#------------------------------------------------------------------------------
#$Date: 2016-03-21 19:17:11 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178843 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/97/4109712.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_4109712
loop_
_publ_author_name
'Pierre-Luc T. Boudreault'
'Salem Wakim'
'Nicolas Blouin'
'Michel Simard'
'Christian Tessier'
'Ye Tao'
'Mario Leclerc'
_publ_contact_author_address
;      
      Canada Research Chair on Electroactive and Photoactive Polymers
      Département de Chimie
      Université Laval
      Québec, Canada
      G1K 7P4
;
_publ_contact_author_email       mario.leclerc@chm.ulaval.ca
_publ_contact_author_fax         '418 656-7916'
_publ_contact_author_name        'Dr. Mario Leclerc'
_publ_contact_author_phone       '418 656-5140'
_publ_section_title
;
 Synthesis, Characterization, and Application of Indolo[3,2-b]carbazole
 Semiconductors
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9125
_journal_page_last               9136
_journal_paper_doi               10.1021/ja071923y
_journal_volume                  129
_journal_year                    2007
_chemical_compound_source        'Synthesized by the authors. See text'
_chemical_formula_moiety         'C46 H52 N2'
_chemical_formula_sum            'C46 H52 N2'
_chemical_formula_weight         632.90
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_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                108.129(2)
_cell_angle_beta                 103.6370(10)
_cell_angle_gamma                90.2190(10)
_cell_formula_units_Z            4
_cell_length_a                   10.3511(2)
_cell_length_b                   17.6271(3)
_cell_length_c                   21.9274(4)
_cell_measurement_reflns_used    16369
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      68.08
_cell_measurement_theta_min      2.65
_cell_volume                     3682.15(13)
_computing_cell_refinement       'SMART (Bruker, 2001b)'
_computing_data_collection       'SMART (Bruker, 2001b)'
_computing_data_reduction        'SAINT (Bruker, 2003)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  'UdMX (local program)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 5.5
_diffrn_measured_fraction_theta_full 0.957
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_device_type  'Bruker Smart 6000'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  'Montel 200 optics'
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.030
_diffrn_reflns_av_sigmaI/netI    0.0231
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            47360
_diffrn_reflns_theta_full        68.25
_diffrn_reflns_theta_max         68.25
_diffrn_reflns_theta_min         2.19
_diffrn_standards_decay_%        -0.57
_diffrn_standards_number         145
_exptl_absorpt_coefficient_mu    0.491
_exptl_absorpt_correction_T_max  0.9700
_exptl_absorpt_correction_T_min  0.8000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Sheldrick,1996)'
_exptl_crystal_colour            'orange - yellow'
_exptl_crystal_density_diffrn    1.142
_exptl_crystal_description       plate
_exptl_crystal_F_000             1368
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.435
_refine_diff_density_min         -0.307
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       0.00157(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     980
_refine_ls_number_reflns         12934
_refine_ls_number_restraints     1769
_refine_ls_restrained_S_all      0.977
_refine_ls_R_factor_all          0.0872
_refine_ls_R_factor_gt           0.0736
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1198P)²+1.7268P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2188
_refine_ls_wR_factor_ref         0.2284
_reflns_number_gt                9414
_reflns_number_total             12934
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ja071923ysi20070524_092344_6.cif
_cod_data_source_block           3POIND
_cod_original_cell_volume        3682.14(12)
_cod_database_code               4109712
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-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
N11 N 0.35312(18) 0.38532(11) 0.05370(9) 0.0476(4) Uani 1 1 d U . .
N21 N 0.14143(18) 0.61679(11) -0.05156(9) 0.0476(4) Uani 1 1 d DU . .
N31 N 0.19299(17) 0.38082(10) 0.55320(8) 0.0445(4) Uani 1 1 d U . .
N41 N 0.30045(18) 0.61387(11) 0.44921(9) 0.0489(4) Uani 1 1 d DU . .
C11 C 0.3349(2) 0.45214(13) -0.03290(10) 0.0471(5) Uani 1 1 d U A .
H11 H 0.3940 0.4201 -0.0551 0.056 Uiso 1 1 calc R . .
C12 C 0.3058(2) 0.44085(12) 0.02207(10) 0.0446(5) Uani 1 1 d U . .
C13 C 0.2171(2) 0.48755(12) 0.05610(10) 0.0436(5) Uani 1 1 d U A .
C14 C 0.2111(2) 0.45768(12) 0.10987(10) 0.0434(5) Uani 1 1 d U . .
C15 C 0.1414(2) 0.47602(13) 0.15946(11) 0.0476(5) Uani 1 1 d U . .
H15 H 0.0849 0.5187 0.1635 0.057 Uiso 1 1 calc R . .
C16 C 0.1547(2) 0.43246(13) 0.20212(11) 0.0483(5) Uani 1 1 d U . .
H16 H 0.1073 0.4457 0.2357 0.058 Uiso 1 1 calc R . .
C17 C 0.2374(2) 0.36794(13) 0.19746(10) 0.0451(5) Uani 1 1 d U . .
C18 C 0.3082(2) 0.34966(13) 0.14870(10) 0.0458(5) Uani 1 1 d U . .
H18 H 0.3650 0.3071 0.1449 0.055 Uiso 1 1 calc R . .
C19 C 0.2952(2) 0.39408(12) 0.10579(10) 0.0443(5) Uani 1 1 d U . .
C110 C 0.2466(2) 0.31987(13) 0.24272(11) 0.0467(5) Uani 1 1 d U . .
C111 C 0.2421(2) 0.35368(14) 0.30872(11) 0.0522(5) Uani 1 1 d U . .
H111 H 0.2311 0.4092 0.3252 0.063 Uiso 1 1 calc R . .
C112 C 0.2533(2) 0.30823(15) 0.35054(12) 0.0586(6) Uani 1 1 d U . .
H112 H 0.2518 0.3329 0.3955 0.070 Uiso 1 1 calc R . .
C113 C 0.2668(3) 0.22709(16) 0.32739(13) 0.0641(6) Uani 1 1 d U . .
H113 H 0.2739 0.1957 0.3561 0.077 Uiso 1 1 calc R . .
C114 C 0.2698(3) 0.19225(16) 0.26222(13) 0.0665(7) Uani 1 1 d U . .
H114 H 0.2782 0.1364 0.2459 0.080 Uiso 1 1 calc R . .
C115 C 0.2607(3) 0.23728(14) 0.22069(12) 0.0578(6) Uani 1 1 d U . .
H115 H 0.2640 0.2121 0.1760 0.069 Uiso 1 1 calc R . .
C116 C 0.4431(2) 0.32497(13) 0.03337(11) 0.0477(5) Uani 1 1 d DU . .
H11A H 0.5007 0.3165 0.0733 0.057 Uiso 1 1 calc R . .
H11B H 0.5016 0.3450 0.0109 0.057 Uiso 1 1 calc R . .
C117 C 0.3717(3) 0.24560(15) -0.01271(12) 0.0612(6) Uani 1 1 d DU . .
H11C H 0.3239 0.2523 -0.0553 0.073 Uiso 1 1 calc R . .
H11D H 0.3046 0.2287 0.0071 0.073 Uiso 1 1 calc R . .
C118 C 0.4679(3) 0.18022(17) -0.02599(14) 0.0781(8) Uani 1 1 d DU . .
H11E H 0.4199 0.1338 -0.0636 0.094 Uiso 1 1 calc R . .
H11F H 0.5416 0.2008 -0.0398 0.094 Uiso 1 1 calc R . .
C119 C 0.5275(3) 0.15144(18) 0.03170(16) 0.0796(8) Uani 1 1 d DU . .
H11G H 0.5707 0.1984 0.0701 0.095 Uiso 1 1 calc R . .
H11H H 0.5981 0.1161 0.0201 0.095 Uiso 1 1 calc R . .
C120 C 0.4305(3) 0.10666(19) 0.05258(16) 0.0815(8) Uani 1 1 d DU . .
H12A H 0.3604 0.1420 0.0650 0.098 Uiso 1 1 calc R . .
H12B H 0.3867 0.0597 0.0143 0.098 Uiso 1 1 calc R . .
C121 C 0.4940(4) 0.0782(2) 0.10987(17) 0.0915(10) Uani 1 1 d DU . .
H12C H 0.5330 0.1255 0.1488 0.110 Uiso 1 1 calc R . .
H12D H 0.5680 0.0458 0.0985 0.110 Uiso 1 1 calc R . .
C122 C 0.4008(4) 0.0289(2) 0.1290(2) 0.1022(11) Uani 1 1 d DU . .
H12E H 0.3246 0.0602 0.1387 0.123 Uiso 1 1 calc R . .
H12F H 0.3649 -0.0198 0.0908 0.123 Uiso 1 1 calc R . .
C123 C 0.4656(6) 0.0045(3) 0.1880(2) 0.1323(17) Uani 1 1 d DU . .
H12G H 0.5453 -0.0228 0.1803 0.198 Uiso 1 1 calc R . .
H12H H 0.4027 -0.0318 0.1950 0.198 Uiso 1 1 calc R . .
H12I H 0.4910 0.0522 0.2274 0.198 Uiso 1 1 calc R . .
C21 C 0.1555(2) 0.54855(12) 0.03474(10) 0.0455(5) Uani 1 1 d U . .
H21 H 0.0958 0.5802 0.0568 0.055 Uiso 1 1 calc R A .
C22 C 0.1857(2) 0.56070(12) -0.02017(10) 0.0448(5) Uani 1 1 d U A .
C23 C 0.2737(2) 0.51261(13) -0.05431(10) 0.0457(5) Uani 1 1 d U . .
C24 C 0.2810(2) 0.54206(13) -0.10780(11) 0.0469(5) Uani 1 1 d U A .
C25 C 0.3514(2) 0.52161(14) -0.15694(11) 0.0517(5) Uani 1 1 d U . .
H25 H 0.4066 0.4783 -0.1603 0.062 Uiso 1 1 calc R A .
C26 C 0.3403(2) 0.56463(14) -0.20041(11) 0.0520(5) Uani 1 1 d U A .
H26 H 0.3888 0.5507 -0.2336 0.062 Uiso 1 1 calc R . .
C27 C 0.2587(2) 0.62879(14) -0.19689(11) 0.0504(5) Uani 1 1 d U . .
C28 C 0.1870(2) 0.64955(13) -0.14809(11) 0.0489(5) Uani 1 1 d U A .
H28 H 0.1311 0.6925 -0.1452 0.059 Uiso 1 1 calc R . .
C29 C 0.1991(2) 0.60655(13) -0.10426(11) 0.0460(5) Uani 1 1 d U A .
C210 C 0.2505(2) 0.67383(15) -0.24435(11) 0.0541(6) Uani 1 1 d U A .
C211 C 0.3616(3) 0.68702(17) -0.26662(12) 0.0646(7) Uani 1 1 d U . .
H211 H 0.4430 0.6663 -0.2513 0.078 Uiso 1 1 calc R A .
C212 C 0.3558(3) 0.7294(2) -0.31021(15) 0.0786(8) Uani 1 1 d U A .
H212 H 0.4332 0.7381 -0.3242 0.094 Uiso 1 1 calc R . .
C213 C 0.2378(3) 0.7594(2) -0.33373(16) 0.0880(10) Uani 1 1 d U . .
H213 H 0.2339 0.7895 -0.3632 0.106 Uiso 1 1 calc R A .
C214 C 0.1265(3) 0.7450(2) -0.31390(17) 0.0873(9) Uani 1 1 d U A .
H214 H 0.0444 0.7641 -0.3308 0.105 Uiso 1 1 calc R . .
C215 C 0.1324(3) 0.70294(18) -0.26944(14) 0.0691(7) Uani 1 1 d U . .
H215 H 0.0544 0.6940 -0.2560 0.083 Uiso 1 1 calc R A .
