#------------------------------------------------------------------------------
#$Date: 2016-03-21 05:35:49 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178486 $
#$URL: svn://www.crystallography.net/cod/cif/4/03/07/4030799.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_4030799
loop_
_publ_author_name
'Moussodia, Ralph-Olivier'
'Acherar, Samir'
'Romero, Eugénie'
'Didierjean, Claude'
'Jamart-Grégoire, Brigitte'
_publ_section_title
;
 Evidence of Nanotubular Self-Organization in Solution and Solid States of
 Heterochiral Cyclo 1:1 [α/α-N(α)-Bn-hydrazino]mers Series.
;
_journal_issue                   6
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              3022
_journal_page_last               3029
_journal_paper_doi               10.1021/jo502684g
_journal_volume                  80
_journal_year                    2015
_chemical_absolute_configuration syn
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C32 H46 N6 O4'
_chemical_formula_sum            'C32 H46 N6 O4'
_chemical_formula_weight         578.75
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      5
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2013-10-31T12:39:32-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 120.110(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   27.793(2)
_cell_length_b                   9.7527(4)
_cell_length_c                   27.915(2)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_measurement_wavelength     0.71073
_cell_volume                     6545.5(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1004
_diffrn_reflns_av_unetI/netI     0.0661
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            25677
_diffrn_reflns_theta_full        21.2
_diffrn_reflns_theta_max         21.2
_diffrn_reflns_theta_min         1.69
_exptl_absorpt_coefficient_mu    0.079
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.175
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2496
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.992
_refine_diff_density_min         -0.434
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.31
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     751
_refine_ls_number_reflns         3844
_refine_ls_number_restraints     697
_refine_ls_restrained_S_all      1.203
_refine_ls_R_factor_all          0.1338
_refine_ls_R_factor_gt           0.1132
_refine_ls_shift/su_max          0.026
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2899
_refine_ls_wR_factor_ref         0.3126
_reflns_number_gt                3052
_reflns_number_total             3844
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            jo502684g_si_002.cif
_cod_data_source_block           rom89
_cod_depositor_comments          'Adding full bibliography for 4030799.cif.'
_cod_original_cell_volume        6545.5(7)
_cod_database_code               4030799
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, 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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
O1A O 0.4349(3) 0.3954(8) 0.0325(4) 0.049(2) Uani 1 1 d U
O2A O 0.4095(3) 0.7201(9) -0.0992(4) 0.055(2) Uani 1 1 d U
N1A N 0.5410(4) 0.5226(10) 0.0798(4) 0.045(2) Uani 1 1 d U
H1A H 0.5385 0.4365 0.0694 0.054 Uiso 1 1 calc R
N2A N 0.4060(4) 0.6130(11) 0.0025(4) 0.048(2) Uani 1 1 d U
H2A H 0.4134 0.7001 0.0115 0.058 Uiso 1 1 calc R
N3A N 0.3564(4) 0.5817(10) -0.0474(4) 0.045(2) Uani 1 1 d U
C1A C 0.4951(5) 0.5832(12) 0.0845(5) 0.039(2) Uani 1 1 d U
H1A1 H 0.4949 0.6847 0.0793 0.047 Uiso 1 1 calc R
C2A C 0.4420(5) 0.5217(13) 0.0365(5) 0.046(3) Uani 1 1 d U
C3A C 0.3684(5) 0.5146(13) -0.0867(5) 0.046(2) Uani 1 1 d U
H3A H 0.3818 0.4192 -0.0738 0.055 Uiso 1 1 calc R
C4A C 0.4134(5) 0.5944(12) -0.0909(5) 0.043(3) Uani 1 1 d U
