#------------------------------------------------------------------------------
#$Date: 2016-03-26 00:13:40 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180066 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/12/7051212.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_7051212
loop_
_publ_author_name
'Olivier Maury'
'Jean-Paul Guégan'
'Thierry Renouard'
'Adam Hilton'
'Philippe Dupau'
'Nicolas Sandon'
'Loïc Toupet'
'Hubert Le Bozec'
_publ_section_title
;
 Design and synthesis of 4,4'-π-conjugated[2,2']-bipyridines: a
 versatile class of tunable chromophores and fluorophores
;
_journal_issue                   12
_journal_name_full               'New J. Chem.'
_journal_page_first              1553
_journal_page_last               1566
_journal_paper_doi               10.1039/b106096c
_journal_volume                  25
_journal_year                    2001
_chemical_formula_sum            'C84 H108 N8'
_chemical_formula_weight         1229.78
_chemical_name_systematic
;
?
;
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                105.67(2)
_cell_angle_beta                 99.141(10)
_cell_angle_gamma                93.40(2)
_cell_formula_units_Z            1
_cell_length_a                   11.915(3)
_cell_length_b                   12.050(4)
_cell_length_c                   13.544(2)
_cell_measurement_temperature    293(2)
_cell_volume                     1837.8(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0614
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8401
_diffrn_reflns_theta_full        26.97
_diffrn_reflns_theta_max         26.97
_diffrn_reflns_theta_min         2.01
_exptl_absorpt_coefficient_mu    0.065
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.111
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             668
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.34
_refine_diff_density_max         0.354
_refine_diff_density_min         -0.198
_refine_diff_density_rms         0.047
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -2(7)
_refine_ls_extinction_coef       0.0008(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.928
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     820
_refine_ls_number_reflns         8401
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.928
_refine_ls_R_factor_all          0.2044
_refine_ls_R_factor_gt           0.0776
_refine_ls_shift/su_max          0.851
_refine_ls_shift/su_mean         0.144
_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          0.2287
_refine_ls_wR_factor_ref         0.3179
_reflns_number_gt                3534
_reflns_number_total             8401
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b106096c.txt
_cod_data_source_block           compound_1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        1837.9(8)
_cod_original_sg_symbol_H-M      P1
_cod_database_code               7051212
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N -0.3362(8) -0.9048(6) -0.1752(7) 0.068(2) Uani 1 1 d . . .
N2 N 0.3608(8) -0.2186(8) 0.1910(8) 0.082(3) Uani 1 1 d . . .
N3 N -0.4747(7) -0.6483(8) -0.0914(8) 0.078(3) Uani 1 1 d . . .
N4 N -1.1704(7) -1.3267(7) -0.4557(7) 0.076(3) Uani 1 1 d . . .
N51 N -0.3340(8) -0.3921(8) -0.1964(7) 0.076(3) Uani 1 1 d . . .
N52 N 0.3436(8) 0.2870(8) 0.2203(7) 0.082(3) Uani 1 1 d . . .
N53 N -0.4755(7) -0.1549(6) -0.0665(7) 0.068(2) Uani 1 1 d . . .
N54 N -1.1505(9) -0.8355(8) -0.4854(8) 0.085(3) Uani 1 1 d . . .
C2 C -0.3451(9) -0.7896(9) -0.1346(8) 0.064(3) Uani 1 1 d . . .
C3 C -0.2519(9) -0.7053(8) -0.0853(8) 0.063(3) Uani 1 1 d . . .
H3 H -0.2635 -0.6290 -0.0542 0.076 Uiso 1 1 calc R . .
C4 C -0.1424(9) -0.7381(9) -0.0840(7) 0.065(3) Uani 1 1 d . . .
C5 C -0.1354(9) -0.8579(9) -0.1257(8) 0.074(3) Uani 1 1 d . . .
H5 H -0.0648 -0.8869 -0.1210 0.089 Uiso 1 1 calc R . .
C6 C -0.2319(10) -0.9303(9) -0.1726(8) 0.075(3) Uani 1 1 d . . .
H6 H -0.2222 -1.0063 -0.2065 0.089 Uiso 1 1 calc R . .
C7 C -0.0372(9) -0.6611(9) -0.0361(7) 0.069(3) Uani 1 1 d . . .
H7 H 0.0299 -0.6947 -0.0232 0.083 Uiso 1 1 calc R . .
C8 C -0.0313(9) -0.5476(10) -0.0102(8) 0.073(3) Uani 1 1 d . . .
H8 H -0.0993 -0.5158 -0.0239 0.088 Uiso 1 1 calc R . .
C9 C 0.0720(8) -0.4649(9) 0.0385(8) 0.065(3) Uani 1 1 d . . .
C10 C 0.1790(11) -0.4993(9) 0.0606(9) 0.074(3) Uani 1 1 d . . .
H10 H 0.1883 -0.5779 0.0421 0.088 Uiso 1 1 calc R . .
C11 C 0.2743(11) -0.4182(11) 0.1104(8) 0.090(4) Uani 1 1 d . . .
H11 H 0.3444 -0.4456 0.1258 0.108 Uiso 1 1 calc R . .
C12 C 0.2694(9) -0.2991(9) 0.1380(8) 0.067(3) Uani 1 1 d . . .
C13 C 0.1584(8) -0.2658(9) 0.1088(8) 0.066(3) Uani 1 1 d . . .
H13 H 0.1496 -0.1874 0.1209 0.080 Uiso 1 1 calc R . .
C14 C 0.0637(9) -0.3461(9) 0.0631(9) 0.071(3) Uani 1 1 d . . .
H14 H -0.0073 -0.3201 0.0484 0.085 Uiso 1 1 calc R . .
C15 C 0.4704(10) -0.2578(10) 0.2263(8) 0.081(3) Uani 1 1 d . . .
H15A H 0.4559 -0.3239 0.2523 0.097 Uiso 1 1 calc R . .
H15B H 0.5144 -0.1962 0.2836 0.097 Uiso 1 1 calc R . .
C16 C 0.5413(8) -0.2922(9) 0.1398(9) 0.069(3) Uani 1 1 d . . .
H16A H 0.5671 -0.2242 0.1207 0.083 Uiso 1 1 calc R . .
H16B H 0.4952 -0.3467 0.0784 0.083 Uiso 1 1 calc R . .
C17 C 0.6434(12) -0.3475(12) 0.1806(13) 0.116(5) Uani 1 1 d . . .
H17A H 0.6173 -0.4176 0.1962 0.139 Uiso 1 1 calc R . .
H17B H 0.6868 -0.2944 0.2442 0.139 Uiso 1 1 calc R . .
C18 C 0.7195(13) -0.3767(13) 0.0974(10) 0.118(5) Uani 1 1 d . . .
H18A H 0.7872 -0.4058 0.1249 0.141 Uiso 1 1 calc R . .
H18B H 0.7404 -0.3081 0.0786 0.141 Uiso 1 1 calc R . .
H18C H 0.6783 -0.4345 0.0369 0.141 Uiso 1 1 calc R . .