C216 C 0.0458(13) 0.6734(6) -0.0314(9) 0.041(2) Uiso 0.39 1 d PDU A 1
H21A H -0.0080 0.6517 -0.0078 0.049 Uiso 0.39 1 calc PR A 1
H21B H -0.0155 0.6794 -0.0714 0.049 Uiso 0.39 1 calc PR A 1
C217 C 0.1119(14) 0.7553(6) 0.0135(8) 0.050(2) Uiso 0.39 1 d PDU A 1
H21C H 0.1629 0.7509 0.0564 0.059 Uiso 0.39 1 calc PR A 1
H21D H 0.1752 0.7742 -0.0072 0.059 Uiso 0.39 1 calc PR A 1
C218 C 0.0099(9) 0.8148(4) 0.0254(5) 0.0519(19) Uiso 0.39 1 d PDU A 1
H21E H -0.0393 0.8028 0.0554 0.062 Uiso 0.39 1 calc PR A 1
H21F H -0.0551 0.8091 -0.0172 0.062 Uiso 0.39 1 calc PR A 1
C219 C 0.0743(7) 0.9035(4) 0.0567(4) 0.0656(17) Uiso 0.39 1 d PDU A 1
H21G H 0.1414 0.9091 0.0986 0.079 Uiso 0.39 1 calc PR A 1
H21H H 0.1203 0.9165 0.0260 0.079 Uiso 0.39 1 calc PR A 1
C220 C -0.0327(8) 0.9626(4) 0.0705(4) 0.079(2) Uiso 0.39 1 d PDU A 1
H22A H -0.0913 0.9620 0.0275 0.095 Uiso 0.39 1 calc PR A 1
H22B H -0.0884 0.9431 0.0945 0.095 Uiso 0.39 1 calc PR A 1
C221 C 0.0208(11) 1.0489(5) 0.1106(6) 0.088(3) Uiso 0.39 1 d PDU A 1
H22C H 0.0684 1.0699 0.0843 0.105 Uiso 0.39 1 calc PR A 1
H22D H 0.0872 1.0485 0.1512 0.105 Uiso 0.39 1 calc PR A 1
C222 C -0.0827(15) 1.1075(8) 0.1314(6) 0.111(3) Uiso 0.39 1 d PDU A 1
H22E H -0.0399 1.1629 0.1516 0.133 Uiso 0.39 1 calc PR A 1
H22F H -0.1551 1.1055 0.0922 0.133 Uiso 0.39 1 calc PR A 1
C223 C -0.1391(15) 1.0833(9) 0.1811(7) 0.141(4) Uiso 0.39 1 d PDU A 1
H22G H -0.2060 1.1196 0.1946 0.211 Uiso 0.39 1 calc PR A 1
H22H H -0.0670 1.0862 0.2200 0.211 Uiso 0.39 1 calc PR A 1
H22I H -0.1808 1.0283 0.1607 0.211 Uiso 0.39 1 calc PR A 1
C226 C 0.0463(16) 0.6752(8) -0.0406(8) 0.041(3) Uiso 0.28 1 d PDU A 2
H22J H -0.0176 0.6580 -0.0192 0.049 Uiso 0.28 1 calc PR A 2
H22K H -0.0046 0.6792 -0.0836 0.049 Uiso 0.28 1 calc PR A 2
C227 C 0.1149(19) 0.7566(9) 0.0032(9) 0.048(2) Uiso 0.28 1 d PDU A 2
H22L H 0.1819 0.7728 -0.0171 0.058 Uiso 0.28 1 calc PR A 2
H22M H 0.1622 0.7533 0.0470 0.058 Uiso 0.28 1 calc PR A 2
C228 C 0.0129(13) 0.8199(6) 0.0121(5) 0.051(2) Uiso 0.28 1 d PDU A 2
H22N H -0.0056 0.8398 -0.0264 0.061 Uiso 0.28 1 calc PR A 2
H22O H -0.0717 0.7947 0.0133 0.061 Uiso 0.28 1 calc PR A 2
C229 C 0.0633(10) 0.8908(6) 0.0759(5) 0.061(2) Uiso 0.28 1 d PDU A 2
H22P H 0.1406 0.9203 0.0718 0.073 Uiso 0.28 1 calc PR A 2
H22Q H 0.0946 0.8699 0.1134 0.073 Uiso 0.28 1 calc PR A 2
C230 C -0.0428(11) 0.9496(6) 0.0920(5) 0.068(2) Uiso 0.28 1 d PDU A 2
H23A H -0.0783 0.9684 0.0537 0.082 Uiso 0.28 1 calc PR A 2
H23B H -0.1177 0.9214 0.0994 0.082 Uiso 0.28 1 calc PR A 2
C231 C 0.0139(13) 1.0213(7) 0.1530(6) 0.094(3) Uiso 0.28 1 d PDU A 2
H23C H 0.0479 1.0017 0.1910 0.113 Uiso 0.28 1 calc PR A 2
H23D H 0.0908 1.0477 0.1457 0.113 Uiso 0.28 1 calc PR A 2
C232 C -0.0821(16) 1.0828(9) 0.1713(7) 0.099(3) Uiso 0.28 1 d PDU A 2
H23E H -0.1607 1.0566 0.1773 0.118 Uiso 0.28 1 calc PR A 2
H23F H -0.0387 1.1237 0.2141 0.118 Uiso 0.28 1 calc PR A 2
C233 C -0.1279(19) 1.1235(11) 0.1203(9) 0.117(5) Uiso 0.28 1 d PDU A 2
H23G H -0.1933 1.1611 0.1337 0.176 Uiso 0.28 1 calc PR A 2
H23H H -0.1690 1.0833 0.0775 0.176 Uiso 0.28 1 calc PR A 2
H23I H -0.0513 1.1528 0.1163 0.176 Uiso 0.28 1 calc PR A 2
C236 C 0.0608(19) 0.6836(10) -0.027(2) 0.045(3) Uiso 0.27 1 d PDU A 3
H23J H 0.0132 0.6690 0.0029 0.054 Uiso 0.27 1 calc PR A 3
H23K H -0.0076 0.6887 -0.0648 0.054 Uiso 0.27 1 calc PR A 3
C237 C 0.1360(19) 0.7642(9) 0.0105(13) 0.049(3) Uiso 0.27 1 d PDU A 3
H23L H 0.1870 0.7784 -0.0178 0.058 Uiso 0.27 1 calc PR A 3
H23M H 0.2009 0.7606 0.0505 0.058 Uiso 0.27 1 calc PR A 3
C238 C 0.0472(14) 0.8302(7) 0.0315(6) 0.056(2) Uiso 0.27 1 d PDU A 3
H23N H 0.1003 0.8756 0.0684 0.068 Uiso 0.27 1 calc PR A 3
H23O H -0.0240 0.8101 0.0472 0.068 Uiso 0.27 1 calc PR A 3
C239 C -0.0158(10) 0.8588(6) -0.0282(5) 0.067(2) Uiso 0.27 1 d PDU A 3
H23P H -0.0653 0.8120 -0.0649 0.081 Uiso 0.27 1 calc PR A 3
H23Q H -0.0817 0.8972 -0.0152 0.081 Uiso 0.27 1 calc PR A 3
C240 C 0.0795(11) 0.8983(7) -0.0545(5) 0.073(3) Uiso 0.27 1 d PDU A 3
H24A H 0.1406 0.8585 -0.0713 0.087 Uiso 0.27 1 calc PR A 3
H24B H 0.1343 0.9425 -0.0172 0.087 Uiso 0.27 1 calc PR A 3
C241 C 0.0136(15) 0.9321(10) -0.1099(8) 0.094(4) Uiso 0.27 1 d PDU A 3
H24C H -0.0345 0.8869 -0.1486 0.113 Uiso 0.27 1 calc PR A 3
H24D H -0.0539 0.9677 -0.0945 0.113 Uiso 0.27 1 calc PR A 3
C242 C 0.1042(15) 0.9786(10) -0.1336(8) 0.117(4) Uiso 0.27 1 d PDU A 3
H24E H 0.1479 1.0267 -0.0964 0.140 Uiso 0.27 1 calc PR A 3
H24F H 0.1748 0.9448 -0.1476 0.140 Uiso 0.27 1 calc PR A 3
C243 C 0.027(2) 1.0043(12) -0.1908(9) 0.151(7) Uiso 0.27 1 d PDU A 3
H24G H 0.0892 1.0330 -0.2054 0.227 Uiso 0.27 1 calc PR A 3
H24H H -0.0402 1.0395 -0.1765 0.227 Uiso 0.27 1 calc PR A 3
H24I H -0.0161 0.9568 -0.2277 0.227 Uiso 0.27 1 calc PR A 3
C246 C 0.067(6) 0.686(3) -0.028(8) 0.046(4) Uiso 0.06 1 d PDU A 4
H24J H -0.0003 0.6689 -0.0079 0.055 Uiso 0.06 1 calc PR A 4
H24K H 0.0168 0.6999 -0.0667 0.055 Uiso 0.06 1 calc PR A 4
C247 C 0.145(7) 0.761(3) 0.022(3) 0.050(4) Uiso 0.06 1 d PDU A 4
H24L H 0.2270 0.7701 0.0088 0.060 Uiso 0.06 1 calc PR A 4
H24M H 0.1723 0.7525 0.0658 0.060 Uiso 0.06 1 calc PR A 4
C248 C 0.069(5) 0.835(2) 0.0295(18) 0.057(3) Uiso 0.06 1 d PDU A 4
H24N H -0.0275 0.8192 0.0172 0.068 Uiso 0.06 1 calc PR A 4
H24O H 0.0869 0.8621 -0.0016 0.068 Uiso 0.06 1 calc PR A 4
C249 C 0.108(4) 0.895(2) 0.1004(18) 0.065(4) Uiso 0.06 1 d PDU A 4
H24P H 0.1254 0.8650 0.1325 0.078 Uiso 0.06 1 calc PR A 4
H24Q H 0.1914 0.9273 0.1066 0.078 Uiso 0.06 1 calc PR A 4
C250 C -0.002(4) 0.951(2) 0.114(2) 0.075(4) Uiso 0.06 1 d PDU A 4
H25A H -0.0709 0.9425 0.0721 0.090 Uiso 0.06 1 calc PR A 4
H25B H -0.0453 0.9361 0.1451 0.090 Uiso 0.06 1 calc PR A 4
C251 C 0.048(4) 1.0393(19) 0.143(3) 0.087(5) Uiso 0.06 1 d PDU A 4
H25C H 0.1068 1.0492 0.1885 0.104 Uiso 0.06 1 calc PR A 4
H25D H 0.1028 1.0522 0.1159 0.104 Uiso 0.06 1 calc PR A 4
C252 C -0.064(6) 1.095(3) 0.148(2) 0.098(4) Uiso 0.06 1 d PDU A 4
H25E H -0.1341 1.0728 0.1631 0.117 Uiso 0.06 1 calc PR A 4
H25F H -0.0296 1.1483 0.1796 0.117 Uiso 0.06 1 calc PR A 4
C253 C -0.123(5) 1.102(4) 0.079(3) 0.084(9) Uiso 0.06 1 d PDU A 4
H25G H -0.1992 1.1345 0.0809 0.126 Uiso 0.06 1 calc PR A 4
H25H H -0.1535 1.0480 0.0474 0.126 Uiso 0.06 1 calc PR A 4
H25I H -0.0552 1.1264 0.0655 0.126 Uiso 0.06 1 calc PR A 4
C31 C 0.1213(2) 0.45068(12) 0.46858(10) 0.0436(5) Uani 1 1 d U B .
H31 H 0.0393 0.4189 0.4466 0.052 Uiso 1 1 calc R . .
C32 C 0.2063(2) 0.43859(12) 0.52292(10) 0.0426(5) Uani 1 1 d U . .
C33 C 0.3285(2) 0.48630(12) 0.55738(10) 0.0435(5) Uani 1 1 d U B .
C34 C 0.3894(2) 0.45546(12) 0.61044(10) 0.0444(5) Uani 1 1 d U . .
C35 C 0.5081(2) 0.47486(13) 0.66005(11) 0.0486(5) Uani 1 1 d U . .
H35 H 0.5668 0.5191 0.6649 0.058 Uiso 1 1 calc R . .
C36 C 0.5403(2) 0.43005(13) 0.70200(11) 0.0489(5) Uani 1 1 d U . .
H36 H 0.6217 0.4437 0.7354 0.059 Uiso 1 1 calc R . .
C37 C 0.4545(2) 0.36389(13) 0.69645(10) 0.0457(5) Uani 1 1 d U . .
