#------------------------------------------------------------------------------
#$Date: 2026-04-05 14:23:22 +0200 (Sun 05 de Apr de 2026) $
#$Revision: 305422 $
#$URL: svn://www.crystallography.net/cod/cif/7/06/42/7064291.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_7064291
loop_
_publ_author_name
'Wang, Dan'
'Han, Rong-Rong'
'Li, Shu-Mu'
'Shao, Tian-Fen'
'Yang, Xiufang'
'Ma, Yangmin'
_publ_section_title
;
 D--π--A-type tetraphenylethylene-based AIEgen: multi-stimuli-responsive
 behavior and multilevel anti-counterfeiting applications
;
_journal_issue                   12
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              5231
_journal_page_last               5239
_journal_paper_doi               10.1039/D6NJ00063K
_journal_volume                  50
_journal_year                    2026
_chemical_formula_moiety         'C42 H30 N2 O'
_chemical_formula_sum            'C42 H30 N2 O'
_chemical_formula_weight         578.68
_chemical_name_systematic        HL
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2026-02-07
_audit_creation_method
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_audit_update_record
;
2026-02-07 deposited with the CCDC.	2026-02-20 downloaded from the CCDC.
;
_cell_angle_alpha                107.902(2)
_cell_angle_beta                 92.782(2)
_cell_angle_gamma                98.599(2)
_cell_formula_units_Z            4
_cell_length_a                   9.2786(5)
_cell_length_b                   16.7335(10)
_cell_length_c                   21.5989(12)
_cell_measurement_reflns_used    6078
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      28.27
_cell_measurement_theta_min      2.53
_cell_volume                     3139.3(3)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       Bruker
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      273.15
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0561
_diffrn_reflns_av_unetI/netI     0.0916
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            20598
_diffrn_reflns_point_group_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        22.999
_diffrn_reflns_theta_max         22.999
_diffrn_reflns_theta_min         2.505
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.073
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6261
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0818 before and 0.0574 after correction.
The Ratio of minimum to maximum transmission is 0.8396.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.224
_exptl_crystal_description       needle
_exptl_crystal_F_000             1216
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.202
_refine_diff_density_min         -0.181
_refine_diff_density_rms         0.040
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     813
_refine_ls_number_reflns         8513
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.1207
_refine_ls_R_factor_gt           0.0620
_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)+(0.0786P)²+0.2234P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1426
_refine_ls_wR_factor_ref         0.1713
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4904
_reflns_number_total             8513
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d6nj00063k2.cif
_cod_data_source_block           hl
_cod_depositor_comments          'Adding full bibliography for 7064291.cif.'
_cod_database_code               7064291
_shelx_shelxl_version_number     2018/3
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C21(H21), C19(H19), C18(H18), C22(H22), C16(H16), C25(H25), C7(H7), C74(H74),
 C76(H76), C49(H49), C53(H53), C60(H60), C3(H3), C61(H61), C67(H67), C2(H2),
 C75(H75), C6(H6), C14(H14), C15(H15), C56(H56), C63(H63), C48(H48), C36(H36),
 C45(H45), C42(H42), C64(H64), C26(H26), C44(H44), C58(H58), C78(H78), C38(H38),
  C55(H55), C54(H54), C13(H13), C77(H77), C80(H80), C57(H57), C71(H71),
 C35(H35), C34(H34), C11(H11), C32(H32), C68(H68), C41(H41), C29(H29), C27(H27),
  C12(H12), C84(H84), C39(H39), C69(H69), C70(H70), C81(H81), C28(H28),
 C40(H40), C33(H33), C82(H82), C83(H83)
2.b Idealised tetrahedral OH refined as rotating group:
 O1(H1), O2(H2a)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_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_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
O1 O 0.7953(4) 0.88364(16) 0.39041(11) 0.0758(9) Uani 1 1 d . . . . .
H1 H 0.786089 0.838971 0.359923 0.114 Uiso 1 1 calc R U . . .
O2 O 0.8716(4) 0.87603(17) 0.89158(11) 0.0731(9) Uani 1 1 d . . . . .
H2A H 0.865056 0.831222 0.861424 0.110 Uiso 1 1 calc R U . . .
N1 N 0.8142(3) 0.72324(19) 0.38783(12) 0.0461(8) Uani 1 1 d . . . . .
N3 N 0.7923(3) 0.7102(2) 0.88854(12) 0.0492(8) Uani 1 1 d . . . . .
N4 N 0.7600(4) 0.7953(2) 1.25385(15) 0.0713(10) Uani 1 1 d . . . . .
C17 C 0.7775(4) 0.5223(2) 0.20085(16) 0.0448(9) Uani 1 1 d . . . . .
C23 C 0.7426(4) 0.3179(2) 0.01946(15) 0.0433(9) Uani 1 1 d . . . . .
C20 C 0.7629(4) 0.3924(2) 0.08018(16) 0.0423(9) Uani 1 1 d . . . . .
C73 C 0.6441(4) 0.1677(2) 0.43621(16) 0.0409(9) Uani 1 1 d . . . . .
C21 C 0.6828(4) 0.4577(2) 0.08710(16) 0.0498(10) Uani 1 1 d . . . . .
H21 H 0.624102 0.458881 0.051348 0.060 Uiso 1 1 calc R U . . .
C24 C 0.7613(4) 0.3379(2) -0.04265(16) 0.0476(10) Uani 1 1 d . . . . .
C37 C 0.6769(4) 0.2222(2) 0.08496(16) 0.0426(9) Uani 1 1 d . . . . .
C65 C 0.6826(4) 0.3161(2) 0.51261(16) 0.0469(9) Uani 1 1 d . . . . .
C19 C 0.8575(4) 0.3964(2) 0.13318(16) 0.0475(9) Uani 1 1 d . . . . .
H19 H 0.917435 0.355519 0.128681 0.057 Uiso 1 1 calc R U . . .
C18 C 0.8644(4) 0.4597(2) 0.19246(16) 0.0490(10) Uani 1 1 d . . . . .
H18 H 0.928139 0.460525 0.227307 0.059 Uiso 1 1 calc R U . . .
C8 C 0.8141(4) 0.8674(2) 0.44760(16) 0.0517(10) Uani 1 1 d . . . . .
C22 C 0.6891(4) 0.5215(2) 0.14664(16) 0.0524(10) Uani 1 1 d . . . . .
H22 H 0.633410 0.564228 0.150381 0.063 Uiso 1 1 calc R U . . .
C30 C 0.7089(4) 0.2374(2) 0.02182(16) 0.0433(9) Uani 1 1 d . . . . .
