1 . .
C C35 -0.15635(14) 0.43613(6) 0.31872(17) 0.0233(4) Uani d . 1 . .
H H35A -0.0994(7) 0.4374(4) 0.2842(7) 0.035 Uiso calc R 1 . .
H H35B -0.2084(9) 0.4517(3) 0.2598(8) 0.035 Uiso calc R 1 . .
H H35C -0.1758(9) 0.4071(4) 0.3230(3) 0.035 Uiso calc R 1 . .
C C36 -0.21931(13) 0.45221(7) 0.50836(18) 0.0238(4) Uani d . 1 . .
H H36A -0.2368(6) 0.4236(4) 0.5149(12) 0.036 Uiso calc R 1 . .
H H36B -0.2718(7) 0.4669(4) 0.4508(10) 0.036 Uiso calc R 1 . .
H H36C -0.2044(4) 0.4647(4) 0.5953(12) 0.036 Uiso calc R 1 . .
C C37 0.52006(13) 0.45965(6) 0.68626(18) 0.0215(4) Uani d . 1 . .
H H37 0.5353(4) 0.4893(6) 0.68673(18) 0.026 Uiso calc R 1 . .
C C38 0.60426(14) 0.43837(7) 0.7713(2) 0.0313(5) Uani d . 1 . .
H H38A 0.6165(7) 0.4491(4) 0.8613(13) 0.047 Uiso calc R 1 . .
H H38B 0.6596(8) 0.4433(4) 0.7368(10) 0.047 Uiso calc R 1 . .
H H38C 0.5919(4) 0.4087(4) 0.7718(12) 0.047 Uiso calc R 1 . .
C C39 0.50202(15) 0.44507(7) 0.5475(2) 0.0318(5) Uani d . 1 . .
H H39A 0.4892(11) 0.4148(4) 0.5440(3) 0.048 Uiso calc R 1 . .
H H39B 0.5589(8) 0.4508(4) 0.5135(7) 0.048 Uiso calc R 1 . .
H H39C 0.4458(10) 0.4599(4) 0.4919(8) 0.048 Uiso calc R 1 . .
C C41 0.00627(12) 0.79177(6) 0.68932(17) 0.0167(4) Uani d . 1 . .
H H41 -0.0074(3) 0.8198(6) 0.6970(2) 0.020 Uiso calc R 1 . .
C C42 -0.04820(12) 0.76963(6) 0.58814(17) 0.0169(4) Uani d . 1 . .
C C43 -0.02693(13) 0.72903(6) 0.57947(17) 0.0181(4) Uani d . 1 . .
H H43 -0.0636(8) 0.7130(4) 0.5106(15) 0.022 Uiso calc R 1 . .
C C44 0.04592(13) 0.71152(6) 0.66815(17) 0.0174(4) Uani d . 1 . .
H H44 0.0592(3) 0.6840(6) 0.6601(2) 0.021 Uiso calc R 1 . .
C C44A 0.10014(12) 0.73375(5) 0.76911(17) 0.0160(4) Uani d . 1 . .
N N45 0.17358(10) 0.71392(5) 0.86054(14) 0.0175(3) Uani d . 1 . .
C C46 0.25791(12) 0.70957(6) 0.81400(18) 0.0188(4) Uani d . 1 . .
H H46A 0.2398(3) 0.70137(13) 0.7215(13) 0.023 Uiso calc R 1 . .
H H46B 0.2971(6) 0.6877(3) 0.8636(7) 0.023 Uiso calc R 1 . .
C C46A 0.31449(12) 0.74793(6) 0.82720(17) 0.0172(4) Uani d . 1 . .
C C47 0.38872(13) 0.75116(6) 0.77033(18) 0.0188(4) Uani d . 1 . .
H H47 0.4032(3) 0.7285(5) 0.7219(11) 0.023 Uiso calc R 1 . .
C C48 0.44232(13) 0.78574(6) 0.78093(18) 0.0201(4) Uani d . 1 . .
C C49 0.41910(13) 0.81802(6) 0.85021(19) 0.0230(4) Uani d . 1 . .
H H49 0.4559(8) 0.8435(6) 0.8583(3) 0.028 Uiso calc R 1 . .
C C50 0.34644(13) 0.81549(6) 0.90756(19) 0.0223(4) Uani d . 1 . .
H H50 0.3312(4) 0.8390(5) 0.9563(11) 0.027 Uiso calc R 1 . .
C C50A 0.29422(12) 0.78039(6) 0.89804(17) 0.0184(4) Uani d . 1 . .
N N51 0.22132(11) 0.77838(5) 0.96277(14) 0.0184(3) Uani d . 1 . .
C C52 0.13705(13) 0.79929(6) 0.89086(17) 0.0179(4) Uani d . 1 . .
H H52A 0.1550(3) 0.8251(4) 0.8566(5) 0.022 Uiso calc R 1 . .
