#------------------------------------------------------------------------------
#$Date: 2026-02-18 01:14:55 +0100 (Wed 18 de Feb de 2026) $
#$Revision: 304497 $
#$URL: svn://www.crystallography.net/cod/cif/7/72/02/7720227.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_7720227
loop_
_publ_author_name
'Zhang, Guoqi'
'Mei, Haiyu'
'Kanina, Amy'
'Chocho, Marilyn'
'Hiyaev, Paulina'
'Cheng, Shu-Yuan'
'Neary, Michelle C.'
_publ_section_title
;
 Isomers of 2,2':6',2″-terpyridine and 2,6-dipyrazin-2-ylpyridine
 with aliphatic substituents: synthesis, coordination chemistry, and
 catalytic and anticancer activities.
;
_journal_issue                   7
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2855
_journal_page_last               2867
_journal_paper_doi               10.1039/d5dt02824h
_journal_volume                  55
_journal_year                    2026
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C19 H19 N3'
_chemical_formula_sum            'C19 H19 N3'
_chemical_formula_weight         289.37
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/1
_audit_update_record
;
2025-10-22 deposited with the CCDC.	2026-01-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 116.170(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   17.3665(12)
_cell_length_b                   10.9964(8)
_cell_length_c                   18.1432(13)
_cell_measurement_reflns_used    9089
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      32.25
_cell_measurement_theta_min      2.23
_cell_volume                     3109.6(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT-2014 (Sheldrick 2014)'
_diffrn_ambient_temperature      130(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0570
_diffrn_reflns_av_unetI/netI     0.0470
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            177666
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.325
_diffrn_reflns_theta_min         1.251
_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_T_max  0.7463
_exptl_absorpt_correction_T_min  0.7061
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.236
_exptl_crystal_description       block
_exptl_crystal_F_000             1232
_exptl_crystal_size_max          0.560
_exptl_crystal_size_mid          0.480
_exptl_crystal_size_min          0.440
_refine_diff_density_max         0.678
_refine_diff_density_min         -0.401
_refine_diff_density_rms         0.073
_refine_ls_abs_structure_details
; 
 Refined as an inversion twin. 
;
_refine_ls_abs_structure_Flack   0(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     843
_refine_ls_number_reflns         21847
_refine_ls_number_restraints     337
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.1101
_refine_ls_R_factor_gt           0.0669
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0861P)²+2.6277P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1710
_refine_ls_wR_factor_ref         0.2017
_reflns_Friedel_coverage         0.899
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.977
_reflns_number_gt                15383
_reflns_number_total             21847
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt02824h2.cif
_cod_data_source_block           gz811d
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7720227
_shelx_shelxl_version_number     2019/1
_shelx_space_group_comment
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
_shelx_estimated_absorpt_t_min   0.960
_shelx_estimated_absorpt_t_max   0.968
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N11 N 0.5053(3) 1.4664(4) 0.1041(3) 0.0318(9) Uani 1 1 d . . . . .
N12 N 0.4427(2) 1.0166(3) 0.1132(2) 0.0203(7) Uani 1 1 d . . . . .
N13 N 0.8089(2) 0.6801(4) 0.1530(3) 0.0303(8) Uani 1 1 d . . . . .
C111 C 0.5602(3) 1.3993(5) 0.0861(4) 0.0371(12) Uani 1 1 d . . . . .
H11A H 0.598509 1.442092 0.070906 0.045 Uiso 1 1 calc R U . . .
C112 C 0.5651(3) 1.2742(5) 0.0881(4) 0.0319(11) Uani 1 1 d . . . . .
H11B H 0.606265 1.233521 0.075829 0.038 Uiso 1 1 calc R U . . .
C113 C 0.5088(2) 1.2086(4) 0.1084(3) 0.0190(8) Uani 1 1 d . . . . .
C114 C 0.4507(3) 1.2741(5) 0.1253(4) 0.0357(12) Uani 1 1 d . . . . .
H11C H 0.410679 1.233217 0.139178 0.043 Uiso 1 1 calc R U . . .
C115 C 0.4511(4) 1.4010(5) 0.1217(5) 0.0435(15) Uani 1 1 d . . . . .
H11D H 0.409700 1.443646 0.132651 0.052 Uiso 1 1 calc R U . . .
C121 C 0.5115(2) 1.0736(4) 0.1136(3) 0.0180(8) Uani 1 1 d . . . . .
C122 C 0.5838(2) 1.0098(4) 0.1202(3) 0.0190(8) Uani 1 1 d . . . . .
H12A H 0.631853 1.052315 0.121159 0.023 Uiso 1 1 calc R U . . .
C123 C 0.5849(2) 0.8839(4) 0.1253(3) 0.0196(8) Uani 1 1 d . . . . .
C124 C 0.5136(2) 0.8249(4) 0.1249(3) 0.0194(7) Uani 1 1 d . . . . .
H12B H 0.512692 0.738780 0.128766 0.023 Uiso 1 1 calc R U . . .
C125 C 0.4434(3) 0.8939(4) 0.1187(3) 0.0184(7) Uani 1 1 d . . . . .
C126 C 0.3625(2) 0.8363(4) 0.1171(2) 0.0192(7) Uani 1 1 d . . . . .
C127 C 0.3486(3) 0.8882(5) 0.1887(3) 0.0310(10) Uani 1 1 d . . . . .
H12C H 0.293921 0.858673 0.185255 0.047 Uiso 1 1 calc R U . . .
H12D H 0.347611 0.977225 0.185786 0.047 Uiso 1 1 calc R U . . .
H12E H 0.395521 0.861955 0.240729 0.047 Uiso 1 1 calc R U . . .
C128 C 0.3676(3) 0.6987(4) 0.1240(3) 0.0304(10) Uani 1 1 d . . . . .
H12F H 0.315189 0.667071 0.124731 0.046 Uiso 1 1 calc R U . . .
H12G H 0.417377 0.675390 0.174818 0.046 Uiso 1 1 calc R U . . .
H12H H 0.373550 0.664718 0.076812 0.046 Uiso 1 1 calc R U . . .
C129 C 0.2861(2) 0.8728(5) 0.0366(3) 0.0281(9) Uani 1 1 d . . . . .
H12I H 0.233226 0.839250 0.035288 0.042 Uiso 1 1 calc R U . . .
H12J H 0.294304 0.840729 -0.009824 0.042 Uiso 1 1 calc R U . . .
H12K H 0.281965 0.961619 0.032918 0.042 Uiso 1 1 calc R U . . .
C131 C 0.8144(3) 0.7949(4) 0.1804(3) 0.0274(9) Uani 1 1 d . . . . .
H13A H 0.869614 0.830999 0.207417 0.033 Uiso 1 1 calc R U . . .
C132 C 0.7437(2) 0.8632(4) 0.1712(3) 0.0221(8) Uani 1 1 d . . . . .
H13B H 0.751514 0.944093 0.191711 0.027 Uiso 1 1 calc R U . . .
C133 C 0.6612(2) 0.8147(4) 0.1323(2) 0.0197(7) Uani 1 1 d . . . . .
