#------------------------------------------------------------------------------
#$Date: 2021-10-29 05:32:18 +0300 (Fri, 29 Oct 2021) $
#$Revision: 270154 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/38/7243802.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_7243802
loop_
_publ_author_name
'Kim, Min-Ji'
'Ahn, Mina'
'Chae, Minjung'
'Kim, Sanghyun'
'Kim, Daehoon'
'Wee, Kyung-Ryang'
_publ_section_title
;
   meta-Terphenyl linked donor--π--acceptor dyads: intramolecular
 charge transfer controlled by electron acceptor group tuning
;
_journal_issue                   55
_journal_name_full               'RSC Advances'
_journal_page_first              34945
_journal_page_last               34954
_journal_paper_doi               10.1039/D1RA06602A
_journal_volume                  11
_journal_year                    2021
_chemical_formula_moiety         'C45 H32 N4'
_chemical_formula_sum            'C45 H32 N4'
_chemical_formula_weight         628.74
_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     direct
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2021-06-23 deposited with the CCDC.	2021-10-21 downloaded from the CCDC.
;
_cell_angle_alpha                91.599(15)
_cell_angle_beta                 94.106(17)
_cell_angle_gamma                104.334(16)
_cell_formula_units_Z            4
_cell_length_a                   9.945(6)
_cell_length_b                   18.098(8)
_cell_length_c                   18.778(10)
_cell_measurement_reflns_used    4283
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      27.81
_cell_measurement_theta_min      2.32
_cell_volume                     3262(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'PHOTON III M14'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1893
_diffrn_reflns_av_unetI/netI     0.1415
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            79354
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         2.121
_exptl_absorpt_coefficient_mu    0.076
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5900
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.280
_exptl_crystal_description       block
_exptl_crystal_F_000             1320
_exptl_crystal_size_max          0.211
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.048
_refine_diff_density_max         0.266
_refine_diff_density_min         -0.262
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     883
_refine_ls_number_reflns         12825
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.2074
_refine_ls_R_factor_gt           0.0725
_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)+(0.0900P)²+0.0541P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1612
_refine_ls_wR_factor_ref         0.2514
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5066
_reflns_number_total             12825
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ra06602a2.cif
_cod_data_source_block           Tria
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_cell_volume        3263(3)
_cod_database_code               7243802
_shelx_shelxl_version_number     2014/7
_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. 
;
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
N1 N 0.3124(3) 0.78282(17) 0.95703(16) 0.0486(9) Uani 1 1 d . . . . .
N2 N -0.0974(3) 0.18635(17) 0.48558(16) 0.0482(9) Uani 1 1 d . . . . .
N3 N -0.1742(3) 0.30040(17) 0.47712(17) 0.0498(9) Uani 1 1 d . . . . .
N4 N -0.2781(3) 0.19355(18) 0.39838(16) 0.0479(9) Uani 1 1 d . . . . .
C1 C 0.3797(4) 0.8181(2) 1.0231(2) 0.0449(10) Uani 1 1 d . . . . .
C2 C 0.4574(4) 0.8929(2) 1.0274(2) 0.0569(12) Uani 1 1 d . . . . .
H2 H 0.4693 0.9207 0.9858 0.068 Uiso 1 1 calc R U . . .
C3 C 0.5178(5) 0.9270(3) 1.0923(3) 0.0695(14) Uani 1 1 d . . . . .
H3 H 0.5698 0.9781 1.0949 0.083 Uiso 1 1 calc R U . . .
C4 C 0.5022(5) 0.8862(3) 1.1541(2) 0.0710(14) Uani 1 1 d . . . . .
H4 H 0.5414 0.9097 1.1986 0.085 Uiso 1 1 calc R U . . .
C5 C 0.4289(5) 0.8111(3) 1.1491(2) 0.0654(13) Uani 1 1 d . . . . .
H5 H 0.4209 0.7825 1.1903 0.079 Uiso 1 1 calc R U . . .
C6 C 0.3663(4) 0.7769(2) 1.0841(2) 0.0533(11) Uani 1 1 d . . . . .
H6 H 0.3149 0.7256 1.0815 0.064 Uiso 1 1 calc R U . . .
C7 C 0.2635(4) 0.8269(2) 0.9040(2) 0.0470(10) Uani 1 1 d . . . . .
C8 C 0.1946(4) 0.8813(2) 0.9218(2) 0.0573(12) Uani 1 1 d . . . . .
H8 H 0.1788 0.8895 0.9698 0.069 Uiso 1 1 calc R U . . .
C9 C 0.1484(5) 0.9239(2) 0.8697(2) 0.0672(13) Uani 1 1 d . . . . .
H9 H 0.1028 0.9613 0.8828 0.081 Uiso 1 1 calc R U . . .
C10 C 0.1681(5) 0.9123(3) 0.7994(2) 0.0679(14) Uani 1 1 d . . . . .
H10 H 0.1358 0.9412 0.7643 0.081 Uiso 1 1 calc R U . . .
C11 C 0.2359(5) 0.8580(2) 0.7807(2) 0.0679(14) Uani 1 1 d . . . . .
H11 H 0.2501 0.8495 0.7326 0.081 Uiso 1 1 calc R U . . .
C12 C 0.2836(4) 0.8155(2) 0.8328(2) 0.0561(12) Uani 1 1 d . . . . .
H12 H 0.3301 0.7786 0.8196 0.067 Uiso 1 1 calc R U . . .
C13 C 0.3166(4) 0.7067(2) 0.93771(19) 0.0428(10) Uani 1 1 d . . . . .
C14 C 0.2016(4) 0.6579(2) 0.9010(2) 0.0514(11) Uani 1 1 d . . . . .
H14 H 0.1184 0.6735 0.8935 0.062 Uiso 1 1 calc R U . . .
C15 C 0.2076(4) 0.5864(2) 0.8753(2) 0.0486(11) Uani 1 1 d . . . . .
H15 H 0.1283 0.5540 0.8507 0.058 Uiso 1 1 calc R U . . .
C16 C 0.3296(4) 0.5617(2) 0.88538(19) 0.0407(10) Uani 1 1 d . . . . .
C17 C 0.4421(4) 0.6104(2) 0.92551(19) 0.0461(10) Uani 1 1 d . . . . .
H17 H 0.5239 0.5942 0.9355 0.055 Uiso 1 1 calc R U . . .
C18 C 0.4363(4) 0.6818(2) 0.95082(19) 0.0472(11) Uani 1 1 d . . . . .
H18 H 0.5141 0.7136 0.9771 0.057 Uiso 1 1 calc R U . . .
C19 C 0.3404(4) 0.4874(2) 0.8545(2) 0.0412(10) Uani 1 1 d . . . . .
C20 C 0.2611(4) 0.4556(2) 0.7913(2) 0.0469(10) Uani 1 1 d . . . . .