H H52B 0.0981(6) 0.80589(12) 0.9509(9) 0.022 Uiso calc R 1 . .
C C52A 0.08020(12) 0.77457(5) 0.77998(17) 0.0159(4) Uani d . 1 . .
C C53 0.19746(13) 0.73650(6) 0.98156(18) 0.0198(4) Uani d . 1 . .
H H53A 0.1430(8) 0.73587(6) 1.0220(6) 0.024 Uiso calc R 1 . .
H H53B 0.2520(8) 0.7230(2) 1.0434(9) 0.024 Uiso calc R 1 . .
C C54 -0.13115(13) 0.78917(6) 0.49652(17) 0.0193(4) Uani d . 1 . .
H H54 -0.1177(3) 0.8175(6) 0.4919(2) 0.023 Uiso calc R 1 . .
C C55 -0.15144(14) 0.77218(6) 0.36016(18) 0.0253(4) Uani d . 1 . .
H H55A -0.0950(8) 0.7747(4) 0.3268(7) 0.038 Uiso calc R 1 . .
H H55B -0.2035(9) 0.7875(3) 0.3031(8) 0.038 Uiso calc R 1 . .
H H55C -0.1690(10) 0.7432(4) 0.3613(3) 0.038 Uiso calc R 1 . .
C C56 -0.21659(13) 0.78536(6) 0.54973(19) 0.0232(4) Uani d . 1 . .
H H56A -0.2327(6) 0.7561(4) 0.5549(12) 0.035 Uiso calc R 1 . .
H H56B -0.2703(7) 0.7998(4) 0.4911(10) 0.035 Uiso calc R 1 . .
H H56C -0.2031(4) 0.7977(4) 0.6383(12) 0.035 Uiso calc R 1 . .
C C57 0.52659(13) 0.78938(6) 0.72671(18) 0.0220(4) Uani d . 1 . .
H H57 0.52769(13) 0.8174(6) 0.6947(7) 0.026 Uiso calc R 1 . .
C C58 0.61503(15) 0.78330(9) 0.8323(2) 0.0416(6) Uani d . 1 . .
H H58A 0.6173(6) 0.7545(4) 0.8659(12) 0.062 Uiso calc R 1 . .
H H58B 0.6161(6) 0.8029(5) 0.9058(13) 0.062 Uiso calc R 1 . .
H H58C 0.6709(8) 0.7884(5) 0.7963(7) 0.062 Uiso calc R 1 . .
C C59 0.52549(16) 0.76154(7) 0.6148(2) 0.0337(5) Uani d . 1 . .
H H59A 0.5312(11) 0.7327(4) 0.6459(5) 0.050 Uiso calc R 1 . .
H H59B 0.5792(9) 0.7683(3) 0.5770(11) 0.050 Uiso calc R 1 . .
H H59C 0.4653(9) 0.7650(3) 0.5466(11) 0.050 Uiso calc R 1 . .
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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 C1 C12A . . 122.15(17) ?
C2 C1 H1 . . 118.9 ?
C12A C1 H1 . . 118.9 ?
C3 C2 C1 . . 117.68(16) ?
C3 C2 C14 . . 121.84(16) ?
C1 C2 C14 . . 120.38(17) ?
C4 C3 C2 . . 121.15(17) ?
C4 C3 H3 . . 119.4 ?
C2 C3 H3 . . 119.4 ?
C3 C4 C4A . . 120.68(17) ?
C3 C4 H4 . . 119.7 ?
C4A C4 H4 . . 119.7 ?
C4 C4A C12A . . 119.58(16) ?
C4 C4A N5 . . 118.43(16) ?
C12A C4A N5 . . 121.98(16) ?
C4A N5 C13 . . 110.42(14) ?
C4A N5 C6 . . 112.47(14) ?
C13 N5 C6 . . 107.98(14) ?
N5 C6 C6A . . 112.68(15) ?
N5 C6 H6A . . 109.1 ?
C6A C6 H6A . . 109.1 ?
N5 C6 H6B . . 109.1 ?
C6A C6 H6B . . 109.1 ?
H6A C6 H6B . . 107.8 ?
C10A C6A C7 . . 118.92(17) ?
C10A C6A C6 . . 120.65(16) ?
C7 C6A C6 . . 120.43(17) ?
C8 C7 C6A . . 122.38(18) ?
C8 C7 H7 . . 118.8 ?
C6A C7 H7 . . 118.8 ?
C7 C8 C9 . . 117.61(18) ?
C7 C8 C17 . . 121.04(18) ?
C9 C8 C17 . . 121.33(18) ?
C10 C9 C8 . . 121.21(19) ?
C10 C9 H9 . . 119.4 ?
C8 C9 H9 . . 119.4 ?
C9 C10 C10A . . 120.51(19) ?
C9 C10 H10 . . 119.7 ?
C10A C10 H10 . . 119.7 ?
C10 C10A C6A . . 119.33(17) ?