C134 C 0.6552(3) 0.6957(4) 0.1030(3) 0.0264(9) Uani 1 1 d . . . . .
H13C H 0.600927 0.657003 0.075490 0.032 Uiso 1 1 calc R U . . .
C135 C 0.7294(3) 0.6353(5) 0.1146(3) 0.0325(10) Uani 1 1 d . . . . .
H13D H 0.723473 0.555028 0.093427 0.039 Uiso 1 1 calc R U . . .
N21 N 0.4473(2) 0.0344(4) 0.3799(2) 0.0254(8) Uani 1 1 d . . . . .
N22 N 0.38554(19) 0.4827(3) 0.3894(2) 0.0163(6) Uani 1 1 d . . . . .
N23 N 0.7100(2) 0.8183(4) 0.3401(2) 0.0255(7) Uani 1 1 d . . . . .
C211 C 0.4841(3) 0.0966(4) 0.3408(3) 0.0251(9) Uani 1 1 d . . . . .
H21A H 0.510205 0.052182 0.312951 0.030 Uiso 1 1 calc R U . . .
C212 C 0.4863(3) 0.2232(4) 0.3386(3) 0.0231(8) Uani 1 1 d . . . . .
H21B H 0.513956 0.263267 0.310508 0.028 Uiso 1 1 calc R U . . .
C213 C 0.4475(2) 0.2903(4) 0.3781(2) 0.0159(7) Uani 1 1 d . . . . .
C214 C 0.4081(3) 0.2267(4) 0.4176(3) 0.0241(8) Uani 1 1 d . . . . .
H21C H 0.380384 0.268434 0.445101 0.029 Uiso 1 1 calc R U . . .
C215 C 0.4097(3) 0.0993(4) 0.4164(3) 0.0265(9) Uani 1 1 d . . . . .
H21D H 0.382095 0.056619 0.443623 0.032 Uiso 1 1 calc R U . . .
C221 C 0.4483(2) 0.4258(4) 0.3782(2) 0.0158(7) Uani 1 1 d . . . . .
C222 C 0.5117(2) 0.4883(4) 0.3665(2) 0.0168(7) Uani 1 1 d . . . . .
H22A H 0.555581 0.445505 0.359558 0.020 Uiso 1 1 calc R U . . .
C223 C 0.5096(2) 0.6163(3) 0.3651(2) 0.0147(7) Uani 1 1 d . . . . .
C224 C 0.4438(2) 0.6749(4) 0.3754(2) 0.0153(7) Uani 1 1 d . . . . .
H22B H 0.440257 0.761171 0.373817 0.018 Uiso 1 1 calc R U . . .
C225 C 0.3833(2) 0.6059(3) 0.3880(2) 0.0150(7) Uani 1 1 d . . . . .
C226 C 0.3077(2) 0.6636(4) 0.3962(2) 0.0180(7) Uani 1 1 d . . . . .
C227 C 0.3171(3) 0.7997(4) 0.4096(3) 0.0312(10) Uani 1 1 d . . . . .
H22C H 0.370249 0.817283 0.458901 0.047 Uiso 1 1 calc R U . . .
H22D H 0.268051 0.831197 0.416817 0.047 Uiso 1 1 calc R U . . .
H22E H 0.319064 0.838698 0.361938 0.047 Uiso 1 1 calc R U . . .
C228 C 0.2272(2) 0.6358(5) 0.3153(3) 0.0293(9) Uani 1 1 d . . . . .
H22F H 0.233793 0.672284 0.269097 0.044 Uiso 1 1 calc R U . . .
H22G H 0.176447 0.669999 0.318041 0.044 Uiso 1 1 calc R U . . .
H22H H 0.220440 0.547601 0.307482 0.044 Uiso 1 1 calc R U . . .
C229 C 0.2976(3) 0.6043(5) 0.4682(3) 0.0264(9) Uani 1 1 d . . . . .
H22I H 0.349297 0.619148 0.519343 0.040 Uiso 1 1 calc R U . . .
H22J H 0.289123 0.516534 0.458726 0.040 Uiso 1 1 calc R U . . .
H22K H 0.247749 0.639507 0.472273 0.040 Uiso 1 1 calc R U . . .
C231 C 0.6897(3) 0.7034(4) 0.3119(3) 0.0220(8) Uani 1 1 d . . . . .
H23A H 0.721926 0.666695 0.287007 0.026 Uiso 1 1 calc R U . . .
C232 C 0.6252(2) 0.6360(4) 0.3170(2) 0.0199(7) Uani 1 1 d . . . . .
H23B H 0.613542 0.555832 0.295349 0.024 Uiso 1 1 calc R U . . .
C233 C 0.5770(2) 0.6865(3) 0.3543(2) 0.0161(7) Uani 1 1 d . . . . .
C234 C 0.5964(3) 0.8069(4) 0.3820(2) 0.0202(8) Uani 1 1 d . . . . .
H23C H 0.564444 0.846915 0.405962 0.024 Uiso 1 1 calc R U . . .
C235 C 0.6625(3) 0.8669(4) 0.3742(3) 0.0224(8) Uani 1 1 d . . . . .
H23D H 0.675000 0.947812 0.394341 0.027 Uiso 1 1 calc R U . . .
N31 N 1.0456(2) 0.9646(4) 0.1230(3) 0.0288(9) Uani 1 1 d . . . . .
N32 N 1.1092(2) 0.5153(4) 0.1151(2) 0.0213(7) Uani 1 1 d . . . . .
N33 N 0.7839(2) 0.1766(4) 0.1575(2) 0.0260(8) Uani 1 1 d . . . . .
C311 C 1.0140(3) 0.9005(5) 0.1670(3) 0.0290(9) Uani 1 1 d . . . . .
H31A H 0.991720 0.944334 0.198424 0.035 Uiso 1 1 calc R U . . .
C312 C 1.0123(3) 0.7746(4) 0.1690(3) 0.0261(9) Uani 1 1 d . . . . .
H31B H 0.988053 0.734348 0.200223 0.031 Uiso 1 1 calc R U . . .
C313 C 1.0461(2) 0.7072(4) 0.1251(3) 0.0193(8) Uani 1 1 d . . . . .
C314 C 1.0809(3) 0.7734(5) 0.0810(3) 0.0298(10) Uani 1 1 d . . . . .
H31C H 1.106198 0.732043 0.051160 0.036 Uiso 1 1 calc R U . . .
C315 C 1.0783(3) 0.8987(5) 0.0808(3) 0.0337(11) Uani 1 1 d . . . . .
H31D H 1.100977 0.941119 0.049149 0.040 Uiso 1 1 calc R U . . .
C321 C 1.0461(2) 0.5728(4) 0.1259(3) 0.0200(8) Uani 1 1 d . . . . .
C322 C 0.9823(2) 0.5081(4) 0.1369(3) 0.0196(8) Uani 1 1 d . . . . .
H32A H 0.937745 0.549978 0.143339 0.024 Uiso 1 1 calc R U . . .
C323 C 0.9853(2) 0.3825(4) 0.1383(2) 0.0199(8) Uani 1 1 d . . . . .