H20 H 0.2010 0.4825 0.7694 0.056 Uiso 1 1 calc R U . . .
C21 C 0.2668(4) 0.3868(2) 0.7596(2) 0.0462(10) Uani 1 1 d . . . . .
C22 C 0.3582(4) 0.3482(2) 0.7919(2) 0.0574(12) Uani 1 1 d . . . . .
H22 H 0.3662 0.3017 0.7711 0.069 Uiso 1 1 calc R U . . .
C23 C 0.4373(4) 0.3782(2) 0.8543(2) 0.0567(12) Uani 1 1 d . . . . .
H23 H 0.4978 0.3515 0.8761 0.068 Uiso 1 1 calc R U . . .
C24 C 0.4288(4) 0.4466(2) 0.8851(2) 0.0500(11) Uani 1 1 d . . . . .
H24 H 0.4837 0.4659 0.9276 0.060 Uiso 1 1 calc R U . . .
C25 C 0.1775(4) 0.3548(2) 0.6927(2) 0.0467(10) Uani 1 1 d . . . . .
C26 C 0.1054(6) 0.3961(3) 0.6527(3) 0.0920(19) Uani 1 1 d . . . . .
H26 H 0.1151 0.4477 0.6664 0.110 Uiso 1 1 calc R U . . .
C27 C 0.0186(5) 0.3654(3) 0.5927(2) 0.0845(18) Uani 1 1 d . . . . .
H27 H -0.0296 0.3962 0.5672 0.101 Uiso 1 1 calc R U . . .
C28 C 0.0013(4) 0.2917(2) 0.5697(2) 0.0448(10) Uani 1 1 d . . . . .
C29 C 0.0756(6) 0.2504(2) 0.6080(3) 0.0879(18) Uani 1 1 d . . . . .
H29 H 0.0681 0.1993 0.5935 0.105 Uiso 1 1 calc R U . . .
C30 C 0.1620(6) 0.2820(3) 0.6680(3) 0.0904(19) Uani 1 1 d . . . . .
H30 H 0.2122 0.2516 0.6926 0.109 Uiso 1 1 calc R U . . .
C31 C -0.0949(4) 0.2578(2) 0.5071(2) 0.0448(10) Uani 1 1 d . . . . .
C32 C -0.1926(4) 0.1564(2) 0.4311(2) 0.0456(10) Uani 1 1 d . . . . .
C33 C -0.2631(4) 0.2658(2) 0.4219(2) 0.0449(10) Uani 1 1 d . . . . .
C34 C -0.2032(4) 0.0767(2) 0.40699(19) 0.0460(10) Uani 1 1 d . . . . .
C35 C -0.0925(5) 0.0437(2) 0.4206(2) 0.0597(12) Uani 1 1 d . . . . .
H35 H -0.0088 0.0729 0.4441 0.072 Uiso 1 1 calc R U . . .
C36 C -0.1041(5) -0.0315(2) 0.3999(2) 0.0705(14) Uani 1 1 d . . . . .
H36 H -0.0287 -0.0534 0.4094 0.085 Uiso 1 1 calc R U . . .
C37 C -0.2266(6) -0.0745(2) 0.3653(2) 0.0679(13) Uani 1 1 d . . . . .
H37 H -0.2344 -0.1257 0.3511 0.081 Uiso 1 1 calc R U . . .
C38 C -0.3374(5) -0.0429(2) 0.3515(2) 0.0603(12) Uani 1 1 d . . . . .
H38 H -0.4214 -0.0727 0.3287 0.072 Uiso 1 1 calc R U . . .
C39 C -0.3252(5) 0.0328(2) 0.3709(2) 0.0545(11) Uani 1 1 d . . . . .
H39 H -0.3998 0.0548 0.3598 0.065 Uiso 1 1 calc R U . . .
C40 C -0.3481(4) 0.3109(2) 0.3841(2) 0.0481(10) Uani 1 1 d . . . . .
C41 C -0.3331(5) 0.3871(2) 0.4032(2) 0.0649(13) Uani 1 1 d . . . . .
H41 H -0.2721 0.4099 0.4427 0.078 Uiso 1 1 calc R U . . .
C42 C -0.4071(5) 0.4301(3) 0.3644(3) 0.0791(15) Uani 1 1 d . . . . .
H42 H -0.3954 0.4820 0.3773 0.095 Uiso 1 1 calc R U . . .
C43 C -0.4977(5) 0.3969(3) 0.3072(3) 0.0793(16) Uani 1 1 d . . . . .
H43 H -0.5477 0.4261 0.2808 0.095 Uiso 1 1 calc R U . . .
C44 C -0.5150(5) 0.3215(3) 0.2888(3) 0.0796(15) Uani 1 1 d . . . . .
H44 H -0.5779 0.2989 0.2498 0.096 Uiso 1 1 calc R U . . .
C45 C -0.4412(5) 0.2782(2) 0.3267(2) 0.0626(12) Uani 1 1 d . . . . .
H45 H -0.4542 0.2262 0.3136 0.075 Uiso 1 1 calc R U . . .
N5 N 0.8235(3) 0.78552(17) 0.97636(16) 0.0481(9) Uani 1 1 d . . . . .
N6 N 0.3994(3) 0.19030(17) 0.48759(16) 0.0495(9) Uani 1 1 d . . . . .
N7 N 0.3328(3) 0.30679(18) 0.47671(17) 0.0529(9) Uani 1 1 d . . . . .
N8 N 0.2299(3) 0.20161(18) 0.39572(17) 0.0529(9) Uani 1 1 d . . . . .
C46 C 0.8730(4) 0.8042(2) 1.0506(2) 0.0469(10) Uani 1 1 d . . . . .
C47 C 1.0045(4) 0.7987(2) 1.0752(2) 0.0477(11) Uani 1 1 d . . . . .
H47 H 1.0614 0.7812 1.0443 0.057 Uiso 1 1 calc R U . . .
C48 C 1.0515(5) 0.8192(2) 1.1461(2) 0.0601(12) Uani 1 1 d . . . . .
H48 H 1.1408 0.8156 1.1632 0.072 Uiso 1 1 calc R U . . .
C49 C 0.9687(5) 0.8446(2) 1.1914(2) 0.0676(13) Uani 1 1 d . . . . .
H49 H 1.0012 0.8585 1.2394 0.081 Uiso 1 1 calc R U . . .
C50 C 0.8387(5) 0.8498(3) 1.1668(2) 0.0715(14) Uani 1 1 d . . . . .
H50 H 0.7821 0.8673 1.1980 0.086 Uiso 1 1 calc R U . . .
C51 C 0.7898(5) 0.8293(2) 1.0959(2) 0.0600(12) Uani 1 1 d . . . . .
H51 H 0.7002 0.8326 1.0791 0.072 Uiso 1 1 calc R U . . .
