#------------------------------------------------------------------------------
#$Date: 2025-05-14 13:17:04 +0300 (Wed, 14 May 2025) $
#$Revision: 299663 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/29/1572984.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_1572984
loop_
_publ_author_name
'Zhang, Shiguo'
'Liu, Guanyu'
'Mao, Zhichao'
'Xue, Shanfeng'
'Sun, Qikun'
'Yang, Wenjun'
_publ_section_title
;
 Organic dopant cyclization and significantly improved RTP properties.
;
_journal_issue                   47
_journal_name_full               'Chemical science'
_journal_page_first              19886
_journal_page_last               19892
_journal_paper_doi               10.1039/d4sc06213b
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         C31H19N
_chemical_formula_sum            'C31 H19 N'
_chemical_formula_weight         405.47
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2024-04-23 deposited with the CCDC.	2024-10-29 downloaded from the CCDC.
;
_cell_angle_alpha                91.208(2)
_cell_angle_beta                 113.8220(10)
_cell_angle_gamma                93.799(2)
_cell_formula_units_Z            4
_cell_length_a                   11.5151(5)
_cell_length_b                   13.9307(6)
_cell_length_c                   14.1697(6)
_cell_measurement_reflns_used    9907
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.96
_cell_measurement_theta_min      2.33
_cell_volume                     2071.94(16)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_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      298(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0388
_diffrn_reflns_av_unetI/netI     0.0418
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            42422
_diffrn_reflns_point_group_measured_fraction_full 0.916
_diffrn_reflns_point_group_measured_fraction_max 0.916
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         1.940
_exptl_absorpt_coefficient_mu    0.075
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_diffrn    1.300
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             848
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: dichloromethane/methanal'
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.170
_refine_diff_density_max         0.316
_refine_diff_density_min         -0.250
_refine_diff_density_rms         0.048
_refine_ls_abs_structure_details
; 
 Flack x determined using 5004 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.4(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1153
_refine_ls_number_reflns         13376
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.101
_refine_ls_R_factor_all          0.0566
_refine_ls_R_factor_gt           0.0521
_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)+(0.0795P)²+0.7422P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1432
_refine_ls_wR_factor_ref         0.1464
_reflns_Friedel_coverage         0.836
_reflns_Friedel_fraction_full    0.834
_reflns_Friedel_fraction_max     0.834
_reflns_number_gt                12272
_reflns_number_total             13376
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc06213b2.cif
_cod_data_source_block           1
_cod_depositor_comments
;
Adding full bibliography for 1572984--1572985.cif.

2025-05-14
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C124 H76 N4'
_cod_original_formula_weight         1621.88
_cod_original_formula_units_Z            1
_cod_original_cell_volume        2071.94(15)
_cod_database_code               1572984
_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. 
;
_shelx_estimated_absorpt_t_min   0.985
_shelx_estimated_absorpt_t_max   0.987
loop_
_space_group_symop_operation_xyz
'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
N2 N 0.7367(3) 0.6324(2) 0.6199(2) 0.0417(8) Uani 1 1 d . . . . .
N3 N 0.2816(3) 0.1308(2) 0.6231(2) 0.0408(8) Uani 1 1 d . . . . .
N4 N 0.8833(3) 0.3633(2) 0.3741(2) 0.0407(8) Uani 1 1 d . . . . .
C112 C 0.8008(4) 0.3700(3) 0.4253(3) 0.0394(9) Uani 1 1 d . . . . .
N1 N 0.3601(3) 0.8728(3) 0.3730(3) 0.0426(8) Uani 1 1 d . . . . .
C19 C 0.2769(4) 0.8733(3) 0.4235(3) 0.0391(9) Uani 1 1 d . . . . .
C124 C 0.8349(4) 0.3710(3) 0.2675(3) 0.0388(9) Uani 1 1 d . . . . .
C11 C 0.0865(5) 1.0492(3) 0.2151(3) 0.0478(10) Uani 1 1 d . . . . .
H11 H 0.1746 1.0594 0.2491 0.057 Uiso 1 1 calc R U . . .
C76 C 0.0759(4) 0.1215(3) 0.6330(3) 0.0374(8) Uani 1 1 d . . . . .
C68 C 0.0814(4) 0.2082(3) 0.7931(3) 0.0408(9) Uani 1 1 d . . . . .
C12 C 0.0272(4) 0.9573(3) 0.2041(3) 0.0402(9) Uani 1 1 d . . . . .
C45 C 0.5311(4) 0.6351(3) 0.6286(3) 0.0402(9) Uani 1 1 d . . . . .
C38 C 0.4573(4) 0.6195(3) 0.8423(3) 0.0474(10) Uani 1 1 d . . . . .
C36 C 0.4806(4) 0.7229(3) 0.8380(3) 0.0455(10) Uani 1 1 d . . . . .
C25 C 0.3109(4) 0.8483(3) 0.2678(3) 0.0394(9) Uani 1 1 d . . . . .
C13 C 0.0851(4) 0.8629(3) 0.2441(3) 0.0383(9) Uani 1 1 d . . . . .
C106 C 0.6088(4) 0.3534(3) 0.2466(3) 0.0370(8) Uani 1 1 d . . . . .
C67 C 0.0072(4) 0.1713(4) 0.8441(3) 0.0520(11) Uani 1 1 d . . . . .
C37 C 0.5610(4) 0.7372(3) 0.7858(3) 0.0414(9) Uani 1 1 d . . . . .
C51 C 0.7305(4) 0.6299(3) 0.7917(3) 0.0388(9) Uani 1 1 d . . . . .
C122 C 0.6797(4) 0.3788(3) 0.0978(3) 0.0462(10) Uani 1 1 d . . . . .
H122 H 0.5954 0.3782 0.0506 0.055 Uiso 1 1 calc R U . . .
C55 C 0.9236(4) 0.6188(3) 0.7612(3) 0.0427(9) Uani 1 1 d . . . . .
C99 C 0.3818(4) 0.3504(4) 0.1523(3) 0.0517(12) Uani 1 1 d . . . . .
C82 C 0.2775(4) 0.1380(3) 0.7957(3) 0.0406(9) Uani 1 1 d . . . . .
C5 C -0.1424(4) 0.8389(3) 0.1479(3) 0.0435(9) Uani 1 1 d . . . . .
C98 C 0.4941(4) 0.4112(3) 0.1967(3) 0.0462(10) Uani 1 1 d . . . . .
C43 C 0.5170(4) 0.5702(3) 0.7903(3) 0.0442(9) Uani 1 1 d . . . . .
C113 C 1.0175(4) 0.3675(3) 0.4108(3) 0.0434(9) Uani 1 1 d . . . . .
C23 C 0.3774(5) 0.8111(4) 0.1324(4) 0.0576(12) Uani 1 1 d . . . . .
H23 H 0.4401 0.8014 0.1085 0.069 Uiso 1 1 calc R U . . .