C5A C 0.5017(5) 0.5533(14) 0.1413(5) 0.051(3) Uani 1 1 d U
H5A1 H 0.5007 0.4528 0.1456 0.061 Uiso 1 1 calc R
H5A2 H 0.5386 0.5864 0.1702 0.061 Uiso 1 1 calc R
C6A C 0.4578(5) 0.6181(15) 0.1507(6) 0.052(3) Uani 1 1 d U
H6A H 0.4204 0.5929 0.119 0.062 Uiso 1 1 calc R
C7A C 0.4622(6) 0.7728(13) 0.1540(6) 0.059(3) Uani 1 1 d U
H7A1 H 0.4583 0.8089 0.1194 0.088 Uiso 1 1 calc R
H7A2 H 0.4986 0.7992 0.1851 0.088 Uiso 1 1 calc R
H7A3 H 0.4327 0.8104 0.1595 0.088 Uiso 1 1 calc R
C8A C 0.4630(6) 0.5589(16) 0.2041(6) 0.064(4) Uani 1 1 d U
H8A1 H 0.46 0.4588 0.2012 0.096 Uiso 1 1 calc R
H8A2 H 0.4332 0.5958 0.2094 0.096 Uiso 1 1 calc R
H8A3 H 0.4991 0.5844 0.2357 0.096 Uiso 1 1 calc R
C9A C 0.3160(5) 0.4968(13) -0.0376(6) 0.050(3) Uani 1 1 d U
H9A1 H 0.2786 0.5011 -0.071 0.059 Uiso 1 1 calc R
H9A2 H 0.3282 0.3999 -0.0316 0.059 Uiso 1 1 calc R
C10A C 0.3129(5) 0.5471(14) 0.0111(6) 0.053(2) Uani 1 1 d U
C11A C 0.3159(5) 0.4582(15) 0.0514(6) 0.059(3) Uani 1 1 d U
H11A H 0.3181 0.3625 0.0463 0.071 Uiso 1 1 calc R
C12A C 0.3160(6) 0.4993(17) 0.0952(7) 0.065(3) Uani 1 1 d U
H12A H 0.3191 0.4342 0.122 0.078 Uiso 1 1 calc R
C13A C 0.3118(6) 0.6330(17) 0.1034(6) 0.065(3) Uani 1 1 d U
H13A H 0.314 0.6632 0.1368 0.078 Uiso 1 1 calc R
C14A C 0.3044(6) 0.7245(18) 0.0643(6) 0.064(3) Uani 1 1 d U
H14A H 0.2989 0.818 0.0698 0.077 Uiso 1 1 calc R
C15A C 0.3044(5) 0.6885(15) 0.0163(6) 0.056(3) Uani 1 1 d U
H15A H 0.2991 0.7539 -0.0112 0.067 Uiso 1 1 calc R
C16A C 0.3189(5) 0.5101(15) -0.1454(5) 0.056(3) Uani 1 1 d U
H16A H 0.2887 0.4575 -0.1457 0.084 Uiso 1 1 calc R
H16B H 0.33 0.4661 -0.1699 0.084 Uiso 1 1 calc R
H16C H 0.3061 0.6037 -0.1583 0.084 Uiso 1 1 calc R
O1B O 0.5756(3) 0.2274(8) 0.0801(4) 0.052(2) Uani 1 1 d U
O2B O 0.5590(3) -0.1082(8) -0.0289(4) 0.054(2) Uani 1 1 d U
N1B N 0.4753(4) 0.0987(11) 0.0626(4) 0.044(2) Uani 1 1 d U
H1B H 0.4682 0.1872 0.0595 0.053 Uiso 1 1 calc R
N2B N 0.6034(4) 0.0040(10) 0.0831(4) 0.049(2) Uani 1 1 d U
H2B H 0.598 -0.0817 0.0892 0.059 Uiso 1 1 calc R
N3B N 0.6434(4) 0.0310(11) 0.0683(4) 0.052(2) Uani 1 1 d U
C1B C 0.5303(5) 0.0553(13) 0.1059(5) 0.045(2) Uani 1 1 d U
H1B1 H 0.5311 -0.047 0.1089 0.054 Uiso 1 1 calc R
C2B C 0.5730(5) 0.1013(13) 0.0885(5) 0.046(2) Uani 1 1 d U
C3B C 0.6201(5) 0.0910(14) 0.0132(6) 0.050(2) Uani 1 1 d U
H3B H 0.6144 0.1919 0.0145 0.06 Uiso 1 1 calc R
C4B C 0.5639(5) 0.0186(14) -0.0284(5) 0.047(3) Uani 1 1 d U
C5B C 0.5451(5) 0.1169(15) 0.1610(5) 0.051(3) Uani 1 1 d U
H5B1 H 0.5388 0.2171 0.1559 0.062 Uiso 1 1 calc R
H5B2 H 0.5189 0.0802 0.1721 0.062 Uiso 1 1 calc R
C6B C 0.6015(5) 0.0948(14) 0.2068(5) 0.053(3) Uani 1 1 d U
H6B H 0.6279 0.1328 0.1957 0.064 Uiso 1 1 calc R
C7B C 0.6131(7) 0.167(2) 0.2606(6) 0.088(5) Uani 1 1 d U
H7B1 H 0.6511 0.1467 0.29 0.132 Uiso 1 1 calc R
H7B2 H 0.5867 0.134 0.2716 0.132 Uiso 1 1 calc R
H7B3 H 0.6087 0.2662 0.2544 0.132 Uiso 1 1 calc R
C8B C 0.6148(7) -0.0609(18) 0.2197(7) 0.097(6) Uani 1 1 d U
H8B1 H 0.6531 -0.0717 0.2502 0.145 Uiso 1 1 calc R
H8B2 H 0.6104 -0.1079 0.1867 0.145 Uiso 1 1 calc R
H8B3 H 0.5892 -0.1009 0.2304 0.145 Uiso 1 1 calc R
C9B C 0.6906(5) 0.1096(13) 0.1103(5) 0.046(2) Uani 1 1 d U
H9B1 H 0.6764 0.1869 0.1227 0.055 Uiso 1 1 calc R
H9B2 H 0.7114 0.1489 0.0933 0.055 Uiso 1 1 calc R
C10B C 0.7302(5) 0.0247(13) 0.1604(6) 0.049(3) Uani 1 1 d U
C11B C 0.7345(5) -0.1188(13) 0.1555(6) 0.055(3) Uani 1 1 d U
H11B H 0.7103 -0.1657 0.1221 0.067 Uiso 1 1 calc R
C12B C 0.7753(5) -0.1880(15) 0.2011(6) 0.058(3) Uani 1 1 d U
H12B H 0.7801 -0.2833 0.198 0.069 Uiso 1 1 calc R
C13B C 0.8092(6) -0.1232(14) 0.2510(6) 0.060(3) Uani 1 1 d U
H13B H 0.8354 -0.175 0.282 0.072 Uiso 1 1 calc R
C14B C 0.8051(6) 0.0146(16) 0.2558(6) 0.067(3) Uani 1 1 d U
H14B H 0.8293 0.0602 0.2896 0.08 Uiso 1 1 calc R