C10 C10A N11 . . 119.06(17) ?
C6A C10A N11 . . 121.60(17) ?
C10A N11 C13 . . 110.77(15) ?
C10A N11 C12 . . 111.84(14) ?
C13 N11 C12 . . 107.92(14) ?
N11 C12 C12A . . 112.60(15) ?
N11 C12 H12A . . 109.1 ?
C12A C12 H12A . . 109.1 ?
N11 C12 H12B . . 109.1 ?
C12A C12 H12B . . 109.1 ?
H12A C12 H12B . . 107.8 ?
C4A C12A C1 . . 118.77(16) ?
C4A C12A C12 . . 120.35(16) ?
C1 C12A C12 . . 120.87(16) ?
N5 C13 N11 . . 111.91(14) ?
N5 C13 H13A . . 109.2 ?
N11 C13 H13A . . 109.2 ?
N5 C13 H13B . . 109.2 ?
N11 C13 H13B . . 109.2 ?
H13A C13 H13B . . 107.9 ?
C2 C14 C15 . . 113.00(16) ?
C2 C14 C16 . . 109.92(15) ?
C15 C14 C16 . . 110.45(15) ?
C2 C14 H14 . . 107.8 ?
C15 C14 H14 . . 107.8 ?
C16 C14 H14 . . 107.8 ?
C14 C15 H15A . . 109.5 ?
C14 C15 H15B . . 109.5 ?
H15A C15 H15B . . 109.5 ?
C14 C15 H15C . . 109.5 ?
H15A C15 H15C . . 109.5 ?
H15B C15 H15C . . 109.5 ?
C14 C16 H16A . . 109.5 ?
C14 C16 H16B . . 109.5 ?
H16A C16 H16B . . 109.5 ?
C14 C16 H16C . . 109.5 ?
H16A C16 H16C . . 109.5 ?
H16B C16 H16C . . 109.5 ?
C8 C17 C19 . . 112.67(17) ?
C8 C17 C18 . . 110.60(17) ?
C19 C17 C18 . . 110.21(17) ?
C8 C17 H17 . . 107.7 ?
C19 C17 H17 . . 107.7 ?
C18 C17 H17 . . 107.7 ?
C17 C18 H18A . . 109.5 ?
C17 C18 H18B . . 109.5 ?
H18A C18 H18B . . 109.5 ?
C17 C18 H18C . . 109.5 ?
H18A C18 H18C . . 109.5 ?
H18B C18 H18C . . 109.5 ?
C17 C19 H19A . . 109.5 ?
C17 C19 H19B . . 109.5 ?
H19A C19 H19B . . 109.5 ?
C17 C19 H19C . . 109.5 ?
H19A C19 H19C . . 109.5 ?
H19B C19 H19C . . 109.5 ?
C32A C21 C22 . . 122.10(17) ?
C32A C21 H21 . . 118.9 ?
C22 C21 H21 . . 118.9 ?
C21 C22 C23 . . 117.64(17) ?
C21 C22 C34 . . 120.14(16) ?
C23 C22 C34 . . 122.17(16) ?
C24 C23 C22 . . 121.09(17) ?
C24 C23 H23 . . 119.5 ?
C22 C23 H23 . . 119.5 ?
C23 C24 C24A . . 120.68(17) ?
C23 C24 H24 . . 119.7 ?
C24A C24 H24 . . 119.7 ?
C24 C24A C32A . . 119.42(16) ?
C24 C24A N25 . . 118.59(16) ?
C32A C24A N25 . . 121.98(16) ?
C24A N25 C33 . . 110.37(14) ?
C24A N25 C26 . . 112.39(14) ?
C33 N25 C26 . . 108.34(14) ?
N25 C26 C26A . . 112.90(15) ?
N25 C26 H26A . . 109.0 ?
C26A C26 H26A . . 109.0 ?
N25 C26 H26B . . 109.0 ?
C26A C26 H26B . . 109.0 ?
H26A C26 H26B . . 107.8 ?
C30A C26A C27 . . 118.93(17) ?
C30A C26A C26 . . 120.48(16) ?
C27 C26A C26 . . 120.59(17) ?
C28 C27 C26A . . 122.13(18) ?
C28 C27 H27 . . 118.9 ?
C26A C27 H27 . . 118.9 ?
C27 C28 C29 . . 117.62(18) ?
C27 C28 C37 . . 122.45(18) ?
C29 C28 C37 . . 119.88(17) ?
C30 C29 C28 . . 121.28(19) ?
C30 C29 H29 . . 119.4 ?
C28 C29 H29 . . 119.4 ?
C29 C30 C30A . . 120.47(19) ?
C29 C30 H30 . . 119.8 ?
C30A C30 H30 . . 119.8 ?
C30 C30A C26A . . 119.55(17) ?
C30 C30A N31 . . 118.95(17) ?
C26A C30A N31 . . 121.49(16) ?