C86 C 0.4728(4) 0.1520(3) 0.7640(3) 0.0446(9) Uani 1 1 d . . . . .
C7 C -0.1062(4) 0.9422(3) 0.1501(3) 0.0459(10) Uani 1 1 d . . . . .
C57 C 0.9494(4) 0.6183(3) 0.6700(4) 0.0476(10) Uani 1 1 d . . . . .
C80 C 0.0830(4) 0.1144(4) 0.4661(3) 0.0536(12) Uani 1 1 d . . . . .
H80 H 0.1302 0.1141 0.4261 0.064 Uiso 1 1 calc DR U . . .
C105 C 0.5445(4) 0.2505(3) 0.2187(3) 0.0412(9) Uani 1 1 d . . . . .
C118 C 1.0510(4) 0.3772(3) 0.3261(3) 0.0465(10) Uani 1 1 d . . . . .
C120 C 0.9035(5) 0.3881(4) 0.1292(4) 0.0564(11) Uani 1 1 d . . . . .
H120 H 0.9674 0.3935 0.1048 0.068 Uiso 1 1 calc R U . . .
C32 C 0.6032(4) 0.8294(3) 0.7746(3) 0.0512(11) Uani 1 1 d . . . . .
H32 H 0.6577 0.8385 0.7412 0.061 Uiso 1 1 calc R U . . .
C119 C 0.9334(4) 0.3795(3) 0.2343(3) 0.0453(9) Uani 1 1 d . . . . .
C88 C 0.4975(4) 0.1494(3) 0.6722(3) 0.0460(10) Uani 1 1 d . . . . .
C6 C -0.0328(4) 0.7921(3) 0.2011(3) 0.0413(9) Uani 1 1 d . . . . .
C74 C 0.0819(4) 0.0389(3) 0.7897(3) 0.0457(10) Uani 1 1 d . . . . .
C87 C 0.3396(4) 0.1398(3) 0.7301(3) 0.0381(8) Uani 1 1 d . . . . .
C75 C 0.1332(4) 0.1271(3) 0.7523(3) 0.0373(8) Uani 1 1 d . . . . .
C108 C 0.5903(4) 0.3801(4) 0.4164(3) 0.0504(11) Uani 1 1 d . . . . .
H108 H 0.5032 0.3808 0.3775 0.061 Uiso 1 1 calc R U . . .
C49 C 0.5395(4) 0.6276(3) 0.4619(3) 0.0510(11) Uani 1 1 d . . . . .
H49 H 0.5864 0.6243 0.4219 0.061 Uiso 1 1 calc DR U . . .
C53 C 0.9359(5) 0.6161(3) 0.9326(3) 0.0528(11) Uani 1 1 d . . . . .
H53 H 0.9836 0.6126 1.0031 0.063 Uiso 1 1 calc R U . . .
C69 C 0.0063(5) 0.0662(4) 0.8410(3) 0.0551(11) Uani 1 1 d . . . . .
C50 C 0.6035(4) 0.6323(3) 0.5685(3) 0.0378(8) Uani 1 1 d . . . . .
C8 C -0.1774(5) 1.0195(4) 0.1106(4) 0.0587(12) Uani 1 1 d . . . . .
H8 H -0.2653 1.0096 0.0752 0.070 Uiso 1 1 calc R U . . .
C31 C 0.5261(4) 0.8484(3) 0.3286(4) 0.0490(10) Uani 1 1 d . . . . .
C47 C 0.3388(5) 0.6312(4) 0.4708(3) 0.0574(12) Uani 1 1 d . . . . .
H47 H 0.2506 0.6311 0.4384 0.069 Uiso 1 1 calc R U . . .
C15 C 0.0650(4) 0.8648(4) 0.4140(3) 0.0540(11) Uani 1 1 d . . . . .
H15 H -0.0225 0.8619 0.3751 0.065 Uiso 1 1 calc R U . . .
C10 C 0.0140(6) 1.1256(4) 0.1753(4) 0.0638(14) Uani 1 1 d . . . . .
H10 H 0.0536 1.1874 0.1831 0.077 Uiso 1 1 calc R U . . .
C44 C 0.5878(4) 0.6413(3) 0.7472(3) 0.0378(8) Uani 1 1 d . . . . .
C63 C 0.0986(5) 0.3055(3) 0.7844(3) 0.0521(11) Uani 1 1 d . . . . .
H63 H 0.1495 0.3291 0.7518 0.062 Uiso 1 1 calc R U . . .
C107 C 0.6698(4) 0.3699(3) 0.3653(3) 0.0388(9) Uani 1 1 d . . . . .
C81 C 0.1473(4) 0.1222(3) 0.5731(3) 0.0378(8) Uani 1 1 d . . . . .
C21 C 0.1556(5) 0.8174(4) 0.0998(3) 0.0565(12) Uani 1 1 d . . . . .
H21 H 0.0710 0.8104 0.0526 0.068 Uiso 1 1 calc R U . . .
C77 C -0.0555(4) 0.1130(4) 0.5820(3) 0.0512(11) Uani 1 1 d . . . . .
H77 H -0.1039 0.1122 0.6211 0.061 Uiso 1 1 calc R U . . .
C100 C 0.4122(4) 0.2507(4) 0.1676(3) 0.0507(11) Uani 1 1 d . . . . .
C78 C -0.1175(5) 0.1056(4) 0.4759(4) 0.0583(12) Uani 1 1 d . . . . .
H78 H -0.2060 0.0996 0.4438 0.070 Uiso 1 1 calc R U . . .
C1 C -0.0417(5) 0.6940(3) 0.2123(3) 0.0512(11) Uani 1 1 d . . . . .
H1 H 0.0311 0.6622 0.2469 0.061 Uiso 1 1 calc R U . . .
C24 C 0.4096(4) 0.8329(3) 0.2361(3) 0.0446(9) Uani 1 1 d . . . . .
C14 C 0.1451(4) 0.8669(3) 0.3628(3) 0.0379(8) Uani 1 1 d . . . . .
C110 C 0.7641(5) 0.3884(4) 0.5801(3) 0.0528(11) Uani 1 1 d . . . . .
H110 H 0.7962 0.3942 0.6518 0.063 Uiso 1 1 calc R U . . .
C123 C 0.7074(4) 0.3704(3) 0.2023(3) 0.0389(9) Uani 1 1 d . . . . .
C54 C 0.9961(4) 0.6140(3) 0.8667(4) 0.0518(11) Uani 1 1 d . . . . .
H54 H 1.0836 0.6094 0.8920 0.062 Uiso 1 1 calc R U . . .
C26 C 0.4945(4) 0.8735(3) 0.4110(3) 0.0461(10) Uani 1 1 d . . . . .
C52 C 0.8038(5) 0.6234(3) 0.8961(3) 0.0517(11) Uani 1 1 d . . . . .