C9 C 0.8212(4) 0.7833(2) 0.44726(15) 0.0425(9) Uani 1 1 d . . . . .
C16 C 0.7757(4) 0.5861(2) 0.26470(16) 0.0481(10) Uani 1 1 d . . . . .
H16 H 0.733684 0.633424 0.265544 0.058 Uiso 1 1 calc R U . . .
C51 C 0.8056(4) 0.7733(2) 0.94756(16) 0.0448(9) Uani 1 1 d . . . . .
N2 N 0.8412(4) 0.8018(3) 0.75715(16) 0.0767(11) Uani 1 1 d . . . . .
C72 C 0.6749(4) 0.2319(2) 0.50290(16) 0.0438(9) Uani 1 1 d . . . . .
C25 C 0.8864(4) 0.3906(2) -0.04811(18) 0.0551(11) Uani 1 1 d . . . . .
H25 H 0.955936 0.415416 -0.012142 0.066 Uiso 1 1 calc R U . . .
C4 C 0.8424(4) 0.7669(2) 0.50751(15) 0.0431(9) Uani 1 1 d . . . . .
C66 C 0.6752(4) 0.3504(2) 0.45618(17) 0.0506(10) Uani 1 1 d . . . . .
C7 C 0.8261(5) 0.9314(2) 0.50525(17) 0.0630(12) Uani 1 1 d . . . . .
H7 H 0.823883 0.986840 0.505367 0.076 Uiso 1 1 calc R U . . .
C47 C 0.7895(4) 0.8274(2) 1.06548(15) 0.0468(9) Uani 1 1 d . . . . .
C46 C 0.7796(4) 0.7572(2) 1.00715(15) 0.0432(9) Uani 1 1 d . . . . .
C74 C 0.5217(4) 0.1640(2) 0.39634(17) 0.0505(10) Uani 1 1 d . . . . .
H74 H 0.456674 0.201172 0.411666 0.061 Uiso 1 1 calc R U . . .
C76 C 0.5875(5) 0.0517(2) 0.31088(19) 0.0598(11) Uani 1 1 d . . . . .
H76 H 0.570390 0.014384 0.268286 0.072 Uiso 1 1 calc R U . . .
C52 C 0.7756(4) 0.8147(2) 1.13024(16) 0.0466(9) Uani 1 1 d . . . . .
C62 C 0.6975(4) 0.3808(2) 0.57869(16) 0.0483(10) Uani 1 1 d . . . . .
C49 C 0.8413(4) 0.9253(3) 1.00293(17) 0.0584(11) Uani 1 1 d . . . . .
H49 H 0.857676 0.981069 1.001833 0.070 Uiso 1 1 calc R U . . .
C5 C 0.8482(4) 0.8345(2) 0.56743(15) 0.0457(9) Uani 1 1 d . . . . .
C31 C 0.6983(4) 0.1590(2) -0.03501(16) 0.0474(9) Uani 1 1 d . . . . .
C53 C 0.6779(4) 0.8512(2) 1.17149(16) 0.0570(11) Uani 1 1 d . . . . .
H53 H 0.615705 0.883363 1.158894 0.068 Uiso 1 1 calc R U . . .
C60 C 0.8204(4) 0.5166(2) 0.65450(17) 0.0570(11) Uani 1 1 d . . . . .
H60 H 0.889808 0.565819 0.662506 0.068 Uiso 1 1 calc R U . . .
C3 C 0.8615(4) 0.6831(2) 0.50213(16) 0.0510(10) Uani 1 1 d . . . . .
H3 H 0.878045 0.668318 0.539684 0.061 Uiso 1 1 calc R U . . .
C61 C 0.8001(4) 0.4559(2) 0.59361(16) 0.0541(10) Uani 1 1 d . . . . .
H61 H 0.856709 0.465116 0.561272 0.065 Uiso 1 1 calc R U . . .
C79 C 0.6922(4) 0.1945(2) 0.55655(17) 0.0469(9) Uani 1 1 d . . . . .
C67 C 0.5732(5) 0.4013(2) 0.45253(19) 0.0658(12) Uani 1 1 d . . . . .
H67 H 0.515935 0.417990 0.486840 0.079 Uiso 1 1 calc R U . . .
C2 C 0.8557(4) 0.6240(2) 0.44255(17) 0.0561(10) Uani 1 1 d . . . . .
H2 H 0.868577 0.568867 0.439450 0.067 Uiso 1 1 calc R U . . .
C75 C 0.4932(5) 0.1062(2) 0.33379(18) 0.0571(11) Uani 1 1 d . . . . .
H75 H 0.409694 0.104613 0.307531 0.069 Uiso 1 1 calc R U . . .
C6 C 0.8417(4) 0.9146(2) 0.56398(17) 0.0571(11) Uani 1 1 d . . . . .
H6 H 0.848103 0.959531 0.602767 0.069 Uiso 1 1 calc R U . . .
C50 C 0.8410(4) 0.8587(3) 0.94735(17) 0.0522(10) Uani 1 1 d . . . . .
C14 C 0.7698(4) 0.7511(2) 0.64279(17) 0.0537(10) Uani 1 1 d . . . . .
H14 H 0.715272 0.708234 0.607742 0.064 Uiso 1 1 calc R U . . .
C15 C 0.8291(4) 0.5818(2) 0.32147(16) 0.0524(10) Uani 1 1 d . . . . .
H15 H 0.869296 0.533751 0.320493 0.063 Uiso 1 1 calc R U . . .
C56 C 0.8634(4) 0.7675(2) 1.15235(17) 0.0573(11) Uani 1 1 d . . . . .
H56 H 0.930170 0.741085 1.125995 0.069 Uiso 1 1 calc R U . . .
C63 C 0.6120(4) 0.3714(2) 0.62766(17) 0.0575(11) Uani 1 1 d . . . . .
H63 H 0.540114 0.323195 0.619382 0.069 Uiso 1 1 calc R U . . .
C48 C 0.8168(4) 0.9089(2) 1.06170(17) 0.0554(10) Uani 1 1 d . . . . .
H48 H 0.819069 0.954707 1.099565 0.067 Uiso 1 1 calc R U . . .
C1 C 0.8304(4) 0.6453(2) 0.38509(16) 0.0461(9) Uani 1 1 d . . . . .
C59 C 0.7387(4) 0.5051(3) 0.70372(17) 0.0528(10) Uani 1 1 d . . . . .
C36 C 0.5834(4) 0.0928(2) -0.04377(17) 0.0561(10) Uani 1 1 d . . . . .