C324 C 1.0506(2) 0.3250(4) 0.1279(2) 0.0187(8) Uani 1 1 d . . . . .
H32B H 1.053662 0.238676 0.128827 0.022 Uiso 1 1 calc R U . . .
C325 C 1.1115(2) 0.3923(4) 0.1161(3) 0.0182(8) Uani 1 1 d . . . . .
C326 C 1.1870(2) 0.3341(4) 0.1078(2) 0.0206(8) Uani 1 1 d . . . . .
C327 C 1.1767(3) 0.1957(5) 0.0944(4) 0.0408(12) Uani 1 1 d . . . . .
H32C H 1.178608 0.156755 0.143732 0.061 Uiso 1 1 calc R U . . .
H32D H 1.223470 0.164123 0.083456 0.061 Uiso 1 1 calc R U . . .
H32E H 1.121595 0.178110 0.047457 0.061 Uiso 1 1 calc R U . . .
C328 C 1.1980(3) 0.3902(5) 0.0361(3) 0.0322(10) Uani 1 1 d . . . . .
H32F H 1.207656 0.477904 0.045059 0.048 Uiso 1 1 calc R U . . .
H32G H 1.146066 0.375929 -0.015012 0.048 Uiso 1 1 calc R U . . .
H32H H 1.247307 0.352847 0.032220 0.048 Uiso 1 1 calc R U . . .
C329 C 1.2676(2) 0.3585(6) 0.1882(3) 0.0352(11) Uani 1 1 d . . . . .
H32I H 1.277735 0.446357 0.195285 0.053 Uiso 1 1 calc R U . . .
H32J H 1.317106 0.318839 0.186158 0.053 Uiso 1 1 calc R U . . .
H32K H 1.259210 0.326003 0.234432 0.053 Uiso 1 1 calc R U . . .
C331 C 0.8022(3) 0.2899(4) 0.1851(3) 0.0238(8) Uani 1 1 d . . . . .
H33A H 0.768217 0.326025 0.208383 0.029 Uiso 1 1 calc R U . . .
C332 C 0.8677(2) 0.3590(5) 0.1822(2) 0.0220(7) Uani 1 1 d . . . . .
H33B H 0.878311 0.439239 0.203808 0.026 Uiso 1 1 calc R U . . .
C333 C 0.9178(2) 0.3098(4) 0.1473(2) 0.0210(8) Uani 1 1 d . . . . .
C334 C 0.9000(3) 0.1899(4) 0.1194(3) 0.0266(9) Uani 1 1 d . . . . .
H33C H 0.933230 0.150863 0.096445 0.032 Uiso 1 1 calc R U . . .
C335 C 0.8332(3) 0.1284(5) 0.1255(3) 0.0293(10) Uani 1 1 d . . . . .
H33D H 0.821767 0.047195 0.105717 0.035 Uiso 1 1 calc R U . . .
N42 N 1.0515(2) -0.0174(3) 0.3889(2) 0.0172(6) Uani 1 1 d . . . . .
N43 N 0.6823(2) 0.3155(4) 0.3419(2) 0.0275(8) Uani 1 1 d . . . . .
N41 N 0.9854(9) -0.4666(12) 0.3891(15) 0.026(4) Uani 0.665(13) 1 d D U P A 1
C411 C 0.9323(5) -0.4028(6) 0.4116(7) 0.0237(17) Uani 0.665(13) 1 d D U P A 1
H41A H 0.896065 -0.446899 0.428779 0.028 Uiso 0.665(13) 1 calc R U P A 1
C412 C 0.9279(5) -0.2754(6) 0.4109(6) 0.0206(13) Uani 0.665(13) 1 d D U P A 1
H41B H 0.886563 -0.235479 0.423301 0.025 Uiso 0.665(13) 1 calc R U P A 1
C413 C 0.985(2) -0.2077(14) 0.392(4) 0.0131(9) Uani 0.665(13) 1 d D U P A 1
C414 C 1.0536(9) -0.2726(12) 0.3927(10) 0.029(3) Uani 0.665(13) 1 d D U P A 1
H41C H 1.101578 -0.231281 0.392547 0.034 Uiso 0.665(13) 1 calc R U P A 1
C415 C 1.0514(8) -0.3986(12) 0.3937(10) 0.034(3) Uani 0.665(13) 1 d D U P A 1
H41D H 1.101146 -0.440380 0.398142 0.041 Uiso 0.665(13) 1 calc R U P A 1
N41A N 0.9931(18) -0.464(2) 0.403(3) 0.018(4) Uani 0.335(13) 1 d D U P A 2
C41A C 0.9159(8) -0.4073(11) 0.3738(11) 0.027(3) Uani 0.335(13) 1 d D U P A 2
H41E H 0.864590 -0.453835 0.353298 0.033 Uiso 0.335(13) 1 calc R U P A 2
C41B C 0.9118(9) -0.2809(9) 0.3743(10) 0.0206(13) Uani 0.335(13) 1 d D U P A 2
H41F H 0.859224 -0.241590 0.363631 0.025 Uiso 0.335(13) 1 calc R U P A 2
C41C C 0.985(4) -0.212(3) 0.391(9) 0.0131(9) Uani 0.335(13) 1 d D U P A 2
C41D C 1.0427(19) -0.277(2) 0.373(2) 0.029(3) Uani 0.335(13) 1 d D U P A 2
H41G H 1.084205 -0.236168 0.361007 0.034 Uiso 0.335(13) 1 calc R U P A 2
C41E C 1.0397(16) -0.403(2) 0.3715(17) 0.024(4) Uani 0.335(13) 1 d D U P A 2
H41H H 1.070847 -0.447364 0.348529 0.028 Uiso 0.335(13) 1 calc R U P A 2
C421 C 0.9817(2) -0.0742(3) 0.3875(2) 0.0138(7) Uani 1 1 d . . . . .
C422 C 0.9089(2) -0.0115(3) 0.3808(3) 0.0156(7) Uani 1 1 d . . . . .
H42A H 0.860905 -0.054276 0.379818 0.019 Uiso 1 1 calc R U . . .
C423 C 0.9079(2) 0.1149(3) 0.3754(2) 0.0159(7) Uani 1 1 d . . . . .
C424 C 0.9802(2) 0.1733(4) 0.3771(3) 0.0195(7) Uani 1 1 d . . . . .
H42B H 0.981184 0.259448 0.373431 0.023 Uiso 1 1 calc R U . . .
C425 C 1.0508(2) 0.1055(4) 0.3841(3) 0.0191(8) Uani 1 1 d . . . . .
C426 C 1.1323(2) 0.1601(4) 0.3862(3) 0.0206(7) Uani 1 1 d . . . . .
C427 C 1.1277(3) 0.3000(5) 0.3811(4) 0.0363(11) Uani 1 1 d . . . . .
H42C H 1.116631 0.332008 0.425922 0.054 Uiso 1 1 calc R U . . .
H42D H 1.081227 0.324596 0.328302 0.054 Uiso 1 1 calc R U . . .
H42E H 1.182291 0.332248 0.385829 0.054 Uiso 1 1 calc R U . . .