H52 H 0.7654 0.6238 0.9426 0.062 Uiso 1 1 calc R U . . .
C20 C 0.1834(4) 0.8407(3) 0.2021(3) 0.0398(9) Uani 1 1 d . . . . .
C48 C 0.4106(5) 0.6276(4) 0.4135(3) 0.0548(11) Uani 1 1 d . . . . .
H48 H 0.3712 0.6253 0.3417 0.066 Uiso 1 1 calc R U . . .
C85 C 0.5471(5) 0.1622(4) 0.8703(4) 0.0555(11) Uani 1 1 d . . . . .
H85 H 0.6354 0.1703 0.8956 0.067 Uiso 1 1 calc R U . . .
C83 C 0.3550(5) 0.1489(4) 0.9007(3) 0.0536(11) Uani 1 1 d . . . . .
H83 H 0.3179 0.1487 0.9480 0.064 Uiso 1 1 calc R U . . .
C121 C 0.7779(5) 0.3882(4) 0.0628(3) 0.0581(12) Uani 1 1 d . . . . .
H121 H 0.7571 0.3947 -0.0072 0.070 Uiso 1 1 calc R U . . .
C42 C 0.5105(5) 0.4709(3) 0.7843(4) 0.0585(12) Uani 1 1 d . . . . .
H42 H 0.5506 0.4382 0.7496 0.070 Uiso 1 1 calc R U . . .
C93 C 0.3797(4) 0.1359(3) 0.5865(3) 0.0443(9) Uani 1 1 d . . . . .
C84 C 0.4875(5) 0.1602(4) 0.9364(3) 0.0588(12) Uani 1 1 d . . . . .
H84 H 0.5365 0.1665 1.0072 0.071 Uiso 1 1 calc R U . . .
C17 C 0.2386(5) 0.8712(4) 0.5776(3) 0.0586(12) Uani 1 1 d . . . . .
H17 H 0.2701 0.8723 0.6493 0.070 Uiso 1 1 calc R U . . .
C104 C 0.6001(6) 0.1644(3) 0.2391(4) 0.0575(12) Uani 1 1 d . . . . .
H104 H 0.6882 0.1644 0.2720 0.069 Uiso 1 1 calc R U . . .
C27 C 0.5886(4) 0.8977(4) 0.5090(4) 0.0568(12) Uani 1 1 d . . . . .
H27 H 0.5682 0.9178 0.5631 0.068 Uiso 1 1 calc R U . . .
C97 C 0.4916(6) 0.5093(4) 0.1935(4) 0.0674(15) Uani 1 1 d . . . . .
H97 H 0.5660 0.5500 0.2225 0.081 Uiso 1 1 calc R U . . .
C9 C -0.1184(6) 1.1107(4) 0.1236(4) 0.0662(14) Uani 1 1 d . . . . .
H9 H -0.1666 1.1626 0.0979 0.079 Uiso 1 1 calc R U . . .
C111 C 0.8456(4) 0.3789(3) 0.5322(3) 0.0493(10) Uani 1 1 d . . . . .
H111 H 0.9325 0.3783 0.5722 0.059 Uiso 1 1 calc R U . . .
C18 C 0.3210(4) 0.8740(4) 0.5301(3) 0.0519(11) Uani 1 1 d . . . . .
H18 H 0.4081 0.8764 0.5701 0.062 Uiso 1 1 calc R U . . .
C62 C 0.8351(4) 0.6263(3) 0.5841(3) 0.0453(10) Uani 1 1 d . . . . .
C79 C -0.0453(5) 0.1073(4) 0.4182(3) 0.0565(12) Uani 1 1 d . . . . .
H79 H -0.0851 0.1036 0.3465 0.068 Uiso 1 1 calc R U . . .
C114 C 1.1114(5) 0.3599(4) 0.5090(4) 0.0589(12) Uani 1 1 d . . . . .
H114 H 1.0904 0.3519 0.5654 0.071 Uiso 1 1 calc R U . . .
C56 C 0.7931(4) 0.6275(3) 0.7267(3) 0.0378(9) Uani 1 1 d . . . . .
C2 C -0.1605(6) 0.6436(4) 0.1713(4) 0.0633(14) Uani 1 1 d . . . . .
H2 H -0.1678 0.5778 0.1800 0.076 Uiso 1 1 calc R U . . .
C41 C 0.4419(6) 0.4214(4) 0.8317(4) 0.0697(15) Uani 1 1 d . . . . .
H41 H 0.4350 0.3544 0.8277 0.084 Uiso 1 1 calc R U . . .
C109 C 0.6355(5) 0.3894(4) 0.5226(3) 0.0557(12) Uani 1 1 d . . . . .
H109 H 0.5800 0.3962 0.5547 0.067 Uiso 1 1 calc R U . . .
C73 C 0.0949(6) -0.0567(3) 0.7743(4) 0.0640(14) Uani 1 1 d . . . . .
H73 H 0.1472 -0.0744 0.7423 0.077 Uiso 1 1 calc R U . . .
C22 C 0.2509(5) 0.8040(4) 0.0652(4) 0.0619(13) Uani 1 1 d . . . . .
H22 H 0.2287 0.7900 -0.0047 0.074 Uiso 1 1 calc R U . . .
C115 C 1.2355(5) 0.3646(4) 0.5209(4) 0.0661(14) Uani 1 1 d . . . . .
H115 H 1.2992 0.3609 0.5867 0.079 Uiso 1 1 calc R U . . .
C90 C 0.6048(5) 0.1523(4) 0.5591(5) 0.0702(15) Uani 1 1 d . . . . .
H90 H 0.6795 0.1583 0.5485 0.084 Uiso 1 1 calc R U . . .
C4 C -0.2619(4) 0.7884(4) 0.1054(3) 0.0573(12) Uani 1 1 d . . . . .
H4 H -0.3347 0.8199 0.0701 0.069 Uiso 1 1 calc R U . . .
C3 C -0.2695(5) 0.6907(4) 0.1171(4) 0.0665(14) Uani 1 1 d . . . . .
H3 H -0.3484 0.6555 0.0885 0.080 Uiso 1 1 calc R U . . .
C35 C 0.4417(5) 0.8031(5) 0.8736(4) 0.0675(16) Uani 1 1 d . . . . .
H35 H 0.3869 0.7949 0.9067 0.081 Uiso 1 1 calc R U . . .
C61 C 0.8335(5) 0.6264(4) 0.4852(4) 0.0618(13) Uani 1 1 d . . . . .
H61 H 0.7583 0.6337 0.4279 0.074 Uiso 1 1 calc DR U . . .
C101 C 0.3386(6) 0.1623(5) 0.1411(4) 0.0694(13) Uani 1 1 d . U . . .
H101 H 0.2504 0.1610 0.1082 0.083 Uiso 1 1 calc R U . . .
C46 C 0.3998(4) 0.6349(4) 0.5772(3) 0.0535(11) Uani 1 1 d . . . . .