C19 C 0.3518(12) -0.0943(10) 0.2130(10) 0.098(4) Uani 1 1 d D . .
H19A H 0.2966 -0.0809 0.1577 0.117 Uiso 1 1 calc R . .
H19B H 0.4252 -0.0553 0.2125 0.117 Uiso 1 1 calc R . .
C20 C 0.315(2) -0.0392(18) 0.3206(11) 0.238(14) Uani 1 1 d D . .
H20A H 0.2383 -0.0801 0.2977 0.286 Uiso 1 1 calc R . .
H20B H 0.3564 -0.0896 0.3545 0.286 Uiso 1 1 calc R . .
C21 C 0.299(3) 0.001(3) 0.3763(15) 0.34(2) Uani 1 1 d . . .
H21A H 0.2321 0.0266 0.3417 0.413 Uiso 1 1 calc R . .
H21B H 0.3587 0.0629 0.3840 0.413 Uiso 1 1 calc R . .
C22 C 0.2754(16) 0.0477(15) 0.4744(15) 0.169(8) Uani 1 1 d . . .
H22A H 0.2084 0.0878 0.4692 0.203 Uiso 1 1 calc R . .
H22B H 0.3389 0.1012 0.5167 0.203 Uiso 1 1 calc R . .
H22C H 0.2622 -0.0132 0.5058 0.203 Uiso 1 1 calc R . .
C32 C -0.4638(10) -0.7568(7) -0.1374(7) 0.063(3) Uani 1 1 d . . .
C33 C -0.5580(10) -0.8368(10) -0.1755(8) 0.073(3) Uani 1 1 d . . .
H33 H -0.5479 -0.9150 -0.1971 0.088 Uiso 1 1 calc R . .
C34 C -0.6695(8) -0.8037(9) -0.1829(8) 0.066(3) Uani 1 1 d . . .
C35 C -0.6805(10) -0.6882(9) -0.1356(9) 0.077(3) Uani 1 1 d . . .
H35 H -0.7524 -0.6628 -0.1320 0.092 Uiso 1 1 calc R . .
C36 C -0.5827(11) -0.6117(9) -0.0940(10) 0.086(4) Uani 1 1 d . . .
H36 H -0.5896 -0.5333 -0.0670 0.103 Uiso 1 1 calc R . .
C37 C -0.7730(10) -0.8863(10) -0.2272(9) 0.080(3) Uani 1 1 d . . .
H37 H -0.8413 -0.8534 -0.2355 0.096 Uiso 1 1 calc R . .
C38 C -0.7818(9) -0.9994(8) -0.2563(8) 0.070(3) Uani 1 1 d . . .
H38 H -0.7139 -1.0320 -0.2447 0.083 Uiso 1 1 calc R . .
C39 C -0.8828(9) -1.0817(9) -0.3045(8) 0.068(3) Uani 1 1 d . . .
C40 C -0.8802(10) -1.2014(10) -0.3281(8) 0.076(3) Uani 1 1 d . . .
H40 H -0.8111 -1.2281 -0.3077 0.092 Uiso 1 1 calc R . .
C41 C -0.9693(9) -1.2818(10) -0.3782(9) 0.077(3) Uani 1 1 d . . .
H41 H -0.9587 -1.3601 -0.3947 0.092 Uiso 1 1 calc R . .
C42 C -1.0745(9) -1.2492(9) -0.4045(8) 0.067(3) Uani 1 1 d . . .
C43 C -1.0868(7) -1.1292(8) -0.3787(9) 0.072(3) Uani 1 1 d . . .
H43 H -1.1586 -1.1042 -0.3915 0.087 Uiso 1 1 calc R . .
C44 C -0.9928(9) -1.0500(9) -0.3347(9) 0.076(3) Uani 1 1 d . . .
H44 H -1.0016 -0.9718 -0.3243 0.091 Uiso 1 1 calc R . .
C45 C -1.1697(10) -1.4493(10) -0.4801(9) 0.092(4) Uani 1 1 d . . .
H45A H -1.2421 -1.4814 -0.4698 0.110 Uiso 1 1 calc R . .
H45B H -1.1104 -1.4652 -0.4293 0.110 Uiso 1 1 calc R . .
C46 C -1.152(3) -1.5114(19) -0.580(2) 0.257(15) Uani 1 1 d . . .
H46A H -1.1064 -1.5702 -0.5645 0.308 Uiso 1 1 calc R . .
H46B H -1.2277 -1.5524 -0.6115 0.308 Uiso 1 1 calc R . .
C47 C -1.124(4) -1.499(2) -0.643(2) 0.35(2) Uani 1 1 d D . .
H47A H -1.0541 -1.4475 -0.6124 0.416 Uiso 1 1 calc R . .
H47B H -1.1780 -1.4513 -0.6677 0.416 Uiso 1 1 calc R . .
C48 C -1.0920(16) -1.5792(16) -0.7532(11) 0.156(7) Uani 1 1 d D . .
H48A H -1.0613 -1.5296 -0.7895 0.187 Uiso 1 1 calc R . .
H48B H -1.1599 -1.6249 -0.7963 0.187 Uiso 1 1 calc R . .
H48C H -1.0365 -1.6295 -0.7378 0.187 Uiso 1 1 calc R . .
C49 C -1.2799(9) -1.2862(10) -0.4932(9) 0.088(4) Uani 1 1 d . . .
H49A H -1.3204 -1.3456 -0.5543 0.105 Uiso 1 1 calc R . .
H49B H -1.2634 -1.2173 -0.5145 0.105 Uiso 1 1 calc R . .
C50 C -1.3559(11) -1.2594(12) -0.4147(10) 0.095(4) Uani 1 1 d . . .
H50A H -1.3834 -1.3313 -0.4031 0.114 Uiso 1 1 calc R . .
H50B H -1.3109 -1.2114 -0.3494 0.114 Uiso 1 1 calc R . .
C51 C -1.4576(9) -1.1982(11) -0.4436(9) 0.086(4) Uani 1 1 d . . .
H51A H -1.4299 -1.1273 -0.4569 0.104 Uiso 1 1 calc R . .
H51B H -1.5031 -1.2470 -0.5083 0.104 Uiso 1 1 calc R . .
C52 C -1.5318(12) -1.1690(14) -0.3677(13) 0.133(6) Uani 1 1 d . . .
H52A H -1.5908 -1.1266 -0.3919 0.159 Uiso 1 1 calc R . .
H52B H -1.4880 -1.1222 -0.3024 0.159 Uiso 1 1 calc R . .
H52C H -1.5659 -1.2388 -0.3584 0.159 Uiso 1 1 calc R . .
C62 C -0.3439(8) -0.2836(9) -0.1396(7) 0.057(2) Uani 1 1 d . . .
C63 C -0.2543(8) -0.1975(9) -0.0988(8) 0.060(2) Uani 1 1 d . . .
H63 H -0.2664 -0.1234 -0.0619 0.072 Uiso 1 1 calc R . .
C64 C -0.1454(7) -0.2240(9) -0.1141(8) 0.060(3) Uani 1 1 d . . .