C38 C 0.3347(2) 0.34488(12) 0.64752(10) 0.0446(5) Uani 1 1 d U . .
H38 H 0.2751 0.3014 0.6434 0.053 Uiso 1 1 calc R . .
C39 C 0.3035(2) 0.38975(12) 0.60513(10) 0.0430(5) Uani 1 1 d U . .
C310 C 0.4919(2) 0.31576(13) 0.74146(11) 0.0471(5) Uani 1 1 d U . .
C311 C 0.5643(2) 0.34955(15) 0.80723(12) 0.0565(6) Uani 1 1 d U . .
H311 H 0.5922 0.4051 0.8237 0.068 Uiso 1 1 calc R . .
C312 C 0.5965(3) 0.30385(16) 0.84898(13) 0.0641(6) Uani 1 1 d U . .
H312 H 0.6449 0.3285 0.8937 0.077 Uiso 1 1 calc R . .
C313 C 0.5592(3) 0.22333(17) 0.82641(13) 0.0655(7) Uani 1 1 d U . .
H313 H 0.5821 0.1921 0.8551 0.079 Uiso 1 1 calc R . .
C314 C 0.4876(3) 0.18780(16) 0.76105(14) 0.0725(7) Uani 1 1 d U . .
H314 H 0.4612 0.1320 0.7450 0.087 Uiso 1 1 calc R . .
C315 C 0.4548(3) 0.23302(15) 0.71951(12) 0.0635(6) Uani 1 1 d U . .
H315 H 0.4060 0.2078 0.6750 0.076 Uiso 1 1 calc R . .
C316 C 0.0834(2) 0.31920(12) 0.53242(11) 0.0467(5) Uani 1 1 d U . .
H31A H 0.0028 0.3376 0.5084 0.056 Uiso 1 1 calc R . .
H31B H 0.0639 0.3112 0.5722 0.056 Uiso 1 1 calc R . .
C317 C 0.1138(3) 0.23975(14) 0.48791(12) 0.0624(6) Uani 1 1 d U . .
H31C H 0.1226 0.2463 0.4458 0.075 Uiso 1 1 calc R . .
H31D H 0.2003 0.2247 0.5097 0.075 Uiso 1 1 calc R . .
C318 C 0.0083(3) 0.17343(17) 0.47284(15) 0.0796(8) Uani 1 1 d U . .
H31E H 0.0233 0.1273 0.4363 0.095 Uiso 1 1 calc R . .
H31F H -0.0797 0.1918 0.4570 0.095 Uiso 1 1 calc R . .
C319 C 0.0042(4) 0.14519(19) 0.53112(18) 0.0887(9) Uani 1 1 d U . .
H31G H -0.0777 0.1089 0.5186 0.106 Uiso 1 1 calc R . .
H31H H -0.0041 0.1924 0.5685 0.106 Uiso 1 1 calc R . .
C320 C 0.1225(4) 0.1020(2) 0.55600(18) 0.0980(11) Uani 1 1 d U . .
H32A H 0.1335 0.0559 0.5185 0.118 Uiso 1 1 calc R . .
H32B H 0.2042 0.1390 0.5709 0.118 Uiso 1 1 calc R . .
C321 C 0.1109(5) 0.0718(2) 0.6122(2) 0.1076(12) Uani 1 1 d U . .
H32C H 0.1081 0.1187 0.6509 0.129 Uiso 1 1 calc R . .
H32D H 0.0245 0.0393 0.5986 0.129 Uiso 1 1 calc R . .
C322 C 0.2169(5) 0.0235(3) 0.6334(3) 0.1439(19) Uani 1 1 d U . .
H32E H 0.3041 0.0548 0.6456 0.173 Uiso 1 1 calc R . .
H32F H 0.2172 -0.0251 0.5957 0.173 Uiso 1 1 calc R . .
C323 C 0.2018(8) -0.0013(4) 0.6916(3) 0.213(4) Uani 1 1 d U . .
H32G H 0.2009 0.0465 0.7292 0.320 Uiso 1 1 calc R . .
H32H H 0.2768 -0.0318 0.7042 0.320 Uiso 1 1 calc R . .
H32I H 0.1180 -0.0348 0.6792 0.320 Uiso 1 1 calc R . .
C41 C 0.3693(2) 0.54747(13) 0.53652(11) 0.0466(5) Uani 1 1 d U . .
H41 H 0.4509 0.5795 0.5589 0.056 Uiso 1 1 calc R B .
C42 C 0.2849(2) 0.55928(12) 0.48146(10) 0.0452(5) Uani 1 1 d U B .
C43 C 0.1616(2) 0.51186(12) 0.44750(10) 0.0440(5) Uani 1 1 d U . .
C44 C 0.1018(2) 0.54111(12) 0.39374(10) 0.0446(5) Uani 1 1 d U B .
C45 C -0.0178(2) 0.52124(13) 0.34455(11) 0.0485(5) Uani 1 1 d U . .
H45 H -0.0785 0.4789 0.3416 0.058 Uiso 1 1 calc R B .
C46 C -0.0468(2) 0.56338(13) 0.30052(11) 0.0509(5) Uani 1 1 d U B .
H46 H -0.1283 0.5496 0.2672 0.061 Uiso 1 1 calc R . .
C47 C 0.0412(2) 0.62666(14) 0.30350(11) 0.0494(5) Uani 1 1 d U . .
C48 C 0.1614(2) 0.64664(13) 0.35204(11) 0.0489(5) Uani 1 1 d U B .
H48 H 0.2222 0.6887 0.3547 0.059 Uiso 1 1 calc R . .
C49 C 0.1905(2) 0.60392(13) 0.39644(11) 0.0465(5) Uani 1 1 d U B .
C410 C 0.0041(2) 0.67216(15) 0.25616(11) 0.0539(6) Uani 1 1 d U B .
C411 C -0.1287(3) 0.68518(18) 0.23337(13) 0.0703(7) Uani 1 1 d U . .
H411 H -0.1961 0.6638 0.2477 0.084 Uiso 1 1 calc R B .
C412 C -0.1636(3) 0.7286(2) 0.19026(16) 0.0868(10) Uani 1 1 d U B .
H412 H -0.2547 0.7368 0.1751 0.104 Uiso 1 1 calc R . .
C413 C -0.0673(3) 0.7604(2) 0.16888(17) 0.0918(10) Uani 1 1 d U . .
H413 H -0.0908 0.7924 0.1408 0.110 Uiso 1 1 calc R B .
C414 C 0.0628(4) 0.7449(2) 0.18884(18) 0.0973(11) Uani 1 1 d U B .
H414 H 0.1290 0.7639 0.1724 0.117 Uiso 1 1 calc R . .
C415 C 0.0993(3) 0.70199(19) 0.23249(15) 0.0775(8) Uani 1 1 d U . .
H415 H 0.1904 0.6929 0.2464 0.093 Uiso 1 1 calc R B .
C416 C 0.4094(11) 0.6788(6) 0.4721(8) 0.044(2) Uiso 0.44 1 d PDU B 1
H41A H 0.4331 0.6851 0.4327 0.052 Uiso 0.44 1 calc PR B 1
H41B H 0.4887 0.6617 0.4982 0.052 Uiso 0.44 1 calc PR B 1
C417 C 0.3797(13) 0.7586(6) 0.5131(7) 0.0491(18) Uiso 0.44 1 d PDU B 1
H41C H 0.3686 0.7546 0.5557 0.059 Uiso 0.44 1 calc PR B 1
H41D H 0.2941 0.7730 0.4898 0.059 Uiso 0.44 1 calc PR B 1
C418 C 0.4869(8) 0.8249(4) 0.5275(4) 0.0611(18) Uiso 0.44 1 d PDU B 1
H41E H 0.5750 0.8058 0.5421 0.073 Uiso 0.44 1 calc PR B 1
H41F H 0.4743 0.8712 0.5645 0.073 Uiso 0.44 1 calc PR B 1
C419 C 0.4871(7) 0.8530(4) 0.4680(3) 0.0771(16) Uiso 0.44 1 d PDU B 1
H41G H 0.5680 0.8897 0.4793 0.093 Uiso 0.44 1 calc PR B 1
H41H H 0.4932 0.8059 0.4302 0.093 Uiso 0.44 1 calc PR B 1
C420 C 0.3664(7) 0.8953(5) 0.4464(4) 0.0860(19) Uiso 0.44 1 d PDU B 1
H42A H 0.3582 0.9413 0.4847 0.103 Uiso 0.44 1 calc PR B 1
H42B H 0.2857 0.8579 0.4335 0.103 Uiso 0.44 1 calc PR B 1
C421 C 0.3700(10) 0.9257(6) 0.3891(5) 0.092(2) Uiso 0.44 1 d PDU B 1
H42C H 0.4534 0.9606 0.4014 0.110 Uiso 0.44 1 calc PR B 1
H42D H 0.3739 0.8792 0.3503 0.110 Uiso 0.44 1 calc PR B 1
C422 C 0.2545(9) 0.9715(6) 0.3687(5) 0.111(3) Uiso 0.44 1 d PDU B 1
H42E H 0.1705 0.9378 0.3584 0.133 Uiso 0.44 1 calc PR B 1
H42F H 0.2533 1.0198 0.4066 0.133 Uiso 0.44 1 calc PR B 1
C423 C 0.2584(12) 0.9969(7) 0.3097(5) 0.125(3) Uiso 0.44 1 d PDU B 1
H42G H 0.1806 1.0265 0.2995 0.187 Uiso 0.44 1 calc PR B 1
H42H H 0.2568 0.9494 0.2715 0.187 Uiso 0.44 1 calc PR B 1
H42I H 0.3402 1.0314 0.3197 0.187 Uiso 0.44 1 calc PR B 1
C426 C 0.406(2) 0.6732(13) 0.4604(16) 0.046(3) Uiso 0.19 1 d PDU B 2
H42J H 0.4159 0.6749 0.4171 0.055 Uiso 0.19 1 calc PR B 2
H42K H 0.4901 0.6573 0.4834 0.055 Uiso 0.19 1 calc PR B 2
C427 C 0.382(3) 0.7567(14) 0.5014(14) 0.052(3) Uiso 0.19 1 d PDU B 2
H42L H 0.3773 0.7562 0.5458 0.063 Uiso 0.19 1 calc PR B 2
H42M H 0.2953 0.7718 0.4798 0.063 Uiso 0.19 1 calc PR B 2
C428 C 0.493(2) 0.8192(9) 0.5089(13) 0.061(3) Uiso 0.19 1 d PDU B 2
H42N H 0.4958 0.8211 0.4646 0.073 Uiso 0.19 1 calc PR B 2
H42O H 0.5800 0.8035 0.5293 0.073 Uiso 0.19 1 calc PR B 2
C429 C 0.4689(17) 0.9031(9) 0.5524(11) 0.074(3) Uiso 0.19 1 d PDU B 2
H42P H 0.3880 0.9223 0.5294 0.089 Uiso 0.19 1 calc PR B 2
H42Q H 0.4552 0.9002 0.5948 0.089 Uiso 0.19 1 calc PR B 2
C430 C 0.5905(17) 0.9609(9) 0.5656(10) 0.082(3) Uiso 0.19 1 d PDU B 2
H43A H 0.6693 0.9421 0.5905 0.099 Uiso 0.19 1 calc PR B 2
H43B H 0.6073 0.9591 0.5226 0.099 Uiso 0.19 1 calc PR B 2
C431 C 0.5769(19) 1.0471(10) 0.6039(11) 0.095(4) Uiso 0.19 1 d PDU B 2
H43C H 0.5386 1.0469 0.6412 0.114 Uiso 0.19 1 calc PR B 2
H43D H 0.5115 1.0691 0.5744 0.114 Uiso 0.19 1 calc PR B 2
C432 C 0.703(2) 1.1039(12) 0.6319(12) 0.097(4) Uiso 0.19 1 d PDU B 2
H43E H 0.7358 1.1091 0.5945 0.117 Uiso 0.19 1 calc PR B 2
H43F H 0.6789 1.1574 0.6559 0.117 Uiso 0.19 1 calc PR B 2
C433 C 0.815(2) 1.0798(16) 0.6784(13) 0.121(6) Uiso 0.19 1 d PDU B 2
H43G H 0.8923 1.1192 0.6926 0.181 Uiso 0.19 1 calc PR B 2
