#------------------------------------------------------------------------------
#$Date: 2017-08-02 07:00:08 +0200 (Wed 02 de Aug de 2017) $
#$Revision: 199455 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/88/7228830.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_7228830
loop_
_publ_author_name
'Lei, Hu'
'Langlois, Adam'
'Fortin, Daniel'
'Karsenti, Paul-Ludovic'
'Aly, Shawkat M.'
'Harvey, Pierre D.'
_publ_section_title
;
 Rendering cross-conjugated azophenine derivatives emissive to probe the
 silent photophysical properties of emeraldine
;
_journal_name_full               'Phys. Chem. Chem. Phys.'
_journal_paper_doi               10.1039/C7CP04102K
_journal_year                    2017
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C290 H376 N4'
_chemical_formula_sum            'C290 H380 N4 O4'
_chemical_formula_weight         3985.98
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_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_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_creation_date             2016-04-18T10:33:53-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2016-07-25 deposited with the CCDC.
2017-07-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.497(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   19.6056(17)
_cell_length_b                   18.2484(16)
_cell_length_c                   36.537(3)
_cell_measurement_reflns_used    9986
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.3347
_cell_measurement_theta_min      2.4382
_cell_measurement_wavelength     0.71073
_cell_volume                     12655.7(19)
_computing_cell_refinement       'SAINT V8.27B integration software'
_computing_data_collection       'Bruker APEX2 software'
_computing_data_reduction        'SORTAV (Blessing, 1995)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector                 'APEX-II CCD'
_diffrn_measured_fraction_theta_full 0.842
_diffrn_measured_fraction_theta_max 0.815
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II'
_diffrn_measurement_method       'φ or ω oscillation scans'
_diffrn_orient_matrix_type       'x-axis to radiation source'
_diffrn_orient_matrix_UB_11      0.443289E-1
_diffrn_orient_matrix_UB_12      -0.126619E-1
_diffrn_orient_matrix_UB_13      -0.744116E-2
_diffrn_orient_matrix_UB_21      -0.262867E-1
_diffrn_orient_matrix_UB_22      0.106012E-2
_diffrn_orient_matrix_UB_23      -0.272628E-1
_diffrn_orient_matrix_UB_31      0.110502E-1
_diffrn_orient_matrix_UB_32      0.533161E-1
_diffrn_orient_matrix_UB_33      -0.122509E-2
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1455
_diffrn_reflns_av_unetI/netI     0.3379
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            101846
_diffrn_reflns_reduction_process
;
 Scaled and merged with Sortav
 R.H. Blessing, (1987) Cryst. Rev. 1, 3-58
 R.H. Blessing, (1989) J. Appl. Cryst. 22, 396-397
;
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         26.38
_diffrn_reflns_theta_min         1.07
_diffrn_source                   'sealed x-ray tube'
_exptl_absorpt_coefficient_mu    0.06
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_correction_T_min  0.616
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2012/1 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.046
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             4360
_exptl_crystal_size_max          0.929
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.161
_refine_diff_density_min         -0.993
_refine_diff_density_rms         0.094
_refine_ls_extinction_coef       0.0011(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.273
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1151
_refine_ls_number_reflns         21121
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.304
_refine_ls_R_factor_all          0.4324
_refine_ls_R_factor_gt           0.1936
_refine_ls_shift/su_max          0.016
_refine_ls_shift/su_mean         0
_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          0.4267
_refine_ls_wR_factor_ref         0.5163
_reflns_number_gt                6028
_reflns_number_total             21121
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c7cp04102k2.cif
_cod_data_source_block           mo_harvey_2hl81_0m
_cod_original_cell_volume        12655.6(19)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7228830
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_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
_atom_site_disorder_assembly
_atom_site_disorder_group
O2 O 0.4991(11) 0.0520(17) 0.9806(7) 0.342(12) Uani 1 1 d D . .
O1 O 0.3504(8) 0.2098(13) 0.5365(4) 0.328(11) Uani 1 1 d D . .
H1B H 0.371(4) 0.223(4) 0.5650(9) 0.09(3) Uiso 1 1 d D . .
H2B H 0.470(16) 0.005(13) 0.979(13) 0.6(4) Uiso 1 1 d D . .
H2A H 0.541(2) 0.084(2) 0.9906(14) 0.000(15) Uiso 1 1 d D . .
H1A H 0.355(5) 0.189(6) 0.5114(14) 0.14(5) Uiso 1 1 d D . .
C1 C 0.5258(6) 0.5719(4) 0 0.077(2) Uani 1 1 d . . .
H1 H 0.5406 0.6214 -0.0004 0.093 Uiso 1 1 calc R . .
C2 C 0.4771(6) 0.5423(4) -0.0334(3) 0.077(2) Uani 1 1 d . . .
C3 C 0.5500(6) 0.5332(4) 0.0305(3) 0.077(2) Uani 1 1 d . . .
C4 C 0.4513(6) 0.6448(4) -0.0807(3) 0.075(4) Uani 1 1 d . . .
C5 C 0.4341(6) 0.6563(5) -0.1198(3) 0.078(4) Uani 1 1 d . . .
H5 H 0.428 0.6157 -0.1365 0.094 Uiso 1 1 calc R . .
C6 C 0.4257(6) 0.7278(5) -0.1341(3) 0.080(4) Uani 1 1 d . . .
H6 H 0.4138 0.7355 -0.1607 0.096 Uiso 1 1 calc R . .
C7 C 0.4349(5) 0.7883(5) -0.1095(3) 0.066(3) Uani 1 1 d . . .
C8 C 0.4551(5) 0.7767(5) -0.0709(3) 0.069(3) Uani 1 1 d . . .
H8 H 0.4636 0.8173 -0.0541 0.082 Uiso 1 1 calc R . .
C9 C 0.4633(5) 0.7036(5) -0.0563(3) 0.068(3) Uani 1 1 d . . .
H9 H 0.4771 0.6957 -0.0298 0.082 Uiso 1 1 calc R . .
C10 C 0.4236(5) 0.8606(5) -0.1248(3) 0.065(3) Uani 1 1 d . . .
C11 C 0.4104(5) 0.9201(5) -0.1398(2) 0.064(3) Uani 1 1 d . . .
C12 C 0.3902(5) 0.9856(4) -0.1584(3) 0.052(3) Uani 1 1 d . . .
C13 C 0.3763(5) 0.9875(4) -0.1983(3) 0.063(3) Uani 1 1 d . . .
H13 H 0.3827 0.9443 -0.2116 0.075 Uiso 1 1 calc R . .
C14 C 0.3535(5) 1.0516(4) -0.2187(2) 0.054(3) Uani 1 1 d . . .
C15 C 0.3354(7) 1.0600(4) -0.2616(3) 0.090(4) Uani 1 1 d . . .
C16 C 0.3078(5) 1.1396(4) -0.2645(3) 0.053(3) Uani 1 1 d . . .
C17 C 0.2777(5) 1.1783(4) -0.2981(2) 0.055(3) Uani 1 1 d . . .
C18 C 0.2667(6) 1.1597(5) -0.3386(3) 0.071(3) Uani 1 1 d . . .
C19 C 0.2818(7) 1.0984(7) -0.3578(3) 0.120(5) Uani 1 1 d . . .
H19 H 0.3042 1.057 -0.3441 0.145 Uiso 1 1 calc R . .
C20 C 0.2639(9) 1.0979(7) -0.3971(3) 0.166(8) Uani 1 1 d . . .
H20 H 0.2723 1.0551 -0.4102 0.199 Uiso 1 1 calc R . .
C21 C 0.2345(10) 1.1578(8) -0.4171(4) 0.190(9) Uani 1 1 d . . .
H21 H 0.2266 1.1581 -0.4439 0.228 Uiso 1 1 calc R . .
C22 C 0.2160(8) 1.2185(7) -0.3989(3) 0.125(6) Uani 1 1 d . . .
H22 H 0.1928 1.259 -0.4131 0.15 Uiso 1 1 calc R . .
C23 C 0.2316(6) 1.2191(5) -0.3602(3) 0.076(3) Uani 1 1 d . . .
C24 C 0.2226(6) 1.2829(5) -0.3350(2) 0.067(3) Uani 1 1 d . . .
C25 C 0.2551(5) 1.2518(5) -0.2955(2) 0.059(3) Uani 1 1 d . . .
C26 C 0.2633(5) 1.2852(5) -0.2601(3) 0.060(3) Uani 1 1 d . . .
C27 C 0.2418(6) 1.3588(5) -0.2489(3) 0.068(3) Uani 1 1 d . . .
C28 C 0.2081(8) 1.4185(6) -0.2685(3) 0.126(6) Uani 1 1 d . . .
H28 H 0.1929 1.4168 -0.2953 0.151 Uiso 1 1 calc R . .
C29 C 0.1960(8) 1.4815(6) -0.2492(4) 0.126(6) Uani 1 1 d . . .
H29 H 0.1718 1.5222 -0.2627 0.152 Uiso 1 1 calc R . .
C30 C 0.2195(9) 1.4837(7) -0.2108(4) 0.153(7) Uani 1 1 d . . .
H30 H 0.2144 1.5278 -0.1979 0.184 Uiso 1 1 calc R . .
C31 C 0.2504(7) 1.4238(6) -0.1901(3) 0.107(5) Uani 1 1 d . . .