H36 H 0.513364 0.098032 -0.014055 0.067 Uiso 1 1 calc R U . . .
C45 C 0.7376(4) 0.6712(2) 1.00258(17) 0.0533(10) Uani 1 1 d . . . . .
H45 H 0.721161 0.656687 1.040212 0.064 Uiso 1 1 calc R U . . .
C42 C 0.5604(4) 0.2524(2) 0.11632(17) 0.0566(11) Uani 1 1 d . . . . .
H42 H 0.501996 0.281148 0.097630 0.068 Uiso 1 1 calc R U . . .
C43 C 0.7470(4) 0.6303(3) 0.88705(17) 0.0525(10) Uani 1 1 d . . . . .
C64 C 0.6321(4) 0.4327(3) 0.68872(17) 0.0602(11) Uani 1 1 d . . . . .
H64 H 0.572499 0.425160 0.720567 0.072 Uiso 1 1 calc R U . . .
C26 C 0.9102(5) 0.4071(3) -0.1060(2) 0.0682(12) Uani 1 1 d . . . . .
H26 H 0.995669 0.442074 -0.108963 0.082 Uiso 1 1 calc R U . . .
C44 C 0.7210(4) 0.6094(2) 0.94401(17) 0.0571(11) Uani 1 1 d . . . . .
H44 H 0.692217 0.552692 0.941473 0.069 Uiso 1 1 calc R U . . .
C58 C 0.7667(4) 0.5714(3) 0.76907(17) 0.0587(11) Uani 1 1 d . . . . .
H58 H 0.821963 0.623629 0.771602 0.070 Uiso 1 1 calc R U . . .
C78 C 0.7359(4) 0.1092(2) 0.41342(19) 0.0572(10) Uani 1 1 d . . . . .
H78 H 0.816563 0.108276 0.440334 0.069 Uiso 1 1 calc R U . . .
C38 C 0.7591(5) 0.1779(2) 0.1123(2) 0.0629(11) Uani 1 1 d . . . . .
H38 H 0.835145 0.154838 0.090828 0.075 Uiso 1 1 calc R U . . .
C10 C 0.8527(4) 0.8207(2) 0.63203(16) 0.0486(10) Uani 1 1 d . . . . .
C55 C 0.8517(5) 0.7596(3) 1.21348(19) 0.0660(12) Uani 1 1 d . . . . .
H55 H 0.911716 0.727168 1.227201 0.079 Uiso 1 1 calc R U . . .
C54 C 0.6738(5) 0.8391(3) 1.23198(18) 0.0701(13) Uani 1 1 d . . . . .
H54 H 0.606169 0.863282 1.259003 0.084 Uiso 1 1 calc R U . . .
C13 C 0.7674(5) 0.7447(3) 0.70455(19) 0.0641(12) Uani 1 1 d . . . . .
H13 H 0.709869 0.697029 0.709588 0.077 Uiso 1 1 calc R U . . .
C77 C 0.7074(5) 0.0516(2) 0.3501(2) 0.0637(12) Uani 1 1 d . . . . .
H77 H 0.770065 0.013079 0.334584 0.076 Uiso 1 1 calc R U . . .
C80 C 0.5880(5) 0.1276(3) 0.5599(2) 0.0659(12) Uani 1 1 d . . . . .
H80 H 0.509048 0.105739 0.527857 0.079 Uiso 1 1 calc R U . . .
C57 C 0.7210(4) 0.5630(2) 0.82311(17) 0.0600(11) Uani 1 1 d . . . . .
H57 H 0.667764 0.510454 0.821159 0.072 Uiso 1 1 calc R U . . .
C71 C 0.7654(4) 0.3306(2) 0.40634(18) 0.0618(11) Uani 1 1 d . . . . .
H71 H 0.837867 0.298595 0.409044 0.074 Uiso 1 1 calc R U . . .
C35 C 0.5707(5) 0.0185(3) -0.0962(2) 0.0719(13) Uani 1 1 d . . . . .
H35 H 0.491377 -0.025066 -0.101998 0.086 Uiso 1 1 calc R U . . .
C34 C 0.6735(6) 0.0092(3) -0.1392(2) 0.0779(13) Uani 1 1 d . . . . .
H34 H 0.664915 -0.040636 -0.174439 0.094 Uiso 1 1 calc R U . . .
C11 C 0.9301(4) 0.8813(3) 0.68685(17) 0.0681(12) Uani 1 1 d . . . . .
H11 H 0.987985 0.929788 0.683309 0.082 Uiso 1 1 calc R U . . .
C32 C 0.8032(5) 0.1478(2) -0.07844(19) 0.0695(13) Uani 1 1 d . . . . .
H32 H 0.883480 0.190889 -0.072553 0.083 Uiso 1 1 calc R U . . .
C68 C 0.5553(6) 0.4277(3) 0.3987(2) 0.0864(16) Uani 1 1 d . . . . .
H68 H 0.484555 0.460906 0.396231 0.104 Uiso 1 1 calc R U . . .
C41 C 0.5295(5) 0.2404(3) 0.1746(2) 0.0777(14) Uani 1 1 d . . . . .
H41 H 0.450277 0.260801 0.195015 0.093 Uiso 1 1 calc R U . . .
C29 C 0.6560(5) 0.3058(3) -0.09569(19) 0.0706(12) Uani 1 1 d . . . . .
H29 H 0.568445 0.272807 -0.092487 0.085 Uiso 1 1 calc R U . . .
C27 C 0.8087(7) 0.3721(3) -0.1585(2) 0.0790(14) Uani 1 1 d . . . . .
H27 H 0.826145 0.381750 -0.197881 0.095 Uiso 1 1 calc R U . . .
C12 C 0.9205(5) 0.8690(3) 0.74701(19) 0.0764(14) Uani 1 1 d . . . . .
H12 H 0.973512 0.910802 0.783167 0.092 Uiso 1 1 calc R U . . .
C84 C 0.8094(5) 0.2225(3) 0.6026(2) 0.0737(13) Uani 1 1 d . . . . .
H84 H 0.882219 0.266225 0.600905 0.088 Uiso 1 1 calc R U . . .
C39 C 0.7293(6) 0.1674(3) 0.1718(2) 0.0828(14) Uani 1 1 d . . . . .
H39 H 0.787334 0.138850 0.190881 0.099 Uiso 1 1 calc R U . . .
C69 C 0.6412(7) 0.4052(3) 0.3489(2) 0.0928(18) Uani 1 1 d . . . . .
H69 H 0.627249 0.421838 0.312078 0.111 Uiso 1 1 calc R U . . .