H43H H 0.8401 1.0269 0.6555 0.181 Uiso 0.19 1 calc PR B 2
H43I H 0.7858 1.0777 0.7172 0.181 Uiso 0.19 1 calc PR B 2
C436 C 0.417(4) 0.6696(19) 0.468(3) 0.045(3) Uiso 0.19 1 d PDU B 3
H43J H 0.4306 0.6785 0.4273 0.054 Uiso 0.19 1 calc PR B 3
H43K H 0.4956 0.6444 0.4860 0.054 Uiso 0.19 1 calc PR B 3
C437 C 0.412(2) 0.7511(14) 0.5185(12) 0.054(3) Uiso 0.19 1 d PDU B 3
H43L H 0.4337 0.7468 0.5637 0.065 Uiso 0.19 1 calc PR B 3
H43M H 0.3208 0.7691 0.5094 0.065 Uiso 0.19 1 calc PR B 3
C438 C 0.512(3) 0.8118(10) 0.5139(14) 0.059(3) Uiso 0.19 1 d PDU B 3
H43N H 0.6040 0.7963 0.5272 0.070 Uiso 0.19 1 calc PR B 3
H43O H 0.4962 0.8115 0.4675 0.070 Uiso 0.19 1 calc PR B 3
C439 C 0.5005(18) 0.8962(9) 0.5588(11) 0.066(3) Uiso 0.19 1 d PDU B 3
H43P H 0.4248 0.9194 0.5358 0.079 Uiso 0.19 1 calc PR B 3
H43Q H 0.4798 0.8922 0.5996 0.079 Uiso 0.19 1 calc PR B 3
C440 C 0.625(2) 0.9524(10) 0.5780(11) 0.081(4) Uiso 0.19 1 d PDU B 3
H44A H 0.6441 0.9594 0.5379 0.097 Uiso 0.19 1 calc PR B 3
H44B H 0.7021 0.9295 0.6003 0.097 Uiso 0.19 1 calc PR B 3
C441 C 0.6035(17) 1.0339(10) 0.6250(10) 0.090(3) Uiso 0.19 1 d PDU B 3
H44C H 0.5353 1.0600 0.6004 0.108 Uiso 0.19 1 calc PR B 3
H44D H 0.5697 1.0253 0.6612 0.108 Uiso 0.19 1 calc PR B 3
C442 C 0.733(2) 1.0890(13) 0.6548(12) 0.101(4) Uiso 0.19 1 d PDU B 3
H44E H 0.7124 1.1440 0.6773 0.122 Uiso 0.19 1 calc PR B 3
H44F H 0.7748 1.0908 0.6191 0.122 Uiso 0.19 1 calc PR B 3
C443 C 0.829(2) 1.0580(16) 0.7047(11) 0.122(7) Uiso 0.19 1 d PDU B 3
H44G H 0.9127 1.0921 0.7221 0.183 Uiso 0.19 1 calc PR B 3
H44H H 0.8459 1.0029 0.6827 0.183 Uiso 0.19 1 calc PR B 3
H44I H 0.7886 1.0594 0.7413 0.183 Uiso 0.19 1 calc PR B 3
C446 C 0.419(3) 0.6650(14) 0.463(3) 0.043(3) Uiso 0.18 1 d PDU B 4
H44J H 0.4354 0.6691 0.4212 0.052 Uiso 0.18 1 calc PR B 4
H44K H 0.4974 0.6442 0.4862 0.052 Uiso 0.18 1 calc PR B 4
C447 C 0.392(3) 0.7463(14) 0.507(2) 0.054(3) Uiso 0.18 1 d PDU B 4
H44L H 0.3732 0.7409 0.5473 0.065 Uiso 0.18 1 calc PR B 4
H44M H 0.3128 0.7660 0.4827 0.065 Uiso 0.18 1 calc PR B 4
C448 C 0.513(2) 0.8067(9) 0.5252(10) 0.058(3) Uiso 0.18 1 d PDU B 4
H44N H 0.5237 0.8172 0.4848 0.070 Uiso 0.18 1 calc PR B 4
H44O H 0.5944 0.7826 0.5425 0.070 Uiso 0.18 1 calc PR B 4
C449 C 0.5034(18) 0.8870(9) 0.5775(8) 0.069(3) Uiso 0.18 1 d PDU B 4
H44P H 0.4212 0.9106 0.5609 0.082 Uiso 0.18 1 calc PR B 4
H44Q H 0.4963 0.8770 0.6186 0.082 Uiso 0.18 1 calc PR B 4
C450 C 0.623(2) 0.9465(10) 0.5934(9) 0.080(3) Uiso 0.18 1 d PDU B 4
H45A H 0.7057 0.9184 0.5995 0.096 Uiso 0.18 1 calc PR B 4
H45B H 0.6186 0.9654 0.5549 0.096 Uiso 0.18 1 calc PR B 4
C451 C 0.634(2) 1.0185(10) 0.6543(10) 0.097(4) Uiso 0.18 1 d PDU B 4
H45C H 0.6398 0.9993 0.6927 0.117 Uiso 0.18 1 calc PR B 4
H45D H 0.5507 1.0458 0.6483 0.117 Uiso 0.18 1 calc PR B 4
C452 C 0.752(3) 1.0799(15) 0.6711(12) 0.104(4) Uiso 0.18 1 d PDU B 4
H45E H 0.8349 1.0524 0.6742 0.125 Uiso 0.18 1 calc PR B 4
H45F H 0.7566 1.1196 0.7152 0.125 Uiso 0.18 1 calc PR B 4
C453 C 0.744(3) 1.1242(14) 0.6209(12) 0.113(6) Uiso 0.18 1 d PDU B 4
H45G H 0.8234 1.1614 0.6341 0.170 Uiso 0.18 1 calc PR B 4
H45H H 0.6641 1.1543 0.6193 0.170 Uiso 0.18 1 calc PR B 4
H45I H 0.7383 1.0855 0.5770 0.170 Uiso 0.18 1 calc PR B 4
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 '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_publ_flag
C19 N11 C12 108.97(17) y
C19 N11 C116 125.05(17) y
C12 N11 C116 125.91(17) y
C29 N21 C22 109.04(17) y
C29 N21 C226 119.4(7) y
C22 N21 C226 131.5(7) y
C29 N21 C216 127.8(7) y
C22 N21 C216 123.1(7) y
C29 N21 C246 123(7) y
C22 N21 C246 127(7) y
C29 N21 C236 126(2) y
C22 N21 C236 125(2) y
C39 N31 C32 109.00(16) y
C39 N31 C316 124.91(17) y
C32 N31 C316 126.06(17) y
C49 N41 C42 109.23(17) y
C49 N41 C426 118.60(12) y
C42 N41 C426 132.20(12) y
C49 N41 C446 125(3) y
C42 N41 C446 125(3) y
C49 N41 C436 127(3) y
C42 N41 C436 124(3) y
C49 N41 C416 125.0(8) y
C42 N41 C416 125.4(8) y
C12 C11 C23 116.9(2) y
C12 C11 H11 121.5 ?
C23 C11 H11 121.5 ?
C11 C12 N11 128.67(19) y
C11 C12 C13 122.82(19) y
N11 C12 C13 108.50(18) y
C21 C13 C12 120.40(19) y
C21 C13 C14 132.98(19) y
C12 C13 C14 106.62(18) y
C15 C14 C19 118.37(19) y
C15 C14 C13 135.00(19) y
C19 C14 C13 106.60(18) y
C16 C15 C14 120.0(2) y
C16 C15 H15 120 ?
C14 C15 H15 120 ?
C15 C16 C17 121.7(2) y
C15 C16 H16 119.2 ?
C17 C16 H16 119.2 ?
C18 C17 C16 118.8(2) y
C18 C17 C110 120.48(19) y
C16 C17 C110 120.71(19) y
C19 C18 C17 119.43(19) y
C19 C18 H18 120.3 ?
C17 C18 H18 120.3 ?
N11 C19 C18 128.99(19) y
N11 C19 C14 109.29(18) y
C18 C19 C14 121.7(2) y
C111 C110 C115 116.8(2) y
C111 C110 C17 122.3(2) y
C115 C110 C17 120.9(2) y
C112 C111 C110 121.5(2) y
C112 C111 H111 119.3 ?
C110 C111 H111 119.3 ?
C111 C112 C113 120.4(2) y
C111 C112 H112 119.8 ?
C113 C112 H112 119.8 ?
C114 C113 C112 119.2(2) y
C114 C113 H113 120.4 ?
C112 C113 H113 120.4 ?
C115 C114 C113 120.8(2) y
C115 C114 H114 119.6 ?
C113 C114 H114 119.6 ?
C114 C115 C110 121.4(2) y
C114 C115 H115 119.3 ?
C110 C115 H115 119.3 ?
N11 C116 C117 113.30(19) y
N11 C116 H11A 108.9 ?
C117 C116 H11A 108.9 ?
N11 C116 H11B 108.9 ?
C117 C116 H11B 108.9 ?
H11A C116 H11B 107.7 ?
C116 C117 C118 112.1(2) y
C116 C117 H11C 109.2 ?
C118 C117 H11C 109.2 ?
C116 C117 H11D 109.2 ?
C118 C117 H11D 109.2 ?
H11C C117 H11D 107.9 ?
C119 C118 C117 115.4(2) y
C119 C118 H11E 108.4 ?
C117 C118 H11E 108.4 ?
C119 C118 H11F 108.4 ?
C117 C118 H11F 108.4 ?
H11E C118 H11F 107.5 ?
C118 C119 C120 115.4(3) y
C118 C119 H11G 108.4 ?
C120 C119 H11G 108.4 ?
C118 C119 H11H 108.4 ?
C120 C119 H11H 108.4 ?
H11G C119 H11H 107.5 ?
C121 C120 C119 113.8(3) y
C121 C120 H12A 108.8 ?
C119 C120 H12A 108.8 ?
C121 C120 H12B 108.8 ?
C119 C120 H12B 108.8 ?
H12A C120 H12B 107.7 ?
C120 C121 C122 114.9(3) y
C120 C121 H12C 108.5 ?
C122 C121 H12C 108.5 ?
C120 C121 H12D 108.5 ?
C122 C121 H12D 108.5 ?
H12C C121 H12D 107.5 ?
C123 C122 C121 113.6(4) y
C123 C122 H12E 108.8 ?
C121 C122 H12E 108.8 ?
C123 C122 H12F 108.8 ?
C121 C122 H12F 108.8 ?
H12E C122 H12F 107.7 ?
C122 C123 H12G 109.5 ?
C122 C123 H12H 109.5 ?
H12G C123 H12H 109.5 ?
C122 C123 H12I 109.5 ?
H12G C123 H12I 109.5 ?
H12H C123 H12I 109.5 ?
C22 C21 C13 116.94(19) y
C22 C21 H21 121.5 ?
C13 C21 H21 121.5 ?
C21 C22 N21 129.57(19) y
C21 C22 C23 121.98(19) y
N21 C22 C23 108.44(18) y
C11 C23 C22 120.9(2) y
C11 C23 C24 132.6(2) y
C22 C23 C24 106.46(18) y
C25 C24 C29 118.9(2) y
C25 C24 C23 133.9(2) y
C29 C24 C23 107.20(19) y
C26 C25 C24 119.6(2) y
C26 C25 H25 120.2 ?
C24 C25 H25 120.2 ?
C25 C26 C27 121.5(2) y
C25 C26 H26 119.2 ?
C27 C26 H26 119.2 ?
C28 C27 C26 119.4(2) y
C28 C27 C210 120.9(2) y
C26 C27 C210 119.7(2) y
C29 C28 C27 118.9(2) y
C29 C28 H28 120.5 ?
C27 C28 H28 120.5 ?
C28 C29 N21 129.5(2) y
C28 C29 C24 121.7(2) y
N21 C29 C24 108.85(18) y
C215 C210 C211 117.5(2) y
C215 C210 C27 121.6(2) y
C211 C210 C27 120.9(2) y
C212 C211 C210 121.5(2) y
C212 C211 H211 119.2 ?