H31 H 0.2644 1.4253 -0.1632 0.129 Uiso 1 1 calc R . .
C32 C 0.2603(6) 1.3610(5) -0.2099(3) 0.071(3) Uani 1 1 d . . .
C33 C 0.2950(6) 1.2903(4) -0.1912(3) 0.065(3) Uani 1 1 d . . .
C34 C 0.2931(5) 1.2437(4) -0.2260(2) 0.046(3) Uani 1 1 d . . .
C35 C 0.3135(5) 1.1722(4) -0.2289(2) 0.045(3) Uani 1 1 d . . .
C36 C 0.3441(5) 1.1154(4) -0.1996(2) 0.046(3) Uani 1 1 d . . .
C37 C 0.3604(5) 1.1168(4) -0.1598(2) 0.053(3) Uani 1 1 d . . .
H37 H 0.3567 1.1606 -0.1464 0.064 Uiso 1 1 calc R . .
C38 C 0.3824(5) 1.0514(5) -0.1409(2) 0.057(3) Uani 1 1 d . . .
H38 H 0.3927 1.0519 -0.1141 0.069 Uiso 1 1 calc R . .
C39 C 0.6182(8) 0.6323(5) 0.0605(2) 0.067(4) Uani 1 1 d . . .
C40 C 0.6914(7) 0.6460(5) 0.0642(2) 0.070(4) Uani 1 1 d . . .
H40 H 0.7236 0.6064 0.0662 0.085 Uiso 1 1 calc R . .
C41 C 0.7145(5) 0.7175(5) 0.0648(2) 0.053(3) Uani 1 1 d . . .
H41 H 0.7633 0.7263 0.0677 0.064 Uiso 1 1 calc R . .
C42 C 0.6691(7) 0.7772(5) 0.0614(2) 0.051(3) Uani 1 1 d . . .
C43 C 0.5997(7) 0.7622(4) 0.0587(2) 0.057(3) Uani 1 1 d . . .
H43 H 0.5678 0.802 0.057 0.068 Uiso 1 1 calc R . .
C44 C 0.5740(5) 0.6917(5) 0.0583(2) 0.056(3) Uani 1 1 d . . .
H44 H 0.5253 0.6841 0.0565 0.067 Uiso 1 1 calc R . .
C45 C 0.6934(5) 0.8504(5) 0.0617(2) 0.052(3) Uani 1 1 d . . .
C46 C 0.7146(5) 0.9116(5) 0.0604(2) 0.051(3) Uani 1 1 d . . .
C47 C 0.7420(6) 0.9847(5) 0.0573(2) 0.051(3) Uani 1 1 d . . .
C48 C 0.7023(5) 1.0465(5) 0.0615(2) 0.054(3) Uani 1 1 d . . .
H48 H 0.658 1.041 0.0672 0.065 Uiso 1 1 calc R . .
C49 C 0.7281(6) 1.1153(5) 0.0571(2) 0.057(3) Uani 1 1 d . . .
H49 H 0.7018 1.1568 0.0614 0.068 Uiso 1 1 calc R . .
C50 C 0.7898(6) 1.1267(5) 0.0470(2) 0.041(3) Uani 1 1 d . . .
C51 C 0.8282(6) 1.1913(5) 0.0387(2) 0.053(3) Uani 1 1 d . . .
C52 C 0.8085(7) 1.2651(5) 0.0316(2) 0.060(3) Uani 1 1 d . . .
C53 C 0.7386(6) 1.3018(5) 0.0336(3) 0.060(3) Uani 1 1 d . . .
C54 C 0.7493(8) 1.3783(6) 0.0199(3) 0.077(4) Uani 1 1 d . . .
C55 C 0.7022(7) 1.4348(6) 0.0144(3) 0.080(4) Uani 1 1 d . . .
H55 H 0.6578 1.427 0.0198 0.097 Uiso 1 1 calc R . .
C56 C 0.7160(11) 1.5031(8) 0.0013(4) 0.133(7) Uani 1 1 d . . .
H56 H 0.6822 1.5415 -0.0034 0.159 Uiso 1 1 calc R . .
C57 C 0.7835(13) 1.5113(8) -0.0046(4) 0.150(10) Uani 1 1 d . . .
H57 H 0.7959 1.5584 -0.0119 0.18 Uiso 1 1 calc R . .
C58 C 0.8336(8) 1.4564(7) -0.0007(3) 0.117(5) Uani 1 1 d . . .
H58 H 0.8779 1.4638 -0.0062 0.14 Uiso 1 1 calc R . .
C59 C 0.8133(9) 1.3871(5) 0.0125(3) 0.091(5) Uani 1 1 d . . .
C60 C 0.8567(8) 1.3149(5) 0.0207(3) 0.068(4) Uani 1 1 d . . .
C61 C 0.9208(8) 1.2926(7) 0.0169(3) 0.073(4) Uani 1 1 d . . .
C62 C 0.9777(7) 1.3327(6) 0.0032(3) 0.084(4) Uani 1 1 d . . .
C63 C 1.0347(8) 1.2774(8) 0.0055(3) 0.096(2) Uani 1 1 d . . .
C64 C 1.1037(7) 1.2806(7) -0.0027(3) 0.096(2) Uani 1 1 d . . .
H64 H 1.1183 1.3248 -0.0122 0.116 Uiso 1 1 calc R . .
C65 C 1.1462(7) 1.2234(7) 0.0026(3) 0.096(2) Uani 1 1 d . . .
H65 H 1.1911 1.2269 -0.0027 0.116 Uiso 1 1 calc R . .
C66 C 1.1267(7) 1.1620(7) 0.0152(3) 0.096(2) Uani 1 1 d . . .
H66 H 1.1591 1.1223 0.0184 0.116 Uiso 1 1 calc R . .
C67 C 1.0623(7) 1.1489(8) 0.0246(3) 0.096(2) Uani 1 1 d . . .
H67 H 1.0519 1.1032 0.0344 0.116 Uiso 1 1 calc R . .
C68 C 1.0135(8) 1.2085(8) 0.0185(3) 0.096(2) Uani 1 1 d . . .
C69 C 0.9400(6) 1.2189(6) 0.0248(2) 0.063(3) Uani 1 1 d . . .
C70 C 0.8937(7) 1.1689(5) 0.0341(3) 0.058(3) Uani 1 1 d . . .
C71 C 0.9018(6) 1.0849(5) 0.0381(3) 0.054(3) Uani 1 1 d . . .
C72 C 0.8314(6) 1.0643(5) 0.0446(3) 0.057(3) Uani 1 1 d . . .
C73 C 0.8067(6) 0.9945(4) 0.0493(2) 0.048(3) Uani 1 1 d . . .
H73 H 0.8346 0.953 0.0469 0.058 Uiso 1 1 calc R . .
C74 C 0.2761(7) 1.0052(5) -0.2787(3) 0.083(4) Uani 1 1 d . . .
H74A H 0.2701 1.0049 -0.3064 0.099 Uiso 1 1 calc R . .
H74B H 0.2927 0.9557 -0.2693 0.099 Uiso 1 1 calc R . .
C75 C 0.2068(8) 1.0161(6) -0.2717(3) 0.093(4) Uani 1 1 d . . .
H75A H 0.1867 1.0621 -0.2843 0.112 Uiso 1 1 calc R . .
H75B H 0.213 1.023 -0.2441 0.112 Uiso 1 1 calc R . .
C76 C 0.1522(9) 0.9534(7) -0.2851(4) 0.116(5) Uani 1 1 d . . .
H76A H 0.1432 0.9488 -0.3129 0.14 Uiso 1 1 calc R . .
H76B H 0.1734 0.9068 -0.2739 0.14 Uiso 1 1 calc R . .
C77 C 0.0836(10) 0.9632(7) -0.2754(4) 0.134(6) Uani 1 1 d . . .
H77A H 0.0927 0.9722 -0.2479 0.161 Uiso 1 1 calc R . .
H77B H 0.0602 1.0073 -0.2886 0.161 Uiso 1 1 calc R . .
C78 C 0.0351(11) 0.9002(10) -0.2854(6) 0.173(8) Uani 1 1 d . . .
H78A H 0.0248 0.8921 -0.313 0.208 Uiso 1 1 calc R . .
H78B H 0.0589 0.8557 -0.2728 0.208 Uiso 1 1 calc R . .
C79 C -0.0315(12) 0.9098(10) -0.2747(5) 0.196(9) Uani 1 1 d . . .
H79A H -0.0224 0.9329 -0.2497 0.294 Uiso 1 1 calc R . .
H79B H -0.0537 0.8619 -0.2738 0.294 Uiso 1 1 calc R . .
H79C H -0.063 0.941 -0.2933 0.294 Uiso 1 1 calc R . .
C80 C 0.1413(10) 1.3018(8) -0.3437(4) 0.147(3) Uani 1 1 d . B .
C81 C 0.1018(9) 1.2395(8) -0.3320(5) 0.147(3) Uani 1 1 d . . .