C428 C 1.2091(2) 0.1234(4) 0.4667(3) 0.0261(9) Uani 1 1 d . . . . .
H42F H 1.215848 0.034836 0.468494 0.039 Uiso 1 1 calc R U . . .
H42G H 1.199160 0.150087 0.513366 0.039 Uiso 1 1 calc R U . . .
H42H H 1.261318 0.161925 0.469768 0.039 Uiso 1 1 calc R U . . .
C429 C 1.1468(3) 0.1112(5) 0.3141(3) 0.0306(10) Uani 1 1 d . . . . .
H42I H 1.155167 0.022927 0.319583 0.046 Uiso 1 1 calc R U . . .
H42J H 1.197835 0.149602 0.314312 0.046 Uiso 1 1 calc R U . . .
H42K H 1.096685 0.129816 0.262347 0.046 Uiso 1 1 calc R U . . .
C431 C 0.6782(2) 0.2010(4) 0.3148(3) 0.0218(8) Uani 1 1 d . . . . .
H43A H 0.623188 0.164608 0.286853 0.026 Uiso 1 1 calc R U . . .
C432 C 0.7494(2) 0.1323(4) 0.3252(2) 0.0184(7) Uani 1 1 d . . . . .
H43B H 0.742694 0.051574 0.304564 0.022 Uiso 1 1 calc R U . . .
C433 C 0.8308(2) 0.1836(3) 0.3664(2) 0.0167(7) Uani 1 1 d . . . . .
C434 C 0.8357(3) 0.3019(4) 0.3954(3) 0.0238(8) Uani 1 1 d . . . . .
H43C H 0.889863 0.340549 0.423554 0.029 Uiso 1 1 calc R U . . .
C435 C 0.7609(3) 0.3629(5) 0.3828(3) 0.0254(8) Uani 1 1 d . . . . .
H43D H 0.765784 0.442771 0.404326 0.030 Uiso 1 1 calc R U . . .
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
C115 N11 C111 114.3(5) . . ?
C121 N12 C125 119.0(3) . . ?
C135 N13 C131 115.3(4) . . ?
N11 C111 C112 125.4(5) . . ?
N11 C111 H11A 117.3 . . ?
C112 C111 H11A 117.3 . . ?
C111 C112 C113 118.9(4) . . ?
C111 C112 H11B 120.5 . . ?
C113 C112 H11B 120.5 . . ?
C114 C113 C112 117.2(4) . . ?
C114 C113 C121 120.8(4) . . ?
C112 C113 C121 122.0(4) . . ?
C113 C114 C115 119.4(4) . . ?
C113 C114 H11C 120.3 . . ?
C115 C114 H11C 120.3 . . ?
N11 C115 C114 124.7(5) . . ?
N11 C115 H11D 117.6 . . ?
C114 C115 H11D 117.6 . . ?
N12 C121 C122 121.9(4) . . ?
N12 C121 C113 117.5(4) . . ?
C122 C121 C113 120.6(4) . . ?
C123 C122 C121 119.5(4) . . ?
C123 C122 H12A 120.2 . . ?
C121 C122 H12A 120.2 . . ?
C122 C123 C124 118.5(4) . . ?
C122 C123 C133 120.2(3) . . ?
C124 C123 C133 121.3(4) . . ?
C123 C124 C125 119.2(4) . . ?
C123 C124 H12B 120.4 . . ?
C125 C124 H12B 120.4 . . ?
N12 C125 C124 121.8(4) . . ?
N12 C125 C126 115.6(3) . . ?
C124 C125 C126 122.5(4) . . ?
C128 C126 C129 109.5(4) . . ?
C128 C126 C127 109.1(4) . . ?
C129 C126 C127 108.5(3) . . ?
C128 C126 C125 113.0(3) . . ?
C129 C126 C125 108.1(3) . . ?
C127 C126 C125 108.4(3) . . ?
C126 C127 H12C 109.5 . . ?
C126 C127 H12D 109.5 . . ?
H12C C127 H12D 109.5 . . ?
C126 C127 H12E 109.5 . . ?
H12C C127 H12E 109.5 . . ?
H12D C127 H12E 109.5 . . ?
C126 C128 H12F 109.5 . . ?
C126 C128 H12G 109.5 . . ?
H12F C128 H12G 109.5 . . ?
C126 C128 H12H 109.5 . . ?
H12F C128 H12H 109.5 . . ?
H12G C128 H12H 109.5 . . ?
C126 C129 H12I 109.5 . . ?
C126 C129 H12J 109.5 . . ?
H12I C129 H12J 109.5 . . ?
C126 C129 H12K 109.5 . . ?
H12I C129 H12K 109.5 . . ?
H12J C129 H12K 109.5 . . ?
N13 C131 C132 123.4(4) . . ?
N13 C131 H13A 118.3 . . ?
C132 C131 H13A 118.3 . . ?
C131 C132 C133 120.8(4) . . ?
C131 C132 H13B 119.6 . . ?
C133 C132 H13B 119.6 . . ?
C132 C133 C134 116.0(4) . . ?
C132 C133 C123 121.8(4) . . ?
C134 C133 C123 122.2(4) . . ?
C135 C134 C133 118.9(4) . . ?
C135 C134 H13C 120.5 . . ?
C133 C134 H13C 120.5 . . ?
N13 C135 C134 125.6(5) . . ?
N13 C135 H13D 117.2 . . ?
C134 C135 H13D 117.2 . . ?
C215 N21 C211 116.6(4) . . ?
C221 N22 C225 118.6(3) . . ?
C235 N23 C231 115.9(3) . . ?
N21 C211 C212 123.6(4) . . ?
N21 C211 H21A 118.2 . . ?
C212 C211 H21A 118.2 . . ?
C213 C212 C211 119.3(4) . . ?
C213 C212 H21B 120.3 . . ?
C211 C212 H21B 120.3 . . ?
C214 C213 C212 117.5(4) . . ?
C214 C213 C221 120.9(4) . . ?
C212 C213 C221 121.6(4) . . ?
C213 C214 C215 118.7(4) . . ?
C213 C214 H21C 120.6 . . ?
C215 C214 H21C 120.6 . . ?
N21 C215 C214 124.3(4) . . ?
N21 C215 H21D 117.8 . . ?
C214 C215 H21D 117.8 . . ?
N22 C221 C222 122.7(4) . . ?
N22 C221 C213 117.1(3) . . ?
C222 C221 C213 120.1(3) . . ?
C221 C222 C223 118.7(3) . . ?
C221 C222 H22A 120.6 . . ?
C223 C222 H22A 120.6 . . ?
C224 C223 C222 118.5(3) . . ?
C224 C223 C233 121.1(3) . . ?
C222 C223 C233 120.4(3) . . ?
C223 C224 C225 119.4(4) . . ?
C223 C224 H22B 120.3 . . ?
C225 C224 H22B 120.3 . . ?
N22 C225 C224 122.0(3) . . ?
N22 C225 C226 115.7(3) . . ?
C224 C225 C226 122.2(3) . . ?
C227 C226 C225 113.1(3) . . ?
C227 C226 C229 109.0(4) . . ?