C52 C 0.7833(4) 0.8433(2) 0.9370(2) 0.0458(10) Uani 1 1 d . . . . .
C53 C 0.8457(5) 0.9190(2) 0.9550(2) 0.0628(13) Uani 1 1 d . . . . .
H53 H 0.9158 0.9317 0.9928 0.075 Uiso 1 1 calc R U . . .
C54 C 0.8070(5) 0.9767(3) 0.9183(3) 0.0734(14) Uani 1 1 d . . . . .
H54 H 0.8504 1.0281 0.9313 0.088 Uiso 1 1 calc R U . . .
C55 C 0.7049(6) 0.9587(3) 0.8626(3) 0.0766(15) Uani 1 1 d . . . . .
H55 H 0.6775 0.9975 0.8375 0.092 Uiso 1 1 calc R U . . .
C56 C 0.6441(5) 0.8837(3) 0.8444(2) 0.0702(14) Uani 1 1 d . . . . .
H56 H 0.5760 0.8712 0.8057 0.084 Uiso 1 1 calc R U . . .
C57 C 0.6803(4) 0.8261(2) 0.8815(2) 0.0558(12) Uani 1 1 d . . . . .
H57 H 0.6347 0.7750 0.8690 0.067 Uiso 1 1 calc R U . . .
C58 C 0.8217(4) 0.7128(2) 0.9468(2) 0.0418(10) Uani 1 1 d . . . . .
C59 C 0.8330(4) 0.7003(2) 0.8739(2) 0.0503(11) Uani 1 1 d . . . . .
H59 H 0.8443 0.7413 0.8433 0.060 Uiso 1 1 calc R U . . .
C60 C 0.8275(4) 0.6275(2) 0.8465(2) 0.0479(10) Uani 1 1 d . . . . .
H60 H 0.8313 0.6198 0.7970 0.057 Uiso 1 1 calc R U . . .
C61 C 0.8166(4) 0.5658(2) 0.8897(2) 0.0414(10) Uani 1 1 d . . . . .
C62 C 0.8070(4) 0.5789(2) 0.9626(2) 0.0453(10) Uani 1 1 d . . . . .
H62 H 0.8002 0.5383 0.9934 0.054 Uiso 1 1 calc R U . . .
C63 C 0.8072(4) 0.6504(2) 0.9901(2) 0.0441(10) Uani 1 1 d . . . . .
H63 H 0.7974 0.6573 1.0391 0.053 Uiso 1 1 calc R U . . .
C64 C 0.8234(4) 0.4905(2) 0.8589(2) 0.0435(10) Uani 1 1 d . . . . .
C65 C 0.7537(4) 0.4616(2) 0.7926(2) 0.0457(10) Uani 1 1 d . . . . .
H65 H 0.6972 0.4894 0.7689 0.055 Uiso 1 1 calc R U . . .
C66 C 0.7648(4) 0.3937(2) 0.7607(2) 0.0443(10) Uani 1 1 d . . . . .
C67 C 0.8530(4) 0.3550(2) 0.7954(2) 0.0569(12) Uani 1 1 d . . . . .
H67 H 0.8674 0.3105 0.7736 0.068 Uiso 1 1 calc R U . . .
C68 C 0.9202(4) 0.3816(2) 0.8621(2) 0.0590(12) Uani 1 1 d . . . . .
H68 H 0.9777 0.3541 0.8856 0.071 Uiso 1 1 calc R U . . .
C69 C 0.9034(4) 0.4472(2) 0.8937(2) 0.0521(11) Uani 1 1 d . . . . .
H69 H 0.9465 0.4633 0.9396 0.062 Uiso 1 1 calc R U . . .
C70 C 0.6798(4) 0.3613(2) 0.6924(2) 0.0443(10) Uani 1 1 d . . . . .
C71 C 0.6107(5) 0.4038(2) 0.6505(2) 0.0666(14) Uani 1 1 d . . . . .
H71 H 0.6237 0.4560 0.6628 0.080 Uiso 1 1 calc R U . . .
C72 C 0.5237(5) 0.3728(2) 0.5915(2) 0.0658(14) Uani 1 1 d . . . . .
H72 H 0.4767 0.4036 0.5652 0.079 Uiso 1 1 calc R U . . .
C73 C 0.5043(4) 0.2973(2) 0.5702(2) 0.0467(10) Uani 1 1 d . . . . .
C74 C 0.5756(5) 0.2545(2) 0.6098(2) 0.0608(13) Uani 1 1 d . . . . .
H74 H 0.5659 0.2030 0.5960 0.073 Uiso 1 1 calc R U . . .
C75 C 0.6618(5) 0.2864(2) 0.6699(2) 0.0576(12) Uani 1 1 d . . . . .
H75 H 0.7095 0.2558 0.6960 0.069 Uiso 1 1 calc R U . . .
C76 C 0.4076(4) 0.2628(2) 0.5077(2) 0.0466(10) Uani 1 1 d . . . . .
C77 C 0.3098(4) 0.1627(2) 0.4303(2) 0.0473(10) Uani 1 1 d . . . . .
C78 C 0.2446(4) 0.2732(2) 0.4208(2) 0.0497(11) Uani 1 1 d . . . . .
C79 C 0.2983(4) 0.0832(2) 0.4046(2) 0.0480(10) Uani 1 1 d . . . . .
C80 C 0.3408(4) 0.0318(2) 0.4477(2) 0.0557(12) Uani 1 1 d . . . . .
H80 H 0.3806 0.0476 0.4943 0.067 Uiso 1 1 calc R U . . .
C81 C 0.3260(5) -0.0427(2) 0.4237(2) 0.0614(12) Uani 1 1 d . . . . .
H81 H 0.3551 -0.0773 0.4539 0.074 Uiso 1 1 calc R U . . .
C82 C 0.2685(5) -0.0663(2) 0.3555(2) 0.0702(14) Uani 1 1 d . . . . .
H82 H 0.2572 -0.1172 0.3390 0.084 Uiso 1 1 calc R U . . .
C83 C 0.2280(5) -0.0150(3) 0.3117(2) 0.0774(15) Uani 1 1 d . . . . .
H83 H 0.1905 -0.0307 0.2648 0.093 Uiso 1 1 calc R U . . .
C84 C 0.2415(5) 0.0591(2) 0.3357(2) 0.0671(13) Uani 1 1 d . . . . .
H84 H 0.2122 0.0936 0.3054 0.081 Uiso 1 1 calc R U . . .
C85 C 0.1564(4) 0.3187(2) 0.3857(2) 0.0516(11) Uani 1 1 d . . . . .
C86 C 0.1719(5) 0.3944(2) 0.4065(2) 0.0661(13) Uani 1 1 d . . . . .
H86 H 0.2402 0.4176 0.4429 0.079 Uiso 1 1 calc R U . . .
C87 C 0.0879(5) 0.4361(3) 0.3741(3) 0.0774(15) Uani 1 1 d . . . . .