H46 H 0.3512 0.6372 0.6159 0.064 Uiso 1 1 calc R U . . .
C92 C 0.3764(5) 0.1297(4) 0.4873(4) 0.0599(12) Uani 1 1 d . . . . .
H92 H 0.2989 0.1198 0.4302 0.072 Uiso 1 1 calc DR U . . .
C33 C 0.5658(6) 0.9081(4) 0.8119(4) 0.0704(16) Uani 1 1 d . . . . .
H33 H 0.5957 0.9699 0.8045 0.084 Uiso 1 1 calc R U . . .
C39 C 0.3892(5) 0.5680(4) 0.8899(4) 0.0614(13) Uani 1 1 d . . . . .
H39 H 0.3484 0.6002 0.9244 0.074 Uiso 1 1 calc R U . . .
C91 C 0.4874(6) 0.1381(5) 0.4745(4) 0.0699(15) Uani 1 1 d . . . . .
H91 H 0.4851 0.1343 0.4081 0.084 Uiso 1 1 calc R U . . .
C34 C 0.4840(6) 0.8951(4) 0.8601(4) 0.0692(15) Uani 1 1 d . . . . .
H34 H 0.4569 0.9483 0.8838 0.083 Uiso 1 1 calc R U . . .
C89 C 0.6107(5) 0.1575(4) 0.6571(4) 0.0584(12) Uani 1 1 d . . . . .
H89 H 0.6890 0.1662 0.7133 0.070 Uiso 1 1 calc R U . . .
C58 C 1.0628(5) 0.6076(4) 0.6563(4) 0.0630(13) Uani 1 1 d . . . . .
H58 H 1.1396 0.6023 0.7125 0.076 Uiso 1 1 calc R U . . .
C16 C 0.1092(5) 0.8669(4) 0.5196(4) 0.0628(13) Uani 1 1 d . . . . .
H16 H 0.0527 0.8655 0.5516 0.075 Uiso 1 1 calc R U . . .
C65 C -0.0350(6) 0.3329(5) 0.8740(4) 0.082(2) Uani 1 1 d . . . . .
H65 H -0.0751 0.3754 0.9000 0.098 Uiso 1 1 calc R U . . .
C64 C 0.0398(6) 0.3682(4) 0.8245(4) 0.0739(18) Uani 1 1 d . . . . .
H64 H 0.0504 0.4341 0.8182 0.089 Uiso 1 1 calc R U . . .
C103 C 0.5253(7) 0.0780(4) 0.2110(4) 0.0744(17) Uani 1 1 d . . . . .
H103 H 0.5629 0.0199 0.2245 0.089 Uiso 1 1 calc R U . . .
C66 C -0.0506(5) 0.2347(5) 0.8850(4) 0.0734(17) Uani 1 1 d . . . . .
H66 H -0.0995 0.2116 0.9196 0.088 Uiso 1 1 calc R U . . .
C117 C 1.1788(5) 0.3804(4) 0.3415(4) 0.0655(14) Uani 1 1 d . . . . .
H117 H 1.2022 0.3864 0.2861 0.079 Uiso 1 1 calc R U . . .
C116 C 1.2689(5) 0.3746(5) 0.4395(5) 0.0787(17) Uani 1 1 d . . . . .
H116 H 1.3545 0.3776 0.4509 0.094 Uiso 1 1 calc R U . . .
C30 C 0.6541(5) 0.8433(4) 0.3462(5) 0.0665(14) Uani 1 1 d . . . . .
H30 H 0.6764 0.8262 0.2923 0.080 Uiso 1 1 calc R U . . .
C28 C 0.7133(5) 0.8905(5) 0.5231(5) 0.0755(16) Uani 1 1 d . . . . .
H28 H 0.7776 0.9043 0.5886 0.091 Uiso 1 1 calc R U . . .
C94 C 0.2652(5) 0.3879(6) 0.1035(4) 0.080(2) Uani 1 1 d . . . . .
H94 H 0.1907 0.3475 0.0735 0.096 Uiso 1 1 calc R U . . .
C70 C -0.0578(6) -0.0033(6) 0.8752(4) 0.086(2) Uani 1 1 d . . . . .
H70 H -0.1076 0.0143 0.9096 0.103 Uiso 1 1 calc R U . . .
C102 C 0.3957(8) 0.0788(4) 0.1631(5) 0.0811(17) Uani 1 1 d . U . . .
H102 H 0.3456 0.0206 0.1454 0.097 Uiso 1 1 calc R U . . .
C40 C 0.3835(5) 0.4699(5) 0.8849(4) 0.0722(16) Uani 1 1 d . . . . .
H40 H 0.3400 0.4350 0.9176 0.087 Uiso 1 1 calc R U . . .
C60 C 0.9440(6) 0.6157(5) 0.4738(5) 0.0721(15) Uani 1 1 d . . . . .
H60 H 0.9433 0.6154 0.4080 0.087 Uiso 1 1 calc R U . . .
C96 C 0.3696(9) 0.5464(5) 0.1434(5) 0.092(2) Uani 1 1 d . . . . .
H96 H 0.3635 0.6125 0.1401 0.110 Uiso 1 1 calc R U . . .
C59 C 1.0563(6) 0.6053(5) 0.5573(5) 0.0769(17) Uani 1 1 d . . . . .
H59 H 1.1295 0.5966 0.5465 0.092 Uiso 1 1 calc R U . . .
C29 C 0.7460(5) 0.8636(5) 0.4434(5) 0.0794(17) Uani 1 1 d . . . . .
H29 H 0.8312 0.8593 0.4560 0.095 Uiso 1 1 calc R U . . .
C71 C -0.0459(8) -0.0988(6) 0.8570(6) 0.103(3) Uani 1 1 d . . . . .
H71 H -0.0892 -0.1460 0.8789 0.123 Uiso 1 1 calc R U . . .
C95 C 0.2624(7) 0.4850(7) 0.1006(5) 0.091(2) Uani 1 1 d . . . . .
H95 H 0.1842 0.5106 0.0682 0.109 Uiso 1 1 calc R U . . .
C72 C 0.0299(8) -0.1267(5) 0.8064(5) 0.098(3) Uani 1 1 d . . . . .
H72 H 0.0364 -0.1916 0.7944 0.118 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
C56 N2 C50 120.0(3) . . ?
C56 N2 C62 106.9(3) . . ?
C50 N2 C62 132.8(3) . . ?
C87 N3 C81 119.4(3) . . ?
C87 N3 C93 107.4(3) . . ?
C81 N3 C93 133.2(3) . . ?
C124 N4 C112 119.2(3) . . ?
C124 N4 C113 107.4(3) . . ?
C112 N4 C113 132.3(3) . . ?
C111 C112 C107 119.3(4) . . ?
C111 C112 N4 122.3(4) . . ?
C107 C112 N4 118.4(3) . . ?