C30A N31 C33 . . 110.83(15) ?
C30A N31 C32 . . 112.57(14) ?
C33 N31 C32 . . 108.09(14) ?
N31 C32 C32A . . 112.84(15) ?
N31 C32 H32A . . 109.0 ?
C32A C32 H32A . . 109.0 ?
N31 C32 H32B . . 109.0 ?
C32A C32 H32B . . 109.0 ?
H32A C32 H32B . . 107.8 ?
C21 C32A C24A . . 119.05(16) ?
C21 C32A C32 . . 120.93(16) ?
C24A C32A C32 . . 120.01(16) ?
N25 C33 N31 . . 112.00(14) ?
N25 C33 H33A . . 109.2 ?
N31 C33 H33A . . 109.2 ?
N25 C33 H33B . . 109.2 ?
N31 C33 H33B . . 109.2 ?
H33A C33 H33B . . 107.9 ?
C22 C34 C35 . . 113.16(15) ?
C22 C34 C36 . . 110.07(15) ?
C35 C34 C36 . . 110.38(15) ?
C22 C34 H34 . . 107.7 ?
C35 C34 H34 . . 107.7 ?
C36 C34 H34 . . 107.7 ?
C34 C35 H35A . . 109.5 ?
C34 C35 H35B . . 109.5 ?
H35A C35 H35B . . 109.5 ?
C34 C35 H35C . . 109.5 ?
H35A C35 H35C . . 109.5 ?
H35B C35 H35C . . 109.5 ?
C34 C36 H36A . . 109.5 ?
C34 C36 H36B . . 109.5 ?
H36A C36 H36B . . 109.5 ?
C34 C36 H36C . . 109.5 ?
H36A C36 H36C . . 109.5 ?
H36B C36 H36C . . 109.5 ?
C28 C37 C39 . . 113.42(16) ?
C28 C37 C38 . . 110.49(16) ?
C39 C37 C38 . . 110.61(18) ?
C28 C37 H37 . . 107.3 ?
C39 C37 H37 . . 107.3 ?
C38 C37 H37 . . 107.3 ?
C37 C38 H38A . . 109.5 ?
C37 C38 H38B . . 109.5 ?
H38A C38 H38B . . 109.5 ?
C37 C38 H38C . . 109.5 ?
H38A C38 H38C . . 109.5 ?
H38B C38 H38C . . 109.5 ?
C37 C39 H39A . . 109.5 ?
C37 C39 H39B . . 109.5 ?
H39A C39 H39B . . 109.5 ?
C37 C39 H39C . . 109.5 ?
H39A C39 H39C . . 109.5 ?
H39B C39 H39C . . 109.5 ?
C42 C41 C52A . . 122.05(17) ?
C42 C41 H41 . . 119.0 ?
C52A C41 H41 . . 119.0 ?
C41 C42 C43 . . 117.77(17) ?
C41 C42 C54 . . 119.95(16) ?
C43 C42 C54 . . 122.17(17) ?
C44 C43 C42 . . 120.98(17) ?
C44 C43 H43 . . 119.5 ?
C42 C43 H43 . . 119.5 ?
C43 C44 C44A . . 121.05(17) ?
C43 C44 H44 . . 119.5 ?
C44A C44 H44 . . 119.5 ?
C44 C44A C52A . . 119.08(17) ?
C44 C44A N45 . . 118.90(16) ?
C52A C44A N45 . . 122.01(16) ?
C44A N45 C53 . . 110.14(14) ?
C44A N45 C46 . . 112.52(14) ?
C53 N45 C46 . . 108.35(14) ?
N45 C46 C46A . . 112.91(15) ?
N45 C46 H46A . . 109.0 ?
C46A C46 H46A . . 109.0 ?
N45 C46 H46B . . 109.0 ?
C46A C46 H46B . . 109.0 ?
H46A C46 H46B . . 107.8 ?
C50A C46A C47 . . 118.95(17) ?
C50A C46A C46 . . 120.50(16) ?
C47 C46A C46 . . 120.54(17) ?
C48 C47 C46A . . 122.12(18) ?
C48 C47 H47 . . 118.9 ?
C46A C47 H47 . . 118.9 ?
C47 C48 C49 . . 117.57(18) ?
C47 C48 C57 . . 123.40(18) ?
C49 C48 C57 . . 118.96(17) ?
C50 C49 C48 . . 121.35(19) ?
C50 C49 H49 . . 119.3 ?
C48 C49 H49 . . 119.3 ?
C49 C50 C50A . . 120.50(19) ?
C49 C50 H50 . . 119.8 ?
C50A C50 H50 . . 119.8 ?
C50 C50A C46A . . 119.48(17) ?
C50 C50A N51 . . 118.89(17) ?
C46A C50A N51 . . 121.62(17) ?
C50A N51 C53 . . 110.65(15) ?
C50A N51 C52 . . 112.08(14) ?