C225 C226 C229 109.4(3) . . ?
C227 C226 C228 109.6(4) . . ?
C225 C226 C228 106.4(3) . . ?
C229 C226 C228 109.1(3) . . ?
C226 C227 H22C 109.5 . . ?
C226 C227 H22D 109.5 . . ?
H22C C227 H22D 109.5 . . ?
C226 C227 H22E 109.5 . . ?
H22C C227 H22E 109.5 . . ?
H22D C227 H22E 109.5 . . ?
C226 C228 H22F 109.5 . . ?
C226 C228 H22G 109.5 . . ?
H22F C228 H22G 109.5 . . ?
C226 C228 H22H 109.5 . . ?
H22F C228 H22H 109.5 . . ?
H22G C228 H22H 109.5 . . ?
C226 C229 H22I 109.5 . . ?
C226 C229 H22J 109.5 . . ?
H22I C229 H22J 109.5 . . ?
C226 C229 H22K 109.5 . . ?
H22I C229 H22K 109.5 . . ?
H22J C229 H22K 109.5 . . ?
N23 C231 C232 124.1(3) . . ?
N23 C231 H23A 117.9 . . ?
C232 C231 H23A 117.9 . . ?
C231 C232 C233 119.6(4) . . ?
C231 C232 H23B 120.2 . . ?
C233 C232 H23B 120.2 . . ?
C232 C233 C234 116.5(3) . . ?
C232 C233 C223 122.1(3) . . ?
C234 C233 C223 121.4(3) . . ?
C235 C234 C233 119.4(3) . . ?
C235 C234 H23C 120.3 . . ?
C233 C234 H23C 120.3 . . ?
N23 C235 C234 124.3(4) . . ?
N23 C235 H23D 117.8 . . ?
C234 C235 H23D 117.8 . . ?
C315 N31 C311 116.0(5) . . ?
C321 N32 C325 119.0(3) . . ?
C331 N33 C335 116.4(4) . . ?
N31 C311 C312 123.9(5) . . ?
N31 C311 H31A 118.1 . . ?
C312 C311 H31A 118.1 . . ?
C311 C312 C313 119.7(4) . . ?
C311 C312 H31B 120.1 . . ?
C313 C312 H31B 120.1 . . ?
C312 C313 C314 116.6(4) . . ?
C312 C313 C321 121.6(4) . . ?
C314 C313 C321 121.8(4) . . ?
C315 C314 C313 119.9(5) . . ?
C315 C314 H31C 120.1 . . ?
C313 C314 H31C 120.1 . . ?
N31 C315 C314 123.9(5) . . ?
N31 C315 H31D 118.1 . . ?
C314 C315 H31D 118.1 . . ?
N32 C321 C322 121.7(4) . . ?
N32 C321 C313 117.5(4) . . ?
C322 C321 C313 120.8(4) . . ?
C323 C322 C321 118.9(4) . . ?
C323 C322 H32A 120.6 . . ?
C321 C322 H32A 120.6 . . ?
C322 C323 C324 118.8(4) . . ?
C322 C323 C333 120.9(3) . . ?
C324 C323 C333 120.2(4) . . ?
C325 C324 C323 120.4(4) . . ?
C325 C324 H32B 119.8 . . ?
C323 C324 H32B 119.8 . . ?
N32 C325 C324 121.2(4) . . ?
N32 C325 C326 116.0(3) . . ?
C324 C325 C326 122.7(4) . . ?
C328 C326 C325 110.5(4) . . ?
C328 C326 C329 109.6(4) . . ?
C325 C326 C329 107.2(3) . . ?
C328 C326 C327 108.4(4) . . ?
C325 C326 C327 112.6(4) . . ?
C329 C326 C327 108.5(4) . . ?
C326 C327 H32C 109.5 . . ?
C326 C327 H32D 109.5 . . ?
H32C C327 H32D 109.5 . . ?
C326 C327 H32E 109.5 . . ?
H32C C327 H32E 109.5 . . ?
H32D C327 H32E 109.5 . . ?
C326 C328 H32F 109.5 . . ?
C326 C328 H32G 109.5 . . ?
H32F C328 H32G 109.5 . . ?
C326 C328 H32H 109.5 . . ?
H32F C328 H32H 109.5 . . ?
H32G C328 H32H 109.5 . . ?
C326 C329 H32I 109.5 . . ?
C326 C329 H32J 109.5 . . ?
H32I C329 H32J 109.5 . . ?
C326 C329 H32K 109.5 . . ?
H32I C329 H32K 109.5 . . ?
H32J C329 H32K 109.5 . . ?
N33 C331 C332 124.2(4) . . ?
N33 C331 H33A 117.9 . . ?
C332 C331 H33A 117.9 . . ?
C331 C332 C333 119.5(4) . . ?
C331 C332 H33B 120.3 . . ?
C333 C332 H33B 120.3 . . ?
C332 C333 C334 116.7(4) . . ?
C332 C333 C323 121.5(4) . . ?
C334 C333 C323 121.8(4) . . ?
C335 C334 C333 119.3(4) . . ?
C335 C334 H33C 120.3 . . ?
C333 C334 H33C 120.3 . . ?
N33 C335 C334 123.9(5) . . ?
N33 C335 H33D 118.0 . . ?
C334 C335 H33D 118.0 . . ?
C421 N42 C425 118.4(3) . . ?
C435 N43 C431 116.4(4) . . ?
C415 N41 C411 111.6(13) . . ?
N41 C411 C412 123.8(8) . . ?
N41 C411 H41A 118.1 . . ?
C412 C411 H41A 118.1 . . ?
C413 C412 C411 119.6(8) . . ?
C413 C412 H41B 120.2 . . ?
C411 C412 H41B 120.2 . . ?
C414 C413 C412 115.0(19) . . ?
C414 C413 C421 121.7(10) . . ?
C412 C413 C421 122.2(12) . . ?
C415 C414 C413 119.1(10) . . ?
C415 C414 H41C 120.5 . . ?
C413 C414 H41C 120.5 . . ?
N41 C415 C414 125.8(11) . . ?
N41 C415 H41D 117.1 . . ?
C414 C415 H41D 117.1 . . ?
C41E N41A C41A 106(2) . . ?
N41A C41A C41B 120.2(16) . . ?
N41A C41A H41E 119.9 . . ?
C41B C41A H41E 119.9 . . ?
C41A C41B C41C 120.0(19) . . ?
C41A C41B H41F 120.0 . . ?
C41C C41B H41F 120.0 . . ?
C41D C41C C41B 111(3) . . ?
C41D C41C C421 122(3) . . ?
C41B C41C C421 121(3) . . ?
C41C C41D C41E 120(2) . . ?
C41C C41D H41G 120.1 . . ?
C41E C41D H41G 120.1 . . ?
N41A C41E C41D 121(2) . . ?
N41A C41E H41H 119.4 . . ?
C41D C41E H41H 119.4 . . ?
N42 C421 C422 122.9(3) . . ?
N42 C421 C413 116.6(6) . . ?
C422 C421 C413 120.5(6) . . ?