H81A H 0.0591 1.2331 -0.3529 0.176 Uiso 1 1 calc R A 1
H81B H 0.1312 1.1955 -0.3323 0.176 Uiso 1 1 calc R A 1
C82A C 0.0808(16) 1.2342(14) -0.3020(8) 0.147(3) Uani 0.551(16) 1 d P B 1
H82A H 0.0703 1.284 -0.2941 0.176 Uiso 0.551(16) 1 calc PR B 1
H82B H 0.1198 1.2142 -0.2818 0.176 Uiso 0.551(16) 1 calc PR B 1
C82B C 0.0127(19) 1.2301(18) -0.3341(10) 0.147(3) Uani 0.449(16) 1 d P B 2
H82C H -0.0081 1.278 -0.3303 0.176 Uiso 0.449(16) 1 calc PR B 2
H82D H -0.013 1.2101 -0.3589 0.176 Uiso 0.449(16) 1 calc PR B 2
C83 C 0.0096(8) 1.1817(8) -0.3051(5) 0.147(3) Uani 1 1 d . . .
H83A H -0.0321 1.2016 -0.3236 0.176 Uiso 1 1 calc R B 1
H83B H 0.0179 1.1306 -0.3119 0.176 Uiso 1 1 calc R B 1
C84 C 0.0025(9) 1.1871(8) -0.2676(4) 0.147(3) Uani 1 1 d . B .
H84A H -0.0156 1.2367 -0.2644 0.176 Uiso 1 1 calc R . .
H84B H 0.0502 1.1835 -0.2504 0.176 Uiso 1 1 calc R . .
C85 C -0.0468(8) 1.1289(7) -0.2537(4) 0.147(3) Uani 1 1 d . . .
H85A H -0.0959 1.1365 -0.2677 0.22 Uiso 1 1 calc R B .
H85B H -0.0426 1.1356 -0.2266 0.22 Uiso 1 1 calc R . .
H85C H -0.0322 1.0792 -0.2583 0.22 Uiso 1 1 calc R . .
C86 C 0.2489(11) 1.2618(10) -0.1651(5) 0.189(3) Uani 1 1 d . . .
H86A H 0.2752 1.2223 -0.149 0.227 Uiso 1 1 calc R . .
H86B H 0.2432 1.3024 -0.1481 0.227 Uiso 1 1 calc R . .
C87 C 0.1755(11) 1.2325(9) -0.1846(5) 0.189(3) Uani 1 1 d . . .
H87A H 0.181 1.1982 -0.2046 0.227 Uiso 1 1 calc R . .
H87B H 0.1472 1.2744 -0.1974 0.227 Uiso 1 1 calc R . .
C88 C 0.1294(11) 1.1910(9) -0.1596(5) 0.189(3) Uani 1 1 d D . .
H88A H 0.0923 1.159 -0.175 0.227 Uiso 1 1 calc R . .
H88B H 0.159 1.1628 -0.1382 0.227 Uiso 1 1 calc R . .
C89 C 0.1035(11) 1.2520(9) -0.1484(5) 0.189(3) Uani 1 1 d D . .
H89A H 0.0754 1.2796 -0.1703 0.227 Uiso 1 1 calc R . .
H89B H 0.1419 1.2838 -0.1341 0.227 Uiso 1 1 calc R . .
C90 C 0.0594(11) 1.2274(8) -0.1243(5) 0.189(3) Uani 1 1 d D . .
H90A H 0.069 1.267 -0.1052 0.227 Uiso 1 1 calc R . .
H90B H 0.0125 1.2398 -0.1407 0.227 Uiso 1 1 calc R . .
C91 C 0.0406(10) 1.1732(9) -0.1034(5) 0.189(3) Uani 1 1 d D . .
H91A H -0.0103 1.1651 -0.1118 0.283 Uiso 1 1 calc R . .
H91B H 0.0531 1.1873 -0.0767 0.283 Uiso 1 1 calc R . .
H91C H 0.0654 1.128 -0.1067 0.283 Uiso 1 1 calc R . .
C92 C 0.3701(6) 1.3056(5) -0.1684(3) 0.068(3) Uani 1 1 d . . .
H92A H 0.391 1.259 -0.1569 0.081 Uiso 1 1 calc R . .
H92B H 0.368 1.3392 -0.1474 0.081 Uiso 1 1 calc R . .
C93 C 0.4192(7) 1.3387(7) -0.1904(3) 0.098(4) Uani 1 1 d . . .
H93A H 0.396 1.3825 -0.2041 0.118 Uiso 1 1 calc R . .
H93B H 0.4256 1.3027 -0.2095 0.118 Uiso 1 1 calc R . .
C94 C 0.4929(7) 1.3616(7) -0.1660(4) 0.117(5) Uani 1 1 d . . .
H94A H 0.5128 1.3212 -0.1485 0.14 Uiso 1 1 calc R . .
H94B H 0.5249 1.3703 -0.1827 0.14 Uiso 1 1 calc R . .
C95 C 0.4886(8) 1.4302(7) -0.1435(4) 0.133(6) Uani 1 1 d . . .
H95A H 0.4603 1.4672 -0.1605 0.159 Uiso 1 1 calc R . .
H95B H 0.4635 1.4184 -0.1238 0.159 Uiso 1 1 calc R . .
C96 C 0.5575(12) 1.4624(11) -0.1250(5) 0.196(8) Uani 1 1 d . . .
H96A H 0.5892 1.4567 -0.1421 0.235 Uiso 1 1 calc R . .
H96B H 0.5511 1.5155 -0.1216 0.235 Uiso 1 1 calc R . .
C97 C 0.5909(8) 1.4309(8) -0.0891(5) 0.152(6) Uani 1 1 d . . .
H97A H 0.5606 1.3926 -0.0829 0.228 Uiso 1 1 calc R . .
H97B H 0.5987 1.4691 -0.0696 0.228 Uiso 1 1 calc R . .
H97C H 0.6362 1.4095 -0.0902 0.228 Uiso 1 1 calc R . .
C98 C 0.2665(19) 1.3487(19) -0.3431(9) 0.345(9) Uani 1 1 d . . .
H98A H 0.2472 1.3622 -0.3699 0.414 Uiso 1 1 calc R . .
H98B H 0.2566 1.3902 -0.3278 0.414 Uiso 1 1 calc R . .
C99 C 0.3342(19) 1.345(2) -0.3376(9) 0.345(9) Uani 1 1 d . . .
H99A H 0.3444 1.2995 -0.3499 0.414 Uiso 1 1 calc R . .
H99B H 0.3539 1.3385 -0.3101 0.414 Uiso 1 1 calc R . .
C100 C 0.3766(18) 1.4053(15) -0.3499(6) 0.345(9) Uani 1 1 d D . .
H10L H 0.4238 1.4087 -0.3321 0.414 Uiso 1 1 calc R . .
H10M H 0.3525 1.453 -0.35 0.414 Uiso 1 1 calc R . .
C101 C 0.3842 1.3854(13) -0.3929(5) 0.345(9) Uani 1 1 d D . .
H10X H 0.4158 1.4247 -0.3977 0.414 Uiso 1 1 calc R . .
H10N H 0.4138 1.3408 -0.3886 0.414 Uiso 1 1 calc R . .
C102 C 0.3363(18) 1.3719(13) -0.4325(6) 0.345(9) Uani 1 1 d D . .
H10O H 0.286 1.3717 -0.432 0.414 Uiso 1 1 calc R . .
H10P H 0.3477 1.3248 -0.443 0.414 Uiso 1 1 calc R . .
C103 C 0.3538(17) 1.4393(13) -0.4560(5) 0.345(9) Uani 1 1 d D . .
H10Q H 0.402 1.4559 -0.4449 0.517 Uiso 1 1 calc R . .
H10R H 0.3208 1.4793 -0.4554 0.517 Uiso 1 1 calc R . .
H10S H 0.3493 1.4242 -0.4822 0.517 Uiso 1 1 calc R . .
C104 C 0.4009(12) 1.0461(11) -0.2761(6) 0.207(4) Uani 1 1 d . . .
H10Y H 0.4163 0.9947 -0.2707 0.249 Uiso 1 1 calc R . .
H10Z H 0.3888 1.0529 -0.3039 0.249 Uiso 1 1 calc R . .
C105 C 0.4604(12) 1.0961(11) -0.2585(6) 0.207(4) Uani 1 1 d . . .
H10W H 0.4791 1.0809 -0.2319 0.249 Uiso 1 1 calc R . .
H10V H 0.441 1.1462 -0.2582 0.249 Uiso 1 1 calc R . .
C106 C 0.5221(12) 1.1005(11) -0.2767(6) 0.207(4) Uani 1 1 d . . .
H10U H 0.5446 1.0517 -0.2754 0.249 Uiso 1 1 calc R . .
H10I H 0.5041 1.1132 -0.3038 0.249 Uiso 1 1 calc R . .
C107 C 0.5755(12) 1.1548(11) -0.2587(6) 0.207(4) Uani 1 1 d . . .
H10J H 0.6105 1.1561 -0.2741 0.249 Uiso 1 1 calc R . .
H10K H 0.6001 1.1339 -0.2339 0.249 Uiso 1 1 calc R . .
C108 C 0.5598(11) 1.2340(10) -0.2514(5) 0.207(4) Uani 1 1 d . . .
H10D H 0.5225 1.2271 -0.2378 0.249 Uiso 1 1 calc R . .
H10E H 0.6023 1.2463 -0.2312 0.249 Uiso 1 1 calc R . .
C109 C 0.5416(11) 1.3043(10) -0.2672(5) 0.207(4) Uani 1 1 d . . .