C15B C 0.7644(6) 0.0888(15) 0.2097(6) 0.060(3) Uani 1 1 d U
H15B H 0.7608 0.1847 0.213 0.072 Uiso 1 1 calc R
C16B C 0.6560(5) 0.0616(15) -0.0125(6) 0.057(3) Uani 1 1 d U
H16D H 0.6931 0.1009 0.0109 0.085 Uiso 1 1 calc R
H16E H 0.6389 0.1026 -0.0495 0.085 Uiso 1 1 calc R
H16F H 0.6592 -0.0378 -0.0154 0.085 Uiso 1 1 calc R
O1C O 0.5784(3) 0.5424(7) 0.4936(3) 0.0354(18) Uani 1 1 d U
O2C O 0.4517(3) 0.2123(8) 0.3943(3) 0.0368(19) Uani 1 1 d U
N1C N 0.5651(4) 0.4149(9) 0.5777(4) 0.034(2) Uani 1 1 d U
H1C H 0.5587 0.5038 0.5749 0.041 Uiso 1 1 calc R
N2C N 0.5712(3) 0.3248(9) 0.4620(4) 0.0304(18) Uani 1 1 d U
H2C H 0.5785 0.2388 0.4727 0.036 Uiso 1 1 calc R
N3C N 0.5487(3) 0.3508(9) 0.4054(4) 0.0323(17) Uani 1 1 d U
C1C C 0.6017(4) 0.3601(12) 0.5591(5) 0.034(2) Uani 1 1 d U
H1C1 H 0.5988 0.2579 0.5571 0.041 Uiso 1 1 calc R
C2C C 0.5826(4) 0.4187(11) 0.5013(5) 0.030(2) Uani 1 1 d U
C3C C 0.4927(4) 0.4145(11) 0.3799(4) 0.0307(15) Uani 1 1 d U
H3C H 0.496 0.5132 0.3908 0.037 Uiso 1 1 calc R
C4C C 0.4595(4) 0.3369(12) 0.4010(5) 0.0307(15) Uani 1 1 d U
C5C C 0.6614(4) 0.4019(12) 0.5999(5) 0.039(2) Uani 1 1 d U
H5C1 H 0.6725 0.3571 0.6358 0.047 Uiso 1 1 calc R
H5C2 H 0.6619 0.5021 0.6058 0.047 Uiso 1 1 calc R
C6C C 0.7057(5) 0.3685(12) 0.5839(5) 0.038(2) Uani 1 1 d U
H6C H 0.6976 0.4229 0.5503 0.046 Uiso 1 1 calc R
C7C C 0.7632(5) 0.4118(15) 0.6326(5) 0.052(3) Uani 1 1 d U
H7C1 H 0.7623 0.5094 0.6406 0.078 Uiso 1 1 calc R
H7C2 H 0.7918 0.396 0.6225 0.078 Uiso 1 1 calc R
H7C3 H 0.7717 0.3576 0.6655 0.078 Uiso 1 1 calc R
C8C C 0.7074(5) 0.2169(12) 0.5718(6) 0.047(3) Uani 1 1 d U
H8C1 H 0.6712 0.1888 0.5409 0.07 Uiso 1 1 calc R
H8C2 H 0.7159 0.1629 0.6048 0.07 Uiso 1 1 calc R
H8C3 H 0.7363 0.2014 0.562 0.07 Uiso 1 1 calc R
C9C C 0.5874(4) 0.4355(11) 0.3959(5) 0.036(2) Uani 1 1 d U
H9C1 H 0.5929 0.5248 0.4148 0.043 Uiso 1 1 calc R
H9C2 H 0.5705 0.4535 0.3558 0.043 Uiso 1 1 calc R
C10C C 0.6446(5) 0.3659(11) 0.4173(5) 0.035(2) Uani 1 1 d U
C11C C 0.6481(5) 0.2245(12) 0.4180(5) 0.041(3) Uani 1 1 d U
H11C H 0.6159 0.1701 0.4071 0.049 Uiso 1 1 calc R
C12C C 0.6996(5) 0.1623(12) 0.4350(5) 0.049(3) Uani 1 1 d U
H12C H 0.702 0.0652 0.4341 0.059 Uiso 1 1 calc R
C13C C 0.7461(5) 0.2403(12) 0.4528(5) 0.044(3) Uani 1 1 d U
H13C H 0.7811 0.1973 0.4654 0.053 Uiso 1 1 calc R
C14C C 0.7425(5) 0.3854(12) 0.4525(5) 0.044(3) Uani 1 1 d U
H14C H 0.7746 0.4407 0.4639 0.053 Uiso 1 1 calc R
C15C C 0.6899(5) 0.4456(13) 0.4349(5) 0.043(3) Uani 1 1 d U
H15C H 0.6866 0.5425 0.4356 0.052 Uiso 1 1 calc R
C16C C 0.4635(5) 0.4026(13) 0.3177(5) 0.045(3) Uani 1 1 d U
H16G H 0.4849 0.4511 0.3039 0.068 Uiso 1 1 calc R
H16H H 0.4263 0.4432 0.3016 0.068 Uiso 1 1 calc R
H16I H 0.4602 0.3056 0.3073 0.068 Uiso 1 1 calc R
O1D O 0.4475(3) 0.7081(7) 0.4057(3) 0.0375(19) Uani 1 1 d U
O2D O 0.5829(3) 1.0347(7) 0.4789(3) 0.0354(18) Uani 1 1 d U
N1D N 0.4235(3) 0.8361(9) 0.4829(4) 0.0294(19) Uani 1 1 d U
H1D H 0.4318 0.7484 0.4889 0.035 Uiso 1 1 calc R
N2D N 0.4671(3) 0.9261(9) 0.3927(4) 0.0339(18) Uani 1 1 d U
H2D H 0.459 1.0127 0.3942 0.041 Uiso 1 1 calc R
N3D N 0.5072(4) 0.8973(9) 0.3760(4) 0.0340(18) Uani 1 1 d U
C1D C 0.4050(4) 0.8920(11) 0.4274(5) 0.036(2) Uani 1 1 d U
H1D1 H 0.4083 0.9942 0.429 0.043 Uiso 1 1 calc R
C2D C 0.4407(5) 0.8309(12) 0.4063(5) 0.036(2) Uani 1 1 d U
C3D C 0.5561(4) 0.8325(11) 0.4225(4) 0.0292(19) Uani 1 1 d U
H3D H 0.5473 0.7354 0.4268 0.035 Uiso 1 1 calc R
C4D C 0.5720(4) 0.9133(12) 0.4754(5) 0.034(2) Uani 1 1 d U
C5D C 0.3435(4) 0.8489(11) 0.3902(5) 0.035(2) Uani 1 1 d U
H5D1 H 0.341 0.7487 0.3942 0.042 Uiso 1 1 calc R
H5D2 H 0.3215 0.8935 0.4048 0.042 Uiso 1 1 calc R
C6D C 0.3161(5) 0.8814(12) 0.3290(5) 0.046(3) Uani 1 1 d U
H6D H 0.3352 0.8262 0.3132 0.055 Uiso 1 1 calc R
C7D C 0.2557(6) 0.8370(17) 0.3003(6) 0.066(4) Uani 1 1 d U