C65 C -0.1367(9) -0.3316(10) -0.1767(8) 0.075(3) Uani 1 1 d . . .
H65 H -0.0664 -0.3503 -0.1942 0.090 Uiso 1 1 calc R . .
C66 C -0.2310(10) -0.4132(8) -0.2145(9) 0.074(3) Uani 1 1 d . . .
H66 H -0.2212 -0.4866 -0.2547 0.089 Uiso 1 1 calc R . .
C67 C -0.0476(9) -0.1371(9) -0.0726(9) 0.068(3) Uani 1 1 d . . .
H67 H 0.0130 -0.1439 -0.1088 0.082 Uiso 1 1 calc R . .
C68 C -0.0369(8) -0.0470(10) 0.0146(8) 0.069(3) Uani 1 1 d . . .
H68 H -0.0998 -0.0415 0.0478 0.083 Uiso 1 1 calc R . .
C69 C 0.0556(8) 0.0403(8) 0.0628(8) 0.059(2) Uani 1 1 d . . .
C70 C 0.0590(9) 0.1156(8) 0.1574(9) 0.070(3) Uani 1 1 d . . .
H70 H -0.0051 0.1144 0.1884 0.084 Uiso 1 1 calc R . .
C71 C 0.1522(11) 0.1947(9) 0.2112(9) 0.086(3) Uani 1 1 d . . .
H71 H 0.1501 0.2410 0.2779 0.103 Uiso 1 1 calc R . .
C72 C 0.2514(9) 0.2069(9) 0.1670(9) 0.069(3) Uani 1 1 d . . .
C73 C 0.2444(9) 0.1359(9) 0.0658(8) 0.075(3) Uani 1 1 d . . .
H73 H 0.3044 0.1427 0.0308 0.090 Uiso 1 1 calc R . .
C74 C 0.1512(9) 0.0555(9) 0.0157(8) 0.070(3) Uani 1 1 d . . .
H74 H 0.1513 0.0096 -0.0516 0.083 Uiso 1 1 calc R . .
C75 C 0.4378(11) 0.3024(10) 0.1758(10) 0.087(3) Uani 1 1 d . . .
H75A H 0.4798 0.3775 0.2125 0.105 Uiso 1 1 calc R . .
H75B H 0.4127 0.3010 0.1037 0.105 Uiso 1 1 calc R . .
C76 C 0.5180(12) 0.2054(11) 0.1804(11) 0.110(5) Uani 1 1 d . . .
H76A H 0.5500 0.2110 0.2522 0.132 Uiso 1 1 calc R . .
H76B H 0.4755 0.1296 0.1486 0.132 Uiso 1 1 calc R . .
C77 C 0.6102(14) 0.2221(16) 0.1228(13) 0.161(8) Uani 1 1 d . . .
H77A H 0.6556 0.2961 0.1566 0.193 Uiso 1 1 calc R . .
H77B H 0.5782 0.2202 0.0518 0.193 Uiso 1 1 calc R . .
C78 C 0.6932(13) 0.1094(14) 0.1237(13) 0.139(6) Uani 1 1 d . . .
H78A H 0.7549 0.1165 0.0872 0.167 Uiso 1 1 calc R . .
H78B H 0.6471 0.0369 0.0899 0.167 Uiso 1 1 calc R . .
H78C H 0.7237 0.1122 0.1944 0.167 Uiso 1 1 calc R . .
C79 C 0.3582(13) 0.3471(13) 0.3314(10) 0.111(4) Uani 1 1 d . . .
H79A H 0.4386 0.3605 0.3632 0.133 Uiso 1 1 calc R . .
H79B H 0.3181 0.3017 0.3668 0.133 Uiso 1 1 calc R . .
C80 C 0.3071(15) 0.4643(9) 0.3384(12) 0.142(6) Uani 1 1 d . . .
H80A H 0.3680 0.5145 0.3279 0.170 Uiso 1 1 calc R . .
H80B H 0.2491 0.4481 0.2759 0.170 Uiso 1 1 calc R . .
C81 C 0.269(2) 0.5208(14) 0.399(2) 0.259(15) Uani 1 1 d . . .
H81A H 0.3236 0.5323 0.4630 0.310 Uiso 1 1 calc R . .
H81B H 0.2033 0.4731 0.4055 0.310 Uiso 1 1 calc R . .
C82 C 0.2269(14) 0.6400(10) 0.4057(13) 0.132(5) Uani 1 1 d . . .
H82A H 0.2083 0.6721 0.4733 0.158 Uiso 1 1 calc R . .
H82B H 0.1602 0.6319 0.3531 0.158 Uiso 1 1 calc R . .
H82C H 0.2860 0.6906 0.3948 0.158 Uiso 1 1 calc R . .
C92 C -0.4621(9) -0.2601(8) -0.1226(8) 0.063(3) Uani 1 1 d . . .
C93 C -0.5539(9) -0.3448(9) -0.1648(8) 0.067(3) Uani 1 1 d . . .
H93 H -0.5409 -0.4165 -0.2061 0.081 Uiso 1 1 calc R . .
C94 C -0.6645(9) -0.3275(8) -0.1484(7) 0.063(3) Uani 1 1 d . . .
C95 C -0.6792(10) -0.2143(9) -0.0923(9) 0.072(3) Uani 1 1 d . . .
H95 H -0.7511 -0.1936 -0.0811 0.087 Uiso 1 1 calc R . .
C96 C -0.5840(11) -0.1356(11) -0.0548(9) 0.086(3) Uani 1 1 d . . .
H96 H -0.5950 -0.0613 -0.0175 0.103 Uiso 1 1 calc R . .
C97 C -0.7659(9) -0.4125(9) -0.1948(9) 0.070(3) Uani 1 1 d . . .
H97 H -0.8299 -0.4015 -0.1634 0.084 Uiso 1 1 calc R . .
C98 C -0.7735(9) -0.5020(8) -0.2765(9) 0.071(3) Uani 1 1 d . . .
H98 H -0.7085 -0.5120 -0.3066 0.085 Uiso 1 1 calc R . .
C99 C -0.8728(9) -0.5893(8) -0.3267(9) 0.066(3) Uani 1 1 d . . .
C100 C -0.9650(9) -0.6058(9) -0.2816(8) 0.066(3) Uani 1 1 d . . .
H100 H -0.9666 -0.5595 -0.2148 0.079 Uiso 1 1 calc R . .
C101 C -1.0548(7) -0.6883(9) -0.3317(8) 0.067(3) Uani 1 1 d . . .
H101 H -1.1149 -0.6985 -0.2977 0.081 Uiso 1 1 calc R . .
C102 C -1.0571(10) -0.7570(8) -0.4327(9) 0.072(3) Uani 1 1 d . . .
C103 C -0.9648(9) -0.7465(9) -0.4797(9) 0.078(3) Uani 1 1 d . . .
H103 H -0.9631 -0.7947 -0.5458 0.093 Uiso 1 1 calc R . .
C104 C -0.8750(11) -0.6640(11) -0.4281(10) 0.085(3) Uani 1 1 d . . .