H10F H 0.5829 1.3268 -0.2732 0.311 Uiso 1 1 calc R . .
H10G H 0.5256 1.3351 -0.249 0.311 Uiso 1 1 calc R . .
H10H H 0.5037 1.2996 -0.2904 0.311 Uiso 1 1 calc R . .
C110 C 0.6725(6) 1.2670(5) 0.0059(3) 0.072(3) Uani 1 1 d . . .
H11A H 0.6593 1.2222 0.0178 0.087 Uiso 1 1 calc R . .
H11B H 0.6327 1.3019 0.0027 0.087 Uiso 1 1 calc R . .
C111 C 0.6814(6) 1.2473(5) -0.0322(3) 0.084(4) Uani 1 1 d . . .
H11C H 0.7205 1.2117 -0.0292 0.101 Uiso 1 1 calc R . .
H11D H 0.6944 1.2918 -0.0443 0.101 Uiso 1 1 calc R . .
C112 C 0.6155(7) 1.2144(6) -0.0576(4) 0.104(4) Uani 1 1 d . . .
H11E H 0.6012 1.1723 -0.0441 0.125 Uiso 1 1 calc R . .
H11F H 0.5775 1.2514 -0.061 0.125 Uiso 1 1 calc R . .
C113 C 0.6185(7) 1.1895(7) -0.0945(4) 0.119(5) Uani 1 1 d . . .
H11G H 0.6584 1.1549 -0.0916 0.143 Uiso 1 1 calc R . .
H11H H 0.6286 1.2322 -0.1091 0.143 Uiso 1 1 calc R . .
C114 C 0.5523(7) 1.1522(8) -0.1173(4) 0.129(5) Uani 1 1 d . . .
H11I H 0.542 1.1095 -0.1028 0.155 Uiso 1 1 calc R . .
H11J H 0.5123 1.1867 -0.1205 0.155 Uiso 1 1 calc R . .
C115 C 0.5569(10) 1.1268(11) -0.1552(4) 0.208(9) Uani 1 1 d . . .
H11K H 0.574 1.167 -0.1683 0.311 Uiso 1 1 calc R . .
H11L H 0.5102 1.1114 -0.1699 0.311 Uiso 1 1 calc R . .
H11M H 0.5897 1.0854 -0.1524 0.311 Uiso 1 1 calc R . .
C116 C 0.9493(11) 1.3641(12) -0.0367(4) 0.230(4) Uani 1 1 d . . .
H11N H 0.9158 1.4041 -0.0357 0.276 Uiso 1 1 calc R . .
H11O H 0.9889 1.3854 -0.0454 0.276 Uiso 1 1 calc R . .
C117 C 0.9122(11) 1.3068(12) -0.0654(4) 0.230(4) Uani 1 1 d . . .
H11P H 0.8746 1.2838 -0.0556 0.276 Uiso 1 1 calc R . .
H11Q H 0.9467 1.268 -0.0669 0.276 Uiso 1 1 calc R . .
C118 C 0.8790(11) 1.3353(12) -0.1060(4) 0.230(4) Uani 1 1 d . . .
H11R H 0.8863 1.3013 -0.1257 0.276 Uiso 1 1 calc R . .
H11S H 0.8955 1.385 -0.1103 0.276 Uiso 1 1 calc R . .
C119 C 0.7967(11) 1.3347(12) -0.1017(5) 0.230(4) Uani 1 1 d . . .
H11T H 0.7858 1.2868 -0.0918 0.276 Uiso 1 1 calc R . .
H11U H 0.7903 1.3734 -0.0839 0.276 Uiso 1 1 calc R . .
C120 C 0.7530(12) 1.3471(12) -0.1366(5) 0.230(4) Uani 1 1 d . . .
H12A H 0.7168 1.3786 -0.13 0.276 Uiso 1 1 calc R . .
H12B H 0.7819 1.3814 -0.1474 0.276 Uiso 1 1 calc R . .
C121 C 0.7176(11) 1.3166(12) -0.1660(5) 0.230(4) Uani 1 1 d . . .
H12V H 0.71 1.265 -0.1606 0.345 Uiso 1 1 calc R . .
H12W H 0.7431 1.3196 -0.1858 0.345 Uiso 1 1 calc R . .
H12X H 0.672 1.3413 -0.1745 0.345 Uiso 1 1 calc R . .
C122 C 0.9078(7) 1.0499(7) 0.0006(3) 0.118(2) Uani 1 1 d . . .
H12D H 0.9065 0.996 0.003 0.141 Uiso 1 1 calc R . .
H12E H 0.9541 1.0631 -0.0039 0.141 Uiso 1 1 calc R . .
C123 C 0.8487(7) 1.0739(7) -0.0344(3) 0.118(2) Uani 1 1 d . . .
H12F H 0.8031 1.0544 -0.0316 0.141 Uiso 1 1 calc R . .
H12G H 0.8454 1.1281 -0.0346 0.141 Uiso 1 1 calc R . .
C124 C 0.8596(7) 1.0483(7) -0.0733(3) 0.118(2) Uani 1 1 d . . .
H12H H 0.9064 1.0651 -0.0755 0.141 Uiso 1 1 calc R . .
H12I H 0.8593 0.9941 -0.074 0.141 Uiso 1 1 calc R . .
C125 C 0.8038(7) 1.0770(7) -0.1066(3) 0.118(2) Uani 1 1 d . . .
H12J H 0.8015 1.131 -0.1044 0.141 Uiso 1 1 calc R . .
H12K H 0.7576 1.0571 -0.1052 0.141 Uiso 1 1 calc R . .
C126 C 0.8150(7) 1.0584(7) -0.1454(3) 0.118(2) Uani 1 1 d . . .
H12L H 0.8596 1.0805 -0.1481 0.141 Uiso 1 1 calc R . .
H12M H 0.8183 1.0046 -0.148 0.141 Uiso 1 1 calc R . .
C127 C 0.7550(7) 1.0873(7) -0.1749(3) 0.118(2) Uani 1 1 d . . .
H12N H 0.7112 1.0646 -0.1722 0.176 Uiso 1 1 calc R . .
H12O H 0.7619 1.076 -0.1999 0.176 Uiso 1 1 calc R . .
H12P H 0.7521 1.1406 -0.172 0.176 Uiso 1 1 calc R . .
C128 C 0.7295(6) 1.3083(5) 0.0727(3) 0.074(3) Uani 1 1 d . . .
H12Q H 0.7172 1.2593 0.0808 0.089 Uiso 1 1 calc R . .
H12R H 0.6888 1.3409 0.072 0.089 Uiso 1 1 calc R . .
C129 C 0.7922(7) 1.3373(5) 0.1028(3) 0.088(4) Uani 1 1 d . . .
H12S H 0.8331 1.3048 0.1039 0.105 Uiso 1 1 calc R . .
H12T H 0.8045 1.3866 0.0951 0.105 Uiso 1 1 calc R . .
C130 C 0.7797(7) 1.3422(7) 0.1403(4) 0.114(5) Uani 1 1 d . . .
H13A H 0.7367 1.3718 0.1385 0.137 Uiso 1 1 calc R . .
H13B H 0.8195 1.3691 0.1568 0.137 Uiso 1 1 calc R . .
C131 C 0.7712(8) 1.2712(7) 0.1591(4) 0.124(5) Uani 1 1 d . . .
H13C H 0.8129 1.2404 0.1594 0.149 Uiso 1 1 calc R . .
H13D H 0.7296 1.2457 0.1432 0.149 Uiso 1 1 calc R . .
C132 C 0.7620(9) 1.2752(9) 0.2004(5) 0.159(6) Uani 1 1 d . . .
H13E H 0.8034 1.2999 0.2168 0.191 Uiso 1 1 calc R . .
H13F H 0.7197 1.3046 0.2006 0.191 Uiso 1 1 calc R . .
C133 C 0.7543(10) 1.1982(10) 0.2162(5) 0.203(9) Uani 1 1 d . . .
H13G H 0.7053 1.1818 0.2073 0.304 Uiso 1 1 calc R . .
H13H H 0.7672 1.2 0.2439 0.304 Uiso 1 1 calc R . .
H13I H 0.7853 1.1639 0.2076 0.304 Uiso 1 1 calc R . .
C134 C 1.0076(6) 1.3983(6) 0.0309(3) 0.097(4) Uani 1 1 d . . .
H13J H 1.0489 1.4191 0.0236 0.116 Uiso 1 1 calc R . .
H13K H 0.9712 1.4371 0.0271 0.116 Uiso 1 1 calc R . .
C135 C 1.0288(7) 1.3801(5) 0.0716(3) 0.112(5) Uani 1 1 d . . .
H13L H 1.0699 1.3468 0.0759 0.134 Uiso 1 1 calc R . .
H13M H 0.9898 1.3529 0.0781 0.134 Uiso 1 1 calc R . .
C136 C 1.0482(7) 1.4459(7) 0.0989(3) 0.107(5) Uani 1 1 d . . .
H13N H 1.0881 1.4718 0.0925 0.128 Uiso 1 1 calc R . .
H13O H 1.0659 1.4258 0.1247 0.128 Uiso 1 1 calc R . .
C137 C 0.9893(13) 1.5061(9) 0.1006(5) 0.184(12) Uani 1 1 d . . .