N42 C421 C41C 116.1(10) . . ?
C422 C421 C41C 121.0(10) . . ?
C423 C422 C421 118.7(3) . . ?
C423 C422 H42A 120.6 . . ?
C421 C422 H42A 120.6 . . ?
C422 C423 C424 118.3(3) . . ?
C422 C423 C433 119.9(3) . . ?
C424 C423 C433 121.8(3) . . ?
C425 C424 C423 120.1(4) . . ?
C425 C424 H42B 119.9 . . ?
C423 C424 H42B 119.9 . . ?
N42 C425 C424 121.6(4) . . ?
N42 C425 C426 114.1(3) . . ?
C424 C425 C426 124.2(4) . . ?
C425 C426 C429 109.9(3) . . ?
C425 C426 C428 109.1(3) . . ?
C429 C426 C428 108.6(3) . . ?
C425 C426 C427 111.6(3) . . ?
C429 C426 C427 108.8(4) . . ?
C428 C426 C427 108.7(4) . . ?
C426 C427 H42C 109.5 . . ?
C426 C427 H42D 109.5 . . ?
H42C C427 H42D 109.5 . . ?
C426 C427 H42E 109.5 . . ?
H42C C427 H42E 109.5 . . ?
H42D C427 H42E 109.5 . . ?
C426 C428 H42F 109.5 . . ?
C426 C428 H42G 109.5 . . ?
H42F C428 H42G 109.5 . . ?
C426 C428 H42H 109.5 . . ?
H42F C428 H42H 109.5 . . ?
H42G C428 H42H 109.5 . . ?
C426 C429 H42I 109.5 . . ?
C426 C429 H42J 109.5 . . ?
H42I C429 H42J 109.5 . . ?
C426 C429 H42K 109.5 . . ?
H42I C429 H42K 109.5 . . ?
H42J C429 H42K 109.5 . . ?
N43 C431 C432 124.1(4) . . ?
N43 C431 H43A 118.0 . . ?
C432 C431 H43A 118.0 . . ?
C431 C432 C433 118.9(4) . . ?
C431 C432 H43B 120.5 . . ?
C433 C432 H43B 120.5 . . ?
C434 C433 C432 117.4(3) . . ?
C434 C433 C423 122.2(3) . . ?
C432 C433 C423 120.4(3) . . ?
C435 C434 C433 119.5(4) . . ?
C435 C434 H43C 120.3 . . ?
C433 C434 H43C 120.3 . . ?
N43 C435 C434 123.7(4) . . ?
N43 C435 H43D 118.2 . . ?
C434 C435 H43D 118.2 . . ?
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
N11 C115 1.331(7) . ?
N11 C111 1.353(6) . ?
N12 C121 1.345(5) . ?
N12 C125 1.353(6) . ?
N13 C135 1.336(6) . ?
N13 C131 1.344(6) . ?
C111 C112 1.378(7) . ?
C111 H11A 0.9500 . ?
C112 C113 1.388(6) . ?
C112 H11B 0.9500 . ?
C113 C114 1.380(6) . ?
C113 C121 1.487(6) . ?
C114 C115 1.397(8) . ?
C114 H11C 0.9500 . ?
C115 H11D 0.9500 . ?
C121 C122 1.397(5) . ?
C122 C123 1.387(6) . ?
C122 H12A 0.9500 . ?
C123 C124 1.396(5) . ?
C123 C133 1.483(5) . ?
C124 C125 1.397(5) . ?
C124 H12B 0.9500 . ?
C125 C126 1.531(5) . ?
C126 C128 1.518(6) . ?
C126 C129 1.531(6) . ?
C126 C127 1.531(6) . ?
C127 H12C 0.9800 . ?
C127 H12D 0.9800 . ?
C127 H12E 0.9800 . ?
C128 H12F 0.9800 . ?
C128 H12G 0.9800 . ?
C128 H12H 0.9800 . ?
C129 H12I 0.9800 . ?
C129 H12J 0.9800 . ?
C129 H12K 0.9800 . ?
C131 C132 1.386(6) . ?
C131 H13A 0.9500 . ?
C132 C133 1.394(5) . ?
C132 H13B 0.9500 . ?
C133 C134 1.400(6) . ?
C134 C135 1.381(6) . ?
C134 H13C 0.9500 . ?
C135 H13D 0.9500 . ?
N21 C215 1.325(6) . ?
N21 C211 1.333(6) . ?
N22 C221 1.349(5) . ?
N22 C225 1.355(5) . ?
N23 C235 1.342(5) . ?
N23 C231 1.350(6) . ?
C211 C212 1.394(6) . ?
C211 H21A 0.9500 . ?
C212 C213 1.391(5) . ?
C212 H21B 0.9500 . ?
C213 C214 1.380(5) . ?
C213 C221 1.491(5) . ?
C214 C215 1.402(6) . ?
C214 H21C 0.9500 . ?
C215 H21D 0.9500 . ?
C221 C222 1.391(5) . ?
C222 C223 1.407(5) . ?
C222 H22A 0.9500 . ?
C223 C224 1.394(5) . ?
C223 C233 1.486(5) . ?
C224 C225 1.395(5) . ?
C224 H22B 0.9500 . ?
C225 C226 1.522(5) . ?
C226 C227 1.514(6) . ?
C226 C229 1.538(5) . ?
C226 C228 1.547(6) . ?
C227 H22C 0.9800 . ?
C227 H22D 0.9800 . ?
C227 H22E 0.9800 . ?
C228 H22F 0.9800 . ?
C228 H22G 0.9800 . ?
C228 H22H 0.9800 . ?
C229 H22I 0.9800 . ?
C229 H22J 0.9800 . ?
C229 H22K 0.9800 . ?
C231 C232 1.380(5) . ?
C231 H23A 0.9500 . ?
C232 C233 1.403(5) . ?
C232 H23B 0.9500 . ?
C233 C234 1.404(6) . ?
C234 C235 1.384(5) . ?
C234 H23C 0.9500 . ?
C235 H23D 0.9500 . ?
N31 C315 1.348(6) . ?
N31 C311 1.348(6) . ?
N32 C321 1.353(5) . ?
N32 C325 1.354(6) . ?
N33 C331 1.328(6) . ?
N33 C335 1.338(5) . ?
C311 C312 1.387(7) . ?
C311 H31A 0.9500 . ?
C312 C313 1.393(6) . ?
C312 H31B 0.9500 . ?
C313 C314 1.402(6) . ?
C313 C321 1.478(7) . ?
C314 C315 1.378(8) . ?
C314 H31C 0.9500 . ?
C315 H31D 0.9500 . ?
C321 C322 1.403(5) . ?
C322 C323 1.382(6) . ?
C322 H32A 0.9500 . ?
C323 C324 1.383(5) . ?
C323 C333 1.486(5) . ?
C324 C325 1.382(5) . ?
C324 H32B 0.9500 . ?
C325 C326 1.526(5) . ?
C326 C328 1.525(6) . ?
C326 C329 1.535(6) . ?
C326 C327 1.539(7) . ?
C327 H32C 0.9800 . ?
C327 H32D 0.9800 . ?