C25 N1 C19 119.2(3) . . ?
C25 N1 C26 107.4(3) . . ?
C19 N1 C26 132.0(3) . . ?
C18 C19 C14 119.5(4) . . ?
C18 C19 N1 121.9(4) . . ?
C14 C19 N1 118.4(3) . . ?
C123 C124 N4 125.6(4) . . ?
C123 C124 C119 123.8(4) . . ?
N4 C124 C119 110.5(4) . . ?
C10 C11 C12 119.7(5) . . ?
C10 C11 H11 120.2 . . ?
C12 C11 H11 120.2 . . ?
C77 C76 C81 117.9(3) . . ?
C77 C76 C75 117.4(3) . . ?
C81 C76 C75 124.7(3) . . ?
C63 C68 C67 121.0(4) . . ?
C63 C68 C75 128.3(4) . . ?
C67 C68 C75 110.7(4) . . ?
C11 C12 C7 119.7(4) . . ?
C11 C12 C13 129.5(4) . . ?
C7 C12 C13 110.8(3) . . ?
C46 C45 C50 117.9(4) . . ?
C46 C45 C44 117.5(4) . . ?
C50 C45 C44 124.6(4) . . ?
C43 C38 C39 119.8(5) . . ?
C43 C38 C36 110.1(4) . . ?
C39 C38 C36 130.1(4) . . ?
C35 C36 C37 118.6(5) . . ?
C35 C36 C38 133.9(5) . . ?
C37 C36 C38 107.5(3) . . ?
C20 C25 N1 125.4(4) . . ?
C20 C25 C24 123.9(4) . . ?
N1 C25 C24 110.6(4) . . ?
C20 C13 C6 112.6(3) . . ?
C20 C13 C12 110.7(3) . . ?
C6 C13 C12 101.0(3) . . ?
C20 C13 C14 110.5(3) . . ?
C6 C13 C14 111.0(3) . . ?
C12 C13 C14 110.8(3) . . ?
C123 C106 C98 113.1(3) . . ?
C123 C106 C105 111.1(3) . . ?
C98 C106 C105 100.4(3) . . ?
C123 C106 C107 110.9(3) . . ?
C98 C106 C107 111.9(3) . . ?
C105 C106 C107 108.9(3) . . ?
C66 C67 C68 119.1(5) . . ?
C66 C67 C69 132.3(5) . . ?
C68 C67 C69 108.6(4) . . ?
C32 C37 C36 119.8(4) . . ?
C32 C37 C44 129.0(4) . . ?
C36 C37 C44 111.2(4) . . ?
C56 C51 C52 116.8(4) . . ?
C56 C51 C44 119.8(3) . . ?
C52 C51 C44 123.4(4) . . ?
C123 C122 C121 120.7(4) . . ?
C123 C122 H122 119.6 . . ?
C121 C122 H122 119.6 . . ?
C54 C55 C56 119.0(4) . . ?
C54 C55 C57 135.4(4) . . ?
C56 C55 C57 105.6(4) . . ?
C94 C99 C98 120.8(5) . . ?
C94 C99 C100 129.8(5) . . ?
C98 C99 C100 109.4(4) . . ?
C87 C82 C83 116.0(4) . . ?
C87 C82 C75 120.4(3) . . ?
C83 C82 C75 123.7(4) . . ?
C4 C5 C6 121.1(4) . . ?
C4 C5 C7 130.2(4) . . ?
C6 C5 C7 108.7(4) . . ?
C97 C98 C99 121.1(4) . . ?
C97 C98 C106 128.0(5) . . ?
C99 C98 C106 110.9(4) . . ?
C42 C43 C38 121.3(4) . . ?
C42 C43 C44 128.3(4) . . ?
C38 C43 C44 110.4(4) . . ?
C114 C113 C118 120.0(4) . . ?
C114 C113 N4 131.4(4) . . ?
C118 C113 N4 108.5(4) . . ?
C22 C23 C24 119.0(4) . . ?
C22 C23 H23 120.5 . . ?
C24 C23 H23 120.5 . . ?
C85 C86 C87 118.2(4) . . ?
C85 C86 C88 135.7(4) . . ?
C87 C86 C88 106.1(4) . . ?
C8 C7 C12 119.8(4) . . ?
C8 C7 C5 132.0(4) . . ?
C12 C7 C5 108.1(3) . . ?
C62 C57 C58 119.9(4) . . ?
C62 C57 C55 108.6(4) . . ?
C58 C57 C55 131.5(4) . . ?
C79 C80 C81 122.4(4) . . ?
C79 C80 H80 118.8 . . ?
C81 C80 H80 118.8 . . ?
C104 C105 C100 120.0(4) . . ?
C104 C105 C106 128.6(4) . . ?
C100 C105 C106 111.4(4) . . ?
C117 C118 C113 119.8(4) . . ?
C117 C118 C119 132.9(4) . . ?
C113 C118 C119 107.3(4) . . ?
C121 C120 C119 118.5(4) . . ?
C121 C120 H120 120.8 . . ?
C119 C120 H120 120.8 . . ?
C33 C32 C37 121.0(5) . . ?
C33 C32 H32 119.5 . . ?
C37 C32 H32 119.5 . . ?
C124 C119 C120 118.9(4) . . ?
C124 C119 C118 106.3(4) . . ?
C120 C119 C118 134.8(4) . . ?
C89 C88 C93 119.7(4) . . ?
C89 C88 C86 132.4(4) . . ?
C93 C88 C86 107.9(4) . . ?
C1 C6 C5 120.1(4) . . ?
C1 C6 C13 128.5(4) . . ?
C5 C6 C13 111.4(4) . . ?
C73 C74 C69 120.3(4) . . ?
C73 C74 C75 129.1(4) . . ?
C69 C74 C75 110.5(4) . . ?
C82 C87 N3 125.8(4) . . ?
C82 C87 C86 123.9(4) . . ?
N3 C87 C86 110.4(4) . . ?
C82 C75 C68 111.4(3) . . ?
C82 C75 C74 112.8(3) . . ?
C68 C75 C74 101.6(3) . . ?
C82 C75 C76 110.7(3) . . ?
C68 C75 C76 110.9(3) . . ?
C74 C75 C76 109.1(3) . . ?
C109 C108 C107 122.6(4) . . ?
C109 C108 H108 118.7 . . ?
C107 C108 H108 118.7 . . ?
C48 C49 C50 122.5(4) . . ?
C48 C49 H49 118.7 . . ?
C50 C49 H49 118.7 . . ?
C54 C53 C52 121.6(4) . . ?
C54 C53 H53 119.2 . . ?
C52 C53 H53 119.2 . . ?
C70 C69 C74 120.4(6) . . ?
C70 C69 C67 131.0(5) . . ?
C74 C69 C67 108.6(4) . . ?
C49 C50 N2 123.3(4) . . ?
C49 C50 C45 118.3(4) . . ?