H13P H 1.0113 1.5467 0.1174 0.221 Uiso 1 1 calc R . .
H13Q H 0.9702 1.5266 0.075 0.221 Uiso 1 1 calc R . .
C138 C 0.9353(15) 1.4775(9) 0.1134(6) 0.204(11) Uani 1 1 d . . .
H13R H 0.954 1.459 0.1395 0.244 Uiso 1 1 calc R . .
H13S H 0.9146 1.4355 0.0973 0.244 Uiso 1 1 calc R . .
C139 C 0.8768(10) 1.5345(8) 0.1133(5) 0.182(8) Uani 1 1 d . . .
H13T H 0.8975 1.5778 0.1278 0.272 Uiso 1 1 calc R . .
H13U H 0.8414 1.513 0.1249 0.272 Uiso 1 1 calc R . .
H13V H 0.8543 1.5489 0.0873 0.272 Uiso 1 1 calc R . .
C140 C 0.9596(6) 1.0563(6) 0.0720(3) 0.075(3) Uani 1 1 d . . .
H14A H 0.9501 1.0041 0.0761 0.09 Uiso 1 1 calc R . .
H14B H 1.0056 1.059 0.0654 0.09 Uiso 1 1 calc R . .
C141 C 0.9653(7) 1.0984(6) 0.1093(4) 0.120(5) Uani 1 1 d . . .
H14C H 0.9971 1.1407 0.1097 0.144 Uiso 1 1 calc R . .
H14D H 0.9182 1.1184 0.1089 0.144 Uiso 1 1 calc R . .
C142 C 0.9910(9) 1.0571(8) 0.1451(4) 0.146(6) Uani 1 1 d . . .
H14E H 1.0093 1.0915 0.1662 0.175 Uiso 1 1 calc R . .
H14F H 1.0296 1.0237 0.143 0.175 Uiso 1 1 calc R . .
C143 C 0.9259(11) 1.0100(9) 0.1533(4) 0.149(6) Uani 1 1 d . . .
H14G H 0.9095 0.9756 0.132 0.179 Uiso 1 1 calc R . .
H14H H 0.9445 0.9802 0.1762 0.179 Uiso 1 1 calc R . .
C144 C 0.8613(11) 1.0522(10) 0.1588(5) 0.163(7) Uani 1 1 d . . .
H14I H 0.8754 1.0857 0.1807 0.195 Uiso 1 1 calc R . .
H14J H 0.8404 1.0818 0.136 0.195 Uiso 1 1 calc R . .
C145 C 0.8079(9) 0.9970(12) 0.1655(4) 0.207(9) Uani 1 1 d . . .
H14K H 0.7637 1.0026 0.1461 0.311 Uiso 1 1 calc R . .
H14L H 0.7994 1.0054 0.1905 0.311 Uiso 1 1 calc R . .
H14M H 0.8262 0.9473 0.1644 0.311 Uiso 1 1 calc R . .
N1 N 0.4512(5) 0.5722(3) -0.0683(2) 0.088(3) Uani 1 1 d . . .
H1C H 0.4312 0.5407 -0.086 0.106 Uiso 1 1 calc R . .
N2 N 0.5952(5) 0.5600(4) 0.0605(2) 0.079(3) Uani 1 1 d . . .
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'
N N 0.0061 0.0033 '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'
O O 0.0106 0.006 '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_3
C3 C1 C2 122.7(8) .
N1 C2 C1 130.6(7) .
N1 C2 C3 112.4(7) 3_665
C1 C2 C3 117.0(7) 3_665
C1 C3 N2 122.3(8) .
C1 C3 C2 120.1(8) 3_665
N2 C3 C2 117.5(7) 3_665
C9 C4 C5 120.2(7) .
C9 C4 N1 123.0(9) .
C5 C4 N1 116.8(8) .
C4 C5 C6 119.8(8) .
C5 C6 C7 120.5(9) .
C8 C7 C6 119.3(8) .
C8 C7 C10 121.2(9) .
C6 C7 C10 119.5(9) .
C7 C8 C9 120.0(8) .
C4 C9 C8 120.0(8) .
C11 C10 C7 175.5(10) .
C10 C11 C12 175.4(11) .
C11 C12 C38 125.0(9) .
C11 C12 C13 119.1(8) .
C38 C12 C13 116.0(7) .
C14 C13 C12 121.5(8) .
C36 C14 C13 119.9(8) .
C36 C14 C15 113.9(7) .
C13 C14 C15 126.2(8) .
C104 C15 C14 109.9(12) .
C104 C15 C74 111.5(12) .
C14 C15 C74 108.0(9) .
C104 C15 C16 116.3(11) .
C14 C15 C16 98.6(7) .
C74 C15 C16 111.5(9) .
C35 C16 C17 120.6(8) .
C35 C16 C15 113.0(7) .
C17 C16 C15 126.3(8) .
C16 C17 C25 118.9(8) .
C16 C17 C18 132.7(8) .
C25 C17 C18 108.3(7) .
C19 C18 C23 118.0(9) .
C19 C18 C17 133.9(9) .
C23 C18 C17 108.1(8) .
C20 C19 C18 119.7(9) .
C21 C20 C19 120.9(11) .
C20 C21 C22 120.7(12) .
C23 C22 C21 119.0(10) .
C22 C23 C18 121.5(9) .
C22 C23 C24 127.0(9) .
C18 C23 C24 111.2(9) .
C23 C24 C25 101.7(8) .
C23 C24 C98 108.8(15) .
C25 C24 C98 110.3(15) .
C23 C24 C80 107.9(9) .
C25 C24 C80 115.5(10) .
C98 C24 C80 111.9(17) .
C26 C25 C17 120.3(8) .
C26 C25 C24 129.2(8) .
C17 C25 C24 110.4(8) .
C25 C26 C34 119.6(8) .
C25 C26 C27 131.9(8) .
C34 C26 C27 108.4(8) .
C28 C27 C32 118.9(9) .
C28 C27 C26 134.3(10) .
C32 C27 C26 106.8(8) .
C27 C28 C29 120.4(11) .
C30 C29 C28 119.1(10) .
C29 C30 C31 122.0(11) .
C30 C31 C32 117.7(11) .
C27 C32 C31 121.7(9) .
C27 C32 C33 114.0(8) .
C31 C32 C33 124.3(9) .
C34 C33 C92 112.2(9) .
C34 C33 C32 100.5(7) .
C92 C33 C32 110.4(8) .
C34 C33 C86 115.4(10) .
C92 C33 C86 110.7(11) .
C32 C33 C86 106.9(11) .
C35 C34 C26 119.5(8) .
C35 C34 C33 130.3(7) .
C26 C34 C33 110.2(7) .
C34 C35 C16 121.0(7) .
C34 C35 C36 132.1(7) .
C16 C35 C36 106.9(7) .
C14 C36 C37 120.5(7) .
C14 C36 C35 107.4(7) .
C37 C36 C35 132.1(7) .
C38 C37 C36 117.3(8) .
C12 C38 C37 124.8(8) .
C44 C39 N2 123.1(12) .
C44 C39 C40 118.1(9) .
N2 C39 C40 118.8(10) .
C41 C40 C39 119.0(10) .
C40 C41 C42 122.6(10) .
C43 C42 C41 116.9(8) .
C43 C42 C45 121.0(10) .
C41 C42 C45 122.1(10) .
C42 C43 C44 122.8(10) .
C39 C44 C43 120.6(10) .
C46 C45 C42 176.9(10) .
C45 C46 C47 177.1(10) .
C73 C47 C48 118.9(8) .
C73 C47 C46 120.7(9) .
C48 C47 C46 120.4(10) .
C49 C48 C47 119.5(10) .
C50 C49 C48 123.0(9) .
C49 C50 C72 117.1(9) .
C49 C50 C51 135.3(10) .
C72 C50 C51 107.5(9) .
C70 C51 C52 118.4(10) .
C70 C51 C50 108.9(9) .
C52 C51 C50 132.4(11) .
C51 C52 C60 119.2(12) .
C51 C52 C53 127.7(10) .
C60 C52 C53 113.1(10) .
C128 C53 C54 107.7(8) .
C128 C53 C52 113.7(8) .
C54 C53 C52 100.7(9) .
C128 C53 C110 112.0(9) .
C54 C53 C110 108.7(8) .
C52 C53 C110 113.3(8) .
C59 C54 C55 120.5(12) .
C59 C54 C53 112.7(11) .
C55 C54 C53 126.9(13) .
C54 C55 C56 123.1(14) .
C55 C56 C57 115.0(16) .
C58 C57 C56 125.4(16) .
C57 C58 C59 114.9(15) .
C54 C59 C58 121.0(14) .
C54 C59 C60 110.5(11) .
C58 C59 C60 128.5(16) .
C61 C60 C52 121.8(11) .
C61 C60 C59 135.1(13) .
C52 C60 C59 102.9(13) .
C60 C61 C69 118.1(11) .
C60 C61 C62 131.5(13) .
C69 C61 C62 110.3(13) .
C63 C62 C61 104.9(11) .
C63 C62 C116 113.2(13) .
C61 C62 C116 111.8(11) .
C63 C62 C134 108.9(10) .
C61 C62 C134 109.7(9) .
C116 C62 C134 108.3(11) .
C68 C63 C64 117.5(15) .
C68 C63 C62 109.5(13) .