C70 C 0.7487(6) 0.3578(3) 0.3529(2) 0.0860(16) Uani 1 1 d . . . . .
H70 H 0.809550 0.344369 0.319579 0.103 Uiso 1 1 calc R U . . .
C81 C 0.5993(6) 0.0932(3) 0.6098(2) 0.0877(15) Uani 1 1 d . . . . .
H81 H 0.527317 0.049364 0.612030 0.105 Uiso 1 1 calc R U . . .
C28 C 0.6808(6) 0.3227(3) -0.1539(2) 0.0867(15) Uani 1 1 d . . . . .
H28 H 0.610223 0.300308 -0.189647 0.104 Uiso 1 1 calc R U . . .
C40 C 0.6145(7) 0.1990(3) 0.2026(2) 0.0855(16) Uani 1 1 d . . . . .
H40 H 0.594838 0.191997 0.242650 0.103 Uiso 1 1 calc R U . . .
C33 C 0.7909(6) 0.0740(3) -0.1304(2) 0.0878(15) Uani 1 1 d . . . . .
H33 H 0.862040 0.067823 -0.159562 0.105 Uiso 1 1 calc R U . . .
C82 C 0.7154(8) 0.1234(4) 0.6552(3) 0.0990(17) Uani 1 1 d . . . . .
H82 H 0.722871 0.100593 0.689142 0.119 Uiso 1 1 calc R U . . .
C83 C 0.8216(6) 0.1867(4) 0.6521(2) 0.1043(18) Uani 1 1 d . . . . .
H83 H 0.902597 0.206029 0.683150 0.125 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'
O O 0.0106 0.0060 '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
C8 O1 H1 109.5 . . ?
C50 O2 H2A 109.5 . . ?
C1 N1 C9 118.8(3) . . ?
C43 N3 C51 117.9(3) . . ?
C55 N4 C54 116.4(4) . . ?
C18 C17 C22 117.7(3) . . ?
C18 C17 C16 121.5(3) . . ?
C22 C17 C16 120.8(3) . . ?
C20 C23 C24 116.0(3) . . ?
C30 C23 C20 120.8(3) . . ?
C30 C23 C24 123.2(3) . . ?
C21 C20 C23 121.4(3) . . ?
C21 C20 C19 117.8(3) . . ?
C19 C20 C23 120.7(3) . . ?
C74 C73 C72 120.6(3) . . ?
C74 C73 C78 118.3(3) . . ?
C78 C73 C72 121.1(3) . . ?
C20 C21 H21 119.5 . . ?
C20 C21 C22 120.9(4) . . ?
C22 C21 H21 119.5 . . ?
C25 C24 C23 119.9(3) . . ?
C25 C24 C29 118.1(3) . . ?
C29 C24 C23 122.0(3) . . ?
C42 C37 C30 119.6(3) . . ?
C38 C37 C30 121.7(3) . . ?
C38 C37 C42 118.7(4) . . ?
C72 C65 C66 121.3(3) . . ?
C72 C65 C62 123.2(3) . . ?
C62 C65 C66 115.5(3) . . ?
C20 C19 H19 119.3 . . ?
C18 C19 C20 121.3(4) . . ?
C18 C19 H19 119.3 . . ?
C17 C18 H18 119.5 . . ?
C19 C18 C17 121.0(4) . . ?
C19 C18 H18 119.5 . . ?
O1 C8 C9 119.9(3) . . ?
O1 C8 C7 120.2(3) . . ?
C7 C8 C9 119.9(3) . . ?
C17 C22 H22 119.5 . . ?
C21 C22 C17 121.0(4) . . ?
C21 C22 H22 119.5 . . ?
C23 C30 C37 120.3(3) . . ?
C23 C30 C31 124.9(3) . . ?
C31 C30 C37 114.7(3) . . ?
N1 C9 C8 116.7(3) . . ?
N1 C9 C4 123.7(3) . . ?
C8 C9 C4 119.5(3) . . ?
C17 C16 H16 117.3 . . ?
C15 C16 C17 125.3(4) . . ?
C15 C16 H16 117.3 . . ?
N3 C51 C46 123.3(3) . . ?
N3 C51 C50 117.2(3) . . ?
C46 C51 C50 119.5(3) . . ?
C13 N2 C12 115.2(4) . . ?
C65 C72 C73 121.8(3) . . ?
C65 C72 C79 123.9(3) . . ?
C79 C72 C73 114.2(3) . . ?
C24 C25 H25 119.4 . . ?
C26 C25 C24 121.2(4) . . ?
C26 C25 H25 119.4 . . ?
C9 C4 C5 119.4(3) . . ?
C3 C4 C9 115.4(3) . . ?
C3 C4 C5 125.2(3) . . ?
C67 C66 C65 119.4(4) . . ?
C67 C66 C71 118.6(4) . . ?
C71 C66 C65 121.9(4) . . ?
C8 C7 H7 119.8 . . ?
C8 C7 C6 120.3(4) . . ?
C6 C7 H7 119.8 . . ?
C46 C47 C52 121.5(3) . . ?
C48 C47 C46 118.8(3) . . ?
C48 C47 C52 119.6(3) . . ?
C51 C46 C47 119.1(3) . . ?
C45 C46 C51 115.9(3) . . ?
C45 C46 C47 125.0(3) . . ?
C73 C74 H74 119.3 . . ?
C73 C74 C75 121.3(4) . . ?
C75 C74 H74 119.3 . . ?
C75 C76 H76 119.9 . . ?
C75 C76 C77 120.3(4) . . ?
C77 C76 H76 119.9 . . ?
C53 C52 C47 121.8(3) . . ?
C53 C52 C56 117.0(3) . . ?
C56 C52 C47 121.1(3) . . ?
C61 C62 C65 120.2(3) . . ?
C63 C62 C65 123.1(3) . . ?
C63 C62 C61 116.7(3) . . ?
C50 C49 H49 120.4 . . ?
C50 C49 C48 119.3(4) . . ?
C48 C49 H49 120.4 . . ?
C4 C5 C10 122.7(3) . . ?
C6 C5 C4 117.7(3) . . ?
C6 C5 C10 119.4(3) . . ?
C36 C31 C30 119.6(3) . . ?
C36 C31 C32 118.0(3) . . ?
C32 C31 C30 122.3(3) . . ?
C52 C53 H53 120.6 . . ?
C52 C53 C54 118.9(4) . . ?
C54 C53 H53 120.6 . . ?
C61 C60 H60 119.7 . . ?
C61 C60 C59 120.5(4) . . ?