H7D1 H 0.2379 0.8586 0.2607 0.099 Uiso 1 1 calc R
H7D2 H 0.2364 0.8858 0.3165 0.099 Uiso 1 1 calc R
H7D3 H 0.2536 0.738 0.3051 0.099 Uiso 1 1 calc R
C8D C 0.3194(5) 1.0319(12) 0.3161(5) 0.046(3) Uani 1 1 d U
H8D1 H 0.3011 1.0447 0.2759 0.069 Uiso 1 1 calc R
H8D2 H 0.3585 1.0596 0.3332 0.069 Uiso 1 1 calc R
H8D3 H 0.3007 1.0883 0.331 0.069 Uiso 1 1 calc R
C9D C 0.4807(5) 0.8196(12) 0.3248(5) 0.037(2) Uani 1 1 d U
H9D1 H 0.4615 0.7395 0.3295 0.044 Uiso 1 1 calc R
H9D2 H 0.5096 0.7845 0.3172 0.044 Uiso 1 1 calc R
C10D C 0.4392(5) 0.9018(13) 0.2758(5) 0.046(2) Uani 1 1 d U
C11D C 0.3869(5) 0.8573(18) 0.2409(6) 0.067(3) Uani 1 1 d U
H11D H 0.3757 0.7709 0.2478 0.08 Uiso 1 1 calc R
C12D C 0.3478(7) 0.935(2) 0.1941(6) 0.079(4) Uani 1 1 d U
H12D H 0.3106 0.9059 0.1706 0.095 Uiso 1 1 calc R
C13D C 0.3684(8) 1.0589(18) 0.1853(7) 0.087(4) Uani 1 1 d U
H13D H 0.3439 1.1139 0.1545 0.104 Uiso 1 1 calc R
C14D C 0.4203(8) 1.1031(18) 0.2179(6) 0.085(4) Uani 1 1 d U
H14D H 0.432 1.1862 0.2091 0.102 Uiso 1 1 calc R
C15D C 0.4579(7) 1.0291(14) 0.2648(6) 0.069(4) Uani 1 1 d U
H15D H 0.4946 1.0619 0.2887 0.083 Uiso 1 1 calc R
C16D C 0.6046(5) 0.8361(11) 0.4112(5) 0.038(3) Uani 1 1 d U
H16J H 0.5946 0.7845 0.3773 0.057 Uiso 1 1 calc R
H16K H 0.6375 0.7948 0.4424 0.057 Uiso 1 1 calc R
H16L H 0.6127 0.9314 0.4065 0.057 Uiso 1 1 calc R
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 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0 '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
C4A N1A C1A 122.1(10) 2_655 .
C4A N1A H1A 119 2_655 .
C1A N1A H1A 119 . .
C2A N2A N3A 125.1(11) . .
C2A N2A H2A 117.5 . .
N3A N2A H2A 117.5 . .
N2A N3A C3A 111.1(9) . .
N2A N3A C9A 112.4(10) . .
C3A N3A C9A 111.1(9) . .
N1A C1A C2A 105.3(10) . .
N1A C1A C5A 111.0(10) . .
C2A C1A C5A 113.1(10) . .
N1A C1A H1A1 109.1 . .
C2A C1A H1A1 109.1 . .
C5A C1A H1A1 109.1 . .
O1A C2A N2A 125.1(12) . .
O1A C2A C1A 120.4(11) . .
N2A C2A C1A 114.5(11) . .
N3A C3A C4A 109.6(10) . .
N3A C3A C16A 113.5(10) . .
C4A C3A C16A 105.5(10) . .
N3A C3A H3A 109.4 . .
C4A C3A H3A 109.4 . .
C16A C3A H3A 109.4 . .
O2A C4A N1A 122.9(12) . 2_655
O2A C4A C3A 121.3(11) . .
N1A C4A C3A 115.6(10) 2_655 .
C6A C5A C1A 114.5(11) . .
C6A C5A H5A1 108.6 . .
C1A C5A H5A1 108.6 . .
C6A C5A H5A2 108.6 . .
C1A C5A H5A2 108.6 . .
H5A1 C5A H5A2 107.6 . .
C5A C6A C7A 112.3(12) . .
C5A C6A C8A 108.7(11) . .
C7A C6A C8A 110.5(13) . .
C5A C6A H6A 108.4 . .
C7A C6A H6A 108.4 . .
C8A C6A H6A 108.4 . .
C6A C7A H7A1 109.5 . .
C6A C7A H7A2 109.5 . .
H7A1 C7A H7A2 109.5 . .
C6A C7A H7A3 109.5 . .
H7A1 C7A H7A3 109.5 . .
H7A2 C7A H7A3 109.5 . .
C6A C8A H8A1 109.5 . .
C6A C8A H8A2 109.5 . .
H8A1 C8A H8A2 109.5 . .
C6A C8A H8A3 109.5 . .
H8A1 C8A H8A3 109.5 . .
H8A2 C8A H8A3 109.5 . .
C10A C9A N3A 111.7(10) . .
C10A C9A H9A1 109.3 . .
N3A C9A H9A1 109.3 . .
C10A C9A H9A2 109.3 . .
N3A C9A H9A2 109.3 . .
H9A1 C9A H9A2 107.9 . .
C11A C10A C15A 118.1(14) . .
C11A C10A C9A 121.8(13) . .
C15A C10A C9A 120.1(13) . .
C12A C11A C10A 123.1(15) . .
C12A C11A H11A 118.4 . .
C10A C11A H11A 118.4 . .
C11A C12A C13A 120.5(16) . .
C11A C12A H12A 119.8 . .
C13A C12A H12A 119.8 . .
C14A C13A C12A 119.8(15) . .
C14A C13A H13A 120.1 . .
C12A C13A H13A 120.1 . .
C13A C14A C15A 123.0(16) . .
C13A C14A H14A 118.5 . .
C15A C14A H14A 118.5 . .
C14A C15A C10A 115.1(14) . .
C14A C15A H15A 122.4 . .
C10A C15A H15A 122.4 . .
C3A C16A H16A 109.5 . .
C3A C16A H16B 109.5 . .
H16A C16A H16B 109.5 . .
C3A C16A H16C 109.5 . .
H16A C16A H16C 109.5 . .
H16B C16A H16C 109.5 . .
C4B N1B C1B 125.6(11) 2_655 .
C4B N1B H1B 117.2 2_655 .
C1B N1B H1B 117.2 . .
C2B N2B N3B 123.1(11) . .
C2B N2B H2B 118.5 . .
N3B N2B H2B 118.5 . .
N2B N3B C3B 113.0(10) . .
N2B N3B C9B 113.0(10) . .
C3B N3B C9B 112.3(10) . .