C64 C63 C62 133.0(13) .
C65 C64 C63 121.5(15) .
C66 C65 C64 120.1(16) .
C65 C66 C67 126.2(15) .
C66 C67 C68 116.1(13) .
C67 C68 C63 118.5(15) .
C67 C68 C69 133.8(12) .
C63 C68 C69 107.6(14) .
C70 C69 C61 121.4(12) .
C70 C69 C68 130.9(11) .
C61 C69 C68 107.6(11) .
C69 C70 C51 120.9(10) .
C69 C70 C71 128.3(12) .
C51 C70 C71 110.7(9) .
C72 C71 C70 100.8(9) .
C72 C71 C122 108.3(8) .
C70 C71 C122 110.7(9) .
C72 C71 C140 107.8(8) .
C70 C71 C140 116.7(8) .
C122 C71 C140 111.6(9) .
C73 C72 C50 120.6(10) .
C73 C72 C71 127.5(9) .
C50 C72 C71 111.9(8) .
C47 C73 C72 120.6(9) .
C75 C74 C15 118.8(10) .
C74 C75 C76 116.2(12) .
C77 C76 C75 115.4(13) .
C78 C77 C76 114.4(16) .
C79 C78 C77 113.7(19) .
C81 C80 C24 110.2(13) .
C82A C81 C80 127.5(19) .
C82A C81 C82B 59.4(18) .
C80 C81 C82B 130.4(18) .
C81 C82A C83 116(2) .
C83 C82B C81 105(2) .
C82B C83 C84 137(2) .
C82B C83 C82A 59.6(17) .
C84 C83 C82A 100.2(15) .
C83 C84 C85 118.4(13) .
C87 C86 C33 116.9(16) .
C86 C87 C88 119.4(17) .
C89 C88 C87 95.2(14) .
C88 C89 C90 105.0(16) .
C91 C90 C89 148.7(17) .
C33 C92 C93 115.7(9) .
C92 C93 C94 115.0(11) .
C95 C94 C93 111.3(11) .
C96 C95 C94 114.2(15) .
C97 C96 C95 114.5(15) .
C99 C98 C24 122(4) .
C98 C99 C100 122(4) .
C99 C100 C101 108(2) .
C102 C101 C100 138.6(17) .
C101 C102 C103 102.7(17) .
C105 C104 C15 112.6(17) .
C104 C105 C106 118(2) .
C107 C106 C105 113.2(19) .
C106 C107 C108 125(2) .
C109 C108 C107 146.4(18) .
C111 C110 C53 115.5(9) .
C110 C111 C112 112.8(11) .
C113 C112 C111 118.1(12) .
C112 C113 C114 115.1(12) .
C115 C114 C113 114.1(13) .
C117 C116 C62 113.1(15) .
C116 C117 C118 116.1(17) .
C117 C118 C119 95.4(14) .
C120 C119 C118 108.0(16) .
C121 C120 C119 144(2) .
C71 C122 C123 113.9(10) .
C124 C123 C122 114.8(11) .
C125 C124 C123 113.2(11) .
C124 C125 C126 115.3(11) .
C127 C126 C125 108.8(11) .
C53 C128 C129 116.8(10) .
C130 C129 C128 113.8(11) .
C129 C130 C131 116.4(10) .
C130 C131 C132 117.1(12) .
C133 C132 C131 111.4(13) .
C135 C134 C62 116.1(8) .
C134 C135 C136 115.9(9) .
C135 C136 C137 119.4(11) .
C138 C137 C136 112.3(16) .
C137 C138 C139 112.3(18) .
C141 C140 C71 114.6(9) .
C142 C141 C140 117.3(11) .
C141 C142 C143 108.8(12) .
C144 C143 C142 118.0(15) .
C145 C144 C143 108.2(16) .
C2 N1 C4 130.5(7) .
C3 N2 C39 120.2(7) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C3 1.304(9) .
C1 C2 1.452(10) .
C2 N1 1.363(10) .
C2 C3 1.491(11) 3_665
C3 N2 1.318(10) .
C3 C2 1.491(11) 3_665
C4 C9 1.376(12) .
C4 C5 1.399(12) .
C4 N1 1.400(9) .
C5 C6 1.401(11) .
C6 C7 1.407(12) .
C7 C8 1.383(12) .
C7 C10 1.427(11) .
C8 C9 1.431(11) .
C10 C11 1.216(10) .
C11 C12 1.382(11) .
C12 C38 1.387(11) .
C12 C13 1.416(11) .
C13 C14 1.397(10) .
C14 C36 1.392(10) .
C14 C15 1.529(11) .
C15 C104 1.527(19) .
C15 C74 1.541(14) .
C15 C16 1.544(12) .
C16 C35 1.406(11) .
C16 C17 1.412(11) .
C17 C25 1.422(11) .
C17 C18 1.481(12) .
C18 C19 1.391(12) .
C18 C23 1.416(12) .
C19 C20 1.391(13) .
C20 C21 1.361(15) .
C21 C22 1.386(14) .
C22 C23 1.369(13) .
C23 C24 1.522(12) .
C24 C25 1.534(12) .
C24 C98 1.55(3) .
C24 C80 1.582(18) .
C25 C26 1.402(12) .
C26 C34 1.448(11) .
C26 C27 1.496(12) .
C27 C28 1.379(12) .
C27 C32 1.380(12) .
C28 C29 1.401(14) .
C29 C30 1.364(15) .
C30 C31 1.381(14) .
C31 C32 1.395(12) .
C32 C33 1.537(12) .
C33 C34 1.524(11) .
C33 C92 1.524(13) .
C33 C86 1.559(18) .
C34 C35 1.376(10) .
C35 C36 1.504(11) .
C36 C37 1.409(11) .
C37 C38 1.391(10) .
C39 C44 1.377(12) .
C39 N2 1.394(10) .
C39 C40 1.429(14) .
C40 C41 1.380(11) .
C41 C42 1.392(12) .
C42 C43 1.367(12) .
C42 C45 1.417(12) .
C43 C44 1.381(11) .
C45 C46 1.196(11) .
C46 C47 1.454(12) .
C47 C73 1.384(11) .
C47 C48 1.399(12) .
C48 C49 1.378(11) .
C49 C50 1.367(11) .
C50 C72 1.416(11) .
C50 C51 1.470(12) .
C51 C70 1.399(12) .
C51 C52 1.407(12) .
C52 C60 1.437(14) .
C52 C53 1.545(14) .
C53 C128 1.489(12) .
C53 C54 1.517(14) .
C53 C110 1.565(13) .
C54 C59 1.358(15) .
C54 C55 1.365(14) .
C55 C56 1.386(17) .
C56 C57 1.40(2) .
C57 C58 1.39(2) .
C58 C59 1.445(14) .
C59 C60 1.555(17) .
C60 C61 1.361(14) .
C61 C69 1.408(14) .
C61 C62 1.520(15) .
C62 C63 1.494(16) .
C62 C116 1.535(18) .
C62 C134 1.582(13) .
C63 C68 1.443(16) .
C63 C64 1.457(17) .
C64 C65 1.319(15) .
C65 C66 1.305(14) .
C66 C67 1.410(14) .
C67 C68 1.428(16) .
C68 C69 1.526(16) .
C69 C70 1.387(13) .
C70 C71 1.543(12) .
C71 C72 1.507(12) .
C71 C122 1.545(13) .
C71 C140 1.545(13) .
C72 C73 1.388(11) .
C74 C75 1.459(14) .
C75 C76 1.560(16) .
C76 C77 1.484(17) .
C77 C78 1.479(18) .
C78 C79 1.47(2) .
C80 C81 1.498(18) .
C81 C82A 1.27(3) .
C81 C82B 1.74(4) .
C82A C83 1.67(3) .
C82B C83 1.39(3) .
C83 C84 1.413(17) .
C84 C85 1.602(18) .
C86 C87 1.53(2) .
C87 C88 1.63(2) .
C88 C89 1.330(14) .
C89 C90 1.449(19) .
C90 C91 1.355(13) .
C92 C93 1.526(13) .
C93 C94 1.554(15) .
C94 C95 1.512(16) .
C95 C96 1.472(19) .
C96 C97 1.432(18) .
C98 C99 1.29(5) .
C99 C100 1.51(3) .
C100 C101 1.658(12) .
C101 C102 1.53(3) .
C102 C103 1.586(16) .
C104 C105 1.49(3) .
C105 C106 1.52(2) .
C106 C107 1.47(2) .
C107 C108 1.52(2) .
C108 C109 1.416(19) .
C110 C111 1.489(13) .
C111 C112 1.515(14) .
C112 C113 1.439(14) .
C113 C114 1.517(15) .
C114 C115 1.483(16) .
C116 C117 1.53(2) .
C117 C118 1.55(2) .
C118 C119 1.66(3) .
C119 C120 1.36(2) .
C120 C121 1.254(19) .
C122 C123 1.559(15) .
C123 C124 1.558(14) .
C124 C125 1.512(15) .
C125 C126 1.524(14) .
C126 C127 1.480(15) .
C128 C129 1.523(14) .
C129 C130 1.454(14) .
C130 C131 1.495(14) .
C131 C132 1.567(17) .
C132 C133 1.541(18) .
C134 C135 1.478(12) .
C135 C136 1.547(13) .