C53 N51 C52 . . 108.40(15) ?
N51 C52 C52A . . 112.93(15) ?
N51 C52 H52A . . 109.0 ?
C52A C52 H52A . . 109.0 ?
N51 C52 H52B . . 109.0 ?
C52A C52 H52B . . 109.0 ?
H52A C52 H52B . . 107.8 ?
C41 C52A C44A . . 119.06(17) ?
C41 C52A C52 . . 120.81(16) ?
C44A C52A C52 . . 120.12(16) ?
N51 C53 N45 . . 112.19(15) ?
N51 C53 H53A . . 109.2 ?
N45 C53 H53A . . 109.2 ?
N51 C53 H53B . . 109.2 ?
N45 C53 H53B . . 109.2 ?
H53A C53 H53B . . 107.9 ?
C42 C54 C55 . . 113.23(16) ?
C42 C54 C56 . . 110.04(15) ?
C55 C54 C56 . . 110.30(16) ?
C42 C54 H54 . . 107.7 ?
C55 C54 H54 . . 107.7 ?
C56 C54 H54 . . 107.7 ?
C54 C55 H55A . . 109.5 ?
C54 C55 H55B . . 109.5 ?
H55A C55 H55B . . 109.5 ?
C54 C55 H55C . . 109.5 ?
H55A C55 H55C . . 109.5 ?
H55B C55 H55C . . 109.5 ?
C54 C56 H56A . . 109.5 ?
C54 C56 H56B . . 109.5 ?
H56A C56 H56B . . 109.5 ?
C54 C56 H56C . . 109.5 ?
H56A C56 H56C . . 109.5 ?
H56B C56 H56C . . 109.5 ?
C59 C57 C48 . . 114.39(17) ?
C59 C57 C58 . . 110.12(19) ?
C48 C57 C58 . . 110.48(16) ?
C59 C57 H57 . . 107.2 ?
C48 C57 H57 . . 107.2 ?
C58 C57 H57 . . 107.2 ?
C57 C58 H58A . . 109.5 ?
C57 C58 H58B . . 109.5 ?
H58A C58 H58B . . 109.5 ?
C57 C58 H58C . . 109.5 ?
H58A C58 H58C . . 109.5 ?
H58B C58 H58C . . 109.5 ?
C57 C59 H59A . . 109.5 ?
C57 C59 H59B . . 109.5 ?
H59A C59 H59B . . 109.5 ?
C57 C59 H59C . . 109.5 ?
H59A C59 H59C . . 109.5 ?
H59B C59 H59C . . 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 C2 . 1.395(2) ?
C1 C12A . 1.398(3) ?
C1 H1 . 0.9724 ?
C2 C3 . 1.394(3) ?
C2 C14 . 1.516(2) ?
C3 C4 . 1.382(3) ?
C3 H3 . 0.9652 ?
C4 C4A . 1.392(3) ?
C4 H4 . 0.9308 ?
C4A C12A . 1.397(3) ?
C4A N5 . 1.438(2) ?
N5 C13 . 1.468(2) ?
N5 C6 . 1.475(2) ?
C6 C6A . 1.512(3) ?
C6 H6A . 1.0039 ?
C6 H6B . 1.0039 ?
C6A C10A . 1.397(3) ?
C6A C7 . 1.399(2) ?
C7 C8 . 1.384(3) ?
C7 H7 . 0.9902 ?
C8 C9 . 1.395(3) ?
C8 C17 . 1.516(3) ?
C9 C10 . 1.387(3) ?
C9 H9 . 1.0016 ?
C10 C10A . 1.392(3) ?
C10 H10 . 0.9945 ?
C10A N11 . 1.438(2) ?
N11 C13 . 1.469(2) ?
N11 C12 . 1.478(2) ?
C12 C12A . 1.515(2) ?
C12 H12A . 0.9872 ?
C12 H12B . 0.9872 ?
C13 H13A . 1.0026 ?
C13 H13B . 1.0026 ?
C14 C15 . 1.530(3) ?
C14 C16 . 1.531(3) ?
C14 H14 . 0.9964 ?
C15 H15A . 1.0072 ?
C15 H15B . 1.0072 ?
C15 H15C . 1.0072 ?
C16 H16A . 0.9952 ?
C16 H16B . 0.9952 ?
C16 H16C . 0.9952 ?
C17 C19 . 1.525(3) ?
C17 C18 . 1.532(3) ?
C17 H17 . 1.0100 ?
C18 H18A . 0.9979 ?
C18 H18B . 0.9979 ?
C18 H18C . 0.9979 ?
C19 H19A . 1.0433 ?
C19 H19B . 1.0433 ?
C19 H19C . 1.0433 ?
C21 C32A . 1.394(2) ?
C21 C22 . 1.394(2) ?
C21 H21 . 0.9757 ?
C22 C23 . 1.395(3) ?
C22 C34 . 1.518(2) ?