H87 H 0.0994 0.4876 0.3883 0.093 Uiso 1 1 calc R U . . .
C88 C -0.0137(5) 0.4018(3) 0.3204(3) 0.0694(14) Uani 1 1 d . . . . .
H88 H -0.0705 0.4302 0.2980 0.083 Uiso 1 1 calc R U . . .
C89 C -0.0308(5) 0.3267(3) 0.3003(2) 0.0643(13) Uani 1 1 d . . . . .
H89 H -0.1010 0.3033 0.2648 0.077 Uiso 1 1 calc R U . . .
C90 C 0.0542(4) 0.2849(2) 0.3318(2) 0.0565(12) Uani 1 1 d . . . . .
H90 H 0.0432 0.2336 0.3168 0.068 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
C1 N1 C7 120.4(3) . . ?
C1 N1 C13 119.9(3) . . ?
C7 N1 C13 118.6(3) . . ?
C31 N2 C32 114.9(3) . . ?
C31 N3 C33 115.1(3) . . ?
C32 N4 C33 115.9(3) . . ?
C6 C1 C2 119.5(4) . . ?
C6 C1 N1 119.4(4) . . ?
C2 C1 N1 121.1(3) . . ?
C3 C2 C1 120.3(4) . . ?
C3 C2 H2 119.9 . . ?
C1 C2 H2 119.9 . . ?
C2 C3 C4 120.4(4) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 H3 119.8 . . ?
C5 C4 C3 119.0(4) . . ?
C5 C4 H4 120.5 . . ?
C3 C4 H4 120.5 . . ?
C4 C5 C6 120.8(4) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
C1 C6 C5 119.9(4) . . ?
C1 C6 H6 120.0 . . ?
C5 C6 H6 120.0 . . ?
C8 C7 C12 118.3(4) . . ?
C8 C7 N1 121.4(4) . . ?
C12 C7 N1 120.4(4) . . ?
C7 C8 C9 120.6(4) . . ?
C7 C8 H8 119.7 . . ?
C9 C8 H8 119.7 . . ?
C10 C9 C8 121.0(4) . . ?
C10 C9 H9 119.5 . . ?
C8 C9 H9 119.5 . . ?
C9 C10 C11 119.1(4) . . ?
C9 C10 H10 120.4 . . ?
C11 C10 H10 120.4 . . ?
C10 C11 C12 120.2(4) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
C7 C12 C11 120.9(4) . . ?
C7 C12 H12 119.6 . . ?
C11 C12 H12 119.6 . . ?
C18 C13 C14 118.9(3) . . ?
C18 C13 N1 121.4(3) . . ?
C14 C13 N1 119.6(3) . . ?
C13 C14 C15 120.7(4) . . ?
C13 C14 H14 119.6 . . ?
C15 C14 H14 119.6 . . ?
C14 C15 C16 121.0(4) . . ?
C14 C15 H15 119.5 . . ?
C16 C15 H15 119.5 . . ?
C15 C16 C17 117.1(3) . . ?
C15 C16 C19 121.7(3) . . ?
C17 C16 C19 121.2(3) . . ?
C18 C17 C16 121.7(4) . . ?
C18 C17 H17 119.1 . . ?
C16 C17 H17 119.1 . . ?
C17 C18 C13 120.3(4) . . ?
C17 C18 H18 119.8 . . ?
C13 C18 H18 119.8 . . ?
C24 C19 C20 116.9(3) . . ?
C24 C19 C16 122.6(3) . . ?
C20 C19 C16 120.5(3) . . ?
C21 C20 C19 123.3(3) . . ?
C21 C20 H20 118.4 . . ?
C19 C20 H20 118.4 . . ?
C20 C21 C22 117.8(4) . . ?
C20 C21 C25 121.0(3) . . ?
C22 C21 C25 121.1(3) . . ?
C23 C22 C21 119.9(4) . . ?
C23 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
C24 C23 C22 121.1(4) . . ?
C24 C23 H23 119.5 . . ?
C22 C23 H23 119.5 . . ?
C23 C24 C19 120.9(4) . . ?
C23 C24 H24 119.5 . . ?
C19 C24 H24 119.5 . . ?
C30 C25 C26 115.1(4) . . ?
C30 C25 C21 122.0(4) . . ?
C26 C25 C21 122.9(4) . . ?
C25 C26 C27 122.7(4) . . ?
C25 C26 H26 118.7 . . ?
C27 C26 H26 118.7 . . ?
C28 C27 C26 121.5(4) . . ?
C28 C27 H27 119.3 . . ?
C26 C27 H27 119.3 . . ?
C27 C28 C29 116.4(4) . . ?
C27 C28 C31 121.6(4) . . ?
C29 C28 C31 121.9(4) . . ?
C28 C29 C30 121.4(4) . . ?
C28 C29 H29 119.3 . . ?
C30 C29 H29 119.3 . . ?
C25 C30 C29 122.9(4) . . ?
C25 C30 H30 118.6 . . ?
C29 C30 H30 118.6 . . ?
N2 C31 N3 125.2(4) . . ?
N2 C31 C28 117.1(3) . . ?
N3 C31 C28 117.7(3) . . ?
N4 C32 N2 124.6(4) . . ?
N4 C32 C34 118.4(4) . . ?
N2 C32 C34 117.1(3) . . ?
N4 C33 N3 124.3(3) . . ?
N4 C33 C40 117.9(4) . . ?
N3 C33 C40 117.8(4) . . ?
C35 C34 C39 118.7(4) . . ?
C35 C34 C32 120.8(4) . . ?
C39 C34 C32 120.5(4) . . ?
C36 C35 C34 120.7(4) . . ?
C36 C35 H35 119.7 . . ?
C34 C35 H35 119.7 . . ?
C37 C36 C35 119.8(4) . . ?
C37 C36 H36 120.1 . . ?
C35 C36 H36 120.1 . . ?
C38 C37 C36 120.4(4) . . ?
C38 C37 H37 119.8 . . ?
C36 C37 H37 119.8 . . ?
C37 C38 C39 119.9(4) . . ?
C37 C38 H38 120.1 . . ?
C39 C38 H38 120.1 . . ?
C38 C39 C34 120.5(4) . . ?
C38 C39 H39 119.7 . . ?
C34 C39 H39 119.7 . . ?
C41 C40 C45 118.7(4) . . ?
C41 C40 C33 121.1(4) . . ?
C45 C40 C33 120.2(4) . . ?
C42 C41 C40 120.5(4) . . ?
C42 C41 H41 119.8 . . ?
C40 C41 H41 119.8 . . ?
C43 C42 C41 120.0(4) . . ?
C43 C42 H42 120.0 . . ?
C41 C42 H42 120.0 . . ?
C44 C43 C42 120.0(4) . . ?
C44 C43 H43 120.0 . . ?