C327 H32E 0.9800 . ?
C328 H32F 0.9800 . ?
C328 H32G 0.9800 . ?
C328 H32H 0.9800 . ?
C329 H32I 0.9800 . ?
C329 H32J 0.9800 . ?
C329 H32K 0.9800 . ?
C331 C332 1.390(6) . ?
C331 H33A 0.9500 . ?
C332 C333 1.391(5) . ?
C332 H33B 0.9500 . ?
C333 C334 1.397(7) . ?
C334 C335 1.389(6) . ?
C334 H33C 0.9500 . ?
C335 H33D 0.9500 . ?
N42 C421 1.354(4) . ?
N42 C425 1.354(5) . ?
N43 C435 1.339(6) . ?
N43 C431 1.342(6) . ?
N41 C415 1.341(13) . ?
N41 C411 1.356(14) . ?
C411 C412 1.403(8) . ?
C411 H41A 0.9500 . ?
C412 C413 1.40(2) . ?
C412 H41B 0.9500 . ?
C413 C414 1.386(14) . ?
C413 C421 1.470(17) . ?
C414 C415 1.386(10) . ?
C414 H41C 0.9500 . ?
C415 H41D 0.9500 . ?
N41A C41E 1.35(2) . ?
N41A C41A 1.36(2) . ?
C41A C41B 1.393(13) . ?
C41A H41E 0.9500 . ?
C41B C41C 1.40(3) . ?
C41B H41F 0.9500 . ?
C41C C41D 1.38(2) . ?
C41C C421 1.51(3) . ?
C41D C41E 1.385(18) . ?
C41D H41G 0.9500 . ?
C41E H41H 0.9500 . ?
C421 C422 1.398(5) . ?
C422 C423 1.393(5) . ?
C422 H42A 0.9500 . ?
C423 C424 1.400(5) . ?
C423 C433 1.483(5) . ?
C424 C425 1.391(5) . ?
C424 H42B 0.9500 . ?
C425 C426 1.524(5) . ?
C426 C429 1.534(6) . ?
C426 C428 1.535(6) . ?
C426 C427 1.541(7) . ?
C427 H42C 0.9800 . ?
C427 H42D 0.9800 . ?
C427 H42E 0.9800 . ?
C428 H42F 0.9800 . ?
C428 H42G 0.9800 . ?
C428 H42H 0.9800 . ?
C429 H42I 0.9800 . ?
C429 H42J 0.9800 . ?
C429 H42K 0.9800 . ?
C431 C432 1.389(5) . ?
C431 H43A 0.9500 . ?
C432 C433 1.394(5) . ?
C432 H43B 0.9500 . ?
C433 C434 1.391(6) . ?
C434 C435 1.389(5) . ?
C434 H43C 0.9500 . ?
C435 H43D 0.9500 . ?
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
C115 N11 C111 C112 -2.6(10) . . . . ?
N11 C111 C112 C113 1.4(11) . . . . ?
C111 C112 C113 C114 0.2(9) . . . . ?
C111 C112 C113 C121 -178.6(5) . . . . ?
C112 C113 C114 C115 -0.3(9) . . . . ?
C121 C113 C114 C115 178.5(6) . . . . ?
C111 N11 C115 C114 2.4(11) . . . . ?
C113 C114 C115 N11 -1.1(12) . . . . ?
C125 N12 C121 C122 -0.5(7) . . . . ?
C125 N12 C121 C113 -179.4(4) . . . . ?
C114 C113 C121 N12 17.5(7) . . . . ?
C112 C113 C121 N12 -163.8(4) . . . . ?
C114 C113 C121 C122 -161.4(5) . . . . ?
C112 C113 C121 C122 17.4(7) . . . . ?
N12 C121 C122 C123 0.9(7) . . . . ?
C113 C121 C122 C123 179.7(4) . . . . ?
C121 C122 C123 C124 -0.9(7) . . . . ?
C121 C122 C123 C133 180.0(4) . . . . ?
C122 C123 C124 C125 0.5(7) . . . . ?
C133 C123 C124 C125 179.6(4) . . . . ?
C121 N12 C125 C124 0.1(7) . . . . ?
C121 N12 C125 C126 -179.6(4) . . . . ?
C123 C124 C125 N12 -0.1(7) . . . . ?
C123 C124 C125 C126 179.5(4) . . . . ?
N12 C125 C126 C128 -179.6(4) . . . . ?
C124 C125 C126 C128 0.7(6) . . . . ?
N12 C125 C126 C129 59.0(5) . . . . ?
C124 C125 C126 C129 -120.7(5) . . . . ?
N12 C125 C126 C127 -58.5(5) . . . . ?
C124 C125 C126 C127 121.8(5) . . . . ?
C135 N13 C131 C132 0.9(7) . . . . ?
N13 C131 C132 C133 0.2(7) . . . . ?
C131 C132 C133 C134 -0.9(6) . . . . ?
C131 C132 C133 C123 177.0(4) . . . . ?
C122 C123 C133 C132 30.7(6) . . . . ?
C124 C123 C133 C132 -148.4(4) . . . . ?
C122 C123 C133 C134 -151.6(4) . . . . ?
C124 C123 C133 C134 29.3(6) . . . . ?
C132 C133 C134 C135 0.4(6) . . . . ?
C123 C133 C134 C135 -177.5(4) . . . . ?
C131 N13 C135 C134 -1.4(7) . . . . ?
C133 C134 C135 N13 0.8(8) . . . . ?
C215 N21 C211 C212 1.5(8) . . . . ?
N21 C211 C212 C213 -0.8(9) . . . . ?
C211 C212 C213 C214 -0.2(7) . . . . ?
C211 C212 C213 C221 179.6(5) . . . . ?
C212 C213 C214 C215 0.5(7) . . . . ?
C221 C213 C214 C215 -179.4(5) . . . . ?
C211 N21 C215 C214 -1.3(8) . . . . ?
C213 C214 C215 N21 0.3(9) . . . . ?
C225 N22 C221 C222 1.0(6) . . . . ?
C225 N22 C221 C213 -178.6(4) . . . . ?
C214 C213 C221 N22 -24.2(6) . . . . ?
C212 C213 C221 N22 155.9(4) . . . . ?
C214 C213 C221 C222 156.2(4) . . . . ?
C212 C213 C221 C222 -23.6(6) . . . . ?
N22 C221 C222 C223 -0.9(6) . . . . ?
C213 C221 C222 C223 178.6(4) . . . . ?
C221 C222 C223 C224 -0.1(6) . . . . ?
C221 C222 C223 C233 178.9(3) . . . . ?
C222 C223 C224 C225 1.1(6) . . . . ?
C233 C223 C224 C225 -177.9(4) . . . . ?
C221 N22 C225 C224 0.0(6) . . . . ?
C221 N22 C225 C226 176.6(3) . . . . ?
C223 C224 C225 N22 -1.0(6) . . . . ?
C223 C224 C225 C226 -177.4(4) . . . . ?
N22 C225 C226 C227 169.6(4) . . . . ?
C224 C225 C226 C227 -13.8(6) . . . . ?