C23 C24 . 1.384(3) ?
C23 H23 . 0.9585 ?
C24 C24A . 1.390(2) ?
C24 H24 . 0.9543 ?
C24A C32A . 1.398(2) ?
C24A N25 . 1.437(2) ?
N25 C33 . 1.464(2) ?
N25 C26 . 1.478(2) ?
C26 C26A . 1.516(3) ?
C26 H26A . 0.9963 ?
C26 H26B . 0.9963 ?
C26A C30A . 1.398(3) ?
C26A C27 . 1.400(3) ?
C27 C28 . 1.390(3) ?
C27 H27 . 0.9790 ?
C28 C29 . 1.395(3) ?
C28 C37 . 1.516(3) ?
C29 C30 . 1.388(3) ?
C29 H29 . 0.9952 ?
C30 C30A . 1.389(3) ?
C30 H30 . 0.9878 ?
C30A N31 . 1.437(2) ?
N31 C33 . 1.464(2) ?
N31 C32 . 1.476(2) ?
C32 C32A . 1.520(2) ?
C32 H32A . 0.9953 ?
C32 H32B . 0.9953 ?
C33 H33A . 0.9995 ?
C33 H33B . 0.9995 ?
C34 C35 . 1.525(3) ?
C34 C36 . 1.533(3) ?
C34 H34 . 0.9888 ?
C35 H35A . 1.0128 ?
C35 H35B . 1.0128 ?
C35 H35C . 1.0128 ?
C36 H36A . 0.9949 ?
C36 H36B . 0.9949 ?
C36 H36C . 0.9949 ?
C37 C39 . 1.526(3) ?
C37 C38 . 1.529(3) ?
C37 H37 . 1.0115 ?
C38 H38A . 1.0033 ?
C38 H38B . 1.0033 ?
C38 H38C . 1.0033 ?
C39 H39A . 1.0248 ?
C39 H39B . 1.0248 ?
C39 H39C . 1.0248 ?
C41 C42 . 1.392(3) ?
C41 C52A . 1.397(2) ?
C41 H41 . 0.9631 ?
C42 C43 . 1.396(3) ?
C42 C54 . 1.520(3) ?
C43 C44 . 1.381(3) ?
C43 H43 . 0.9631 ?
C44 C44A . 1.391(3) ?
C44 H44 . 0.9465 ?
C44A C52A . 1.401(2) ?
C44A N45 . 1.434(2) ?
N45 C53 . 1.466(2) ?
N45 C46 . 1.476(2) ?
C46 C46A . 1.517(3) ?
C46 H46A . 1.0005 ?
C46 H46B . 1.0005 ?
C46A C50A . 1.398(3) ?
C46A C47 . 1.400(3) ?
C47 C48 . 1.390(3) ?
C47 H47 . 0.9724 ?
C48 C49 . 1.400(3) ?
C48 C57 . 1.521(3) ?
C49 C50 . 1.381(3) ?
C49 H49 . 1.0006 ?
C50 C50A . 1.394(3) ?
C50 H50 . 1.0000 ?
C50A N51 . 1.436(2) ?
N51 C53 . 1.464(2) ?
N51 C52 . 1.474(2) ?
C52 C52A . 1.518(2) ?
C52 H52A . 0.9969 ?
C52 H52B . 0.9969 ?
C53 H53A . 1.0162 ?
C53 H53B . 1.0162 ?
C54 C55 . 1.528(3) ?
C54 C56 . 1.531(3) ?
C54 H54 . 0.9659 ?
C55 H55A . 1.0002 ?
C55 H55B . 1.0002 ?
C55 H55C . 1.0002 ?
C56 H56A . 1.0086 ?
C56 H56B . 1.0086 ?
C56 H56C . 1.0086 ?
C57 C59 . 1.515(3) ?
C57 C58 . 1.522(3) ?
C57 H57 . 0.9961 ?
C58 H58A . 1.0211 ?
C58 H58B . 1.0211 ?
C58 H58C . 1.0211 ?
C59 H59A . 1.0130 ?
C59 H59B . 1.0130 ?
C59 H59C . 1.0130 ?
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C12A C1 C2 C3 . . . . 0.6(3) ?
C12A C1 C2 C14 . . . . 177.04(16) ?
C1 C2 C3 C4 . . . . -0.8(3) ?
C14 C2 C3 C4 . . . . -177.14(16) ?
C2 C3 C4 C4A . . . . 0.6(3) ?
C3 C4 C4A C12A . . . . -0.2(3) ?
C3 C4 C4A N5 . . . . 178.93(16) ?
C4 C4A N5 C13 . . . . -159.52(16) ?
C12A C4A N5 C13 . . . . 19.5(2) ?
C4 C4A N5 C6 . . . . 79.8(2) ?
C12A C4A N5 C6 . . . . -101.15(19) ?
C4A N5 C6 C6A . . . . 77.51(19) ?