C42 C43 H43 120.0 . . ?
C43 C44 C45 120.6(5) . . ?
C43 C44 H44 119.7 . . ?
C45 C44 H44 119.7 . . ?
C44 C45 C40 120.2(4) . . ?
C44 C45 H45 119.9 . . ?
C40 C45 H45 119.9 . . ?
C58 N5 C52 123.8(3) . . ?
C58 N5 C46 119.0(3) . . ?
C52 N5 C46 117.2(3) . . ?
C76 N6 C77 114.9(3) . . ?
C76 N7 C78 115.1(3) . . ?
C77 N8 C78 115.5(3) . . ?
C51 C46 C47 120.4(4) . . ?
C51 C46 N5 119.3(4) . . ?
C47 C46 N5 120.3(4) . . ?
C46 C47 C48 119.3(4) . . ?
C46 C47 H47 120.3 . . ?
C48 C47 H47 120.3 . . ?
C49 C48 C47 120.5(4) . . ?
C49 C48 H48 119.8 . . ?
C47 C48 H48 119.8 . . ?
C50 C49 C48 120.0(4) . . ?
C50 C49 H49 120.0 . . ?
C48 C49 H49 120.0 . . ?
C49 C50 C51 120.3(5) . . ?
C49 C50 H50 119.8 . . ?
C51 C50 H50 119.8 . . ?
C46 C51 C50 119.6(4) . . ?
C46 C51 H51 120.2 . . ?
C50 C51 H51 120.2 . . ?
C53 C52 C57 118.4(4) . . ?
C53 C52 N5 119.8(4) . . ?
C57 C52 N5 121.7(4) . . ?
C52 C53 C54 121.1(4) . . ?
C52 C53 H53 119.5 . . ?
C54 C53 H53 119.5 . . ?
C55 C54 C53 119.9(4) . . ?
C55 C54 H54 120.1 . . ?
C53 C54 H54 120.1 . . ?
C56 C55 C54 119.0(4) . . ?
C56 C55 H55 120.5 . . ?
C54 C55 H55 120.5 . . ?
C55 C56 C57 121.4(4) . . ?
C55 C56 H56 119.3 . . ?
C57 C56 H56 119.3 . . ?
C56 C57 C52 120.2(4) . . ?
C56 C57 H57 119.9 . . ?
C52 C57 H57 119.9 . . ?
C63 C58 C59 117.8(4) . . ?
C63 C58 N5 120.3(4) . . ?
C59 C58 N5 121.9(3) . . ?
C60 C59 C58 120.2(4) . . ?
C60 C59 H59 119.9 . . ?
C58 C59 H59 119.9 . . ?
C61 C60 C59 122.1(4) . . ?
C61 C60 H60 118.9 . . ?
C59 C60 H60 118.9 . . ?
C60 C61 C62 117.4(3) . . ?
C60 C61 C64 120.1(4) . . ?
C62 C61 C64 122.4(3) . . ?
C63 C62 C61 121.1(4) . . ?
C63 C62 H62 119.5 . . ?
C61 C62 H62 119.5 . . ?
C62 C63 C58 121.4(4) . . ?
C62 C63 H63 119.3 . . ?
C58 C63 H63 119.3 . . ?
C69 C64 C65 117.5(3) . . ?
C69 C64 C61 121.2(3) . . ?
C65 C64 C61 121.3(3) . . ?
C66 C65 C64 122.6(3) . . ?
C66 C65 H65 118.7 . . ?
C64 C65 H65 118.7 . . ?
C65 C66 C67 117.7(4) . . ?
C65 C66 C70 121.0(3) . . ?
C67 C66 C70 121.2(3) . . ?
C66 C67 C68 120.6(4) . . ?
C66 C67 H67 119.7 . . ?
C68 C67 H67 119.7 . . ?
C69 C68 C67 120.5(4) . . ?
C69 C68 H68 119.8 . . ?
C67 C68 H68 119.8 . . ?
C68 C69 C64 121.0(4) . . ?
C68 C69 H69 119.5 . . ?
C64 C69 H69 119.5 . . ?
C75 C70 C71 116.2(4) . . ?
C75 C70 C66 121.5(3) . . ?
C71 C70 C66 122.3(3) . . ?
C72 C71 C70 122.4(4) . . ?
C72 C71 H71 118.8 . . ?
C70 C71 H71 118.8 . . ?
C71 C72 C73 120.9(4) . . ?
C71 C72 H72 119.5 . . ?
C73 C72 H72 119.5 . . ?
C74 C73 C72 117.7(4) . . ?
C74 C73 C76 121.0(4) . . ?
C72 C73 C76 121.3(3) . . ?
C73 C74 C75 120.7(4) . . ?
C73 C74 H74 119.6 . . ?
C75 C74 H74 119.6 . . ?
C70 C75 C74 122.0(4) . . ?
C70 C75 H75 119.0 . . ?
C74 C75 H75 119.0 . . ?
N7 C76 N6 125.1(4) . . ?
N7 C76 C73 116.7(3) . . ?
N6 C76 C73 118.1(3) . . ?
N8 C77 N6 124.7(4) . . ?
N8 C77 C79 117.8(4) . . ?
N6 C77 C79 117.5(3) . . ?
N8 C78 N7 124.6(4) . . ?
N8 C78 C85 118.1(4) . . ?
N7 C78 C85 117.3(4) . . ?
C80 C79 C84 118.8(4) . . ?
C80 C79 C77 121.6(4) . . ?
C84 C79 C77 119.6(4) . . ?
C79 C80 C81 121.0(4) . . ?
C79 C80 H80 119.5 . . ?
C81 C80 H80 119.5 . . ?
C82 C81 C80 119.9(4) . . ?
C82 C81 H81 120.0 . . ?
C80 C81 H81 120.0 . . ?
C83 C82 C81 119.5(4) . . ?
C83 C82 H82 120.3 . . ?
C81 C82 H82 120.3 . . ?
C82 C83 C84 120.8(4) . . ?
C82 C83 H83 119.6 . . ?
C84 C83 H83 119.6 . . ?
C83 C84 C79 120.1(4) . . ?
C83 C84 H84 120.0 . . ?
C79 C84 H84 120.0 . . ?
C86 C85 C90 119.1(4) . . ?
C86 C85 C78 120.9(4) . . ?
C90 C85 C78 120.0(4) . . ?
C87 C86 C85 120.5(4) . . ?
C87 C86 H86 119.7 . . ?
C85 C86 H86 119.7 . . ?
C86 C87 C88 119.9(4) . . ?
C86 C87 H87 120.1 . . ?
C88 C87 H87 120.1 . . ?
C89 C88 C87 119.9(4) . . ?
C89 C88 H88 120.1 . . ?
C87 C88 H88 120.1 . . ?
C88 C89 C90 120.5(4) . . ?
C88 C89 H89 119.7 . . ?