C59 C60 H60 119.7 . . ?
C4 C3 H3 119.9 . . ?
C2 C3 C4 120.3(3) . . ?
C2 C3 H3 119.9 . . ?
C62 C61 H61 118.8 . . ?
C60 C61 C62 122.3(4) . . ?
C60 C61 H61 118.8 . . ?
C80 C79 C72 120.0(3) . . ?
C84 C79 C72 122.2(3) . . ?
C84 C79 C80 117.8(4) . . ?
C66 C67 H67 119.6 . . ?
C68 C67 C66 120.7(4) . . ?
C68 C67 H67 119.6 . . ?
C3 C2 H2 119.7 . . ?
C3 C2 C1 120.6(4) . . ?
C1 C2 H2 119.7 . . ?
C74 C75 H75 120.1 . . ?
C76 C75 C74 119.8(4) . . ?
C76 C75 H75 120.1 . . ?
C7 C6 H6 118.5 . . ?
C5 C6 C7 122.9(3) . . ?
C5 C6 H6 118.5 . . ?
O2 C50 C51 120.8(3) . . ?
O2 C50 C49 118.4(4) . . ?
C49 C50 C51 120.7(3) . . ?
C10 C14 H14 119.6 . . ?
C13 C14 H14 119.6 . . ?
C13 C14 C10 120.8(4) . . ?
C16 C15 H15 117.0 . . ?
C16 C15 C1 125.9(4) . . ?
C1 C15 H15 117.0 . . ?
C52 C56 H56 120.1 . . ?
C55 C56 C52 119.7(4) . . ?
C55 C56 H56 120.1 . . ?
C62 C63 H63 119.6 . . ?
C64 C63 C62 120.8(4) . . ?
C64 C63 H63 119.6 . . ?
C47 C48 C49 122.4(3) . . ?
C47 C48 H48 118.8 . . ?
C49 C48 H48 118.8 . . ?
N1 C1 C2 121.2(3) . . ?
N1 C1 C15 118.9(3) . . ?
C2 C1 C15 119.8(3) . . ?
C60 C59 C64 117.7(3) . . ?
C60 C59 C58 118.7(4) . . ?
C64 C59 C58 123.6(4) . . ?
C31 C36 H36 119.5 . . ?
C31 C36 C35 120.9(4) . . ?
C35 C36 H36 119.5 . . ?
C46 C45 H45 119.7 . . ?
C44 C45 C46 120.5(4) . . ?
C44 C45 H45 119.7 . . ?
C37 C42 H42 119.5 . . ?
C41 C42 C37 120.9(4) . . ?
C41 C42 H42 119.5 . . ?
N3 C43 C44 121.9(3) . . ?
N3 C43 C57 118.2(4) . . ?
C44 C43 C57 119.9(4) . . ?
C63 C64 C59 121.8(4) . . ?
C63 C64 H64 119.1 . . ?
C59 C64 H64 119.1 . . ?
C25 C26 H26 120.1 . . ?
C27 C26 C25 119.9(4) . . ?
C27 C26 H26 120.1 . . ?
C45 C44 C43 120.3(4) . . ?
C45 C44 H44 119.9 . . ?
C43 C44 H44 119.9 . . ?
C59 C58 H58 117.0 . . ?
C57 C58 C59 126.0(4) . . ?
C57 C58 H58 117.0 . . ?
C73 C78 H78 120.0 . . ?
C73 C78 C77 120.0(4) . . ?
C77 C78 H78 120.0 . . ?
C37 C38 H38 119.9 . . ?
C37 C38 C39 120.1(4) . . ?
C39 C38 H38 119.9 . . ?
C14 C10 C5 122.7(3) . . ?
C11 C10 C5 121.4(4) . . ?
C11 C10 C14 115.6(3) . . ?
N4 C55 C56 123.7(4) . . ?
N4 C55 H55 118.1 . . ?
C56 C55 H55 118.1 . . ?
N4 C54 C53 124.2(4) . . ?
N4 C54 H54 117.9 . . ?
C53 C54 H54 117.9 . . ?
N2 C13 C14 124.1(4) . . ?
N2 C13 H13 117.9 . . ?
C14 C13 H13 117.9 . . ?
C76 C77 C78 120.1(4) . . ?
C76 C77 H77 119.9 . . ?
C78 C77 H77 119.9 . . ?
C79 C80 H80 119.4 . . ?
C81 C80 C79 121.2(4) . . ?
C81 C80 H80 119.4 . . ?
C43 C57 H57 117.5 . . ?
C58 C57 C43 125.1(4) . . ?
C58 C57 H57 117.5 . . ?
C66 C71 H71 119.7 . . ?
C70 C71 C66 120.6(5) . . ?
C70 C71 H71 119.7 . . ?
C36 C35 H35 119.9 . . ?
C34 C35 C36 120.3(4) . . ?
C34 C35 H35 119.9 . . ?
C35 C34 H34 120.2 . . ?
C35 C34 C33 119.6(4) . . ?
C33 C34 H34 120.2 . . ?
C10 C11 H11 120.4 . . ?
C10 C11 C12 119.2(4) . . ?
C12 C11 H11 120.4 . . ?
C31 C32 H32 119.5 . . ?
C33 C32 C31 121.0(4) . . ?
C33 C32 H32 119.5 . . ?
C67 C68 H68 120.0 . . ?
C69 C68 C67 119.9(5) . . ?
C69 C68 H68 120.0 . . ?
C42 C41 H41 119.9 . . ?
C40 C41 C42 120.1(4) . . ?
C40 C41 H41 119.9 . . ?
C24 C29 H29 119.9 . . ?
C24 C29 C28 120.2(4) . . ?
C28 C29 H29 119.9 . . ?
C26 C27 H27 119.8 . . ?
C26 C27 C28 120.3(4) . . ?
C28 C27 H27 119.8 . . ?
N2 C12 C11 124.9(4) . . ?
N2 C12 H12 117.5 . . ?
C11 C12 H12 117.5 . . ?
C79 C84 H84 119.6 . . ?
C79 C84 C83 120.7(4) . . ?
C83 C84 H84 119.6 . . ?
C38 C39 H39 119.9 . . ?
C40 C39 C38 120.2(5) . . ?
C40 C39 H39 119.9 . . ?
C68 C69 H69 119.8 . . ?
C68 C69 C70 120.4(5) . . ?
C70 C69 H69 119.8 . . ?
C71 C70 C69 119.6(5) . . ?
C71 C70 H70 120.2 . . ?
C69 C70 H70 120.2 . . ?