N2 C50 C45 118.4(3) . . ?
C9 C8 C7 120.2(5) . . ?
C9 C8 H8 119.9 . . ?
C7 C8 H8 119.9 . . ?
C30 C31 C26 119.5(5) . . ?
C30 C31 C24 132.2(5) . . ?
C26 C31 C24 108.4(4) . . ?
C48 C47 C46 118.9(4) . . ?
C48 C47 H47 120.6 . . ?
C46 C47 H47 120.6 . . ?
C16 C15 C14 122.8(4) . . ?
C16 C15 H15 118.6 . . ?
C14 C15 H15 118.6 . . ?
C11 C10 C9 120.5(5) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C51 C44 C37 110.7(3) . . ?
C51 C44 C43 112.2(3) . . ?
C37 C44 C43 100.8(3) . . ?
C51 C44 C45 111.0(3) . . ?
C37 C44 C45 109.7(3) . . ?
C43 C44 C45 112.1(3) . . ?
C68 C63 C64 119.6(5) . . ?
C68 C63 H63 120.2 . . ?
C64 C63 H63 120.2 . . ?
C108 C107 C112 117.8(4) . . ?
C108 C107 C106 118.5(4) . . ?
C112 C107 C106 123.6(4) . . ?
C80 C81 C76 118.6(4) . . ?
C80 C81 N3 122.4(4) . . ?
C76 C81 N3 119.1(3) . . ?
C20 C21 C22 121.8(5) . . ?
C20 C21 H21 119.1 . . ?
C22 C21 H21 119.1 . . ?
C78 C77 C76 122.7(4) . . ?
C78 C77 H77 118.7 . . ?
C76 C77 H77 118.7 . . ?
C105 C100 C101 118.6(5) . . ?
C105 C100 C99 107.8(4) . . ?
C101 C100 C99 133.6(5) . . ?
C77 C78 C79 118.5(4) . . ?
C77 C78 H78 120.8 . . ?
C79 C78 H78 120.8 . . ?
C6 C1 C2 119.0(5) . . ?
C6 C1 H1 120.5 . . ?
C2 C1 H1 120.5 . . ?
C23 C24 C25 118.1(4) . . ?
C23 C24 C31 136.4(4) . . ?
C25 C24 C31 105.4(4) . . ?
C15 C14 C19 117.4(4) . . ?
C15 C14 C13 118.4(4) . . ?
C19 C14 C13 124.2(4) . . ?
C111 C110 C109 120.3(4) . . ?
C111 C110 H110 119.8 . . ?
C109 C110 H110 119.8 . . ?
C124 C123 C122 116.3(4) . . ?
C124 C123 C106 118.9(3) . . ?
C122 C123 C106 124.7(4) . . ?
C53 C54 C55 118.6(4) . . ?
C53 C54 H54 120.7 . . ?
C55 C54 H54 120.7 . . ?
C27 C26 C31 121.0(4) . . ?
C27 C26 N1 130.7(4) . . ?
C31 C26 N1 108.2(4) . . ?
C51 C52 C53 120.6(4) . . ?
C51 C52 H52 119.7 . . ?
C53 C52 H52 119.7 . . ?
C21 C20 C25 115.9(4) . . ?
C21 C20 C13 124.6(4) . . ?
C25 C20 C13 119.4(3) . . ?
C47 C48 C49 119.9(4) . . ?
C47 C48 H48 120.1 . . ?
C49 C48 H48 120.1 . . ?
C84 C85 C86 118.8(4) . . ?
C84 C85 H85 120.6 . . ?
C86 C85 H85 120.6 . . ?
C82 C83 C84 121.3(4) . . ?
C82 C83 H83 119.3 . . ?
C84 C83 H83 119.3 . . ?
C120 C121 C122 121.7(4) . . ?
C120 C121 H121 119.1 . . ?
C122 C121 H121 119.1 . . ?
C43 C42 C41 117.8(5) . . ?
C43 C42 H42 121.1 . . ?
C41 C42 H42 121.1 . . ?
C92 C93 C88 119.8(4) . . ?
C92 C93 N3 132.0(4) . . ?
C88 C93 N3 108.2(4) . . ?
C85 C84 C83 121.9(4) . . ?
C85 C84 H84 119.1 . . ?
C83 C84 H84 119.1 . . ?
C18 C17 C16 120.2(4) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C105 C104 C103 120.3(6) . . ?
C105 C104 H104 119.8 . . ?
C103 C104 H104 119.8 . . ?
C28 C27 C26 117.4(5) . . ?
C28 C27 H27 121.3 . . ?
C26 C27 H27 121.3 . . ?
C98 C97 C96 117.1(6) . . ?
C98 C97 H97 121.4 . . ?
C96 C97 H97 121.4 . . ?
C8 C9 C10 120.1(5) . . ?
C8 C9 H9 120.0 . . ?
C10 C9 H9 120.0 . . ?
C110 C111 C112 121.3(4) . . ?
C110 C111 H111 119.4 . . ?
C112 C111 H111 119.4 . . ?
C17 C18 C19 121.2(4) . . ?
C17 C18 H18 119.4 . . ?
C19 C18 H18 119.4 . . ?
C61 C62 C57 120.2(4) . . ?
C61 C62 N2 131.9(4) . . ?
C57 C62 N2 107.9(4) . . ?
C80 C79 C78 120.0(4) . . ?
C80 C79 H79 120.0 . . ?
C78 C79 H79 120.0 . . ?
C115 C114 C113 118.3(5) . . ?
C115 C114 H114 120.8 . . ?
C113 C114 H114 120.8 . . ?
C51 C56 N2 125.6(4) . . ?
C51 C56 C55 123.4(4) . . ?
N2 C56 C55 111.0(3) . . ?
C1 C2 C3 120.6(5) . . ?
C1 C2 H2 119.7 . . ?
C3 C2 H2 119.7 . . ?
C42 C41 C40 121.3(5) . . ?
C42 C41 H41 119.3 . . ?
C40 C41 H41 119.3 . . ?
C110 C109 C108 118.7(4) . . ?
C110 C109 H109 120.7 . . ?
C108 C109 H109 120.7 . . ?
C74 C73 C72 119.9(7) . . ?
C74 C73 H73 120.0 . . ?
C72 C73 H73 120.0 . . ?
C23 C22 C21 121.3(4) . . ?
C23 C22 H22 119.3 . . ?
C21 C22 H22 119.3 . . ?
C116 C115 C114 122.1(5) . . ?
C116 C115 H115 118.9 . . ?
C114 C115 H115 118.9 . . ?
C89 C90 C91 120.5(5) . . ?
C89 C90 H90 119.8 . . ?
C91 C90 H90 119.8 . . ?
C3 C4 C5 118.3(5) . . ?
C3 C4 H4 120.9 . . ?
C5 C4 H4 120.9 . . ?
C4 C3 C2 120.9(5) . . ?