C210 C211 H211 119.2 ?
C211 C212 C213 120.2(3) y
C211 C212 H212 119.9 ?
C213 C212 H212 119.9 ?
C214 C213 C212 119.1(3) y
C214 C213 H213 120.4 ?
C212 C213 H213 120.4 ?
C213 C214 C215 120.7(3) y
C213 C214 H214 119.6 ?
C215 C214 H214 119.6 ?
C210 C215 C214 120.9(3) y
C210 C215 H215 119.6 ?
C214 C215 H215 119.6 ?
N21 C216 C217 112.8(8) y
N21 C216 H21A 109 ?
C217 C216 H21A 109 ?
N21 C216 H21B 109 ?
C217 C216 H21B 109 ?
H21A C216 H21B 107.8 ?
C218 C217 C216 111.0(9) y
C218 C217 H21C 109.4 ?
C216 C217 H21C 109.4 ?
C218 C217 H21D 109.4 ?
C216 C217 H21D 109.4 ?
H21C C217 H21D 108 ?
C217 C218 C219 112.4(8) y
C217 C218 H21E 109.1 ?
C219 C218 H21E 109.1 ?
C217 C218 H21F 109.1 ?
C219 C218 H21F 109.1 ?
H21E C218 H21F 107.9 ?
C220 C219 C218 110.9(6) y
C220 C219 H21G 109.5 ?
C218 C219 H21G 109.5 ?
C220 C219 H21H 109.5 ?
C218 C219 H21H 109.5 ?
H21G C219 H21H 108 ?
C221 C220 C219 115.3(7) y
C221 C220 H22A 108.5 ?
C219 C220 H22A 108.5 ?
C221 C220 H22B 108.5 ?
C219 C220 H22B 108.5 ?
H22A C220 H22B 107.5 ?
C220 C221 C222 116.5(9) y
C220 C221 H22C 108.2 ?
C222 C221 H22C 108.2 ?
C220 C221 H22D 108.2 ?
C222 C221 H22D 108.2 ?
H22C C221 H22D 107.3 ?
C223 C222 C221 108.2(1) y
C223 C222 H22E 110.1 ?
C221 C222 H22E 110.1 ?
C223 C222 H22F 110.1 ?
C221 C222 H22F 110.1 ?
H22E C222 H22F 108.4 ?
C222 C223 H22G 109.5 ?
C222 C223 H22H 109.5 ?
H22G C223 H22H 109.5 ?
C222 C223 H22I 109.5 ?
H22G C223 H22I 109.5 ?
H22H C223 H22I 109.5 ?
N21 C226 C227 111.0(1) y
N21 C226 H22J 109.4 ?
C227 C226 H22J 109.4 ?
N21 C226 H22K 109.4 ?
C227 C226 H22K 109.4 ?
H22J C226 H22K 108 ?
C226 C227 C228 110.70(11) y
C226 C227 H22L 109.5 ?
C228 C227 H22L 109.5 ?
C226 C227 H22M 109.5 ?
C228 C227 H22M 109.5 ?
H22L C227 H22M 108.1 ?
C229 C228 C227 112.0(9) y
C229 C228 H22N 109.2 ?
C227 C228 H22N 109.2 ?
C229 C228 H22O 109.2 ?
C227 C228 H22O 109.2 ?
H22N C228 H22O 107.9 ?
C228 C229 C230 113.7(8) y
C228 C229 H22P 108.8 ?
C230 C229 H22P 108.8 ?
C228 C229 H22Q 108.8 ?
C230 C229 H22Q 108.8 ?
H22P C229 H22Q 107.7 ?
C231 C230 C229 111.8(8) y
C231 C230 H23A 109.3 ?
C229 C230 H23A 109.3 ?
C231 C230 H23B 109.3 ?
C229 C230 H23B 109.3 ?
H23A C230 H23B 107.9 ?
C232 C231 C230 115.4(1) y
C232 C231 H23C 108.4 ?
C230 C231 H23C 108.4 ?
C232 C231 H23D 108.4 ?
C230 C231 H23D 108.4 ?
H23C C231 H23D 107.5 ?
C233 C232 C231 113.00(12) y
C233 C232 H23E 109 ?
C231 C232 H23E 109 ?
C233 C232 H23F 109 ?
C231 C232 H23F 109 ?
H23E C232 H23F 107.8 ?
C232 C233 H23G 109.5 ?
C232 C233 H23H 109.5 ?
H23G C233 H23H 109.5 ?
C232 C233 H23I 109.5 ?
H23G C233 H23I 109.5 ?
H23H C233 H23I 109.5 ?
N21 C236 C237 116.30(12) y
N21 C236 H23J 108.2 ?
C237 C236 H23J 108.2 ?
N21 C236 H23K 108.2 ?
C237 C236 H23K 108.2 ?
H23J C236 H23K 107.4 ?
C236 C237 C238 113.50(11) y
C236 C237 H23L 108.9 ?
C238 C237 H23L 108.9 ?
C236 C237 H23M 108.9 ?
C238 C237 H23M 108.9 ?
H23L C237 H23M 107.7 ?
C237 C238 C239 109.40(12) y
C237 C238 H23N 109.8 ?
C239 C238 H23N 109.8 ?
C237 C238 H23O 109.8 ?
C239 C238 H23O 109.8 ?
H23N C238 H23O 108.2 ?
C240 C239 C238 116.6(9) y
C240 C239 H23P 108.1 ?
C238 C239 H23P 108.1 ?
C240 C239 H23Q 108.1 ?
C238 C239 H23Q 108.1 ?
H23P C239 H23Q 107.3 ?
C239 C240 C241 115.5(9) y
C239 C240 H24A 108.4 ?
C241 C240 H24A 108.4 ?
C239 C240 H24B 108.4 ?
C241 C240 H24B 108.4 ?
H24A C240 H24B 107.5 ?
C242 C241 C240 117.30(11) y
C242 C241 H24C 108 ?
C240 C241 H24C 108 ?
C242 C241 H24D 108 ?
C240 C241 H24D 108 ?
H24C C241 H24D 107.2 ?
C243 C242 C241 111.70(12) y
C243 C242 H24E 109.3 ?
C241 C242 H24E 109.3 ?
C243 C242 H24F 109.3 ?
C241 C242 H24F 109.3 ?
H24E C242 H24F 107.9 ?
C242 C243 H24G 109.5 ?
C242 C243 H24H 109.5 ?
H24G C243 H24H 109.5 ?
C242 C243 H24I 109.5 ?
H24G C243 H24I 109.5 ?
H24H C243 H24I 109.5 ?
N21 C246 C247 117(3) y
N21 C246 H24J 107.9 ?
C247 C246 H24J 107.9 ?
N21 C246 H24K 107.9 ?
C247 C246 H24K 107.9 ?
H24J C246 H24K 107.2 ?
C246 C247 C248 114(2) y
C246 C247 H24L 108.7 ?
C248 C247 H24L 108.7 ?
C246 C247 H24M 108.7 ?
C248 C247 H24M 108.7 ?
H24L C247 H24M 107.6 ?
C247 C248 C249 113(2) y
C247 C248 H24N 109 ?
C249 C248 H24N 109 ?
C247 C248 H24O 109 ?
C249 C248 H24O 109 ?
H24N C248 H24O 107.8 ?
C250 C249 C248 111(2) y
C250 C249 H24P 109.3 ?
C248 C249 H24P 109.3 ?
C250 C249 H24Q 109.3 ?
C248 C249 H24Q 109.3 ?
H24P C249 H24Q 108 ?
C251 C250 C249 113(2) y
C251 C250 H25A 108.9 ?
C249 C250 H25A 108.9 ?
C251 C250 H25B 108.9 ?
C249 C250 H25B 108.9 ?
H25A C250 H25B 107.7 ?
C252 C251 C250 113(2) y
C252 C251 H25C 109 ?
C250 C251 H25C 109 ?
C252 C251 H25D 109 ?
C250 C251 H25D 109 ?
H25C C251 H25D 107.8 ?
C253 C252 C251 109(2) y
C253 C252 H25E 109.9 ?
C251 C252 H25E 109.9 ?
C253 C252 H25F 109.9 ?
C251 C252 H25F 111.0 ?
H25E C252 H25F 108.3 ?
C252 C253 H25G 109.5 ?
C252 C253 H25H 109.5 ?
H25G C253 H25H 109.5 ?
C252 C253 H25I 109.5 ?
H25G C253 H25I 111.0 ?
H25H C253 H25I 109.5 ?
C32 C31 C43 116.79(19) y
C32 C31 H31 121.6 ?
C43 C31 H31 121.6 ?
C31 C32 N31 128.88(19) y
C31 C32 C33 122.63(19) y
N31 C32 C33 108.49(18) y
C41 C33 C32 120.82(19) y
C41 C33 C34 132.7(2) y
C32 C33 C34 106.48(18) y
C35 C34 C39 118.52(19) y
C35 C34 C33 134.6(2) y
C39 C34 C33 106.86(18) y
C36 C35 C34 120.1(2) y
C36 C35 H35 120 ?
C34 C35 H35 120 ?
C35 C36 C37 121.4(2) y
C35 C36 H36 119.3 ?
C37 C36 H36 119.3 ?
C38 C37 C36 118.76(19) y
C38 C37 C310 120.6(2) y
C36 C37 C310 120.60(19) y
C39 C38 C37 119.51(19) y
C39 C38 H38 120.2 ?
C37 C38 H38 120.2 ?
N31 C39 C38 129.16(19) y
N31 C39 C34 109.14(17) y
C38 C39 C34 121.70(19) y
C311 C310 C315 116.8(2) y
C311 C310 C37 122.2(2) y
C315 C310 C37 120.9(2) y
C312 C311 C310 121.5(2) y
C312 C311 H311 119.3 ?
C310 C311 H311 119.3 ?
C313 C312 C311 120.6(2) y
C313 C312 H312 119.7 ?
C311 C312 H312 119.7 ?
C312 C313 C314 119.3(2) y
C312 C313 H313 120.3 ?
C314 C313 H313 120.3 ?
C315 C314 C313 120.3(3) y
C315 C314 H314 119.9 ?
C313 C314 H314 119.9 ?
C314 C315 C310 121.5(2) y
C314 C315 H315 119.2 ?
C310 C315 H315 119.2 ?
N31 C316 C317 112.61(19) y
N31 C316 H31A 109.1 ?
C317 C316 H31A 109.1 ?
N31 C316 H31B 109.1 ?
C317 C316 H31B 109.1 ?
H31A C316 H31B 107.8 ?
C318 C317 C316 112.9(2) y
C318 C317 H31C 109 ?
C316 C317 H31C 109 ?
C318 C317 H31D 109 ?
C316 C317 H31D 109 ?
H31C C317 H31D 107.8 ?
C317 C318 C319 114.5(2) y
C317 C318 H31E 108.6 ?
C319 C318 H31E 108.6 ?
C317 C318 H31F 108.6 ?
C319 C318 H31F 108.6 ?
H31E C318 H31F 107.6 ?
C318 C319 C320 116.9(3) y
C318 C319 H31G 108.1 ?
C320 C319 H31G 108.1 ?
C318 C319 H31H 108.1 ?
C320 C319 H31H 108.1 ?
H31G C319 H31H 107.3 ?
C321 C320 C319 115.0(3) y
C321 C320 H32A 108.5 ?
C319 C320 H32A 108.5 ?
C321 C320 H32B 108.5 ?
C319 C320 H32B 108.5 ?
H32A C320 H32B 107.5 ?
C322 C321 C320 116.6(4) y
C322 C321 H32C 108.1 ?
C320 C321 H32C 108.1 ?
C322 C321 H32D 108.1 ?
C320 C321 H32D 108.1 ?
H32C C321 H32D 107.3 ?
C321 C322 C323 113.5(6) y
C321 C322 H32E 108.9 ?
C323 C322 H32E 108.9 ?
C321 C322 H32F 108.9 ?
C323 C322 H32F 108.9 ?
H32E C322 H32F 107.7 ?
C322 C323 H32G 109.5 ?
C322 C323 H32H 109.5 ?
H32G C323 H32H 109.5 ?