C80 C81 H81 120.3 . . ?
C82 C81 C80 119.4(5) . . ?
C82 C81 H81 120.3 . . ?
C29 C28 H28 120.0 . . ?
C27 C28 C29 120.1(4) . . ?
C27 C28 H28 120.0 . . ?
C41 C40 C39 119.8(4) . . ?
C41 C40 H40 120.1 . . ?
C39 C40 H40 120.1 . . ?
C34 C33 H33 119.9 . . ?
C32 C33 C34 120.2(4) . . ?
C32 C33 H33 119.9 . . ?
C81 C82 H82 119.6 . . ?
C81 C82 C83 120.9(5) . . ?
C83 C82 H82 119.6 . . ?
C84 C83 H83 120.0 . . ?
C82 C83 C84 119.9(5) . . ?
C82 C83 H83 120.0 . . ?
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
O1 H1 0.8200 . ?
O1 C8 1.353(4) . ?
O2 H2A 0.8200 . ?
O2 C50 1.356(4) . ?
N1 C9 1.357(4) . ?
N1 C1 1.319(4) . ?
N3 C51 1.368(4) . ?
N3 C43 1.331(4) . ?
N4 C55 1.321(5) . ?
N4 C54 1.323(5) . ?
C17 C18 1.389(5) . ?
C17 C22 1.392(5) . ?
C17 C16 1.464(4) . ?
C23 C20 1.487(4) . ?
C23 C24 1.491(4) . ?
C23 C30 1.354(4) . ?
C20 C21 1.386(5) . ?
C20 C19 1.387(5) . ?
C73 C72 1.492(4) . ?
C73 C74 1.373(5) . ?
C73 C78 1.386(5) . ?
C21 H21 0.9300 . ?
C21 C22 1.387(4) . ?
C24 C25 1.382(5) . ?
C24 C29 1.383(5) . ?
C37 C30 1.498(4) . ?
C37 C42 1.381(5) . ?
C37 C38 1.369(5) . ?
C65 C72 1.350(5) . ?
C65 C66 1.501(5) . ?
C65 C62 1.488(4) . ?
C19 H19 0.9300 . ?
C19 C18 1.380(4) . ?
C18 H18 0.9300 . ?
C8 C9 1.416(5) . ?
C8 C7 1.357(5) . ?
C22 H22 0.9300 . ?
C30 C31 1.483(5) . ?
C9 C4 1.421(4) . ?
C16 H16 0.9300 . ?
C16 C15 1.327(4) . ?
C51 C46 1.418(4) . ?
C51 C50 1.420(5) . ?
N2 C13 1.317(5) . ?
N2 C12 1.332(5) . ?
C72 C79 1.489(5) . ?
C25 H25 0.9300 . ?
C25 C26 1.382(5) . ?
C4 C5 1.425(4) . ?
C4 C3 1.411(5) . ?
C66 C67 1.380(5) . ?
C66 C71 1.386(5) . ?
C7 H7 0.9300 . ?
C7 C6 1.387(5) . ?
C47 C46 1.422(4) . ?
C47 C52 1.487(4) . ?
C47 C48 1.377(5) . ?
C46 C45 1.406(5) . ?
C74 H74 0.9300 . ?
C74 C75 1.385(5) . ?
C76 H76 0.9300 . ?
C76 C75 1.358(5) . ?
C76 C77 1.366(5) . ?
C52 C53 1.378(5) . ?
C52 C56 1.379(5) . ?
C62 C61 1.397(5) . ?
C62 C63 1.386(5) . ?
C49 H49 0.9300 . ?
C49 C50 1.363(5) . ?
C49 C48 1.401(4) . ?
C5 C6 1.375(5) . ?
C5 C10 1.482(4) . ?
C31 C36 1.377(5) . ?
C31 C32 1.377(5) . ?
C53 H53 0.9300 . ?
C53 C54 1.384(5) . ?
C60 H60 0.9300 . ?
C60 C61 1.377(4) . ?
C60 C59 1.379(5) . ?
C3 H3 0.9300 . ?
C3 C2 1.353(4) . ?
C61 H61 0.9300 . ?
C79 C80 1.387(5) . ?
C79 C84 1.360(5) . ?
C67 H67 0.9300 . ?
C67 C68 1.377(5) . ?
C2 H2 0.9300 . ?
C2 C1 1.411(5) . ?
C75 H75 0.9300 . ?
C6 H6 0.9300 . ?
C14 H14 0.9300 . ?
C14 C10 1.385(5) . ?
C14 C13 1.372(4) . ?
C15 H15 0.9300 . ?
C15 C1 1.454(4) . ?
C56 H56 0.9300 . ?
C56 C55 1.375(5) . ?
C63 H63 0.9300 . ?
C63 C64 1.384(5) . ?
C48 H48 0.9300 . ?
C59 C64 1.386(5) . ?
C59 C58 1.485(5) . ?
C36 H36 0.9300 . ?
C36 C35 1.386(5) . ?
C45 H45 0.9300 . ?
C45 C44 1.350(4) . ?
C42 H42 0.9300 . ?
C42 C41 1.371(5) . ?
C43 C44 1.400(5) . ?
C43 C57 1.471(5) . ?
C64 H64 0.9300 . ?
C26 H26 0.9300 . ?
C26 C27 1.356(6) . ?
C44 H44 0.9300 . ?
C58 H58 0.9300 . ?
C58 C57 1.301(4) . ?
C78 H78 0.9300 . ?
C78 C77 1.395(5) . ?
C38 H38 0.9300 . ?
C38 C39 1.385(5) . ?
C10 C11 1.381(5) . ?
C55 H55 0.9300 . ?
C54 H54 0.9300 . ?
C13 H13 0.9300 . ?
C77 H77 0.9300 . ?
C80 H80 0.9300 . ?
C80 C81 1.375(5) . ?
C57 H57 0.9300 . ?
C71 H71 0.9300 . ?
C71 C70 1.376(5) . ?
C35 H35 0.9300 . ?
C35 C34 1.355(6) . ?
C34 H34 0.9300 . ?
C34 C33 1.378(6) . ?
C11 H11 0.9300 . ?
C11 C12 1.382(5) . ?
C32 H32 0.9300 . ?
C32 C33 1.375(5) . ?
C68 H68 0.9300 . ?
C68 C69 1.362(7) . ?
C41 H41 0.9300 . ?
C41 C40 1.359(6) . ?
C29 H29 0.9300 . ?
C29 C28 1.393(5) . ?
C27 H27 0.9300 . ?
C27 C28 1.368(6) . ?