C4 C3 H3 119.5 . . ?
C2 C3 H3 119.5 . . ?
C34 C35 C36 120.5(5) . . ?
C34 C35 H35 119.7 . . ?
C36 C35 H35 119.7 . . ?
C60 C61 C62 118.8(5) . . ?
C60 C61 H61 120.6 . . ?
C62 C61 H61 120.6 . . ?
C102 C101 C100 120.2(6) . . ?
C102 C101 H101 119.9 . . ?
C100 C101 H101 119.9 . . ?
C47 C46 C45 122.5(4) . . ?
C47 C46 H46 118.8 . . ?
C45 C46 H46 118.8 . . ?
C91 C92 C93 119.4(5) . . ?
C91 C92 H92 120.3 . . ?
C93 C92 H92 120.3 . . ?
C32 C33 C34 119.8(5) . . ?
C32 C33 H33 120.1 . . ?
C34 C33 H33 120.1 . . ?
C40 C39 C38 119.0(5) . . ?
C40 C39 H39 120.5 . . ?
C38 C39 H39 120.5 . . ?
C92 C91 C90 121.2(5) . . ?
C92 C91 H91 119.4 . . ?
C90 C91 H91 119.4 . . ?
C33 C34 C35 120.3(5) . . ?
C33 C34 H34 119.8 . . ?
C35 C34 H34 119.8 . . ?
C90 C89 C88 119.4(5) . . ?
C90 C89 H89 120.3 . . ?
C88 C89 H89 120.3 . . ?
C59 C58 C57 118.0(5) . . ?
C59 C58 H58 121.0 . . ?
C57 C58 H58 121.0 . . ?
C15 C16 C17 118.9(4) . . ?
C15 C16 H16 120.6 . . ?
C17 C16 H16 120.6 . . ?
C64 C65 C66 120.7(5) . . ?
C64 C65 H65 119.7 . . ?
C66 C65 H65 119.7 . . ?
C63 C64 C65 120.1(6) . . ?
C63 C64 H64 119.9 . . ?
C65 C64 H64 119.9 . . ?
C102 C103 C104 119.4(6) . . ?
C102 C103 H103 120.3 . . ?
C104 C103 H103 120.3 . . ?
C65 C66 C67 119.5(5) . . ?
C65 C66 H66 120.3 . . ?
C67 C66 H66 120.3 . . ?
C116 C117 C118 118.6(5) . . ?
C116 C117 H117 120.7 . . ?
C118 C117 H117 120.7 . . ?
C115 C116 C117 121.1(5) . . ?
C115 C116 H116 119.5 . . ?
C117 C116 H116 119.5 . . ?
C29 C30 C31 119.3(5) . . ?
C29 C30 H30 120.4 . . ?
C31 C30 H30 120.4 . . ?
C29 C28 C27 122.3(5) . . ?
C29 C28 H28 118.9 . . ?
C27 C28 H28 118.9 . . ?
C95 C94 C99 118.3(7) . . ?
C95 C94 H94 120.9 . . ?
C99 C94 H94 120.9 . . ?
C71 C70 C69 118.4(7) . . ?
C71 C70 H70 120.8 . . ?
C69 C70 H70 120.8 . . ?
C101 C102 C103 121.5(6) . . ?
C101 C102 H102 119.3 . . ?
C103 C102 H102 119.3 . . ?
C39 C40 C41 120.7(5) . . ?
C39 C40 H40 119.7 . . ?
C41 C40 H40 119.7 . . ?
C59 C60 C61 121.6(5) . . ?
C59 C60 H60 119.2 . . ?
C61 C60 H60 119.2 . . ?
C95 C96 C97 120.2(6) . . ?
C95 C96 H96 119.9 . . ?
C97 C96 H96 119.9 . . ?
C60 C59 C58 121.4(5) . . ?
C60 C59 H59 119.3 . . ?
C58 C59 H59 119.3 . . ?
C30 C29 C28 120.4(5) . . ?
C30 C29 H29 119.8 . . ?
C28 C29 H29 119.8 . . ?
C70 C71 C72 121.6(6) . . ?
C70 C71 H71 119.2 . . ?
C72 C71 H71 119.2 . . ?
C94 C95 C96 122.6(6) . . ?
C94 C95 H95 118.7 . . ?
C96 C95 H95 118.7 . . ?
C73 C72 C71 119.3(7) . . ?
C73 C72 H72 120.3 . . ?
C71 C72 H72 120.3 . . ?
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
N2 C56 1.390(5) . ?
N2 C50 1.407(5) . ?
N2 C62 1.424(5) . ?
N3 C87 1.387(5) . ?
N3 C81 1.412(5) . ?
N3 C93 1.419(5) . ?
N4 C124 1.392(5) . ?
N4 C112 1.415(5) . ?
N4 C113 1.414(5) . ?
C112 C111 1.389(6) . ?
C112 C107 1.401(6) . ?
N1 C25 1.389(5) . ?
N1 C19 1.409(5) . ?
N1 C26 1.418(5) . ?
C19 C18 1.386(6) . ?
C19 C14 1.405(5) . ?
C124 C123 1.383(6) . ?
C124 C119 1.393(6) . ?
C11 C10 1.382(7) . ?
C11 C12 1.385(6) . ?
C11 H11 0.9300 . ?
C76 C77 1.384(6) . ?
C76 C81 1.400(5) . ?
C76 C75 1.546(5) . ?
C68 C63 1.372(6) . ?
C68 C67 1.405(6) . ?
C68 C75 1.518(5) . ?
C12 C7 1.411(6) . ?
C12 C13 1.529(5) . ?
C45 C46 1.387(6) . ?
C45 C50 1.414(6) . ?
C45 C44 1.536(5) . ?
C38 C43 1.392(6) . ?
C38 C39 1.399(6) . ?
C38 C36 1.455(7) . ?
C36 C35 1.388(6) . ?
C36 C37 1.407(6) . ?
C25 C20 1.380(6) . ?
C25 C24 1.408(6) . ?
C13 C20 1.521(6) . ?
C13 C6 1.523(6) . ?
C13 C14 1.537(5) . ?
C106 C123 1.511(6) . ?
C106 C98 1.518(5) . ?
C106 C105 1.535(6) . ?
C106 C107 1.544(5) . ?
C67 C66 1.389(7) . ?
C67 C69 1.463(7) . ?
C37 C32 1.378(6) . ?
C37 C44 1.529(5) . ?
C51 C56 1.381(6) . ?
C51 C52 1.385(6) . ?
C51 C44 1.525(6) . ?
C122 C123 1.393(6) . ?
C122 C121 1.406(6) . ?
C122 H122 0.9300 . ?
C55 C54 1.393(6) . ?
C55 C56 1.395(6) . ?
C55 C57 1.438(6) . ?
C99 C94 1.382(7) . ?
C99 C98 1.401(7) . ?
C99 C100 1.453(7) . ?