C322 C323 H32I 109.5 ?
H32G C323 H32I 109.5 ?
H32H C323 H32I 109.5 ?
C42 C41 C33 116.8(2) y
C42 C41 H41 121.6 ?
C33 C41 H41 121.6 ?
C41 C42 N41 129.5(2) y
C41 C42 C43 122.20(19) y
N41 C42 C43 108.33(18) y
C31 C43 C42 120.77(19) y
C31 C43 C44 132.7(2) y
C42 C43 C44 106.58(18) y
C45 C44 C49 118.86(19) y
C45 C44 C43 134.2(2) y
C49 C44 C43 106.96(18) y
C46 C45 C44 119.4(2) y
C46 C45 H45 120.3 ?
C44 C45 H45 120.3 ?
C45 C46 C47 121.8(2) y
C45 C46 H46 119.1 ?
C47 C46 H46 119.1 ?
C48 C47 C46 119.3(2) y
C48 C47 C410 120.7(2) y
C46 C47 C410 120.0(2) y
C49 C48 C47 118.8(2) y
C49 C48 H48 120.6 ?
C47 C48 H48 120.6 ?
N41 C49 C48 129.3(2) y
N41 C49 C44 108.89(18) y
C48 C49 C44 121.8(2) y
C415 C410 C411 118.0(2) y
C415 C410 C47 121.4(2) y
C411 C410 C47 120.6(2) y
C412 C411 C410 120.9(3) y
C412 C411 H411 119.5 ?
C410 C411 H411 119.5 ?
C411 C412 C413 120.6(3) y
C411 C412 H412 119.7 ?
C413 C412 H412 119.7 ?
C414 C413 C412 118.8(3) y
C414 C413 H413 120.6 ?
C412 C413 H413 120.6 ?
C413 C414 C415 121.2(3) y
C413 C414 H414 119.4 ?
C415 C414 H414 119.4 ?
C414 C415 C410 120.5(3) y
C414 C415 H415 119.8 ?
C410 C415 H415 119.8 ?
N41 C416 C417 115.9(7) y
N41 C416 H41A 108.3 ?
C417 C416 H41A 108.3 ?
N41 C416 H41B 108.3 ?
C417 C416 H41B 108.3 ?
H41A C416 H41B 107.4 ?
C416 C417 C418 113.6(7) y
C416 C417 H41C 108.9 ?
C418 C417 H41C 108.8 ?
C416 C417 H41D 108.9 ?
C418 C417 H41D 108.9 ?
H41C C417 H41D 107.7 ?
C417 C418 C419 113.8(8) y
C417 C418 H41E 108.8 ?
C419 C418 H41E 108.8 ?
C417 C418 H41F 108.8 ?
C419 C418 H41F 108.8 ?
H41E C418 H41F 107.7 ?
C420 C419 C418 115.0(6) y
C420 C419 H41G 108.5 ?
C418 C419 H41G 108.5 ?
C420 C419 H41H 108.5 ?
C418 C419 H41H 108.5 ?
H41G C419 H41H 107.5 ?
C419 C420 C421 114.6(6) y
C419 C420 H42A 108.6 ?
C421 C420 H42A 108.6 ?
C419 C420 H42B 108.6 ?
C421 C420 H42B 108.6 ?
H42A C420 H42B 107.6 ?
C422 C421 C420 115.8(7) y
C422 C421 H42C 108.3 ?
C420 C421 H42C 108.3 ?
C422 C421 H42D 108.3 ?
C420 C421 H42D 108.3 ?
H42C C421 H42D 107.4 ?
C423 C422 C421 114.1(8) y
C423 C422 H42E 108.7 ?
C421 C422 H42E 108.7 ?
C423 C422 H42F 108.7 ?
C421 C422 H42F 108.7 ?
H42E C422 H42F 107.6 ?
C422 C423 H42G 109.5 ?
C422 C423 H42H 109.5 ?
H42G C423 H42H 109.5 ?
C422 C423 H42I 109.5 ?
H42G C423 H42I 109.5 ?
H42H C423 H42I 109.5 ?
N41 C426 C427 113.50(17) y
N41 C426 H42J 108.9 ?
C427 C426 H42J 108.9 ?
N41 C426 H42K 108.9 ?
C427 C426 H42K 108.9 ?
H42J C426 H42K 107.7 ?
C426 C427 C428 111.80(15) y
C426 C427 H42L 109.3 ?
C428 C427 H42L 109.3 ?
C426 C427 H42M 109.3 ?
C428 C427 H42M 109.3 ?
H42L C427 H42M 107.9 ?
C427 C428 C429 110.80(15) y
C427 C428 H42N 109.5 ?
C429 C428 H42N 109.5 ?
C427 C428 H42O 109.5 ?
C429 C428 H42O 109.5 ?
H42N C428 H42O 108.1 ?
C430 C429 C428 108.80(12) y
C430 C429 H42P 109.9 ?
C428 C429 H42P 109.9 ?
C430 C429 H42Q 109.9 ?
C428 C429 H42Q 109.9 ?
H42P C429 H42Q 108.3 ?
C431 C430 C429 114.50(13) y
C431 C430 H43A 108.6 ?
C429 C430 H43A 108.6 ?
C431 C430 H43B 108.6 ?
C429 C430 H43B 108.6 ?
H43A C430 H43B 107.6 ?
C430 C431 C432 117.40(14) y
C430 C431 H43C 108 ?
C432 C431 H43C 108 ?
C430 C431 H43D 108 ?
C432 C431 H43D 108 ?
H43C C431 H43D 107.2 ?
C433 C432 C431 115.60(16) y
C433 C432 H43E 108.4 ?
C431 C432 H43E 108.4 ?
C433 C432 H43F 108.4 ?
C431 C432 H43F 108.4 ?
H43E C432 H43F 107.4 ?
C432 C433 H43G 109.5 ?
C432 C433 H43H 109.5 ?
H43G C433 H43H 109.5 ?
C432 C433 H43I 109.5 ?
H43G C433 H43I 109.5 ?
H43H C433 H43I 109.5 ?
N41 C436 C437 115.80(17) y
N41 C436 H43J 108.3 ?
C437 C436 H43J 108.3 ?
N41 C436 H43K 108.3 ?
C437 C436 H43K 108.3 ?
H43J C436 H43K 107.4 ?
C436 C437 C438 109.00(15) y
C436 C437 H43L 109.9 ?
C438 C437 H43L 109.9 ?
C436 C437 H43M 109.9 ?
C438 C437 H43M 109.9 ?
H43L C437 H43M 108.3 ?
C439 C438 C437 110.70(14) y
C439 C438 H43N 109.5 ?
C437 C438 H43N 109.5 ?
C439 C438 H43O 109.5 ?
C437 C438 H43O 109.5 ?
H43N C438 H43O 108.1 ?
C440 C439 C438 113.80(13) y
C440 C439 H43P 108.8 ?
C438 C439 H43P 108.8 ?
C440 C439 H43Q 108.8 ?
C438 C439 H43Q 108.8 ?
H43P C439 H43Q 107.7 ?
C439 C440 C441 109.30(13) y
C439 C440 H44A 109.8 ?
C441 C440 H44A 109.8 ?
C439 C440 H44B 109.8 ?
C441 C440 H44B 109.8 ?
H44A C440 H44B 108.3 ?
C442 C441 C440 111.80(14) y
C442 C441 H44C 109.3 ?
C440 C441 H44C 109.3 ?
C442 C441 H44D 109.3 ?
C440 C441 H44D 109.3 ?
H44C C441 H44D 107.9 ?
C441 C442 C443 109.80(15) y
C441 C442 H44E 109.7 ?
C443 C442 H44E 109.7 ?
C441 C442 H44F 109.7 ?
C443 C442 H44F 109.7 ?
H44E C442 H44F 108.2 ?
C442 C443 H44G 109.5 ?
C442 C443 H44H 109.5 ?
H44G C443 H44H 109.5 ?
C442 C443 H44I 109.5 ?
H44G C443 H44I 109.5 ?
H44H C443 H44I 109.5 ?
N41 C446 C447 105.20(13) y
N41 C446 H44J 110.7 ?
C447 C446 H44J 110.7 ?
N41 C446 H44K 110.7 ?
C447 C446 H44K 110.7 ?
H44J C446 H44K 108.8 ?
C446 C447 C448 110.10(14) y
C446 C447 H44L 109.6 ?
C448 C447 H44L 109.6 ?
C446 C447 H44M 109.6 ?
C448 C447 H44M 109.6 ?
H44L C447 H44M 108.1 ?
C447 C448 C449 113.70(14) y
C447 C448 H44N 108.8 ?
C449 C448 H44N 108.8 ?
C447 C448 H44O 108.8 ?
C449 C448 H44O 108.8 ?
H44N C448 H44O 107.7 ?
C450 C449 C448 112.40(12) y
C450 C449 H44P 109.1 ?
C448 C449 H44P 109.1 ?
C450 C449 H44Q 109.1 ?
C448 C449 H44Q 109.1 ?
H44P C449 H44Q 107.9 ?
C451 C450 C449 114.40(13) y
C451 C450 H45A 108.6 ?
C449 C450 H45A 108.6 ?
C451 C450 H45B 108.6 ?
C449 C450 H45B 108.6 ?
H45A C450 H45B 107.6 ?
C450 C451 C452 115.90(15) y
C450 C451 H45C 108.3 ?
C452 C451 H45C 108.3 ?
C450 C451 H45D 108.3 ?
C452 C451 H45D 108.3 ?
H45C C451 H45D 107.4 ?
C451 C452 C453 113.90(16) y
C451 C452 H45E 108.8 ?
C453 C452 H45E 108.8 ?
C451 C452 H45F 108.8 ?
C453 C452 H45F 108.8 ?
H45E C452 H45F 107.7 ?
C452 C453 H45G 109.5 ?
C452 C453 H45H 109.5 ?
H45G C453 H45H 109.5 ?
C452 C453 H45I 109.5 ?
H45G C453 H45I 109.5 ?
H45H C453 H45I 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
N11 C19 1.379(3) y
N11 C12 1.395(3) y
N11 C116 1.451(3) y
N21 C29 1.386(3) y
N21 C22 1.393(3) y
N21 C226 1.434(9) y
N21 C216 1.453(8) y
N21 C246 1.470(15) y
N21 C236 1.486(10) y
N31 C39 1.379(3) y
N31 C32 1.400(3) y
N31 C316 1.453(3) y
N41 C49 1.384(3) y
N41 C42 1.388(3) y
N41 C426 1.430(12) y
N41 C446 1.434(12) y
N41 C436 1.447(13) y
N41 C416 1.483(7) y
C11 C12 1.380(3) y
C11 C23 1.391(3) y
C11 H11 0.95 ?
C12 C13 1.422(3) y
C13 C21 1.400(3) y
C13 C14 1.446(3) y
C14 C15 1.400(3) y
C14 C19 1.416(3) y
C15 C16 1.368(3) y
C15 H15 0.95 ?
C16 C17 1.419(3) y
C16 H16 0.95 ?
C17 C18 1.393(3) y
C17 C110 1.480(3) y
C18 C19 1.384(3) y
C18 H18 0.95 ?
C110 C111 1.395(3) y
C110 C115 1.404(3) y
C111 C112 1.380(3) y
C111 H111 0.95 ?
C112 C113 1.380(4) y
C112 H112 0.95 ?
C113 C114 1.377(4) y
C113 H113 0.95 ?
C114 C115 1.371(3) y
C114 H114 0.95 ?
C115 H115 0.95 ?
C116 C117 1.512(3) y
C116 H11a 0.99 ?
C116 H11b 0.99 ?
C117 C118 1.530(3) y
C117 H11c 0.99 ?
C117 H11d 0.99 ?
C118 C119 1.507(4) y
C118 H11e 0.99 ?
C118 H11f 0.99 ?
C119 C120 1.509(4) y
C119 H11g 0.99 ?
C119 H11h 0.99 ?
C120 C121 1.506(4) y
C120 H12a 0.99 ?
C120 H12b 0.99 ?
C121 C122 1.506(5) y
C121 H12c 0.99 ?
C121 H12d 0.99 ?
C122 C123 1.501(5) y
C122 H12e 0.99 ?