C12 H12 0.9300 . ?
C84 H84 0.9300 . ?
C84 C83 1.383(6) . ?
C39 H39 0.9300 . ?
C39 C40 1.370(7) . ?
C69 H69 0.9300 . ?
C69 C70 1.378(7) . ?
C70 H70 0.9300 . ?
C81 H81 0.9300 . ?
C81 C82 1.344(7) . ?
C28 H28 0.9300 . ?
C40 H40 0.9300 . ?
C33 H33 0.9300 . ?
C82 H82 0.9300 . ?
C82 C83 1.354(7) . ?
C83 H83 0.9300 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O1 H1 N4 0.82 2.17 2.841(4) 139.2 1_554 yes
O2 H2A N2 0.82 2.15 2.766(4) 132.5 . yes
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
O1 C8 C9 N1 2.5(5) . . . . ?
O1 C8 C9 C4 179.4(3) . . . . ?
O1 C8 C7 C6 178.4(3) . . . . ?
N1 C9 C4 C5 180.0(3) . . . . ?
N1 C9 C4 C3 2.2(5) . . . . ?
N3 C51 C46 C47 -177.0(3) . . . . ?
N3 C51 C46 C45 -0.3(5) . . . . ?
N3 C51 C50 O2 -5.2(5) . . . . ?
N3 C51 C50 C49 173.2(3) . . . . ?
N3 C43 C44 C45 1.9(6) . . . . ?
N3 C43 C57 C58 15.1(6) . . . . ?
C17 C16 C15 C1 178.8(3) . . . . ?
C23 C20 C21 C22 171.9(3) . . . . ?
C23 C20 C19 C18 -172.1(3) . . . . ?
C23 C24 C25 C26 176.9(3) . . . . ?
C23 C24 C29 C28 -176.9(4) . . . . ?
C23 C30 C31 C36 -136.2(4) . . . . ?
C23 C30 C31 C32 46.7(6) . . . . ?
C20 C23 C24 C25 52.0(4) . . . . ?
C20 C23 C24 C29 -127.5(4) . . . . ?
C20 C23 C30 C37 6.1(5) . . . . ?
C20 C23 C30 C31 -174.8(3) . . . . ?
C20 C21 C22 C17 0.9(5) . . . . ?
C20 C19 C18 C17 -0.6(5) . . . . ?
C73 C72 C79 C80 -49.8(5) . . . . ?
C73 C72 C79 C84 129.0(4) . . . . ?
C73 C74 C75 C76 -0.1(5) . . . . ?
C73 C78 C77 C76 -1.2(6) . . . . ?
C21 C20 C19 C18 4.6(5) . . . . ?
C24 C23 C20 C21 55.3(4) . . . . ?
C24 C23 C20 C19 -128.1(3) . . . . ?
C24 C23 C30 C37 -173.8(3) . . . . ?
C24 C23 C30 C31 5.3(6) . . . . ?
C24 C25 C26 C27 0.9(6) . . . . ?
C24 C29 C28 C27 -0.8(7) . . . . ?
C37 C30 C31 C36 42.9(5) . . . . ?
C37 C30 C31 C32 -134.2(4) . . . . ?
C37 C42 C41 C40 0.4(6) . . . . ?
C37 C38 C39 C40 2.0(6) . . . . ?
C65 C72 C79 C80 128.7(4) . . . . ?
C65 C72 C79 C84 -52.5(5) . . . . ?
C65 C66 C67 C68 -174.4(3) . . . . ?
C65 C66 C71 C70 175.1(3) . . . . ?
C65 C62 C61 C60 -178.4(3) . . . . ?
C65 C62 C63 C64 178.8(4) . . . . ?
C19 C20 C21 C22 -4.7(5) . . . . ?
C18 C17 C22 C21 3.0(5) . . . . ?
C18 C17 C16 C15 -14.2(5) . . . . ?
C8 C9 C4 C5 3.3(5) . . . . ?
C8 C9 C4 C3 -174.4(3) . . . . ?
C8 C7 C6 C5 1.1(6) . . . . ?
C22 C17 C18 C19 -3.2(5) . . . . ?
C22 C17 C16 C15 164.3(4) . . . . ?
C30 C23 C20 C21 -124.6(4) . . . . ?
C30 C23 C20 C19 52.0(5) . . . . ?
C30 C23 C24 C25 -128.1(4) . . . . ?
C30 C23 C24 C29 52.4(5) . . . . ?
C30 C37 C42 C41 -179.1(3) . . . . ?
C30 C37 C38 C39 177.9(3) . . . . ?
C30 C31 C36 C35 -179.7(4) . . . . ?
C30 C31 C32 C33 179.4(4) . . . . ?
C9 N1 C1 C2 -0.4(5) . . . . ?
C9 N1 C1 C15 -177.4(3) . . . . ?
C9 C8 C7 C6 -1.6(6) . . . . ?
C9 C4 C5 C6 -3.8(5) . . . . ?
C9 C4 C5 C10 172.7(3) . . . . ?
C9 C4 C3 C2 -1.5(5) . . . . ?
C16 C17 C18 C19 175.3(3) . . . . ?
C16 C17 C22 C21 -175.5(3) . . . . ?
C16 C15 C1 N1 -18.9(6) . . . . ?
C16 C15 C1 C2 164.0(4) . . . . ?
C51 N3 C43 C44 -3.5(5) . . . . ?
C51 N3 C43 C57 175.1(3) . . . . ?
C51 C46 C45 C44 -1.4(5) . . . . ?
C72 C73 C74 C75 178.5(3) . . . . ?
C72 C73 C78 C77 -177.9(3) . . . . ?
C72 C65 C66 C67 126.3(4) . . . . ?
C72 C65 C66 C71 -51.8(5) . . . . ?
C72 C65 C62 C61 133.6(4) . . . . ?
C72 C65 C62 C63 -47.2(5) . . . . ?
C72 C79 C80 C81 -178.5(4) . . . . ?
C72 C79 C84 C83 179.6(4) . . . . ?
C25 C24 C29 C28 3.6(6) . . . . ?
C25 C26 C27 C28 2.0(7) . . . . ?
C4 C5 C6 C7 1.7(6) . . . . ?
C4 C5 C10 C14 -40.2(5) . . . . ?
C4 C5 C10 C11 145.9(4) . . . . ?
C4 C3 C2 C1 -0.1(6) . . . . ?
C66 C65 C72 C73 -6.1(5) . . . . ?
C66 C65 C72 C79 175.5(3) . . . . ?
C66 C65 C62 C61 -46.8(5) . . . . ?