N22 C225 C226 C229 47.8(5) . . . . ?
C224 C225 C226 C229 -135.6(4) . . . . ?
N22 C225 C226 C228 -70.0(5) . . . . ?
C224 C225 C226 C228 106.6(4) . . . . ?
C235 N23 C231 C232 -0.5(6) . . . . ?
N23 C231 C232 C233 -0.8(7) . . . . ?
C231 C232 C233 C234 2.2(6) . . . . ?
C231 C232 C233 C223 -177.0(4) . . . . ?
C224 C223 C233 C232 -157.9(4) . . . . ?
C222 C223 C233 C232 23.1(6) . . . . ?
C224 C223 C233 C234 23.0(6) . . . . ?
C222 C223 C233 C234 -156.0(4) . . . . ?
C232 C233 C234 C235 -2.3(6) . . . . ?
C223 C233 C234 C235 176.9(4) . . . . ?
C231 N23 C235 C234 0.3(6) . . . . ?
C233 C234 C235 N23 1.1(7) . . . . ?
C315 N31 C311 C312 -1.4(8) . . . . ?
N31 C311 C312 C313 1.4(9) . . . . ?
C311 C312 C313 C314 0.3(7) . . . . ?
C311 C312 C313 C321 179.6(5) . . . . ?
C312 C313 C314 C315 -1.7(7) . . . . ?
C321 C313 C314 C315 179.0(5) . . . . ?
C311 N31 C315 C314 -0.1(8) . . . . ?
C313 C314 C315 N31 1.7(9) . . . . ?
C325 N32 C321 C322 -0.9(6) . . . . ?
C325 N32 C321 C313 179.5(4) . . . . ?
C312 C313 C321 N32 -151.2(4) . . . . ?
C314 C313 C321 N32 28.1(6) . . . . ?
C312 C313 C321 C322 29.2(7) . . . . ?
C314 C313 C321 C322 -151.5(4) . . . . ?
N32 C321 C322 C323 1.2(6) . . . . ?
C313 C321 C322 C323 -179.2(4) . . . . ?
C321 C322 C323 C324 -0.7(7) . . . . ?
C321 C322 C323 C333 -178.1(4) . . . . ?
C322 C323 C324 C325 -0.2(6) . . . . ?
C333 C323 C324 C325 177.3(4) . . . . ?
C321 N32 C325 C324 -0.1(7) . . . . ?
C321 N32 C325 C326 -177.1(3) . . . . ?
C323 C324 C325 N32 0.6(6) . . . . ?
C323 C324 C325 C326 177.4(4) . . . . ?
N32 C325 C326 C328 -48.7(5) . . . . ?
C324 C325 C326 C328 134.3(4) . . . . ?
N32 C325 C326 C329 70.7(5) . . . . ?
C324 C325 C326 C329 -106.2(5) . . . . ?
N32 C325 C326 C327 -170.1(4) . . . . ?
C324 C325 C326 C327 13.0(6) . . . . ?
C335 N33 C331 C332 0.3(7) . . . . ?
N33 C331 C332 C333 1.1(7) . . . . ?
C331 C332 C333 C334 -2.1(6) . . . . ?
C331 C332 C333 C323 176.4(4) . . . . ?
C322 C323 C333 C332 -22.6(6) . . . . ?
C324 C323 C333 C332 160.0(4) . . . . ?
C322 C323 C333 C334 155.8(4) . . . . ?
C324 C323 C333 C334 -21.6(6) . . . . ?
C332 C333 C334 C335 1.8(6) . . . . ?
C323 C333 C334 C335 -176.7(4) . . . . ?
C331 N33 C335 C334 -0.5(7) . . . . ?
C333 C334 C335 N33 -0.5(7) . . . . ?
C415 N41 C411 C412 21(3) . . . . ?
N41 C411 C412 C413 -5(4) . . . . ?
C411 C412 C413 C414 -14(6) . . . . ?
C411 C412 C413 C421 178(4) . . . . ?
C412 C413 C414 C415 14(6) . . . . ?
C421 C413 C414 C415 -178(4) . . . . ?
C411 N41 C415 C414 -21(3) . . . . ?
C413 C414 C415 N41 4(4) . . . . ?
C41E N41A C41A C41B -44(4) . . . . ?
N41A C41A C41B C41C 11(7) . . . . ?
C41A C41B C41C C41D 24(12) . . . . ?
C41A C41B C41C C421 177(6) . . . . ?
C41B C41C C41D C41E -23(12) . . . . ?
C421 C41C C41D C41E -176(7) . . . . ?
C41A N41A C41E C41D 45(5) . . . . ?
C41C C41D C41E N41A -13(8) . . . . ?
C425 N42 C421 C422 0.5(6) . . . . ?
C425 N42 C421 C413 179(3) . . . . ?
C425 N42 C421 C41C 178(6) . . . . ?
C414 C413 C421 N42 -3(7) . . . . ?
C412 C413 C421 N42 164(4) . . . . ?
C414 C413 C421 C422 175(4) . . . . ?
C412 C413 C421 C422 -17(7) . . . . ?
C41D C41C C421 N42 -18(13) . . . . ?
C41B C41C C421 N42 -168(7) . . . . ?
C41D C41C C421 C422 160(7) . . . . ?
C41B C41C C421 C422 10(13) . . . . ?
N42 C421 C422 C423 -0.2(6) . . . . ?
C413 C421 C422 C423 -179(3) . . . . ?
C41C C421 C422 C423 -178(6) . . . . ?
C421 C422 C423 C424 0.0(7) . . . . ?
C421 C422 C423 C433 178.6(3) . . . . ?
C422 C423 C424 C425 -0.1(7) . . . . ?
C433 C423 C424 C425 -178.7(4) . . . . ?
C421 N42 C425 C424 -0.6(7) . . . . ?
C421 N42 C425 C426 180.0(3) . . . . ?
C423 C424 C425 N42 0.4(7) . . . . ?
C423 C424 C425 C426 179.8(4) . . . . ?
N42 C425 C426 C429 59.5(5) . . . . ?
C424 C425 C426 C429 -119.9(5) . . . . ?
N42 C425 C426 C428 -59.5(5) . . . . ?
C424 C425 C426 C428 121.1(5) . . . . ?
N42 C425 C426 C427 -179.6(4) . . . . ?
C424 C425 C426 C427 0.9(7) . . . . ?
C435 N43 C431 C432 -1.5(6) . . . . ?
N43 C431 C432 C433 0.2(6) . . . . ?
C431 C432 C433 C434 0.4(5) . . . . ?
C431 C432 C433 C423 -177.4(4) . . . . ?
C422 C423 C433 C434 151.4(4) . . . . ?
C424 C423 C433 C434 -30.0(6) . . . . ?
C422 C423 C433 C432 -30.9(6) . . . . ?
C424 C423 C433 C432 147.6(4) . . . . ?
C432 C433 C434 C435 0.3(6) . . . . ?
C423 C433 C434 C435 178.0(4) . . . . ?
C431 N43 C435 C434 2.2(7) . . . . ?
C433 C434 C435 N43 -1.7(7) . . . . ?