C136 C137 1.61(2) .
C137 C138 1.36(3) .
C138 C139 1.55(2) .
C140 C141 1.543(14) .
C141 C142 1.485(15) .
C142 C143 1.627(19) .
C143 C144 1.538(19) .
C144 C145 1.52(2) .
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
C3 C1 C2 N1 -173.9(12) . .
C3 C1 C2 C3 5.6(18) . 3_665
C2 C1 C3 N2 178.7(11) . .
C2 C1 C3 C2 -5.7(19) . 3_665
C9 C4 C5 C6 -3.1(17) . .
N1 C4 C5 C6 173.2(10) . .
C4 C5 C6 C7 0.3(17) . .
C5 C6 C7 C8 2.7(17) . .
C5 C6 C7 C10 -177.8(10) . .
C6 C7 C8 C9 -2.9(16) . .
C10 C7 C8 C9 177.5(9) . .
C5 C4 C9 C8 2.8(17) . .
N1 C4 C9 C8 -173.2(10) . .
C7 C8 C9 C4 0.2(16) . .
C8 C7 C10 C11 -146(15) . .
C6 C7 C10 C11 34(16) . .
C7 C10 C11 C12 2E1(3) . .
C10 C11 C12 C38 118(14) . .
C10 C11 C12 C13 -62(15) . .
C11 C12 C13 C14 177.8(9) . .
C38 C12 C13 C14 -2.4(14) . .
C12 C13 C14 C36 0.1(15) . .
C12 C13 C14 C15 -178.6(10) . .
C36 C14 C15 C104 117.9(12) . .
C13 C14 C15 C104 -63.3(15) . .
C36 C14 C15 C74 -120.3(9) . .
C13 C14 C15 C74 58.5(14) . .
C36 C14 C15 C16 -4.2(12) . .
C13 C14 C15 C16 174.6(9) . .
C104 C15 C16 C35 -114.1(13) . .
C14 C15 C16 C35 3.2(12) . .
C74 C15 C16 C35 116.5(10) . .
C104 C15 C16 C17 67.5(16) . .
C14 C15 C16 C17 -175.2(9) . .
C74 C15 C16 C17 -61.9(14) . .
C35 C16 C17 C25 1.9(14) . .
C15 C16 C17 C25 -179.9(10) . .
C35 C16 C17 C18 178.0(10) . .
C15 C16 C17 C18 -3.8(18) . .
C16 C17 C18 C19 0(2) . .
C25 C17 C18 C19 176.5(13) . .
C16 C17 C18 C23 178.2(11) . .
C25 C17 C18 C23 -5.4(12) . .
C23 C18 C19 C20 2(2) . .
C17 C18 C19 C20 179.6(13) . .
C18 C19 C20 C21 3(3) . .
C19 C20 C21 C22 -6(3) . .
C20 C21 C22 C23 4(3) . .
C21 C22 C23 C18 1(2) . .
C21 C22 C23 C24 173.3(14) . .
C19 C18 C23 C22 -3.3(18) . .
C17 C18 C23 C22 178.2(11) . .
C19 C18 C23 C24 -177.1(11) . .
C17 C18 C23 C24 4.4(13) . .
C22 C23 C24 C25 -175.1(12) . .
C18 C23 C24 C25 -1.7(12) . .
C22 C23 C24 C98 -59(2) . .
C18 C23 C24 C98 114.7(17) . .
C22 C23 C24 C80 62.9(16) . .
C18 C23 C24 C80 -123.7(11) . .
C16 C17 C25 C26 0.7(15) . .
C18 C17 C25 C26 -176.3(9) . .
C16 C17 C25 C24 -178.7(9) . .
C18 C17 C25 C24 4.3(12) . .
C23 C24 C25 C26 179.0(10) . .
C98 C24 C25 C26 64(2) . .
C80 C24 C25 C26 -64.4(15) . .
C23 C24 C25 C17 -1.7(11) . .
C98 C24 C25 C17 -117.0(17) . .
C80 C24 C25 C17 114.9(11) . .
C17 C25 C26 C34 -1.9(15) . .
C24 C25 C26 C34 177.3(10) . .
C17 C25 C26 C27 -176.6(10) . .
C24 C25 C26 C27 2.6(19) . .
C25 C26 C27 C28 -1(2) . .
C34 C26 C27 C28 -176.1(13) . .
C25 C26 C27 C32 177.0(11) . .
C34 C26 C27 C32 1.9(12) . .
C32 C27 C28 C29 3(2) . .
C26 C27 C28 C29 -179.2(13) . .
C27 C28 C29 C30 2(2) . .
C28 C29 C30 C31 -5(3) . .
C29 C30 C31 C32 3(2) . .
C28 C27 C32 C31 -4.7(18) . .
C26 C27 C32 C31 177.0(11) . .
C28 C27 C32 C33 177.9(11) . .
C26 C27 C32 C33 -0.5(13) . .
C30 C31 C32 C27 2(2) . .
C30 C31 C32 C33 178.8(13) . .
C27 C32 C33 C34 -1.0(12) . .
C31 C32 C33 C34 -178.4(11) . .
C27 C32 C33 C92 117.6(10) . .
C31 C32 C33 C92 -59.7(15) . .
C27 C32 C33 C86 -121.8(12) . .
C31 C32 C33 C86 60.8(16) . .
C25 C26 C34 C35 0.6(14) . .
C27 C26 C34 C35 176.4(9) . .
C25 C26 C34 C33 -178.4(9) . .
C27 C26 C34 C33 -2.6(11) . .
C92 C33 C34 C35 65.9(13) . .
C32 C33 C34 C35 -176.7(10) . .
C86 C33 C34 C35 -62.2(15) . .
C92 C33 C34 C26 -115.2(9) . .
C32 C33 C34 C26 2.2(11) . .
C86 C33 C34 C26 116.7(12) . .
C26 C34 C35 C16 1.9(14) . .
C33 C34 C35 C16 -179.3(10) . .
C26 C34 C35 C36 -178.6(9) . .
C33 C34 C35 C36 0.2(17) . .
C17 C16 C35 C34 -3.2(14) . .
C15 C16 C35 C34 178.3(9) . .
C17 C16 C35 C36 177.2(8) . .
C15 C16 C35 C36 -1.3(12) . .
C13 C14 C36 C37 2.9(14) . .
C15 C14 C36 C37 -178.2(9) . .
C13 C14 C36 C35 -175.1(9) . .
C15 C14 C36 C35 3.8(12) . .
C34 C35 C36 C14 179.0(10) . .
C16 C35 C36 C14 -1.5(11) . .
C34 C35 C36 C37 1.3(18) . .
C16 C35 C36 C37 -179.1(10) . .
C14 C36 C37 C38 -3.4(14) . .
C35 C36 C37 C38 174.0(9) . .
C11 C12 C38 C37 -178.4(10) . .
C13 C12 C38 C37 1.8(15) . .
C36 C37 C38 C12 1.0(14) . .
C44 C39 C40 C41 -0.8(13) . .
N2 C39 C40 C41 -179.1(7) . .
C39 C40 C41 C42 -1.1(13) . .
C40 C41 C42 C43 2.3(13) . .
C40 C41 C42 C45 -179.4(8) . .
C41 C42 C43 C44 -1.6(13) . .
C45 C42 C43 C44 -179.9(8) . .
N2 C39 C44 C43 179.7(8) . .
C40 C39 C44 C43 1.5(13) . .
C42 C43 C44 C39 -0.2(13) . .
C43 C42 C45 C46 -12E1(2) . .
C41 C42 C45 C46 7E1(2) . .
C42 C45 C46 C47 -1E1(4) . .
C45 C46 C47 C73 -4E1(2) . .
C45 C46 C47 C48 14E1(2) . .
C73 C47 C48 C49 0.7(13) . .
C46 C47 C48 C49 -177.8(8) . .
C47 C48 C49 C50 3.3(13) . .
C48 C49 C50 C72 -6.3(13) . .
C48 C49 C50 C51 176.8(9) . .
C49 C50 C51 C70 173.2(10) . .
C72 C50 C51 C70 -4.0(10) . .
C49 C50 C51 C52 -13.7(17) . .
C72 C50 C51 C52 169.1(9) . .
C70 C51 C52 C60 -1.4(12) . .
C50 C51 C52 C60 -174.0(9) . .
C70 C51 C52 C53 178.0(9) . .
C50 C51 C52 C53 5.4(15) . .
C51 C52 C53 C128 69.5(11) . .
C60 C52 C53 C128 -111.1(9) . .
C51 C52 C53 C54 -175.7(9) . .
C60 C52 C53 C54 3.8(10) . .
C51 C52 C53 C110 -59.8(12) . .
C60 C52 C53 C110 119.6(8) . .
C128 C53 C54 C59 117.3(11) . .
C52 C53 C54 C59 -2.0(12) . .
C110 C53 C54 C59 -121.2(11) . .
C128 C53 C54 C55 -63.5(14) . .
C52 C53 C54 C55 177.2(10) . .
C110 C53 C54 C55 58.0(14) . .
C59 C54 C55 C56 0.0(18) . .
C53 C54 C55 C56 -179.2(11) . .
C54 C55 C56 C57 -2(2) . .
C55 C56 C57 C58 4(3) . .
C56 C57 C58 C59 -3(2) . .
C55 C54 C59 C58 1.1(17) . .