C90 C89 H89 119.7 . . ?
C89 C90 C85 120.1(4) . . ?
C89 C90 H90 120.0 . . ?
C85 C90 H90 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
N1 C1 1.422(4) . ?
N1 C7 1.425(4) . ?
N1 C13 1.426(4) . ?
N2 C31 1.338(4) . ?
N2 C32 1.346(4) . ?
N3 C31 1.339(4) . ?
N3 C33 1.345(4) . ?
N4 C32 1.335(4) . ?
N4 C33 1.338(4) . ?
C1 C6 1.379(5) . ?
C1 C2 1.379(5) . ?
C2 C3 1.378(5) . ?
C2 H2 0.9400 . ?
C3 C4 1.389(6) . ?
C3 H3 0.9400 . ?
C4 C5 1.371(6) . ?
C4 H4 0.9400 . ?
C5 C6 1.385(5) . ?
C5 H5 0.9400 . ?
C6 H6 0.9400 . ?
C7 C8 1.377(5) . ?
C7 C12 1.383(5) . ?
C8 C9 1.384(5) . ?
C8 H8 0.9400 . ?
C9 C10 1.365(6) . ?
C9 H9 0.9400 . ?
C10 C11 1.374(6) . ?
C10 H10 0.9400 . ?
C11 C12 1.388(5) . ?
C11 H11 0.9400 . ?
C12 H12 0.9400 . ?
C13 C18 1.383(5) . ?
C13 C14 1.384(5) . ?
C14 C15 1.385(5) . ?
C14 H14 0.9400 . ?
C15 C16 1.396(5) . ?
C15 H15 0.9400 . ?
C16 C17 1.397(5) . ?
C16 C19 1.481(5) . ?
C17 C18 1.380(5) . ?
C17 H17 0.9400 . ?
C18 H18 0.9400 . ?
C19 C24 1.388(5) . ?
C19 C20 1.401(5) . ?
C20 C21 1.381(5) . ?
C20 H20 0.9400 . ?
C21 C22 1.394(5) . ?
C21 C25 1.500(5) . ?
C22 C23 1.382(5) . ?
C22 H22 0.9400 . ?
C23 C24 1.374(5) . ?
C23 H23 0.9400 . ?
C24 H24 0.9400 . ?
C25 C30 1.353(5) . ?
C25 C26 1.363(5) . ?
C26 C27 1.383(5) . ?
C26 H26 0.9400 . ?
C27 C28 1.356(5) . ?
C27 H27 0.9400 . ?
C28 C29 1.359(5) . ?
C28 C31 1.477(5) . ?
C29 C30 1.384(5) . ?
C29 H29 0.9400 . ?
C30 H30 0.9400 . ?
C32 C34 1.477(5) . ?
C33 C40 1.473(5) . ?
C34 C35 1.387(5) . ?
C34 C39 1.392(5) . ?
C35 C36 1.379(5) . ?
C35 H35 0.9400 . ?
C36 C37 1.378(6) . ?
C36 H36 0.9400 . ?
C37 C38 1.375(6) . ?
C37 H37 0.9400 . ?
C38 C39 1.381(5) . ?
C38 H38 0.9400 . ?
C39 H39 0.9400 . ?
C40 C41 1.384(5) . ?
C40 C45 1.386(5) . ?
C41 C42 1.383(5) . ?
C41 H41 0.9400 . ?
C42 C43 1.373(6) . ?
C42 H42 0.9400 . ?
C43 C44 1.363(6) . ?
C43 H43 0.9400 . ?
C44 C45 1.380(5) . ?
C44 H44 0.9400 . ?
C45 H45 0.9400 . ?
N5 C58 1.410(4) . ?
N5 C52 1.417(4) . ?
N5 C46 1.448(5) . ?
N6 C76 1.337(4) . ?
N6 C77 1.346(4) . ?
N7 C76 1.334(4) . ?
N7 C78 1.346(4) . ?
N8 C77 1.334(4) . ?
N8 C78 1.335(5) . ?
C46 C51 1.371(5) . ?
C46 C47 1.383(5) . ?
C47 C48 1.388(5) . ?
C47 H47 0.9400 . ?
C48 C49 1.371(6) . ?
C48 H48 0.9400 . ?
C49 C50 1.367(6) . ?
C49 H49 0.9400 . ?
C50 C51 1.393(5) . ?
C50 H50 0.9400 . ?
C51 H51 0.9400 . ?
C52 C53 1.378(5) . ?
C52 C57 1.380(5) . ?
C53 C54 1.384(5) . ?
C53 H53 0.9400 . ?
C54 C55 1.376(6) . ?
C54 H54 0.9400 . ?
C55 C56 1.364(6) . ?
C55 H55 0.9400 . ?
C56 C57 1.375(5) . ?
C56 H56 0.9400 . ?
C57 H57 0.9400 . ?
C58 C63 1.396(5) . ?
C58 C59 1.398(5) . ?
C59 C60 1.388(5) . ?
C59 H59 0.9400 . ?
C60 C61 1.385(5) . ?
C60 H60 0.9400 . ?
C61 C62 1.398(5) . ?
C61 C64 1.483(5) . ?
C62 C63 1.379(5) . ?
C62 H62 0.9400 . ?
C63 H63 0.9400 . ?
C64 C69 1.392(5) . ?
C64 C65 1.402(5) . ?
C65 C66 1.386(5) . ?
C65 H65 0.9400 . ?
C66 C67 1.390(5) . ?
C66 C70 1.503(5) . ?
C67 C68 1.391(5) . ?
C67 H67 0.9400 . ?
C68 C69 1.365(5) . ?
C68 H68 0.9400 . ?
C69 H69 0.9400 . ?
C70 C75 1.374(5) . ?
C70 C71 1.379(5) . ?
C71 C72 1.371(5) . ?
C71 H71 0.9400 . ?
C72 C73 1.375(5) . ?
C72 H72 0.9400 . ?
C73 C74 1.374(5) . ?
C73 C76 1.481(5) . ?
C74 C75 1.385(5) . ?
C74 H74 0.9400 . ?
C75 H75 0.9400 . ?
C77 C79 1.479(5) . ?
C78 C85 1.479(5) . ?
C79 C80 1.374(5) . ?
C79 C84 1.388(5) . ?
C80 C81 1.378(5) . ?
C80 H80 0.9400 . ?
C81 C82 1.376(5) . ?
C81 H81 0.9400 . ?
C82 C83 1.372(6) . ?
C82 H82 0.9400 . ?
C83 C84 1.374(5) . ?
C83 H83 0.9400 . ?
C84 H84 0.9400 . ?
C85 C86 1.382(5) . ?
C85 C90 1.393(5) . ?
C86 C87 1.379(5) . ?
C86 H86 0.9400 . ?
C87 C88 1.390(6) . ?
C87 H87 0.9400 . ?