H104 H -0.8131 -0.6567 -0.4608 0.102 Uiso 1 1 calc R . .
C105 C -1.1663(12) -0.8960(10) -0.5946(11) 0.101(4) Uani 1 1 d . . .
H105 H -1.2399 -0.8769 -0.6237 0.121 Uiso 1 1 calc R . .
H106 H -1.1101 -0.8552 -0.6204 0.121 Uiso 1 1 calc R . .
C106 C -1.1648(16) -1.0158(16) -0.6494(15) 0.076(5) Uiso 0.50 1 d P . .
H107 H -1.1827 -1.0289 -0.7243 0.091 Uiso 0.50 1 calc PR . .
H108 H -1.2178 -1.0657 -0.6288 0.091 Uiso 0.50 1 calc PR . .
C107 C -1.0503(14) -1.0327(14) -0.6165(13) 0.066(4) Uiso 0.50 1 d PD . .
H109 H -1.0331 -1.0245 -0.5423 0.079 Uiso 0.50 1 calc PR . .
H110 H -0.9967 -0.9807 -0.6342 0.079 Uiso 0.50 1 calc PR . .
C108 C -1.0523(16) -1.1623(16) -0.6836(15) 0.222(13) Uani 1 1 d D . .
H111 H -0.9786 -1.1884 -0.6688 0.266 Uiso 1 1 calc R . .
H112 H -1.0705 -1.1670 -0.7564 0.266 Uiso 1 1 calc R . .
H113 H -1.1090 -1.2103 -0.6665 0.266 Uiso 1 1 calc R . .
C109 C -1.2527(10) -0.8513(10) -0.4328(11) 0.095(4) Uani 1 1 d . . .
H114 H -1.2253 -0.8427 -0.3595 0.114 Uiso 1 1 calc R . .
H115 H -1.2911 -0.9291 -0.4641 0.114 Uiso 1 1 calc R . .
C110 C -1.3383(10) -0.7630(13) -0.4433(11) 0.129(6) Uani 1 1 d . . .
H116 H -1.2939 -0.6883 -0.4278 0.155 Uiso 1 1 calc R . .
H117 H -1.3738 -0.7832 -0.5163 0.155 Uiso 1 1 calc R . .
C111 C -1.4183(14) -0.7474(17) -0.3916(13) 0.176(9) Uani 1 1 d . . .
H118 H -1.3797 -0.7304 -0.3197 0.211 Uiso 1 1 calc R . .
H119 H -1.4593 -0.8240 -0.4079 0.211 Uiso 1 1 calc R . .
C112 C -1.5004(13) -0.6766(13) -0.3878(11) 0.126(5) Uani 1 1 d . . .
H120 H -1.5516 -0.6944 -0.3447 0.151 Uiso 1 1 calc R . .
H121 H -1.5421 -0.6868 -0.4569 0.151 Uiso 1 1 calc R . .
H122 H -1.4667 -0.5978 -0.3589 0.151 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 0.0016 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C6 N1 C2 114.0(9) . . ?
C12 N2 C19 121.6(10) . . ?
C12 N2 C15 119.6(9) . . ?
C19 N2 C15 118.9(9) . . ?
C32 N3 C36 119.4(9) . . ?
C42 N4 C45 123.1(9) . . ?
C42 N4 C49 121.5(8) . . ?
C45 N4 C49 115.4(8) . . ?
C66 N51 C62 116.0(8) . . ?
C75 N52 C72 121.6(10) . . ?
C75 N52 C79 114.5(10) . . ?
C72 N52 C79 123.2(10) . . ?
C92 N53 C96 115.8(9) . . ?
C102 N54 C105 123.5(11) . . ?
C102 N54 C109 120.7(10) . . ?
C105 N54 C109 115.3(10) . . ?
N1 C2 C3 124.5(9) . . ?
N1 C2 C32 115.5(7) . . ?
C3 C2 C32 119.8(8) . . ?
C4 C3 C2 118.6(9) . . ?
C4 C3 H3 120.8 . . ?
C2 C3 H3 120.6 . . ?
C3 C4 C5 115.7(9) . . ?
C3 C4 C7 125.2(9) . . ?
C5 C4 C7 118.9(10) . . ?
C6 C5 C4 119.8(10) . . ?
C6 C5 H5 120.1 . . ?
C4 C5 H5 120.1 . . ?
N1 C6 C5 126.9(10) . . ?
N1 C6 H6 116.6 . . ?
C5 C6 H6 116.6 . . ?
C8 C7 C4 124.1(11) . . ?
C8 C7 H7 118.0 . . ?
C4 C7 H7 117.9 . . ?
C7 C8 C9 126.8(11) . . ?
C7 C8 H8 116.7 . . ?
C9 C8 H8 116.5 . . ?
C10 C9 C14 117.0(9) . . ?
C10 C9 C8 123.1(10) . . ?
C14 C9 C8 119.9(10) . . ?
C9 C10 C11 121.4(10) . . ?
C9 C10 H10 119.3 . . ?
C11 C10 H10 119.3 . . ?
C12 C11 C10 123.4(11) . . ?
C12 C11 H11 118.3 . . ?
C10 C11 H11 118.3 . . ?
N2 C12 C11 124.2(11) . . ?
N2 C12 C13 121.9(9) . . ?
C11 C12 C13 113.9(10) . . ?
C14 C13 C12 122.4(10) . . ?
C14 C13 H13 118.7 . . ?
C12 C13 H13 118.8 . . ?
C13 C14 C9 121.7(9) . . ?
C13 C14 H14 119.1 . . ?
C9 C14 H14 119.2 . . ?
N2 C15 C16 112.9(9) . . ?
N2 C15 H15A 109.0 . . ?
C16 C15 H15A 109.0 . . ?
N2 C15 H15B 109.0 . . ?
C16 C15 H15B 109.0 . . ?
H15A C15 H15B 107.8 . . ?
C15 C16 C17 108.0(10) . . ?
C15 C16 H16A 110.1 . . ?
C17 C16 H16A 110.4 . . ?
C15 C16 H16B 110.1 . . ?
C17 C16 H16B 109.9 . . ?
H16A C16 H16B 108.4 . . ?
C16 C17 C18 109.1(12) . . ?
C16 C17 H17A 110.1 . . ?
C18 C17 H17A 109.9 . . ?
C16 C17 H17B 109.7 . . ?
C18 C17 H17B 109.8 . . ?
H17A C17 H17B 108.2 . . ?
C17 C18 H18A 109.3 . . ?
C17 C18 H18B 109.6 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N2 C19 C20 113.7(12) . . ?
N2 C19 H19A 108.9 . . ?
C20 C19 H19A 109.1 . . ?
N2 C19 H19B 108.8 . . ?
C20 C19 H19B 108.5 . . ?
H19A C19 H19B 107.7 . . ?
C21 C20 C19 170(4) . . ?
C21 C20 H20A 93.8 . . ?
C19 C20 H20A 93.0 . . ?
C21 C20 H20B 92.3 . . ?