C53 C54 C59 C58 -179.7(8) . .
C55 C54 C59 C60 -179.5(8) . .
C53 C54 C59 C60 -0.3(13) . .
C57 C58 C59 C54 0.5(16) . .
C57 C58 C59 C60 -178.8(10) . .
C51 C52 C60 C61 0.2(14) . .
C53 C52 C60 C61 -179.2(9) . .
C51 C52 C60 C59 175.6(7) . .
C53 C52 C60 C59 -3.9(10) . .
C54 C59 C60 C61 176.9(12) . .
C58 C59 C60 C61 -3.7(19) . .
C54 C59 C60 C52 2.6(11) . .
C58 C59 C60 C52 -178.1(10) . .
C52 C60 C61 C69 -1.3(15) . .
C59 C60 C61 C69 -174.8(9) . .
C52 C60 C61 C62 174.9(8) . .
C59 C60 C61 C62 1(2) . .
C60 C61 C62 C63 -179.3(11) . .
C69 C61 C62 C63 -2.9(11) . .
C60 C61 C62 C116 -56.3(18) . .
C69 C61 C62 C116 120.1(13) . .
C60 C61 C62 C134 63.8(15) . .
C69 C61 C62 C134 -119.7(10) . .
C61 C62 C63 C68 1.6(11) . .
C116 C62 C63 C68 -120.6(12) . .
C134 C62 C63 C68 119.0(9) . .
C61 C62 C63 C64 -178.6(10) . .
C116 C62 C63 C64 59.3(16) . .
C134 C62 C63 C64 -61.2(15) . .
C68 C63 C64 C65 -2.1(16) . .
C62 C63 C64 C65 178.1(10) . .
C63 C64 C65 C66 0.6(16) . .
C64 C65 C66 C67 -0.5(17) . .
C65 C66 C67 C68 1.9(15) . .
C66 C67 C68 C63 -3.3(14) . .
C66 C67 C68 C69 -179.2(9) . .
C64 C63 C68 C67 3.4(15) . .
C62 C63 C68 C67 -176.7(9) . .
C64 C63 C68 C69 -179.7(8) . .
C62 C63 C68 C69 0.2(11) . .
C60 C61 C69 C70 3.7(15) . .
C62 C61 C69 C70 -173.3(8) . .
C60 C61 C69 C68 -180.0(9) . .
C62 C61 C69 C68 3.0(10) . .
C67 C68 C69 C70 -9.9(18) . .
C63 C68 C69 C70 173.8(9) . .
C67 C68 C69 C61 174.2(11) . .
C63 C68 C69 C61 -2.0(11) . .
C61 C69 C70 C51 -5.0(14) . .
C68 C69 C70 C51 179.6(9) . .
C61 C69 C70 C71 170.8(9) . .
C68 C69 C70 C71 -4.6(16) . .
C52 C51 C70 C69 3.7(13) . .
C50 C51 C70 C69 178.0(8) . .
C52 C51 C70 C71 -172.7(7) . .
C50 C51 C70 C71 1.5(10) . .
C69 C70 C71 C72 -174.8(9) . .
C51 C70 C71 C72 1.3(10) . .
C69 C70 C71 C122 -60.3(13) . .
C51 C70 C71 C122 115.9(10) . .
C69 C70 C71 C140 68.8(13) . .
C51 C70 C71 C140 -115.1(10) . .
C49 C50 C72 C73 5.5(13) . .
C51 C50 C72 C73 -176.8(8) . .
C49 C50 C72 C71 -172.8(8) . .
C51 C50 C72 C71 5.0(10) . .
C70 C71 C72 C73 178.0(9) . .
C122 C71 C72 C73 61.7(13) . .
C140 C71 C72 C73 -59.2(11) . .
C70 C71 C72 C50 -3.9(10) . .
C122 C71 C72 C50 -120.2(9) . .
C140 C71 C72 C50 118.9(8) . .
C48 C47 C73 C72 -1.4(13) . .
C46 C47 C73 C72 177.1(8) . .
C50 C72 C73 C47 -1.8(13) . .
C71 C72 C73 C47 176.2(9) . .
C104 C15 C74 C75 -172.4(12) . .
C14 C15 C74 C75 66.8(12) . .
C16 C15 C74 C75 -40.5(13) . .
C15 C74 C75 C76 -172.2(9) . .
C74 C75 C76 C77 176.1(12) . .
C75 C76 C77 C78 -174.9(12) . .
C76 C77 C78 C79 178.4(16) . .
C23 C24 C80 C81 65.9(14) . .
C25 C24 C80 C81 -47.2(15) . .
C98 C24 C80 C81 -174.4(16) . .
C24 C80 C81 C82A 100(3) . .
C24 C80 C81 C82B 179.0(18) . .
C80 C81 C82A C83 152.6(18) . .
C82B C81 C82A C83 32.9(19) . .
C82A C81 C82B C83 -38(2) . .
C80 C81 C82B C83 -152.8(18) . .
C81 C82B C83 C84 99(3) . .
C81 C82B C83 C82A 27.4(16) . .
C81 C82A C83 C82B -42(3) . .
C81 C82A C83 C84 179(2) . .
C82B C83 C84 C85 140(3) . .
C82A C83 C84 C85 -164.2(15) . .
C34 C33 C86 C87 -41.8(19) . .
C92 C33 C86 C87 -170.6(13) . .
C32 C33 C86 C87 69.0(17) . .
C33 C86 C87 C88 170.9(12) . .
C86 C87 C88 C89 84(2) . .
C87 C88 C89 C90 -179.4(17) . .
C88 C89 C90 C91 17(5) . .
C34 C33 C92 C93 53.5(10) . .
C32 C33 C92 C93 -57.7(11) . .
C86 C33 C92 C93 -176.0(10) . .
C33 C92 C93 C94 173.8(9) . .
C92 C93 C94 C95 -73.5(13) . .
C93 C94 C95 C96 -169.6(13) . .
C94 C95 C96 C97 -85(2) . .
C23 C24 C98 C99 -61(4) . .
C25 C24 C98 C99 50(4) . .
C80 C24 C98 C99 180(3) . .
C24 C98 C99 C100 172.1(17) . .
C98 C99 C100 C101 -92(4) . .
C99 C100 C101 C102 59(4) . .
C100 C101 C102 C103 114(3) . .
C14 C15 C104 C105 -57.5(19) . .
C74 C15 C104 C105 -177.1(14) . .
C16 C15 C104 C105 53(2) . .
C15 C104 C105 C106 -166.1(13) . .
C104 C105 C106 C107 176.2(17) . .
C105 C106 C107 C108 -52(3) . .
C106 C107 C108 C109 -74(4) . .
C128 C53 C110 C111 -170.5(8) . .
C54 C53 C110 C111 70.7(12) . .
C52 C53 C110 C111 -40.3(11) . .
C53 C110 C111 C112 -179.7(8) . .
C110 C111 C112 C113 -176.8(10) . .
C111 C112 C113 C114 175.7(10) . .
C112 C113 C114 C115 -179.8(14) . .
C63 C62 C116 C117 65(2) . .
C61 C62 C116 C117 -53(2) . .
C134 C62 C116 C117 -174.2(16) . .
C62 C116 C117 C118 177.2(16) . .
C116 C117 C118 C119 -103(2) . .
C117 C118 C119 C120 -170.5(18) . .
C118 C119 C120 C121 92(4) . .
C72 C71 C122 C123 58.7(13) . .
C70 C71 C122 C123 -51.0(14) . .
C140 C71 C122 C123 177.3(9) . .
C71 C122 C123 C124 171.7(10) . .
C122 C123 C124 C125 -176.1(11) . .
C123 C124 C125 C126 175.5(11) . .
C124 C125 C126 C127 177.7(11) . .
C54 C53 C128 C129 -64.1(12) . .
C52 C53 C128 C129 46.5(11) . .
C110 C53 C128 C129 176.5(8) . .
C53 C128 C129 C130 -179.9(9) . .
C128 C129 C130 C131 67.5(15) . .
C129 C130 C131 C132 176.6(13) . .
C130 C131 C132 C133 -179.6(14) . .
C63 C62 C134 C135 -64.3(14) . .
C61 C62 C134 C135 50.0(16) . .
C116 C62 C134 C135 172.3(13) . .
C62 C134 C135 C136 -171.9(11) . .
C134 C135 C136 C137 63.1(18) . .
C135 C136 C137 C138 64.5(19) . .
C136 C137 C138 C139 -177.4(11) . .
C72 C71 C140 C141 -71.4(10) . .
C70 C71 C140 C141 41.1(13) . .
C122 C71 C140 C141 169.7(9) . .
C71 C140 C141 C142 150.8(12) . .
C140 C141 C142 C143 -80.7(16) . .
C141 C142 C143 C144 -61.6(17) . .
C142 C143 C144 C145 179.4(12) . .
C1 C2 N1 C4 -15(2) . .
C3 C2 N1 C4 165.3(11) 3_665 .
C9 C4 N1 C2 -17.0(19) . .
C5 C4 N1 C2 166.9(11) . .
C1 C3 N2 C39 0.8(18) . .
C2 C3 N2 C39 -174.8(11) 3_665 .
C44 C39 N2 C3 64.3(14) . .
C40 C39 N2 C3 -117.6(11) . .