N1B C1B C5B 111.5(11) . .
N1B C1B C2B 107.7(10) . .
C5B C1B C2B 110.1(10) . .
N1B C1B H1B1 109.2 . .
C5B C1B H1B1 109.2 . .
C2B C1B H1B1 109.2 . .
O1B C2B N2B 125.3(12) . .
O1B C2B C1B 117.6(11) . .
N2B C2B C1B 117.1(11) . .
N3B C3B C16B 111.9(10) . .
N3B C3B C4B 110.5(11) . .
C16B C3B C4B 102.1(10) . .
N3B C3B H3B 110.7 . .
C16B C3B H3B 110.7 . .
C4B C3B H3B 110.7 . .
O2B C4B N1B 123.1(12) . 2_655
O2B C4B C3B 121.2(11) . .
N1B C4B C3B 115.6(11) 2_655 .
C6B C5B C1B 117.3(12) . .
C6B C5B H5B1 108 . .
C1B C5B H5B1 108 . .
C6B C5B H5B2 108 . .
C1B C5B H5B2 108 . .
H5B1 C5B H5B2 107.2 . .
C5B C6B C7B 113.2(12) . .
C5B C6B C8B 111.9(12) . .
C7B C6B C8B 108.0(13) . .
C5B C6B H6B 107.9 . .
C7B C6B H6B 107.9 . .
C8B C6B H6B 107.9 . .
C6B C7B H7B1 109.5 . .
C6B C7B H7B2 109.5 . .
H7B1 C7B H7B2 109.5 . .
C6B C7B H7B3 109.5 . .
H7B1 C7B H7B3 109.5 . .
H7B2 C7B H7B3 109.5 . .
C6B C8B H8B1 109.5 . .
C6B C8B H8B2 109.5 . .
H8B1 C8B H8B2 109.5 . .
C6B C8B H8B3 109.5 . .
H8B1 C8B H8B3 109.5 . .
H8B2 C8B H8B3 109.5 . .
N3B C9B C10B 113.3(10) . .
N3B C9B H9B1 108.9 . .
C10B C9B H9B1 108.9 . .
N3B C9B H9B2 108.9 . .
C10B C9B H9B2 108.9 . .
H9B1 C9B H9B2 107.7 . .
C15B C10B C11B 119.8(13) . .
C15B C10B C9B 119.6(12) . .
C11B C10B C9B 120.4(12) . .
C12B C11B C10B 117.6(13) . .
C12B C11B H11B 121.2 . .
C10B C11B H11B 121.2 . .
C13B C12B C11B 122.3(13) . .
C13B C12B H12B 118.9 . .
C11B C12B H12B 118.9 . .
C14B C13B C12B 120.2(14) . .
C14B C13B H13B 119.9 . .
C12B C13B H13B 119.9 . .
C13B C14B C15B 118.9(14) . .
C13B C14B H14B 120.5 . .
C15B C14B H14B 120.5 . .
C10B C15B C14B 121.1(13) . .
C10B C15B H15B 119.5 . .
C14B C15B H15B 119.5 . .
C3B C16B H16D 109.5 . .
C3B C16B H16E 109.5 . .
H16D C16B H16E 109.5 . .
C3B C16B H16F 109.5 . .
H16D C16B H16F 109.5 . .
H16E C16B H16F 109.5 . .
C4C N1C C1C 123.4(9) 2_656 .
C4C N1C H1C 118.3 2_656 .
C1C N1C H1C 118.3 . .
C2C N2C N3C 126.0(9) . .
C2C N2C H2C 117 . .
N3C N2C H2C 117 . .
N2C N3C C9C 110.4(8) . .
N2C N3C C3C 112.7(8) . .
C9C N3C C3C 111.2(8) . .
N1C C1C C5C 109.3(9) . .
N1C C1C C2C 107.7(8) . .
C5C C1C C2C 111.0(9) . .
N1C C1C H1C1 109.6 . .
C5C C1C H1C1 109.6 . .
C2C C1C H1C1 109.6 . .
O1C C2C N2C 124.7(11) . .
O1C C2C C1C 120.3(10) . .
N2C C2C C1C 115.0(10) . .
N3C C3C C16C 110.5(9) . .
N3C C3C C4C 107.4(8) . .
C16C C3C C4C 109.1(9) . .
N3C C3C H3C 109.9 . .
C16C C3C H3C 109.9 . .
C4C C3C H3C 109.9 . .
O2C C4C N1C 122.5(10) . 2_656
O2C C4C C3C 121.6(10) . .
N1C C4C C3C 115.5(10) 2_656 .
C1C C5C C6C 117.2(9) . .
C1C C5C H5C1 108 . .
C6C C5C H5C1 108 . .
C1C C5C H5C2 108 . .
C6C C5C H5C2 108 . .
H5C1 C5C H5C2 107.2 . .
C8C C6C C7C 109.0(10) . .
C8C C6C C5C 112.9(10) . .
C7C C6C C5C 108.1(10) . .
C8C C6C H6C 108.9 . .
C7C C6C H6C 108.9 . .
C5C C6C H6C 108.9 . .
C6C C7C H7C1 109.5 . .
C6C C7C H7C2 109.5 . .
H7C1 C7C H7C2 109.5 . .
C6C C7C H7C3 109.5 . .
H7C1 C7C H7C3 109.5 . .
H7C2 C7C H7C3 109.5 . .
C6C C8C H8C1 109.5 . .
C6C C8C H8C2 109.5 . .
H8C1 C8C H8C2 109.5 . .
C6C C8C H8C3 109.5 . .
H8C1 C8C H8C3 109.5 . .
H8C2 C8C H8C3 109.5 . .
N3C C9C C10C 112.6(8) . .
N3C C9C H9C1 109.1 . .
C10C C9C H9C1 109.1 . .
N3C C9C H9C2 109.1 . .
C10C C9C H9C2 109.1 . .
H9C1 C9C H9C2 107.8 . .
C15C C10C C11C 121.7(11) . .
C15C C10C C9C 118.7(10) . .
C11C C10C C9C 119.7(10) . .
C10C C11C C12C 119.4(11) . .
C10C C11C H11C 120.3 . .
C12C C11C H11C 120.3 . .