C19 C20 H20B 93.5 . . ?
H20A C20 H20B 103.0 . . ?
C20 C21 C22 169(4) . . ?
C20 C21 H21A 92.9 . . ?
C22 C21 H21A 93.3 . . ?
C20 C21 H21B 93.9 . . ?
C22 C21 H21B 94.1 . . ?
H21A C21 H21B 103.1 . . ?
C21 C22 H22A 110.1 . . ?
C21 C22 H22B 109.1 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.2 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N3 C32 C33 120.5(10) . . ?
N3 C32 C2 116.6(7) . . ?
C33 C32 C2 122.5(7) . . ?
C32 C33 C34 121.7(10) . . ?
C32 C33 H33 119.2 . . ?
C34 C33 H33 119.1 . . ?
C35 C34 C33 116.8(10) . . ?
C35 C34 C37 119.4(10) . . ?
C33 C34 C37 123.5(10) . . ?
C34 C35 C36 118.8(11) . . ?
C34 C35 H35 120.6 . . ?
C36 C35 H35 120.6 . . ?
N3 C36 C35 121.9(10) . . ?
N3 C36 H36 119.0 . . ?
C35 C36 H36 119.1 . . ?
C38 C37 C34 128.7(10) . . ?
C38 C37 H37 115.6 . . ?
C34 C37 H37 115.7 . . ?
C37 C38 C39 129.2(10) . . ?
C37 C38 H38 115.3 . . ?
C39 C38 H38 115.5 . . ?
C40 C39 C44 112.8(10) . . ?
C40 C39 C38 123.0(9) . . ?
C44 C39 C38 124.2(9) . . ?
C41 C40 C39 125.6(11) . . ?
C41 C40 H40 117.3 . . ?
C39 C40 H40 117.1 . . ?
C40 C41 C42 120.4(10) . . ?
C40 C41 H41 119.8 . . ?
C42 C41 H41 119.8 . . ?
C41 C42 N4 123.8(10) . . ?
C41 C42 C43 118.0(9) . . ?
N4 C42 C43 118.2(9) . . ?
C44 C43 C42 119.9(9) . . ?
C44 C43 H43 120.1 . . ?
C42 C43 H43 120.1 . . ?
C43 C44 C39 123.1(10) . . ?
C43 C44 H44 118.5 . . ?
C39 C44 H44 118.4 . . ?
N4 C45 C46 118.9(15) . . ?
N4 C45 H45A 107.5 . . ?
C46 C45 H45A 108.3 . . ?
N4 C45 H45B 107.5 . . ?
C46 C45 H45B 107.0 . . ?
H45A C45 H45B 107.0 . . ?
C47 C46 C45 141(3) . . ?
C47 C46 H46A 101.5 . . ?
C45 C46 H46A 102.1 . . ?
C47 C46 H46B 102.0 . . ?
C45 C46 H46B 101.1 . . ?
H46A C46 H46B 104.7 . . ?
C46 C47 C48 138(3) . . ?
C46 C47 H47A 102.7 . . ?
C48 C47 H47A 103.2 . . ?
C46 C47 H47B 102.3 . . ?
C48 C47 H47B 102.2 . . ?
H47A C47 H47B 105.0 . . ?
C47 C48 H48A 109.3 . . ?
C47 C48 H48B 110.1 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.0 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
N4 C49 C50 114.2(11) . . ?
N4 C49 H49A 108.7 . . ?
C50 C49 H49A 108.6 . . ?
N4 C49 H49B 108.7 . . ?
C50 C49 H49B 108.8 . . ?
H49A C49 H49B 107.6 . . ?
C51 C50 C49 115.2(11) . . ?
C51 C50 H50A 108.3 . . ?
C49 C50 H50A 108.6 . . ?
C51 C50 H50B 108.4 . . ?
C49 C50 H50B 108.5 . . ?
H50A C50 H50B 107.5 . . ?
C52 C51 C50 116.4(11) . . ?
C52 C51 H51A 108.3 . . ?
C50 C51 H51A 108.1 . . ?
C52 C51 H51B 108.1 . . ?
C50 C51 H51B 108.2 . . ?
H51A C51 H51B 107.4 . . ?
C51 C52 H52A 109.6 . . ?
C51 C52 H52B 109.3 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
N51 C62 C63 124.5(9) . . ?
N51 C62 C92 115.3(7) . . ?
C63 C62 C92 120.3(7) . . ?
C62 C63 C64 118.3(9) . . ?
C62 C63 H63 120.8 . . ?
C64 C63 H63 120.9 . . ?
C65 C64 C63 117.0(9) . . ?
C65 C64 C67 121.9(9) . . ?
C63 C64 C67 120.9(9) . . ?
C64 C65 C66 120.8(10) . . ?
C64 C65 H65 119.7 . . ?
C66 C65 H65 119.6 . . ?
N51 C66 C65 123.2(10) . . ?
N51 C66 H66 118.5 . . ?
C65 C66 H66 118.3 . . ?
C68 C67 C64 125.4(10) . . ?
C68 C67 H67 117.3 . . ?
C64 C67 H67 117.3 . . ?
C67 C68 C69 129.7(10) . . ?
C67 C68 H68 115.1 . . ?
C69 C68 H68 115.2 . . ?
C70 C69 C74 114.8(9) . . ?
C70 C69 C68 122.3(10) . . ?
C74 C69 C68 122.9(9) . . ?
C69 C70 C71 124.0(10) . . ?
C69 C70 H70 118.0 . . ?
C71 C70 H70 118.0 . . ?
C70 C71 C72 121.7(10) . . ?
C70 C71 H71 119.1 . . ?
C72 C71 H71 119.2 . . ?
C73 C72 N52 123.9(10) . . ?
C73 C72 C71 114.5(10) . . ?
N52 C72 C71 121.5(10) . . ?
C74 C73 C72 122.1(11) . . ?
C74 C73 H73 118.9 . . ?
C72 C73 H73 118.9 . . ?
C73 C74 C69 122.6(9) . . ?
C73 C74 H74 118.7 . . ?
C69 C74 H74 118.7 . . ?
N52 C75 C76 111.0(10) . . ?
N52 C75 H75A 109.1 . . ?
C76 C75 H75A 109.2 . . ?
N52 C75 H75B 109.8 . . ?
C76 C75 H75B 109.6 . . ?
H75A C75 H75B 108.0 . . ?
C77 C76 C75 107.4(11) . . ?
C77 C76 H76A 110.5 . . ?
C75 C76 H76A 110.4 . . ?
C77 C76 H76B 110.0 . . ?
C75 C76 H76B 110.1 . . ?
H76A C76 H76B 108.5 . . ?
C76 C77 C78 106.2(12) . . ?
C76 C77 H77A 110.2 . . ?
C78 C77 H77A 110.5 . . ?
C76 C77 H77B 110.7 . . ?
C78 C77 H77B 110.5 . . ?
H77A C77 H77B 108.7 . . ?
C77 C78 H78A 109.4 . . ?
C77 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C77 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
N52 C79 C80 105.9(12) . . ?