C13 N5 C6 C6A . . . . -44.58(19) ?
N5 C6 C6A C10A . . . . 11.4(2) ?
N5 C6 C6A C7 . . . . -168.45(15) ?
C10A C6A C7 C8 . . . . -1.1(3) ?
C6 C6A C7 C8 . . . . 178.78(17) ?
C6A C7 C8 C9 . . . . -0.3(3) ?
C6A C7 C8 C17 . . . . 178.40(17) ?
C7 C8 C9 C10 . . . . 0.9(3) ?
C17 C8 C9 C10 . . . . -177.88(18) ?
C8 C9 C10 C10A . . . . 0.0(3) ?
C9 C10 C10A C6A . . . . -1.5(3) ?
C9 C10 C10A N11 . . . . 177.75(17) ?
C7 C6A C10A C10 . . . . 2.0(3) ?
C6 C6A C10A C10 . . . . -177.88(17) ?
C7 C6A C10A N11 . . . . -177.25(16) ?
C6 C6A C10A N11 . . . . 2.9(3) ?
C10 C10A N11 C13 . . . . -161.62(16) ?
C6A C10A N11 C13 . . . . 17.6(2) ?
C10 C10A N11 C12 . . . . 77.9(2) ?
C6A C10A N11 C12 . . . . -102.84(19) ?
C10A N11 C12 C12A . . . . 76.98(19) ?
C13 N11 C12 C12A . . . . -45.10(19) ?
C4 C4A C12A C1 . . . . 0.0(3) ?
N5 C4A C12A C1 . . . . -179.06(16) ?
C4 C4A C12A C12 . . . . 179.36(16) ?
N5 C4A C12A C12 . . . . 0.3(3) ?
C2 C1 C12A C4A . . . . -0.2(3) ?
C2 C1 C12A C12 . . . . -179.60(16) ?
N11 C12 C12A C4A . . . . 13.1(2) ?
N11 C12 C12A C1 . . . . -167.51(15) ?
C4A N5 C13 N11 . . . . -54.65(19) ?
C6 N5 C13 N11 . . . . 68.69(19) ?
C10A N11 C13 N5 . . . . -53.93(19) ?
C12 N11 C13 N5 . . . . 68.81(18) ?
C3 C2 C14 C15 . . . . -40.5(2) ?
C1 C2 C14 C15 . . . . 143.25(17) ?
C3 C2 C14 C16 . . . . 83.4(2) ?
C1 C2 C14 C16 . . . . -92.9(2) ?
C7 C8 C17 C19 . . . . 128.3(2) ?
C9 C8 C17 C19 . . . . -53.0(3) ?
C7 C8 C17 C18 . . . . -107.8(2) ?
C9 C8 C17 C18 . . . . 70.9(2) ?
C32A C21 C22 C23 . . . . -0.1(3) ?
C32A C21 C22 C34 . . . . 177.44(16) ?
C21 C22 C23 C24 . . . . 0.6(3) ?
C34 C22 C23 C24 . . . . -176.92(16) ?
C22 C23 C24 C24A . . . . -0.2(3) ?
C23 C24 C24A C32A . . . . -0.6(3) ?
C23 C24 C24A N25 . . . . 178.33(16) ?
C24 C24A N25 C33 . . . . -159.01(16) ?
C32A C24A N25 C33 . . . . 19.9(2) ?
C24 C24A N25 C26 . . . . 79.9(2) ?
C32A C24A N25 C26 . . . . -101.20(19) ?
C24A N25 C26 C26A . . . . 79.35(19) ?
C33 N25 C26 C26A . . . . -42.87(19) ?
N25 C26 C26A C30A . . . . 10.1(2) ?
N25 C26 C26A C27 . . . . -169.85(16) ?
C30A C26A C27 C28 . . . . -1.1(3) ?
C26 C26A C27 C28 . . . . 178.82(17) ?
C26A C27 C28 C29 . . . . 0.0(3) ?
C26A C27 C28 C37 . . . . 177.41(17) ?
C27 C28 C29 C30 . . . . 0.8(3) ?
C37 C28 C29 C30 . . . . -176.70(17) ?
C28 C29 C30 C30A . . . . -0.4(3) ?
C29 C30 C30A C26A . . . . -0.7(3) ?
C29 C30 C30A N31 . . . . 178.32(17) ?
C27 C26A C30A C30 . . . . 1.4(3) ?
C26 C26A C30A C30 . . . . -178.49(17) ?
C27 C26A C30A N31 . . . . -177.56(16) ?
C26 C26A C30A N31 . . . . 2.5(3) ?
C30 C30A N31 C33 . . . . -159.95(16) ?
C26A C30A N31 C33 . . . . 19.1(2) ?
C30 C30A N31 C32 . . . . 78.9(2) ?
C26A C30A N31 C32 . . . . -102.13(19) ?
C30A N31 C32 C32A . . . . 78.76(19) ?