C13C C12C C11C 120.2(11) . .
C13C C12C H12C 119.9 . .
C11C C12C H12C 119.9 . .
C12C C13C C14C 120.4(11) . .
C12C C13C H13C 119.8 . .
C14C C13C H13C 119.8 . .
C13C C14C C15C 118.2(11) . .
C13C C14C H14C 120.9 . .
C15C C14C H14C 120.9 . .
C10C C15C C14C 120.1(11) . .
C10C C15C H15C 120 . .
C14C C15C H15C 120 . .
C3C C16C H16G 109.5 . .
C3C C16C H16H 109.5 . .
H16G C16C H16H 109.5 . .
C3C C16C H16I 109.5 . .
H16G C16C H16I 109.5 . .
H16H C16C H16I 109.5 . .
C4D N1D C1D 122.6(9) 2_656 .
C4D N1D H1D 118.7 2_656 .
C1D N1D H1D 118.7 . .
C2D N2D N3D 125.2(9) . .
C2D N2D H2D 117.4 . .
N3D N2D H2D 117.4 . .
N2D N3D C9D 109.1(8) . .
N2D N3D C3D 108.6(8) . .
C9D N3D C3D 115.7(8) . .
N1D C1D C2D 108.4(9) . .
N1D C1D C5D 106.8(9) . .
C2D C1D C5D 110.7(9) . .
N1D C1D H1D1 110.3 . .
C2D C1D H1D1 110.3 . .
C5D C1D H1D1 110.3 . .
O1D C2D N2D 124.5(10) . .
O1D C2D C1D 122.1(10) . .
N2D C2D C1D 113.2(10) . .
N3D C3D C4D 108.8(8) . .
N3D C3D C16D 109.0(8) . .
C4D C3D C16D 109.2(9) . .
N3D C3D H3D 109.9 . .
C4D C3D H3D 109.9 . .
C16D C3D H3D 109.9 . .
O2D C4D N1D 124.5(10) . 2_656
O2D C4D C3D 121.4(10) . .
N1D C4D C3D 113.9(10) 2_656 .
C6D C5D C1D 117.4(9) . .
C6D C5D H5D1 107.9 . .
C1D C5D H5D1 107.9 . .
C6D C5D H5D2 107.9 . .
C1D C5D H5D2 107.9 . .
H5D1 C5D H5D2 107.2 . .
C5D C6D C7D 109.5(11) . .
C5D C6D C8D 114.3(10) . .
C7D C6D C8D 109.4(11) . .
C5D C6D H6D 107.8 . .
C7D C6D H6D 107.9 . .
C8D C6D H6D 107.8 . .
C6D C7D H7D1 109.5 . .
C6D C7D H7D2 109.5 . .
H7D1 C7D H7D2 109.5 . .
C6D C7D H7D3 109.5 . .
H7D1 C7D H7D3 109.5 . .
H7D2 C7D H7D3 109.5 . .
C6D C8D H8D1 109.5 . .
C6D C8D H8D2 109.5 . .
H8D1 C8D H8D2 109.5 . .
C6D C8D H8D3 109.5 . .
H8D1 C8D H8D3 109.5 . .
H8D2 C8D H8D3 109.5 . .
N3D C9D C10D 113.4(9) . .
N3D C9D H9D1 108.9 . .
C10D C9D H9D1 108.9 . .
N3D C9D H9D2 108.9 . .
C10D C9D H9D2 108.9 . .
H9D1 C9D H9D2 107.7 . .
C11D C10D C15D 119.8(14) . .
C11D C10D C9D 122.7(13) . .
C15D C10D C9D 117.4(11) . .
C10D C11D C12D 122.5(17) . .
C10D C11D H11D 118.8 . .
C12D C11D H11D 118.8 . .
C11D C12D C13D 115.2(15) . .
C11D C12D H12D 122.4 . .
C13D C12D H12D 122.4 . .
C14D C13D C12D 123.5(17) . .
C14D C13D H13D 118.2 . .
C12D C13D H13D 118.2 . .
C13D C14D C15D 121.2(18) . .
C13D C14D H14D 119.4 . .
C15D C14D H14D 119.4 . .
C14D C15D C10D 117.7(15) . .
C14D C15D H15D 121.2 . .
C10D C15D H15D 121.2 . .
C3D C16D H16J 109.5 . .
C3D C16D H16K 109.5 . .
H16J C16D H16K 109.5 . .
C3D C16D H16L 109.5 . .
H16J C16D H16L 109.5 . .
H16K C16D H16L 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1A C2A 1.243(14) .
O2A C4A 1.242(15) .
N1A C4A 1.341(15) 2_655
N1A C1A 1.470(15) .
N1A H1A 0.88 .
N2A C2A 1.320(16) .
N2A N3A 1.416(13) .
N2A H2A 0.88 .
N3A C3A 1.453(15) .
N3A C9A 1.526(15) .
C1A C2A 1.533(17) .
C1A C5A 1.530(17) .
C1A H1A1 1 .
C3A C4A 1.526(18) .
C3A C16A 1.522(18) .
C3A H3A 1 .
C4A N1A 1.341(15) 2_655
C5A C6A 1.509(18) .
C5A H5A1 0.99 .
C5A H5A2 0.99 .
C6A C7A 1.513(18) .
C6A C8A 1.536(19) .
C6A H6A 1 .
C7A H7A1 0.98 .
C7A H7A2 0.98 .
C7A H7A3 0.98 .
C8A H8A1 0.98 .
C8A H8A2 0.98 .
C8A H8A3 0.98 .
C9A C10A 1.489(19) .
C9A H9A1 0.99 .
C9A H9A2 0.99 .
C10A C11A 1.387(19) .
C10A C15A 1.419(19) .
C11A C12A 1.288(19) .
C11A H11A 0.95 .
C12A C13A 1.34(2) .
C12A H12A 0.95 .
C13A C14A 1.34(2) .
C13A H13A 0.95 .
C14A C15A 1.385(19) .
C14A H14A 0.95 .
C15A H15A 0.95 .
C16A H16A 0.98 .
C16A H16B 0.98 .
C16A H16C 0.98 .
O1B C2B 1.261(15) .