N52 C79 H79A 110.5 . . ?
C80 C79 H79A 110.6 . . ?
N52 C79 H79B 110.7 . . ?
C80 C79 H79B 110.5 . . ?
H79A C79 H79B 108.7 . . ?
C81 C80 C79 131.8(16) . . ?
C81 C80 H80A 104.2 . . ?
C79 C80 H80A 104.3 . . ?
C81 C80 H80B 104.5 . . ?
C79 C80 H80B 104.3 . . ?
H80A C80 H80B 105.6 . . ?
C80 C81 C82 129.8(18) . . ?
C80 C81 H81A 104.9 . . ?
C82 C81 H81A 104.9 . . ?
C80 C81 H81B 104.7 . . ?
C82 C81 H81B 104.8 . . ?
H81A C81 H81B 105.8 . . ?
C81 C82 H82A 109.3 . . ?
C81 C82 H82B 109.6 . . ?
H82A C82 H82B 109.5 . . ?
C81 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
N53 C92 C93 121.5(10) . . ?
N53 C92 C62 117.3(7) . . ?
C93 C92 C62 121.2(7) . . ?
C94 C93 C92 123.0(9) . . ?
C94 C93 H93 118.4 . . ?
C92 C93 H93 118.6 . . ?
C93 C94 C95 115.2(9) . . ?
C93 C94 C97 125.3(10) . . ?
C95 C94 C97 119.0(10) . . ?
C96 C95 C94 117.7(11) . . ?
C96 C95 H95 121.2 . . ?
C94 C95 H95 121.1 . . ?
N53 C96 C95 126.6(11) . . ?
N53 C96 H96 116.6 . . ?
C95 C96 H96 116.8 . . ?
C98 C97 C94 125.5(10) . . ?
C98 C97 H97 117.3 . . ?
C94 C97 H97 117.3 . . ?
C97 C98 C99 127.8(10) . . ?
C97 C98 H98 116.2 . . ?
C99 C98 H98 116.0 . . ?
C100 C99 C104 116.1(10) . . ?
C100 C99 C98 124.5(10) . . ?
C104 C99 C98 119.4(10) . . ?
C101 C100 C99 122.1(10) . . ?
C101 C100 H100 119.0 . . ?
C99 C100 H100 119.0 . . ?
C100 C101 C102 120.8(9) . . ?
C100 C101 H101 119.6 . . ?
C102 C101 H101 119.6 . . ?
C103 C102 N54 120.0(10) . . ?
C103 C102 C101 119.2(9) . . ?
N54 C102 C101 120.8(10) . . ?
C104 C103 C102 119.2(11) . . ?
C104 C103 H103 120.5 . . ?
C102 C103 H103 120.3 . . ?
C103 C104 C99 122.6(11) . . ?
C103 C104 H104 118.7 . . ?
C99 C104 H104 118.7 . . ?
C106 C105 N54 132.3(13) . . ?
C106 C105 H105 104.2 . . ?
N54 C105 H105 104.2 . . ?
C106 C105 H106 104.1 . . ?
N54 C105 H106 104.1 . . ?
H105 C105 H106 105.5 . . ?
C105 C106 C107 101.3(14) . . ?
C105 C106 H107 111.5 . . ?
C107 C106 H107 111.5 . . ?
C105 C106 H108 111.5 . . ?
C107 C106 H108 111.5 . . ?
H107 C106 H108 109.3 . . ?
C106 C107 C108 99.0(14) . . ?
C106 C107 H109 112.0 . . ?
C108 C107 H109 112.1 . . ?
C106 C107 H110 112.0 . . ?
C108 C107 H110 111.9 . . ?
H109 C107 H110 109.6 . . ?
C107 C108 H111 109.4 . . ?
C107 C108 H112 109.6 . . ?
H111 C108 H112 109.5 . . ?
C107 C108 H113 109.4 . . ?
H111 C108 H113 109.5 . . ?
H112 C108 H113 109.5 . . ?
N54 C109 C110 112.0(11) . . ?
N54 C109 H114 108.8 . . ?
C110 C109 H114 109.0 . . ?
N54 C109 H115 109.5 . . ?
C110 C109 H115 109.5 . . ?
H114 C109 H115 108.0 . . ?
C111 C110 C109 122.5(15) . . ?
C111 C110 H116 107.1 . . ?
C109 C110 H116 106.9 . . ?
C111 C110 H117 106.4 . . ?
C109 C110 H117 106.5 . . ?
H116 C110 H117 106.6 . . ?
C110 C111 C112 132.6(17) . . ?
C110 C111 H118 103.8 . . ?
C112 C111 H118 104.0 . . ?
C110 C111 H119 104.4 . . ?
C112 C111 H119 104.1 . . ?
H118 C111 H119 105.5 . . ?
C111 C112 H120 109.6 . . ?
C111 C112 H121 109.4 . . ?
H120 C112 H121 109.5 . . ?
C111 C112 H122 109.4 . . ?
H120 C112 H122 109.5 . . ?
H121 C112 H122 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C6 1.295(14) . ?
N1 C2 1.366(13) . ?
N2 C12 1.376(12) . ?
N2 C19 1.459(14) . ?
N2 C15 1.468(14) . ?
N3 C32 1.311(12) . ?
N3 C36 1.383(15) . ?
N4 C42 1.390(12) . ?
N4 C45 1.426(14) . ?
N4 C49 1.482(14) . ?
N51 C66 1.315(14) . ?
N51 C62 1.349(12) . ?
N52 C75 1.381(15) . ?
N52 C72 1.380(12) . ?
N52 C79 1.461(15) . ?
N53 C92 1.324(12) . ?
N53 C96 1.353(14) . ?
N54 C102 1.379(13) . ?
N54 C105 1.438(15) . ?
N54 C109 1.531(16) . ?
C2 C3 1.406(13) . ?
C2 C32 1.488(8) . ?
C3 C4 1.384(15) . ?
C3 H3 0.9300 . ?
C4 C5 1.414(14) . ?
C4 C7 1.461(14) . ?
C5 C6 1.355(14) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C8 1.312(14) . ?
C7 H7 0.9300 . ?
C8 C9 1.478(14) . ?
C8 H8 0.9300 . ?
C9 C10 1.376(16) . ?
C9 C14 1.393(14) . ?
C10 C11 1.404(15) . ?
C10 H10 0.9300 . ?
C11 C12 1.389(15) . ?
C11 H11 0.9300 . ?
C12 C13 1.431(14) . ?
C13 C14 1.385(13) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 C16 1.534(15) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C17 1.520(16) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C18 1.537(18) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 C20 1.575(16) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 C21 0.833(19) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 C22 1.38(2) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C32 C33 1.369(14) . ?
C33 C34 1.407(15) . ?
C33 H33 0.9300 . ?
C34 C35 1.389(14) . ?
C34 C37 1.472(15) . ?
C35 C36 1.382(15) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C37 C38 1.306(14) . ?
C37 H37 0.9300 . ?
C38 C39 1.454(15) . ?
C38 H38 0.9300 . ?