C33 N31 C32 C32A . . . . -43.98(19) ?
C22 C21 C32A C24A . . . . -0.7(3) ?
C22 C21 C32A C32 . . . . -179.50(16) ?
C24 C24A C32A C21 . . . . 1.0(2) ?
N25 C24A C32A C21 . . . . -177.85(16) ?
C24 C24A C32A C32 . . . . 179.83(16) ?
N25 C24A C32A C32 . . . . 1.0(2) ?
N31 C32 C32A C21 . . . . -169.49(15) ?
N31 C32 C32A C24A . . . . 11.7(2) ?
C24A N25 C33 N31 . . . . -55.38(19) ?
C26 N25 C33 N31 . . . . 68.07(18) ?
C30A N31 C33 N25 . . . . -55.03(19) ?
C32 N31 C33 N25 . . . . 68.77(18) ?
C21 C22 C34 C35 . . . . 153.52(17) ?
C23 C22 C34 C35 . . . . -29.1(2) ?
C21 C22 C34 C36 . . . . -82.5(2) ?
C23 C22 C34 C36 . . . . 95.0(2) ?
C27 C28 C37 C39 . . . . 47.9(3) ?
C29 C28 C37 C39 . . . . -134.80(19) ?
C27 C28 C37 C38 . . . . -77.0(2) ?
C29 C28 C37 C38 . . . . 100.4(2) ?
C52A C41 C42 C43 . . . . 0.2(3) ?
C52A C41 C42 C54 . . . . 176.54(16) ?
C41 C42 C43 C44 . . . . -0.2(3) ?
C54 C42 C43 C44 . . . . -176.49(16) ?
C42 C43 C44 C44A . . . . 0.2(3) ?
C43 C44 C44A C52A . . . . -0.2(3) ?
C43 C44 C44A N45 . . . . 178.45(16) ?
C44 C44A N45 C53 . . . . -157.78(16) ?
C52A C44A N45 C53 . . . . 20.8(2) ?
C44 C44A N45 C46 . . . . 81.2(2) ?
C52A C44A N45 C46 . . . . -100.16(19) ?
C44A N45 C46 C46A . . . . 79.14(19) ?
C53 N45 C46 C46A . . . . -42.9(2) ?
N45 C46 C46A C50A . . . . 10.8(2) ?
N45 C46 C46A C47 . . . . -170.22(16) ?
C50A C46A C47 C48 . . . . -0.7(3) ?
C46 C46A C47 C48 . . . . -179.68(17) ?
C46A C47 C48 C49 . . . . -0.6(3) ?
C46A C47 C48 C57 . . . . 176.48(17) ?
C47 C48 C49 C50 . . . . 0.9(3) ?
C57 C48 C49 C50 . . . . -176.36(18) ?
C48 C49 C50 C50A . . . . 0.2(3) ?
C49 C50 C50A C46A . . . . -1.5(3) ?
C49 C50 C50A N51 . . . . 177.81(17) ?
C47 C46A C50A C50 . . . . 1.7(3) ?
C46 C46A C50A C50 . . . . -179.24(17) ?
C47 C46A C50A N51 . . . . -177.56(16) ?
C46 C46A C50A N51 . . . . 1.5(3) ?
C50 C50A N51 C53 . . . . -159.58(17) ?
C46A C50A N51 C53 . . . . 19.7(2) ?
C50 C50A N51 C52 . . . . 79.3(2) ?
C46A C50A N51 C52 . . . . -101.4(2) ?
C50A N51 C52 C52A . . . . 79.20(19) ?
C53 N51 C52 C52A . . . . -43.21(19) ?
C42 C41 C52A C44A . . . . -0.2(3) ?
C42 C41 C52A C52 . . . . -178.69(16) ?
C44 C44A C52A C41 . . . . 0.2(2) ?
N45 C44A C52A C41 . . . . -178.45(15) ?
C44 C44A C52A C52 . . . . 178.72(16) ?
N45 C44A C52A C52 . . . . 0.1(3) ?
N51 C52 C52A C41 . . . . -169.87(15) ?
N51 C52 C52A C44A . . . . 11.6(2) ?
C50A N51 C53 N45 . . . . -55.07(19) ?
C52 N51 C53 N45 . . . . 68.21(18) ?
C44A N45 C53 N51 . . . . -55.60(19) ?
C46 N45 C53 N51 . . . . 67.86(19) ?
C41 C42 C54 C55 . . . . 149.00(17) ?
C43 C42 C54 C55 . . . . -34.8(2) ?
C41 C42 C54 C56 . . . . -87.1(2) ?
C43 C42 C54 C56 . . . . 89.1(2) ?
C47 C48 C57 C59 . . . . 25.2(3) ?
C49 C48 C57 C59 . . . . -157.69(18) ?
C47 C48 C57 C58 . . . . -99.7(2) ?
C49 C48 C57 C58 . . . . 77.4(2) ?