O2B C4B 1.243(15) .
N1B C4B 1.290(15) 2_655
N1B C1B 1.459(15) .
N1B H1B 0.88 .
N2B C2B 1.329(16) .
N2B N3B 1.391(14) .
N2B H2B 0.88 .
N3B C3B 1.459(17) .
N3B C9B 1.463(16) .
C1B C5B 1.505(18) .
C1B C2B 1.557(18) .
C1B H1B1 1 .
C3B C16B 1.520(18) .
C3B C4B 1.570(18) .
C3B H3B 1 .
C4B N1B 1.290(15) 2_655
C5B C6B 1.458(17) .
C5B H5B1 0.99 .
C5B H5B2 0.99 .
C6B C7B 1.540(19) .
C6B C8B 1.56(2) .
C6B H6B 1 .
C7B H7B1 0.98 .
C7B H7B2 0.98 .
C7B H7B3 0.98 .
C8B H8B1 0.98 .
C8B H8B2 0.98 .
C8B H8B3 0.98 .
C9B C10B 1.520(17) .
C9B H9B1 0.99 .
C9B H9B2 0.99 .
C10B C15B 1.370(18) .
C10B C11B 1.417(18) .
C11B C12B 1.383(18) .
C11B H11B 0.95 .
C12B C13B 1.381(19) .
C12B H12B 0.95 .
C13B C14B 1.36(2) .
C13B H13B 0.95 .
C14B C15B 1.41(2) .
C14B H14B 0.95 .
C15B H15B 0.95 .
C16B H16D 0.98 .
C16B H16E 0.98 .
C16B H16F 0.98 .
O1C C2C 1.221(13) .
O2C C4C 1.232(13) .
N1C C4C 1.344(14) 2_656
N1C C1C 1.455(14) .
N1C H1C 0.88 .
N2C C2C 1.339(14) .
N2C N3C 1.400(12) .
N2C H2C 0.88 .
N3C C9C 1.482(13) .
N3C C3C 1.484(13) .
C1C C5C 1.522(15) .
C1C C2C 1.535(16) .
C1C H1C1 1 .
C3C C16C 1.506(16) .
C3C C4C 1.523(15) .
C3C H3C 1 .
C4C N1C 1.344(14) 2_656
C5C C6C 1.540(16) .
C5C H5C1 0.99 .
C5C H5C2 0.99 .
C6C C8C 1.522(17) .
C6C C7C 1.549(16) .
C6C H6C 1 .
C7C H7C1 0.98 .
C7C H7C2 0.98 .
C7C H7C3 0.98 .
C8C H8C1 0.98 .
C8C H8C2 0.98 .
C8C H8C3 0.98 .
C9C C10C 1.547(15) .
C9C H9C1 0.99 .
C9C H9C2 0.99 .
C10C C15C 1.346(16) .
C10C C11C 1.381(16) .
C11C C12C 1.399(16) .
C11C H11C 0.95 .
C12C C13C 1.361(17) .
C12C H12C 0.95 .
C13C C14C 1.418(17) .
C13C H13C 0.95 .
C14C C15C 1.417(17) .
C14C H14C 0.95 .
C15C H15C 0.95 .
C16C H16G 0.98 .
C16C H16H 0.98 .
C16C H16I 0.98 .
O1D C2D 1.214(14) .
O2D C4D 1.215(13) .
N1D C4D 1.338(14) 2_656
N1D C1D 1.471(14) .
N1D H1D 0.88 .
N2D C2D 1.348(15) .
N2D N3D 1.438(13) .
N2D H2D 0.88 .
N3D C9D 1.450(14) .
N3D C3D 1.470(14) .
C1D C2D 1.509(16) .
C1D C5D 1.548(15) .
C1D H1D1 1 .
C3D C4D 1.530(16) .
C3D C16D 1.532(15) .
C3D H3D 1 .
C4D N1D 1.338(14) 2_656
C5D C6D 1.515(17) .
C5D H5D1 0.99 .
C5D H5D2 0.99 .
C6D C7D 1.516(19) .
C6D C8D 1.525(17) .
C6D H6D 1 .
C7D H7D1 0.98 .
C7D H7D2 0.98 .
C7D H7D3 0.98 .
C8D H8D1 0.98 .
C8D H8D2 0.98 .
C8D H8D3 0.98 .
C9D C10D 1.504(17) .
C9D H9D1 0.99 .
C9D H9D2 0.99 .
C10D C11D 1.353(18) .
C10D C15D 1.437(19) .
C11D C12D 1.43(2) .
C11D H11D 0.95 .
C12D C13D 1.41(3) .
C12D H12D 0.95 .
C13D C14D 1.33(2) .
C13D H13D 0.95 .
C14D C15D 1.40(2) .
C14D H14D 0.95 .
C15D H15D 0.95 .
C16D H16J 0.98 .
C16D H16K 0.98 .
C16D H16L 0.98 .
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_4
C2A N2A N3A C3A -63.0(15) . .
C2A N2A N3A C9A 62.2(15) . .
C4A N1A C1A C2A 142.7(11) 2_655 .
C4A N1A C1A C5A -94.6(13) 2_655 .
N3A N2A C2A O1A -7(2) . .
N3A N2A C2A C1A 174.0(10) . .
N1A C1A C2A O1A 58.5(15) . .
C5A C1A C2A O1A -62.9(15) . .
N1A C1A C2A N2A -122.9(11) . .
C5A C1A C2A N2A 115.7(12) . .
N2A N3A C3A C4A -48.1(13) . .
C9A N3A C3A C4A -174.1(10) . .
N2A N3A C3A C16A -165.7(10) . .
C9A N3A C3A C16A 68.3(14) . .
N3A C3A C4A O2A -50.8(16) . .
C16A C3A C4A O2A 71.8(15) . .
N3A C3A C4A N1A 123.2(11) . 2_655
C16A C3A C4A N1A -114.3(12) . 2_655
N1A C1A C5A C6A 177.0(10) . .
C2A C1A C5A C6A -64.9(14) . .
C1A C5A C6A C7A -67.6(15) . .
C1A C5A C6A C8A 169.8(11) . .
N2A N3A C9A C10A 42.2(14) . .