C39 C40 1.393(15) . ?
C39 C44 1.416(15) . ?
C40 C41 1.350(14) . ?
C40 H40 0.9300 . ?
C41 C42 1.358(14) . ?
C41 H41 0.9300 . ?
C42 C43 1.415(13) . ?
C43 C44 1.369(13) . ?
C43 H43 0.9300 . ?
C44 H44 0.9300 . ?
C45 C46 1.42(2) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C46 C47 1.01(3) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C47 C48 1.652(18) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C49 C50 1.486(17) . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C50 C51 1.509(17) . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C51 C52 1.446(17) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C62 C63 1.376(12) . ?
C62 C92 1.494(8) . ?
C63 C64 1.388(13) . ?
C63 H63 0.9300 . ?
C64 C65 1.365(14) . ?
C64 C67 1.449(13) . ?
C65 C66 1.380(14) . ?
C65 H65 0.9300 . ?
C66 H66 0.9300 . ?
C67 C68 1.354(14) . ?
C67 H67 0.9300 . ?
C68 C69 1.418(13) . ?
C68 H68 0.9300 . ?
C69 C70 1.349(14) . ?
C69 C74 1.417(14) . ?
C70 C71 1.383(15) . ?
C70 H70 0.9300 . ?
C71 C72 1.424(15) . ?
C71 H71 0.9300 . ?
C72 C73 1.393(14) . ?
C73 C74 1.382(14) . ?
C73 H73 0.9300 . ?
C74 H74 0.9300 . ?
C75 C76 1.560(19) . ?
C75 H75A 0.9700 . ?
C75 H75B 0.9700 . ?
C76 C77 1.478(19) . ?
C76 H76A 0.9700 . ?
C76 H76B 0.9700 . ?
C77 C78 1.73(2) . ?
C77 H77A 0.9700 . ?
C77 H77B 0.9700 . ?
C78 H78A 0.9600 . ?
C78 H78B 0.9600 . ?
C78 H78C 0.9600 . ?
C79 C80 1.556(19) . ?
C79 H79A 0.9700 . ?
C79 H79B 0.9700 . ?
C80 C81 1.096(17) . ?
C80 H80A 0.9700 . ?
C80 H80B 0.9700 . ?
C81 C82 1.533(17) . ?
C81 H81A 0.9700 . ?
C81 H81B 0.9700 . ?
C82 H82A 0.9600 . ?
C82 H82B 0.9600 . ?
C82 H82C 0.9600 . ?
C92 C93 1.385(13) . ?
C93 C94 1.389(14) . ?
C93 H93 0.9300 . ?
C94 C95 1.408(14) . ?
C94 C97 1.472(14) . ?
C95 C96 1.368(15) . ?
C95 H95 0.9300 . ?
C96 H96 0.9300 . ?
C97 C98 1.307(14) . ?
C97 H97 0.9300 . ?
C98 C99 1.477(14) . ?
C98 H98 0.9300 . ?
C99 C100 1.368(14) . ?
C99 C104 1.419(16) . ?
C100 C101 1.369(13) . ?
C100 H100 0.9300 . ?
C101 C102 1.391(14) . ?
C101 H101 0.9300 . ?
C102 C103 1.371(15) . ?
C103 C104 1.373(15) . ?
C103 H103 0.9300 . ?
C104 H104 0.9300 . ?
C105 C106 1.44(2) . ?
C105 H105 0.9700 . ?
C105 H106 0.9700 . ?
C106 C107 1.41(2) . ?
C106 H107 0.9700 . ?
C106 H108 0.9700 . ?
C107 C108 1.577(16) . ?
C107 H109 0.9700 . ?
C107 H110 0.9700 . ?
C108 H111 0.9600 . ?
C108 H112 0.9600 . ?
C108 H113 0.9600 . ?
C109 C110 1.536(17) . ?
C109 H114 0.9700 . ?
C109 H115 0.9700 . ?
C110 C111 1.263(19) . ?
C110 H116 0.9700 . ?
C110 H117 0.9700 . ?
C111 C112 1.334(17) . ?
C111 H118 0.9700 . ?
C111 H119 0.9700 . ?
C112 H120 0.9600 . ?
C112 H121 0.9600 . ?
C112 H122 0.9600 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 N1 C2 C3 -5.6(15) . . . . ?
C6 N1 C2 C32 179.3(8) . . . . ?
N1 C2 C3 C4 5.2(15) . . . . ?
C32 C2 C3 C4 -179.9(8) . . . . ?
C2 C3 C4 C5 -5.2(14) . . . . ?
C2 C3 C4 C7 -180.0(9) . . . . ?
C3 C4 C5 C6 6.4(15) . . . . ?
C7 C4 C5 C6 -178.5(10) . . . . ?
C2 N1 C6 C5 7.0(17) . . . . ?
C4 C5 C6 N1 -7.9(18) . . . . ?
C3 C4 C7 C8 -16.8(16) . . . . ?
C5 C4 C7 C8 168.6(10) . . . . ?
C4 C7 C8 C9 179.9(10) . . . . ?
C7 C8 C9 C10 1.9(17) . . . . ?
C7 C8 C9 C14 -178.9(10) . . . . ?
C14 C9 C10 C11 3.1(16) . . . . ?
C8 C9 C10 C11 -177.6(10) . . . . ?
C9 C10 C11 C12 -2.1(17) . . . . ?
C19 N2 C12 C11 176.8(11) . . . . ?
C15 N2 C12 C11 -3.1(16) . . . . ?
C19 N2 C12 C13 -4.9(16) . . . . ?
C15 N2 C12 C13 175.1(10) . . . . ?
C10 C11 C12 N2 177.0(10) . . . . ?
C10 C11 C12 C13 -1.4(16) . . . . ?
N2 C12 C13 C14 -174.6(10) . . . . ?
C11 C12 C13 C14 3.8(15) . . . . ?
C12 C13 C14 C9 -2.9(17) . . . . ?
C10 C9 C14 C13 -0.7(16) . . . . ?
C8 C9 C14 C13 -180.0(10) . . . . ?
C12 N2 C15 C16 81.3(12) . . . . ?
C19 N2 C15 C16 -98.6(12) . . . . ?
N2 C15 C16 C17 -171.8(10) . . . . ?
C15 C16 C17 C18 -176.9(10) . . . . ?
C12 N2 C19 C20 90.8(17) . . . . ?
C15 N2 C19 C20 -89.3(15) . . . . ?
N2 C19 C20 C21 164(22) . . . . ?
C19 C20 C21 C22 -156(14) . . . . ?
C36 N3 C32 C33 -8.6(16) . . . . ?
C36 N3 C32 C2 178.1(8) . . . . ?
N1 C2 C32 N3 174.7(12) . . . . ?
C3 C2 C32 N3 -0.6(10) . . . . ?
N1 C2 C32 C33 1.6(10) . . . . ?
C3 C2 C32 C33 -173.8(12) . . . . ?
N3 C32 C33 C34 10.7(16) . . . . ?
C2 C32 C33 C34 -176.4(8) . . . . ?