C122 H12f 0.99 ?
C123 H12g 0.98 ?
C123 H12h 0.98 ?
C123 H12i 0.98 ?
C21 C22 1.389(3) y
C21 H21 0.95 ?
C22 C23 1.428(3) y
C23 C24 1.439(3) y
C24 C25 1.397(3) y
C24 C29 1.415(3) y
C25 C26 1.377(3) y
C25 H25 0.95 ?
C26 C27 1.408(3) y
C26 H26 0.95 ?
C27 C28 1.400(3) y
C27 C210 1.481(3) y
C28 C29 1.383(3) y
C28 H28 0.95 ?
C210 C215 1.388(3) y
C210 C211 1.395(3) y
C211 C212 1.376(3) y
C211 H211 0.95 ?
C212 C213 1.384(4) y
C212 H212 0.95 ?
C213 C214 1.373(4) y
C213 H213 0.95 ?
C214 C215 1.388(4) y
C214 H214 0.95 ?
C215 H215 0.95 ?
C216 C217 1.52(1) y
C216 H21a 0.99 ?
C216 H21b 0.99 ?
C217 C218 1.501(9) y
C217 H21c 0.99 ?
C217 H21d 0.99 ?
C218 C219 1.572(9) y
C218 H21e 0.99 ?
C218 H21f 0.99 ?
C219 C220 1.540(9) y
C219 H21g 0.99 ?
C219 H21h 0.99 ?
C220 C221 1.526(10) y
C220 H22a 0.99 ?
C220 H22b 0.99 ?
C221 C222 1.539(11) y
C221 H22c 0.99 ?
C221 H22d 0.99 ?
C222 C223 1.516(12) y
C222 H22e 0.99 ?
C222 H22f 0.99 ?
C223 H22g 0.98 ?
C223 H22h 0.98 ?
C223 H22i 0.98 ?
C226 C227 1.516(12) y
C226 H22j 0.99 ?
C226 H22k 0.99 ?
C227 C228 1.539(11) y
C227 H22l 0.99 ?
C227 H22m 0.99 ?
C228 C229 1.535(10) y
C228 H22n 0.99 ?
C228 H22o 0.99 ?
C229 C230 1.539(10) y
C229 H22p 0.99 ?
C229 H22q 0.99 ?
C230 C231 1.518(11) y
C230 H23a 0.99 ?
C230 H23b 0.99 ?
C231 C232 1.499(12) y
C231 H23c 0.99 ?
C231 H23d 0.99 ?
C232 C233 1.497(13) y
C232 H23e 0.99 ?
C232 H23f 0.99 ?
C233 H23g 0.98 ?
C233 H23h 0.98 ?
C233 H23i 0.98 ?
C236 C237 1.503(12) y
C236 H23j 0.99 ?
C236 H23k 0.99 ?
C237 C238 1.511(11) y
C237 H23l 0.99 ?
C237 H23m 0.99 ?
C238 C239 1.551(12) y
C238 H23n 0.99 ?
C238 H23o 0.99 ?
C239 C240 1.517(11) y
C239 H23p 0.99 ?
C239 H23q 0.99 ?
C240 C241 1.536(12) y
C240 H24a 0.99 ?
C240 H24b 0.99 ?
C241 C242 1.518(13) y
C241 H24c 0.99 ?
C241 H24d 0.99 ?
C242 C243 1.516(14) y
C242 H24e 0.99 ?
C242 H24f 0.99 ?
C243 H24g 0.98 ?
C243 H24h 0.98 ?
C243 H24i 0.98 ?
C246 C247 1.509(15) y
C246 H24j 0.99 ?
C246 H24k 0.99 ?
C247 C248 1.513(15) y
C247 H24l 0.99 ?
C247 H24m 0.99 ?
C248 C249 1.539(15) y
C248 H24n 0.99 ?
C248 H24o 0.99 ?
C249 C250 1.533(15) y
C249 H24p 0.99 ?
C249 H24q 0.99 ?
C250 C251 1.528(15) y
C250 H25a 0.99 ?
C250 H25b 0.99 ?
C251 C252 1.525(15) y
C251 H25c 0.99 ?
C251 H25d 0.99 ?
C252 C253 1.521(16) y
C252 H25e 0.99 ?
C252 H25f 0.99 ?
C253 H25g 0.98 ?
C253 H25h 0.98 ?
C253 H25i 0.98 ?
C31 C32 1.380(3) y
C31 C43 1.396(3) y
C31 H31 0.95 ?
C32 C33 1.422(3) y
C33 C41 1.394(3) y
C33 C34 1.448(3) y
C34 C35 1.395(3) y
C34 C39 1.416(3) y
C35 C36 1.375(3) y
C35 H35 0.95 ?
C36 C37 1.420(3) y
C36 H36 0.95 ?
C37 C38 1.395(3) y
C37 C310 1.479(3) y
C38 C39 1.383(3) y
C38 H38 0.95 ?
C310 C311 1.396(3) y
C310 C315 1.406(3) y
C311 C312 1.384(3) y
C311 H311 0.95 ?
C312 C313 1.370(4) y
C312 H312 0.95 ?
C313 C314 1.390(4) y
C313 H313 0.95 ?
C314 C315 1.374(3) y
C314 H314 0.95 ?
C315 H315 0.95 ?
C316 C317 1.520(3) y
C316 H31a 0.99 ?
C316 H31b 0.99 ?
C317 C318 1.499(4) y
C317 H31c 0.99 ?
C317 H31d 0.99 ?
C318 C319 1.518(4) y
C318 H31e 0.99 ?
C318 H31f 0.99 ?
C319 C320 1.526(5) y
C319 H31g 0.99 ?
C319 H31h 0.99 ?
C320 C321 1.514(5) y
C320 H32a 0.99 ?
C320 H32b 0.99 ?
C321 C322 1.469(6) y
C321 H32c 0.99 ?
C321 H32d 0.99 ?
C322 C323 1.511(8) y
C322 H32e 0.99 ?
C322 H32f 0.99 ?
C323 H32g 0.98 ?
C323 H32h 0.98 ?
C323 H32i 0.98 ?
C41 C42 1.387(3) y
C41 H41 0.95 ?
C42 C43 1.428(3) y
C43 C44 1.440(3) y
C44 C45 1.397(3) y
C44 C49 1.414(3) y
C45 C46 1.373(3) y
C45 H45 0.95 ?
C46 C47 1.413(3) y
C46 H46 0.95 ?
C47 C48 1.394(3) y
C47 C410 1.483(3) y
C48 C49 1.388(3) y
C48 H48 0.95 ?
C410 C415 1.387(4) y
C410 C411 1.393(4) y
C411 C412 1.379(4) y
C411 H411 0.95 ?
C412 C413 1.381(4) y
C412 H412 0.95 ?
C413 C414 1.371(5) y
C413 H413 0.95 ?
C414 C415 1.383(4) y
C414 H414 0.95 ?
C415 H415 0.95 ?
C416 C417 1.493(8) y
C416 H41a 0.99 ?
C416 H41b 0.99 ?
C417 C418 1.513(8) y
C417 H41c 0.99 ?
C417 H41d 0.99 ?
C418 C419 1.532(9) y
C418 H41e 0.99 ?
C418 H41f 0.99 ?
C419 C420 1.513(8) y
C419 H41g 0.99 ?
C419 H41h 0.99 ?
C420 C421 1.518(9) y
C420 H42a 0.99 ?
C420 H42b 0.99 ?
C421 C422 1.504(10) y
C421 H42c 0.99 ?
C421 H42d 0.99 ?
C422 C423 1.504(10) y
C422 H42e 0.99 ?
C422 H42f 0.99 ?
C423 H42g 0.98 ?
C423 H42h 0.98 ?
C423 H42i 0.98 ?
C426 C427 1.522(13) y
C426 H42j 0.99 ?
C426 H42k 0.99 ?
C427 C428 1.532(13) y
C427 H42l 0.99 ?
C427 H42m 0.99 ?
C428 C429 1.548(13) y
C428 H42n 0.99 ?
C428 H42o 0.99 ?
C429 C430 1.530(13) y
C429 H42p 0.99 ?
C429 H42q 0.99 ?
C430 C431 1.515(13) y
C430 H43a 0.99 ?
C430 H43b 0.99 ?
C431 C432 1.519(14) y
C431 H43c 0.99 ?
C431 H43d 0.99 ?
C432 C433 1.513(14) y
C432 H43e 0.99 ?
C432 H43f 0.99 ?
C433 H43g 0.98 ?
C433 H43h 0.98 ?
C433 H43i 0.98 ?
C436 C437 1.528(13) y
C436 H43j 0.99 ?
C436 H43k 0.99 ?
C437 C438 1.534(13) y
C437 H43l 0.99 ?
C437 H43m 0.99 ?
C438 C439 1.531(12) y
C438 H43n 0.99 ?
C438 H43o 0.99 ?
C439 C440 1.515(13) y
C439 H43p 0.99 ?
C439 H43q 0.99 ?
C440 C441 1.537(13) y
C440 H44a 0.99 ?
C440 H44b 0.99 ?
C441 C442 1.530(13) y
C441 H44c 0.99 ?
C441 H44d 0.99 ?
C442 C443 1.531(15) y
C442 H44e 0.99 ?
C442 H44f 0.99 ?
C443 H44g 0.98 ?
C443 H44h 0.98 ?
C443 H44i 0.98 ?
C446 C447 1.525(13) y
C446 H44j 0.99 ?
C446 H44k 0.99 ?
C447 C448 1.535(13) y
C447 H44l 0.99 ?
C447 H44m 0.99 ?
C448 C449 1.540(13) y
C448 H44n 0.99 ?
C448 H44o 0.99 ?
C449 C450 1.525(13) y
C449 H44p 0.99 ?
C449 H44q 0.99 ?
C450 C451 1.511(13) y
C450 H45a 0.99 ?
C450 H45b 0.99 ?
C451 C452 1.523(14) y
C451 H45c 0.99 ?
C451 H45d 0.99 ?
C452 C453 1.524(15) y
C452 H45e 0.99 ?
C452 H45f 0.99 ?
C453 H45g 0.98 ?
C453 H45h 0.98 ?