C3A N3A C9A C10A 167.4(11) . .
N3A C9A C10A C11A -132.9(12) . .
N3A C9A C10A C15A 49.6(16) . .
C15A C10A C11A C12A -6(2) . .
C9A C10A C11A C12A 176.6(13) . .
C10A C11A C12A C13A 2(2) . .
C11A C12A C13A C14A 4(2) . .
C12A C13A C14A C15A -4(2) . .
C13A C14A C15A C10A 0(2) . .
C11A C10A C15A C14A 4.9(18) . .
C9A C10A C15A C14A -177.6(11) . .
C2B N2B N3B C3B -62.8(15) . .
C2B N2B N3B C9B 66.1(15) . .
C4B N1B C1B C5B -129.4(13) 2_655 .
C4B N1B C1B C2B 109.6(13) 2_655 .
N3B N2B C2B O1B 1(2) . .
N3B N2B C2B C1B -179.4(10) . .
N1B C1B C2B O1B 58.2(14) . .
C5B C1B C2B O1B -63.6(15) . .
N1B C1B C2B N2B -121.1(12) . .
C5B C1B C2B N2B 117.1(13) . .
N2B N3B C3B C16B -154.3(10) . .
C9B N3B C3B C16B 76.4(13) . .
N2B N3B C3B C4B -41.3(14) . .
C9B N3B C3B C4B -170.5(10) . .
N3B C3B C4B O2B -43.4(16) . .
C16B C3B C4B O2B 75.8(15) . .
N3B C3B C4B N1B 138.7(11) . 2_655
C16B C3B C4B N1B -102.2(13) . 2_655
N1B C1B C5B C6B -173.2(11) . .
C2B C1B C5B C6B -53.7(16) . .
C1B C5B C6B C7B 177.6(13) . .
C1B C5B C6B C8B -60.1(18) . .
N2B N3B C9B C10B 75.3(13) . .
C3B N3B C9B C10B -155.4(10) . .
N3B C9B C10B C15B -158.0(12) . .
N3B C9B C10B C11B 26.3(17) . .
C15B C10B C11B C12B -2(2) . .
C9B C10B C11B C12B 173.5(12) . .
C10B C11B C12B C13B 3(2) . .
C11B C12B C13B C14B -3(2) . .
C12B C13B C14B C15B 2(2) . .
C11B C10B C15B C14B 1(2) . .
C9B C10B C15B C14B -174.4(13) . .
C13B C14B C15B C10B -1(2) . .
C2C N2C N3C C9C 63.8(11) . .
C2C N2C N3C C3C -61.2(12) . .
C4C N1C C1C C5C -108.1(12) 2_656 .
C4C N1C C1C C2C 131.2(11) 2_656 .
N3C N2C C2C O1C -5.4(16) . .
N3C N2C C2C C1C 174.2(8) . .
N1C C1C C2C O1C 54.7(13) . .
C5C C1C C2C O1C -64.9(13) . .
N1C C1C C2C N2C -124.9(9) . .
C5C C1C C2C N2C 115.6(10) . .
N2C N3C C3C C16C -163.4(9) . .
C9C N3C C3C C16C 72.0(12) . .
N2C N3C C3C C4C -44.5(11) . .
C9C N3C C3C C4C -169.1(9) . .
N3C C3C C4C O2C -57.7(13) . .
C16C C3C C4C O2C 62.1(13) . .
N3C C3C C4C N1C 128.7(10) . 2_656
C16C C3C C4C N1C -111.5(11) . 2_656
N1C C1C C5C C6C -172.9(10) . .
C2C C1C C5C C6C -54.3(13) . .
C1C C5C C6C C8C -56.0(14) . .
C1C C5C C6C C7C -176.6(10) . .
N2C N3C C9C C10C 59.4(11) . .
C3C N3C C9C C10C -174.8(9) . .
N3C C9C C10C C15C -150.2(11) . .
N3C C9C C10C C11C 29.7(15) . .
C15C C10C C11C C12C -3(2) . .
C9C C10C C11C C12C 177.0(11) . .
C10C C11C C12C C13C 3(2) . .
C11C C12C C13C C14C -2(2) . .
C12C C13C C14C C15C 2(2) . .
C11C C10C C15C C14C 2.8(19) . .
C9C C10C C15C C14C -177.3(11) . .
C13C C14C C15C C10C -2.2(19) . .
C2D N2D N3D C9D 62.9(13) . .
C2D N2D N3D C3D -64.1(13) . .
C4D N1D C1D C2D 138.5(10) 2_656 .
C4D N1D C1D C5D -102.2(11) 2_656 .
N3D N2D C2D O1D -0.5(18) . .
N3D N2D C2D C1D 174.5(9) . .
N1D C1D C2D O1D 52.1(14) . .
C5D C1D C2D O1D -64.7(14) . .
N1D C1D C2D N2D -123.0(10) . .
C5D C1D C2D N2D 120.1(10) . .
N2D N3D C3D C4D -46.1(10) . .
C9D N3D C3D C4D -169.2(9) . .
N2D N3D C3D C16D -165.1(9) . .
C9D N3D C3D C16D 71.8(12) . .
N3D C3D C4D O2D -57.6(13) . .
C16D C3D C4D O2D 61.3(13) . .
N3D C3D C4D N1D 127.2(9) . 2_656
C16D C3D C4D N1D -113.9(10) . 2_656
N1D C1D C5D C6D -173.8(9) . .
C2D C1D C5D C6D -56.0(13) . .
C1D C5D C6D C7D -177.6(10) . .
C1D C5D C6D C8D -54.6(14) . .
N2D N3D C9D C10D 69.5(11) . .
C3D N3D C9D C10D -167.6(9) . .
N3D C9D C10D C11D -129.8(12) . .
N3D C9D C10D C15D 53.5(14) . .
C15D C10D C11D C12D -3(2) . .
C9D C10D C11D C12D -179.5(12) . .
C10D C11D C12D C13D 3(2) . .
C11D C12D C13D C14D -1(2) . .
C12D C13D C14D C15D -2(3) . .
C13D C14D C15D C10D 2(2) . .
C11D C10D C15D C14D 0(2) . .
C9D C10D C15D C14D 177.2(13) . .