C66 C65 C62 C63 132.3(4) . . . . ?
C66 C67 C68 C69 -1.5(6) . . . . ?
C66 C71 C70 C69 0.0(6) . . . . ?
C7 C8 C9 N1 -177.5(3) . . . . ?
C7 C8 C9 C4 -0.6(5) . . . . ?
C47 C46 C45 C44 175.1(4) . . . . ?
C47 C52 C53 C54 -177.9(3) . . . . ?
C47 C52 C56 C55 177.6(3) . . . . ?
C46 C51 C50 O2 177.6(3) . . . . ?
C46 C51 C50 C49 -4.0(5) . . . . ?
C46 C47 C52 C53 -127.3(4) . . . . ?
C46 C47 C52 C56 54.4(5) . . . . ?
C46 C47 C48 C49 -2.8(6) . . . . ?
C46 C45 C44 C43 0.7(6) . . . . ?
C74 C73 C72 C65 -54.8(5) . . . . ?
C74 C73 C72 C79 123.7(4) . . . . ?
C74 C73 C78 C77 3.5(5) . . . . ?
C52 C47 C46 C51 -174.8(3) . . . . ?
C52 C47 C46 C45 8.7(5) . . . . ?
C52 C47 C48 C49 175.4(3) . . . . ?
C52 C53 C54 N4 1.1(6) . . . . ?
C52 C56 C55 N4 -0.3(6) . . . . ?
C62 C65 C72 C73 173.4(3) . . . . ?
C62 C65 C72 C79 -5.0(6) . . . . ?
C62 C65 C66 C67 -53.2(5) . . . . ?
C62 C65 C66 C71 128.6(4) . . . . ?
C62 C63 C64 C59 -0.7(6) . . . . ?
C5 C4 C3 C2 -179.0(3) . . . . ?
C5 C10 C11 C12 174.3(3) . . . . ?
C31 C36 C35 C34 1.4(7) . . . . ?
C31 C32 C33 C34 -0.9(7) . . . . ?
C53 C52 C56 C55 -0.8(5) . . . . ?
C60 C59 C64 C63 3.2(6) . . . . ?
C60 C59 C58 C57 -165.8(4) . . . . ?
C3 C4 C5 C6 173.7(4) . . . . ?
C3 C4 C5 C10 -9.8(5) . . . . ?
C3 C2 C1 N1 1.1(6) . . . . ?
C3 C2 C1 C15 178.1(3) . . . . ?
C61 C62 C63 C64 -2.0(6) . . . . ?
C61 C60 C59 C64 -2.9(6) . . . . ?
C61 C60 C59 C58 178.6(3) . . . . ?
C79 C80 C81 C82 -1.7(7) . . . . ?
C79 C84 C83 C82 -0.5(8) . . . . ?
C67 C66 C71 C70 -3.0(5) . . . . ?
C67 C68 C69 C70 -1.6(7) . . . . ?
C75 C76 C77 C78 -1.8(6) . . . . ?
C6 C5 C10 C14 136.2(4) . . . . ?
C6 C5 C10 C11 -37.6(5) . . . . ?
C50 C51 C46 C47 0.0(5) . . . . ?
C50 C51 C46 C45 176.7(3) . . . . ?
C50 C49 C48 C47 -1.2(6) . . . . ?
C14 C10 C11 C12 0.1(6) . . . . ?
C56 C52 C53 C54 0.4(5) . . . . ?
C63 C62 C61 C60 2.4(6) . . . . ?
C48 C47 C46 C51 3.3(5) . . . . ?
C48 C47 C46 C45 -173.1(4) . . . . ?
C48 C47 C52 C53 54.6(5) . . . . ?
C48 C47 C52 C56 -123.7(4) . . . . ?
C48 C49 C50 O2 -177.0(3) . . . . ?
C48 C49 C50 C51 4.6(6) . . . . ?
C1 N1 C9 C8 175.5(3) . . . . ?
C1 N1 C9 C4 -1.3(5) . . . . ?
C59 C60 C61 C62 0.1(6) . . . . ?
C59 C58 C57 C43 -178.4(4) . . . . ?
C36 C31 C32 C33 2.3(7) . . . . ?
C36 C35 C34 C33 0.1(7) . . . . ?
C42 C37 C30 C23 60.9(5) . . . . ?
C42 C37 C30 C31 -118.3(4) . . . . ?
C42 C37 C38 C39 -3.0(5) . . . . ?
C42 C41 C40 C39 -1.4(7) . . . . ?
C43 N3 C51 C46 2.7(5) . . . . ?
C43 N3 C51 C50 -174.3(3) . . . . ?
C64 C59 C58 C57 15.7(6) . . . . ?
C26 C27 C28 C29 -2.0(7) . . . . ?
C44 C43 C57 C58 -166.2(4) . . . . ?
C58 C59 C64 C63 -178.3(4) . . . . ?
C78 C73 C72 C65 126.7(4) . . . . ?
C78 C73 C72 C79 -54.8(4) . . . . ?
C78 C73 C74 C75 -2.9(5) . . . . ?
C38 C37 C30 C23 -120.0(4) . . . . ?
C38 C37 C30 C31 60.8(4) . . . . ?
C38 C37 C42 C41 1.8(5) . . . . ?
C38 C39 C40 C41 0.2(7) . . . . ?
C10 C5 C6 C7 -175.0(3) . . . . ?
C10 C14 C13 N2 -0.3(6) . . . . ?
C10 C11 C12 N2 0.2(7) . . . . ?
C55 N4 C54 C53 -2.1(6) . . . . ?
C54 N4 C55 C56 1.7(6) . . . . ?
C13 N2 C12 C11 -0.5(6) . . . . ?
C13 C14 C10 C5 -174.2(3) . . . . ?
C13 C14 C10 C11 0.0(5) . . . . ?
C77 C76 C75 C74 2.5(6) . . . . ?
C80 C79 C84 C83 -1.7(6) . . . . ?
C80 C81 C82 C83 -0.6(9) . . . . ?
C57 C43 C44 C45 -176.7(4) . . . . ?
C71 C66 C67 C68 3.8(6) . . . . ?
C35 C34 C33 C32 -0.3(8) . . . . ?
C32 C31 C36 C35 -2.5(6) . . . . ?
C68 C69 C70 C71 2.4(7) . . . . ?
C29 C24 C25 C26 -3.6(5) . . . . ?
C12 N2 C13 C14 0.6(6) . . . . ?
C84 C79 C80 C81 2.8(6) . . . . ?
C81 C82 C83 C84 1.7(9) . . . . ?