C453 H45i 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_publ_flag
C23 C11 C12 N11 -179.8(2) y
C23 C11 C12 C13 0.4(3) y
C19 N11 C12 C11 -178.6(2) y
C116 N11 C12 C11 -1.7(4) y
C19 N11 C12 C13 1.3(2) y
C116 N11 C12 C13 178.23(19) y
C11 C12 C13 C21 -0.5(3) y
N11 C12 C13 C21 179.63(18) y
C11 C12 C13 C14 179.37(19) y
N11 C12 C13 C14 -0.5(2) y
C21 C13 C14 C15 1.6(4) y
C12 C13 C14 C15 -178.2(2) y
C21 C13 C14 C19 179.4(2) y
C12 C13 C14 C19 -0.4(2) y
C19 C14 C15 C16 -0.5(3) y
C13 C14 C15 C16 177.0(2) y
C14 C15 C16 C17 -0.4(3) y
C15 C16 C17 C18 1.0(3) y
C15 C16 C17 C110 -177.87(19) y
C16 C17 C18 C19 -0.7(3) y
C110 C17 C18 C19 178.23(19) y
C12 N11 C19 C18 176.8(2) y
C116 N11 C19 C18 -0.2(3) y
C12 N11 C19 C14 -1.6(2) y
C116 N11 C19 C14 -178.54(19) y
C17 C18 C19 N11 -178.5(2) y
C17 C18 C19 C14 -0.3(3) y
C15 C14 C19 N11 179.43(18) y
C13 C14 C19 N11 1.2(2) y
C15 C14 C19 C18 0.9(3) y
C13 C14 C19 C18 -177.31(19) y
C18 C17 C110 C111 145.5(2) y
C16 C17 C110 C111 -35.7(3) y
C18 C17 C110 C115 -34.4(3) y
C16 C17 C110 C115 144.5(2) y
C115 C110 C111 C112 1.1(3) y
C17 C110 C111 C112 -178.7(2) y
C110 C111 C112 C113 -1.3(4) y
C111 C112 C113 C114 0.4(4) y
C112 C113 C114 C115 0.6(4) y
C113 C114 C115 C110 -0.7(4) y
C111 C110 C115 C114 -0.1(4) y
C17 C110 C115 C114 179.7(2) y
C19 N11 C116 C117 84.7(3) y
C12 N11 C116 C117 -91.8(3) y
N11 C116 C117 C118 -172.5(2) y
C116 C117 C118 C119 70.7(3) y
C117 C118 C119 C120 67.1(4) y
C118 C119 C120 C121 179.4(2) y
C119 C120 C121 C122 -176.4(3) y
C120 C121 C122 C123 -177.5(3) y
C12 C13 C21 C22 -0.2(3) y
C14 C13 C21 C22 180.0(2) y
C13 C21 C22 N21 -179.1(2) y
C13 C21 C22 C23 1.1(3) y
C29 N21 C22 C21 179.7(2) y
C226 N21 C22 C21 -4.6(1) y
C216 N21 C22 C21 -2.5(8) y
C246 N21 C22 C21 10(3) y
C236 N21 C22 C21 7.5(1) y
C29 N21 C22 C23 -0.5(2) y
C226 N21 C22 C23 175.3(1) y
C216 N21 C22 C23 177.3(7) y
C246 N21 C22 C23 -170(3) y
C236 N21 C22 C23 -172.7(1) y
C12 C11 C23 C22 0.4(3) y
C12 C11 C23 C24 179.0(2) y
C21 C22 C23 C11 -1.2(3) y
N21 C22 C23 C11 178.96(19) y
C21 C22 C23 C24 179.94(19) y
N21 C22 C23 C24 0.1(2) y
C11 C23 C24 C25 -0.4(4) y
C22 C23 C24 C25 178.3(2) y
C11 C23 C24 C29 -178.3(2) y
C22 C23 C24 C29 0.3(2) y
C29 C24 C25 C26 0.4(3) y
C23 C24 C25 C26 -177.4(2) y
C24 C25 C26 C27 -0.4(3) y
C25 C26 C27 C28 0.0(3) y
C25 C26 C27 C210 179.5(2) y
C26 C27 C28 C29 0.4(3) y
C210 C27 C28 C29 -179.1(2) y
C27 C28 C29 N21 178.4(2) y
C27 C28 C29 C24 -0.4(3) y
C22 N21 C29 C28 -178.2(2) y
C226 N21 C29 C28 5.5(9) y
C216 N21 C29 C28 4.1(8) y
C246 N21 C29 C28 -8(3) y
C236 N21 C29 C28 -6.00(12) y
C22 N21 C29 C24 0.7(2) y
C226 N21 C29 C24 -175.6(8) y
C216 N21 C29 C24 -177.0(7) y
C246 N21 C29 C24 171(3) y
C236 N21 C29 C24 172.80(12) y
C25 C24 C29 C28 0.0(3) y
C23 C24 C29 C28 178.33(19) y
C25 C24 C29 N21 -178.96(19) y
C23 C24 C29 N21 -0.7(2) y
C28 C27 C210 C215 -36.8(3) y
C26 C27 C210 C215 143.7(3) y
C28 C27 C210 C211 144.6(2) y
C26 C27 C210 C211 -34.9(3) y
C215 C210 C211 C212 2.0(4) y
C27 C210 C211 C212 -179.4(3) y
C210 C211 C212 C213 -0.8(5) y
C211 C212 C213 C214 -1.1(5) y
C212 C213 C214 C215 1.8(6) y
C211 C210 C215 C214 -1.3(4) y
C27 C210 C215 C214 -180.0(3) y
C213 C214 C215 C210 -0.5(5) y
C29 N21 C216 C217 -85.10(13) y
C22 N21 C216 C217 97.40(11) y
N21 C216 C217 C218 172.10(11) y
C216 C217 C218 C219 -166.2(1) y
C217 C218 C219 C220 -177.9(9) y
C218 C219 C220 C221 170.9(8) y
C219 C220 C221 C222 -173.9(9) y
C220 C221 C222 C223 67.40(14) y
C29 N21 C226 C227 -88.30(14) y
C22 N21 C226 C227 96.30(13) y
N21 C226 C227 C228 177.30(13) y
C226 C227 C228 C229 155.90(13) y
C227 C228 C229 C230 -171.80(13) y
C228 C229 C230 C231 -176.40(11) y
C229 C230 C231 C232 178.50(11) y
C230 C231 C232 C233 -64.90(19) y
C29 N21 C236 C237 -73(4) y
C22 N21 C236 C237 98(3) y
N21 C236 C237 C238 177(3) y
C236 C237 C238 C239 -80(3) y
C237 C238 C239 C240 -64.70(14) y
C238 C239 C240 C241 -175.30(11) y
C239 C240 C241 C242 174.70(13) y
C240 C241 C242 C243 176.70(15) y
C29 N21 C246 C247 -86(14) y
C22 N21 C246 C247 82(13) y
N21 C246 C247 C248 164(9) y
C246 C247 C248 C249 147(9) y
C247 C248 C249 C250 -157(5) y
C248 C249 C250 C251 -130(5) y
C249 C250 C251 C252 172(4) y
C250 C251 C252 C253 -79(6) y
C43 C31 C32 N31 -178.1(2) y
C43 C31 C32 C33 1.2(3) y
C39 N31 C32 C31 178.6(2) y
C316 N31 C32 C31 0.6(3) y
C39 N31 C32 C33 -0.8(2) y
C316 N31 C32 C33 -178.74(19) y
C31 C32 C33 C41 -1.2(3) y
N31 C32 C33 C41 178.16(18) y
C31 C32 C33 C34 -179.63(19) y
N31 C32 C33 C34 -0.2(2) y
C41 C33 C34 C35 0.7(4) y
C32 C33 C34 C35 178.9(2) y
C41 C33 C34 C39 -177.0(2) y
C32 C33 C34 C39 1.1(2) y
C39 C34 C35 C36 0.7(3) y
C33 C34 C35 C36 -176.8(2) y
C34 C35 C36 C37 -0.4(3) y
C35 C36 C37 C38 -0.5(3) y
C35 C36 C37 C310 179.1(2) y
C36 C37 C38 C39 1.1(3) y
C310 C37 C38 C39 -178.59(19) y
C32 N31 C39 C38 -178.1(2) y
C316 N31 C39 C38 -0.1(3) y
C32 N31 C39 C34 1.5(2) y
C316 N31 C39 C34 179.52(19) y
C37 C38 C39 N31 178.8(2) y
C37 C38 C39 C34 -0.7(3) y
C35 C34 C39 N31 -179.80(18) y
C33 C34 C39 N31 -1.7(2) y
C35 C34 C39 C38 -0.2(3) y
C33 C34 C39 C38 177.99(19) y
C38 C37 C310 C311 -146.6(2) y
C36 C37 C310 C311 33.8(3) y
C38 C37 C310 C315 33.2(3) y
C36 C37 C310 C315 -146.5(2) y
C315 C310 C311 C312 -0.8(3) y
C37 C310 C311 C312 178.9(2) y
C310 C311 C312 C313 0.8(4) y
C311 C312 C313 C314 -0.5(4) y
C312 C313 C314 C315 0.1(4) y
C313 C314 C315 C310 -0.1(4) y
C311 C310 C315 C314 0.5(4) y
C37 C310 C315 C314 -179.3(2) y
C39 N31 C316 C317 -82.1(3) y
C32 N31 C316 C317 95.5(2) y
N31 C316 C317 C318 173.2(2) y
C316 C317 C318 C319 -70.8(3) y
C317 C318 C319 C320 -67.9(4) y
C318 C319 C320 C321 -177.4(3) y
C319 C320 C321 C322 174.6(3) y
C320 C321 C322 C323 177.5(4) y
C32 C33 C41 C42 0.4(3) y
C34 C33 C41 C42 178.3(2) y
C33 C41 C42 N41 -178.7(2) y
C33 C41 C42 C43 0.3(3) y
C49 N41 C42 C41 -180.0(2) y
C426 N41 C42 C41 1.40(18) y
C446 N41 C42 C41 7.60(14) y
C436 N41 C42 C41 2.00(15) y
C416 N41 C42 C41 -6.6(6) y
C49 N41 C42 C43 0.9(2) y
C426 N41 C42 C43 -177.70(17) y
C446 N41 C42 C43 -171.50(14) y
C436 N41 C42 C43 -177.10(15) y
C416 N41 C42 C43 174.3(5) y
C32 C31 C43 C42 -0.4(3) y
C32 C31 C43 C44 179.3(2) y
C41 C42 C43 C31 -0.4(3) y
N41 C42 C43 C31 178.81(18) y
C41 C42 C43 C44 179.87(19) y
N41 C42 C43 C44 -1.0(2) y
C31 C43 C44 C45 1.9(4) y
C42 C43 C44 C45 -178.3(2) y
C31 C43 C44 C49 -179.1(2) y
C42 C43 C44 C49 0.6(2) y
C49 C44 C45 C46 -0.5(3) y
C43 C44 C45 C46 178.3(2) y
C44 C45 C46 C47 0.0(3) y
C45 C46 C47 C48 0.5(3) y
C45 C46 C47 C410 -178.2(2) y
C46 C47 C48 C49 -0.4(3) y
C410 C47 C48 C49 178.3(2) y
C42 N41 C49 C48 177.8(2) y
C426 N41 C49 C48 -3.30(15) y
C446 N41 C49 C48 -9.80(13) y
C436 N41 C49 C48 -4.30(15) y
C416 N41 C49 C48 4.4(6) y
C42 N41 C49 C44 -0.5(2) y
C426 N41 C49 C44 178.40(15) y
C446 N41 C49 C44 171.90(12) y
C436 N41 C49 C44 177.40(15) y
C416 N41 C49 C44 -174.0(5) y
C47 C48 C49 N41 -178.2(2) y
C47 C48 C49 C44 -0.1(3) y
C45 C44 C49 N41 179.07(18) y
C43 C44 C49 N41 -0.1(2) y
C45 C44 C49 C48 0.6(3) y
C43 C44 C49 C48 -178.56(19) y
C48 C47 C410 C415 35.4(4) y
C46 C47 C410 C415 -145.9(3) y
C48 C47 C410 C411 -145.5(2) y
C46 C47 C410 C411 33.2(3) y
C415 C410 C411 C412 -2.0(4) y
C47 C410 C411 C412 178.9(3) y
C410 C411 C412 C413 -0.2(5) y
C411 C412 C413 C414 3.0(6) y
C412 C413 C414 C415 -3.5(6) y
C413 C414 C415 C410 1.3(6) y
C411 C410 C415 C414 1.5(5) y
C47 C410 C415 C414 -179.4(3) y
C49 N41 C416 C417 78.70(12) y
C42 N41 C416 C417 -93.70(12) y
N41 C416 C417 C418 -172.40(13) y
C416 C417 C418 C419 74.70(13) y
C417 C418 C419 C420 67.2(9) y
C418 C419 C420 C421 177.8(7) y
C419 C420 C421 C422 -177.1(8) y
C420 C421 C422 C423 -177.1(9) y
C49 N41 C426 C427 85(2) y
C42 N41 C426 C427 -96(2) y
N41 C426 C427 C428 -177(2) y
C426 C427 C428 C429 -178(2) y
C427 C428 C429 C430 173(2) y
C428 C429 C430 C431 176.10(19) y
C429 C430 C431 C432 166.90(19) y
C430 C431 C432 C433 -58(3) y
C49 N41 C436 C437 92(5) y
C42 N41 C436 C437 -90(5) y
N41 C436 C437 C438 -159(4) y
C436 C437 C438 C439 174(4) y
C437 C438 C439 C440 158(2) y
C438 C439 C440 C441 -178(2) y
C439 C440 C441 C442 171.10(19) y
C440 C441 C442 C443 -71(3) y
C49 N41 C446 C447 89(4) y
C42 N41 C446 C447 -100(3) y
N41 C446 C447 C448 179(4) y
C446 C447 C448 C449 -172(3) y
C447 C448 C449 C450 -178(2) y
C448 C449 C450 C451 -167.20(19) y
C449 C450 C451 C452 -179.10(18) y
C450 C451 C452 C453 67(3) y