C88 C89 1.365(6) . ?
C88 H88 0.9400 . ?
C89 C90 1.381(5) . ?
C89 H89 0.9400 . ?
C90 H90 0.9400 . ?
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
C7 N1 C1 C6 148.6(4) . . . . ?
C13 N1 C1 C6 -43.3(5) . . . . ?
C7 N1 C1 C2 -31.1(6) . . . . ?
C13 N1 C1 C2 137.0(4) . . . . ?
C6 C1 C2 C3 -2.0(6) . . . . ?
N1 C1 C2 C3 177.6(4) . . . . ?
C1 C2 C3 C4 0.7(7) . . . . ?
C2 C3 C4 C5 1.6(7) . . . . ?
C3 C4 C5 C6 -2.5(7) . . . . ?
C2 C1 C6 C5 1.1(6) . . . . ?
N1 C1 C6 C5 -178.6(4) . . . . ?
C4 C5 C6 C1 1.2(6) . . . . ?
C1 N1 C7 C8 -43.2(6) . . . . ?
C13 N1 C7 C8 148.5(4) . . . . ?
C1 N1 C7 C12 137.2(4) . . . . ?
C13 N1 C7 C12 -31.0(6) . . . . ?
C12 C7 C8 C9 -0.8(6) . . . . ?
N1 C7 C8 C9 179.7(4) . . . . ?
C7 C8 C9 C10 1.0(7) . . . . ?
C8 C9 C10 C11 -0.5(7) . . . . ?
C9 C10 C11 C12 0.0(7) . . . . ?
C8 C7 C12 C11 0.2(6) . . . . ?
N1 C7 C12 C11 179.7(4) . . . . ?
C10 C11 C12 C7 0.2(7) . . . . ?
C1 N1 C13 C18 -40.5(5) . . . . ?
C7 N1 C13 C18 127.9(4) . . . . ?
C1 N1 C13 C14 143.7(4) . . . . ?
C7 N1 C13 C14 -48.0(5) . . . . ?
C18 C13 C14 C15 -2.5(6) . . . . ?
N1 C13 C14 C15 173.4(4) . . . . ?
C13 C14 C15 C16 -0.2(6) . . . . ?
C14 C15 C16 C17 3.2(6) . . . . ?
C14 C15 C16 C19 -176.2(4) . . . . ?
C15 C16 C17 C18 -3.6(6) . . . . ?
C19 C16 C17 C18 175.9(4) . . . . ?
C16 C17 C18 C13 0.9(6) . . . . ?
C14 C13 C18 C17 2.2(6) . . . . ?
N1 C13 C18 C17 -173.7(3) . . . . ?
C15 C16 C19 C24 -152.1(4) . . . . ?
C17 C16 C19 C24 28.4(6) . . . . ?
C15 C16 C19 C20 28.7(6) . . . . ?
C17 C16 C19 C20 -150.8(4) . . . . ?
C24 C19 C20 C21 0.5(6) . . . . ?
C16 C19 C20 C21 179.7(4) . . . . ?
C19 C20 C21 C22 -1.2(6) . . . . ?
C19 C20 C21 C25 178.8(4) . . . . ?
C20 C21 C22 C23 1.4(6) . . . . ?
C25 C21 C22 C23 -178.7(4) . . . . ?
C21 C22 C23 C24 -0.8(7) . . . . ?
C22 C23 C24 C19 0.1(7) . . . . ?
C20 C19 C24 C23 0.1(6) . . . . ?
C16 C19 C24 C23 -179.1(4) . . . . ?
C20 C21 C25 C30 -167.7(5) . . . . ?
C22 C21 C25 C30 12.3(7) . . . . ?
C20 C21 C25 C26 11.8(7) . . . . ?
C22 C21 C25 C26 -168.2(5) . . . . ?
C30 C25 C26 C27 2.4(8) . . . . ?
C21 C25 C26 C27 -177.2(5) . . . . ?
C25 C26 C27 C28 -0.7(9) . . . . ?
C26 C27 C28 C29 -1.1(8) . . . . ?
C26 C27 C28 C31 177.9(5) . . . . ?
C27 C28 C29 C30 1.2(8) . . . . ?
C31 C28 C29 C30 -177.9(5) . . . . ?
C26 C25 C30 C29 -2.3(8) . . . . ?
C21 C25 C30 C29 177.2(5) . . . . ?
C28 C29 C30 C25 0.6(9) . . . . ?
C32 N2 C31 N3 -2.7(6) . . . . ?
C32 N2 C31 C28 176.1(3) . . . . ?
C33 N3 C31 N2 0.9(6) . . . . ?
C33 N3 C31 C28 -177.9(3) . . . . ?
C27 C28 C31 N2 175.4(4) . . . . ?
C29 C28 C31 N2 -5.6(6) . . . . ?
C27 C28 C31 N3 -5.7(6) . . . . ?
C29 C28 C31 N3 173.3(4) . . . . ?
C33 N4 C32 N2 1.4(6) . . . . ?
C33 N4 C32 C34 -179.3(4) . . . . ?
C31 N2 C32 N4 1.4(6) . . . . ?
C31 N2 C32 C34 -177.9(4) . . . . ?
C32 N4 C33 N3 -3.4(6) . . . . ?
C32 N4 C33 C40 175.7(3) . . . . ?
C31 N3 C33 N4 2.3(6) . . . . ?
C31 N3 C33 C40 -176.8(3) . . . . ?
N4 C32 C34 C35 158.4(4) . . . . ?
N2 C32 C34 C35 -22.3(6) . . . . ?
N4 C32 C34 C39 -22.4(6) . . . . ?
N2 C32 C34 C39 156.9(4) . . . . ?
C39 C34 C35 C36 -1.2(6) . . . . ?
C32 C34 C35 C36 178.0(4) . . . . ?
C34 C35 C36 C37 0.1(7) . . . . ?
C35 C36 C37 C38 -0.2(7) . . . . ?
C36 C37 C38 C39 1.3(7) . . . . ?
C37 C38 C39 C34 -2.4(6) . . . . ?
C35 C34 C39 C38 2.3(6) . . . . ?
C32 C34 C39 C38 -176.8(4) . . . . ?
N4 C33 C40 C41 -176.8(4) . . . . ?
N3 C33 C40 C41 2.4(6) . . . . ?
N4 C33 C40 C45 0.7(6) . . . . ?
N3 C33 C40 C45 179.9(4) . . . . ?
C45 C40 C41 C42 -1.6(7) . . . . ?
C33 C40 C41 C42 175.9(4) . . . . ?
C40 C41 C42 C43 0.9(7) . . . . ?
C41 C42 C43 C44 0.3(8) . . . . ?
C42 C43 C44 C45 -0.6(8) . . . . ?
C43 C44 C45 C40 -0.2(8) . . . . ?