C32 C33 C34 C35 -9.3(16) . . . . ?
C32 C33 C34 C37 177.5(10) . . . . ?
C33 C34 C35 C36 6.3(15) . . . . ?
C37 C34 C35 C36 179.8(10) . . . . ?
C32 N3 C36 C35 5.8(17) . . . . ?
C34 C35 C36 N3 -4.7(17) . . . . ?
C35 C34 C37 C38 -165.7(12) . . . . ?
C33 C34 C37 C38 7.3(19) . . . . ?
C34 C37 C38 C39 -176.9(11) . . . . ?
C37 C38 C39 C40 -177.5(12) . . . . ?
C37 C38 C39 C44 4.2(19) . . . . ?
C44 C39 C40 C41 2.6(17) . . . . ?
C38 C39 C40 C41 -175.9(11) . . . . ?
C39 C40 C41 C42 -4.1(18) . . . . ?
C40 C41 C42 N4 -179.8(10) . . . . ?
C40 C41 C42 C43 0.5(17) . . . . ?
C45 N4 C42 C41 4.1(17) . . . . ?
C49 N4 C42 C41 -173.0(12) . . . . ?
C45 N4 C42 C43 -176.2(11) . . . . ?
C49 N4 C42 C43 6.7(15) . . . . ?
C41 C42 C43 C44 4.3(17) . . . . ?
N4 C42 C43 C44 -175.5(10) . . . . ?
C42 C43 C44 C39 -5.8(17) . . . . ?
C40 C39 C44 C43 2.4(16) . . . . ?
C38 C39 C44 C43 -179.1(11) . . . . ?
C42 N4 C45 C46 -96(2) . . . . ?
C49 N4 C45 C46 82(2) . . . . ?
N4 C45 C46 C47 17(8) . . . . ?
C45 C46 C47 C48 171(3) . . . . ?
C42 N4 C49 C50 -88.1(13) . . . . ?
C45 N4 C49 C50 94.6(13) . . . . ?
N4 C49 C50 C51 169.6(10) . . . . ?
C49 C50 C51 C52 -178.8(11) . . . . ?
C66 N51 C62 C63 -1.6(15) . . . . ?
C66 N51 C62 C92 178.1(8) . . . . ?
N51 C62 C63 C64 -1.9(14) . . . . ?
C92 C62 C63 C64 178.3(8) . . . . ?
C62 C63 C64 C65 5.5(14) . . . . ?
C62 C63 C64 C67 -179.6(9) . . . . ?
C63 C64 C65 C66 -5.9(16) . . . . ?
C67 C64 C65 C66 179.4(10) . . . . ?
C62 N51 C66 C65 1.4(17) . . . . ?
C64 C65 C66 N51 2.4(18) . . . . ?
C65 C64 C67 C68 -156.0(11) . . . . ?
C63 C64 C67 C68 29.4(16) . . . . ?
C64 C67 C68 C69 178.3(10) . . . . ?
C67 C68 C69 C70 -171.0(12) . . . . ?
C67 C68 C69 C74 9.2(17) . . . . ?
C74 C69 C70 C71 -6.5(16) . . . . ?
C68 C69 C70 C71 173.7(10) . . . . ?
C69 C70 C71 C72 3.6(17) . . . . ?
C75 N52 C72 C73 -0.1(17) . . . . ?
C79 N52 C72 C73 -169.7(12) . . . . ?
C75 N52 C72 C71 -177.2(11) . . . . ?
C79 N52 C72 C71 13.2(16) . . . . ?
C70 C71 C72 C73 1.8(16) . . . . ?
C70 C71 C72 N52 179.1(10) . . . . ?
N52 C72 C73 C74 179.0(10) . . . . ?
C71 C72 C73 C74 -3.7(15) . . . . ?
C72 C73 C74 C69 0.7(17) . . . . ?
C70 C69 C74 C73 4.4(16) . . . . ?
C68 C69 C74 C73 -175.8(9) . . . . ?
C72 N52 C75 C76 -79.1(14) . . . . ?
C79 N52 C75 C76 91.3(13) . . . . ?
N52 C75 C76 C77 174.8(11) . . . . ?
C75 C76 C77 C78 -177.1(11) . . . . ?
C75 N52 C79 C80 95.2(14) . . . . ?
C72 N52 C79 C80 -94.5(13) . . . . ?
N52 C79 C80 C81 153(3) . . . . ?
C79 C80 C81 C82 175.3(19) . . . . ?
C96 N53 C92 C93 -1.0(15) . . . . ?
C96 N53 C92 C62 178.4(8) . . . . ?
N51 C62 C92 N53 179.5(12) . . . . ?
C63 C62 C92 N53 -0.7(9) . . . . ?
N51 C62 C92 C93 -1.2(10) . . . . ?
C63 C62 C92 C93 178.6(12) . . . . ?
N53 C92 C93 C94 -2.6(16) . . . . ?
C62 C92 C93 C94 178.1(8) . . . . ?
C92 C93 C94 C95 4.9(15) . . . . ?
C92 C93 C94 C97 177.3(10) . . . . ?
C93 C94 C95 C96 -3.8(15) . . . . ?
C97 C94 C95 C96 -176.6(10) . . . . ?
C92 N53 C96 C95 2.0(18) . . . . ?
C94 C95 C96 N53 0.5(19) . . . . ?
C93 C94 C97 C98 -18.4(17) . . . . ?
C95 C94 C97 C98 153.6(12) . . . . ?
C94 C97 C98 C99 -179.5(10) . . . . ?
C97 C98 C99 C100 -15.9(17) . . . . ?
C97 C98 C99 C104 165.1(12) . . . . ?
C104 C99 C100 C101 -0.9(15) . . . . ?
C98 C99 C100 C101 -179.8(9) . . . . ?
C99 C100 C101 C102 -1.9(16) . . . . ?
C105 N54 C102 C103 -10.3(17) . . . . ?
C109 N54 C102 C103 177.9(11) . . . . ?
C105 N54 C102 C101 170.1(12) . . . . ?
C109 N54 C102 C101 -1.7(16) . . . . ?
C100 C101 C102 C103 4.1(17) . . . . ?
C100 C101 C102 N54 -176.2(9) . . . . ?
N54 C102 C103 C104 176.8(10) . . . . ?
C101 C102 C103 C104 -3.6(18) . . . . ?
C102 C103 C104 C99 0.8(19) . . . . ?
C100 C99 C104 C103 1.4(17) . . . . ?
C98 C99 C104 C103 -179.6(10) . . . . ?
C102 N54 C105 C106 111.5(17) . . . . ?
C109 N54 C105 C106 -76(2) . . . . ?
N54 C105 C106 C107 -64(2) . . . . ?
C105 C106 C107 C108 -176.9(14) . . . . ?
C102 N54 C109 C110 85.5(13) . . . . ?
C105 N54 C109 C110 -86.9(13) . . . . ?
N54 C109 C110 C111 -167.9(16) . . . . ?
C109 C110 C111 C112 179.6(18) . . . . ?