C41 C40 C45 C44 1.3(7) . . . . ?
C33 C40 C45 C44 -176.3(4) . . . . ?
C58 N5 C46 C51 -125.7(4) . . . . ?
C52 N5 C46 C51 56.3(5) . . . . ?
C58 N5 C46 C47 56.1(5) . . . . ?
C52 N5 C46 C47 -122.0(4) . . . . ?
C51 C46 C47 C48 -0.3(6) . . . . ?
N5 C46 C47 C48 177.9(3) . . . . ?
C46 C47 C48 C49 0.0(6) . . . . ?
C47 C48 C49 C50 0.1(7) . . . . ?
C48 C49 C50 C51 0.0(7) . . . . ?
C47 C46 C51 C50 0.4(6) . . . . ?
N5 C46 C51 C50 -177.8(4) . . . . ?
C49 C50 C51 C46 -0.3(7) . . . . ?
C58 N5 C52 C53 -148.7(4) . . . . ?
C46 N5 C52 C53 29.3(5) . . . . ?
C58 N5 C52 C57 32.7(6) . . . . ?
C46 N5 C52 C57 -149.3(4) . . . . ?
C57 C52 C53 C54 -0.3(7) . . . . ?
N5 C52 C53 C54 -179.0(4) . . . . ?
C52 C53 C54 C55 -0.2(7) . . . . ?
C53 C54 C55 C56 -0.4(8) . . . . ?
C54 C55 C56 C57 1.6(8) . . . . ?
C55 C56 C57 C52 -2.1(7) . . . . ?
C53 C52 C57 C56 1.4(6) . . . . ?
N5 C52 C57 C56 -179.9(4) . . . . ?
C52 N5 C58 C63 -154.2(4) . . . . ?
C46 N5 C58 C63 27.9(5) . . . . ?
C52 N5 C58 C59 25.3(6) . . . . ?
C46 N5 C58 C59 -152.7(4) . . . . ?
C63 C58 C59 C60 1.0(6) . . . . ?
N5 C58 C59 C60 -178.5(4) . . . . ?
C58 C59 C60 C61 -2.7(6) . . . . ?
C59 C60 C61 C62 1.9(6) . . . . ?
C59 C60 C61 C64 -174.7(4) . . . . ?
C60 C61 C62 C63 0.5(5) . . . . ?
C64 C61 C62 C63 177.0(4) . . . . ?
C61 C62 C63 C58 -2.2(6) . . . . ?
C59 C58 C63 C62 1.4(6) . . . . ?
N5 C58 C63 C62 -179.2(3) . . . . ?
C60 C61 C64 C69 135.3(4) . . . . ?
C62 C61 C64 C69 -41.1(6) . . . . ?
C60 C61 C64 C65 -42.4(6) . . . . ?
C62 C61 C64 C65 141.2(4) . . . . ?
C69 C64 C65 C66 -1.7(6) . . . . ?
C61 C64 C65 C66 176.1(4) . . . . ?
C64 C65 C66 C67 -2.4(6) . . . . ?
C64 C65 C66 C70 175.2(4) . . . . ?
C65 C66 C67 C68 4.1(6) . . . . ?
C70 C66 C67 C68 -173.5(4) . . . . ?
C66 C67 C68 C69 -1.7(7) . . . . ?
C67 C68 C69 C64 -2.5(7) . . . . ?
C65 C64 C69 C68 4.2(6) . . . . ?
C61 C64 C69 C68 -173.6(4) . . . . ?
C65 C66 C70 C75 -163.0(4) . . . . ?
C67 C66 C70 C75 14.4(6) . . . . ?
C65 C66 C70 C71 14.1(6) . . . . ?
C67 C66 C70 C71 -168.5(4) . . . . ?
C75 C70 C71 C72 2.9(7) . . . . ?
C66 C70 C71 C72 -174.3(4) . . . . ?
C70 C71 C72 C73 -1.8(8) . . . . ?
C71 C72 C73 C74 -0.4(7) . . . . ?
C71 C72 C73 C76 178.3(4) . . . . ?
C72 C73 C74 C75 1.2(7) . . . . ?
C76 C73 C74 C75 -177.5(4) . . . . ?
C71 C70 C75 C74 -2.1(7) . . . . ?
C66 C70 C75 C74 175.2(4) . . . . ?
C73 C74 C75 C70 0.0(7) . . . . ?
C78 N7 C76 N6 -0.6(6) . . . . ?
C78 N7 C76 C73 -179.0(4) . . . . ?
C77 N6 C76 N7 1.7(6) . . . . ?
C77 N6 C76 C73 -179.9(3) . . . . ?
C74 C73 C76 N7 173.7(4) . . . . ?
C72 C73 C76 N7 -5.0(6) . . . . ?
C74 C73 C76 N6 -4.9(6) . . . . ?
C72 C73 C76 N6 176.4(4) . . . . ?
C78 N8 C77 N6 1.0(6) . . . . ?
C78 N8 C77 C79 -179.7(4) . . . . ?
C76 N6 C77 N8 -1.9(6) . . . . ?
C76 N6 C77 C79 178.8(4) . . . . ?
C77 N8 C78 N7 0.3(6) . . . . ?
C77 N8 C78 C85 -178.6(4) . . . . ?
C76 N7 C78 N8 -0.5(6) . . . . ?
C76 N7 C78 C85 178.4(4) . . . . ?
N8 C77 C79 C80 -159.5(4) . . . . ?
N6 C77 C79 C80 19.8(6) . . . . ?
N8 C77 C79 C84 19.5(6) . . . . ?
N6 C77 C79 C84 -161.2(4) . . . . ?
C84 C79 C80 C81 -0.8(7) . . . . ?
C77 C79 C80 C81 178.2(4) . . . . ?
C79 C80 C81 C82 0.3(7) . . . . ?
C80 C81 C82 C83 0.7(7) . . . . ?
C81 C82 C83 C84 -1.3(8) . . . . ?
C82 C83 C84 C79 0.8(8) . . . . ?
C80 C79 C84 C83 0.3(7) . . . . ?
C77 C79 C84 C83 -178.8(4) . . . . ?
N8 C78 C85 C86 -176.4(4) . . . . ?
N7 C78 C85 C86 4.7(6) . . . . ?
N8 C78 C85 C90 4.7(6) . . . . ?
N7 C78 C85 C90 -174.2(4) . . . . ?
C90 C85 C86 C87 -0.3(7) . . . . ?
C78 C85 C86 C87 -179.2(4) . . . . ?
C85 C86 C87 C88 0.3(7) . . . . ?
C86 C87 C88 C89 0.5(7) . . . . ?
C87 C88 C89 C90 -1.5(7) . . . . ?
C88 C89 C90 C85 1.5(7) . . . . ?
C86 C85 C90 C89 -0.7(7) . . . . ?
C78 C85 C90 C89 178.3(4) . . . . ?