C82 C87 1.383(6) . ?
C82 C83 1.390(6) . ?
C82 C75 1.516(6) . ?
C5 C4 1.391(6) . ?
C5 C6 1.396(6) . ?
C5 C7 1.467(6) . ?
C98 C97 1.369(6) . ?
C43 C42 1.380(6) . ?
C43 C44 1.529(6) . ?
C113 C114 1.387(6) . ?
C113 C118 1.407(6) . ?
C23 C22 1.376(7) . ?
C23 C24 1.383(6) . ?
C23 H23 0.9300 . ?
C86 C85 1.398(6) . ?
C86 C87 1.407(6) . ?
C86 C88 1.439(6) . ?
C7 C8 1.384(6) . ?
C57 C62 1.399(6) . ?
C57 C58 1.413(6) . ?
C80 C79 1.350(7) . ?
C80 C81 1.390(6) . ?
C80 H80 0.9300 . ?
C105 C104 1.377(6) . ?
C105 C100 1.399(6) . ?
C118 C117 1.396(7) . ?
C118 C119 1.453(6) . ?
C120 C121 1.370(7) . ?
C120 C119 1.396(6) . ?
C120 H120 0.9300 . ?
C32 C33 1.374(7) . ?
C32 H32 0.9300 . ?
C88 C89 1.402(6) . ?
C88 C93 1.406(6) . ?
C6 C1 1.381(6) . ?
C74 C73 1.372(6) . ?
C74 C69 1.405(7) . ?
C74 C75 1.524(6) . ?
C108 C109 1.380(6) . ?
C108 C107 1.390(6) . ?
C108 H108 0.9300 . ?
C49 C48 1.360(7) . ?
C49 C50 1.385(6) . ?
C49 H49 0.9300 . ?
C53 C54 1.369(7) . ?
C53 C52 1.407(7) . ?
C53 H53 0.9300 . ?
C69 C70 1.391(8) . ?
C8 C9 1.373(8) . ?
C8 H8 0.9300 . ?
C31 C30 1.399(7) . ?
C31 C26 1.401(6) . ?
C31 C24 1.448(6) . ?
C47 C48 1.376(7) . ?
C47 C46 1.380(6) . ?
C47 H47 0.9300 . ?
C15 C16 1.371(6) . ?
C15 C14 1.384(6) . ?
C15 H15 0.9300 . ?
C10 C9 1.398(8) . ?
C10 H10 0.9300 . ?
C63 C64 1.383(7) . ?
C63 H63 0.9300 . ?
C21 C20 1.379(6) . ?
C21 C22 1.390(7) . ?
C21 H21 0.9300 . ?
C77 C78 1.378(6) . ?
C77 H77 0.9300 . ?
C100 C101 1.400(7) . ?
C78 C79 1.380(7) . ?
C78 H78 0.9300 . ?
C1 C2 1.384(7) . ?
C1 H1 0.9300 . ?
C110 C111 1.373(6) . ?
C110 C109 1.373(7) . ?
C110 H110 0.9300 . ?
C54 H54 0.9300 . ?
C26 C27 1.390(6) . ?
C52 H52 0.9300 . ?
C48 H48 0.9300 . ?
C85 C84 1.366(7) . ?
C85 H85 0.9300 . ?
C83 C84 1.396(7) . ?
C83 H83 0.9300 . ?
C121 H121 0.9300 . ?
C42 C41 1.387(8) . ?
C42 H42 0.9300 . ?
C93 C92 1.391(6) . ?
C84 H84 0.9300 . ?
C17 C18 1.365(7) . ?
C17 C16 1.378(7) . ?
C17 H17 0.9300 . ?
C104 C103 1.383(8) . ?
C104 H104 0.9300 . ?
C27 C28 1.379(7) . ?
C27 H27 0.9300 . ?
C97 C96 1.433(9) . ?
C97 H97 0.9300 . ?
C9 H9 0.9300 . ?
C111 H111 0.9300 . ?
C18 H18 0.9300 . ?
C62 C61 1.394(7) . ?
C79 H79 0.9300 . ?
C114 C115 1.366(7) . ?
C114 H114 0.9300 . ?
C2 C3 1.395(8) . ?
C2 H2 0.9300 . ?
C41 C40 1.388(9) . ?
C41 H41 0.9300 . ?
C109 H109 0.9300 . ?
C73 C72 1.384(9) . ?
C73 H73 0.9300 . ?
C22 H22 0.9300 . ?
C115 C116 1.363(8) . ?
C115 H115 0.9300 . ?
C90 C89 1.363(8) . ?
C90 C91 1.396(8) . ?
C90 H90 0.9300 . ?
C4 C3 1.377(8) . ?
C4 H4 0.9300 . ?
C3 H3 0.9300 . ?
C35 C34 1.386(9) . ?
C35 H35 0.9300 . ?
C61 C60 1.362(8) . ?
C61 H61 0.9300 . ?
C101 C102 1.355(9) . ?
C101 H101 0.9300 . ?
C46 H46 0.9300 . ?
C92 C91 1.360(7) . ?
C92 H92 0.9300 . ?
C33 C34 1.375(9) . ?
C33 H33 0.9300 . ?
C39 C40 1.363(8) . ?
C39 H39 0.9300 . ?
C91 H91 0.9300 . ?
C34 H34 0.9300 . ?
C89 H89 0.9300 . ?
C58 C59 1.374(8) . ?
C58 H58 0.9300 . ?
C16 H16 0.9300 . ?
C65 C64 1.386(10) . ?
C65 C66 1.388(9) . ?
C65 H65 0.9300 . ?
C64 H64 0.9300 . ?
C103 C102 1.369(10) . ?
C103 H103 0.9300 . ?
C66 H66 0.9300 . ?
C117 C116 1.365(8) . ?
C117 H117 0.9300 . ?
C116 H116 0.9300 . ?
C30 C29 1.365(8) . ?
C30 H30 0.9300 . ?
C28 C29 1.379(9) . ?
C28 H28 0.9300 . ?
C94 C95 1.356(10) . ?
C94 H94 0.9300 . ?
C70 C71 1.376(11) . ?
C70 H70 0.9300 . ?
C102 H102 0.9300 . ?
C40 H40 0.9300 . ?
C60 C59 1.375(9) . ?
C60 H60 0.9300 . ?
C96 C95 1.362(11) . ?
C96 H96 0.9300 . ?
C59 H59 0.9300 . ?
C29 H29 0.9300 . ?
C71 C72 1.403(12) . ?
C71 H71 0.9300 . ?
C95 H95 0.9300 . ?
C72 H72 0.9300 . ?
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
C124 N4 C112 C111 -169.2(4) . . . . ?
C113 N4 C112 C111 -3.0(7) . . . . ?
C124 N4 C112 C107 9.2(5) . . . . ?
C113 N4 C112 C107 175.5(4) . . . . ?
C25 N1 C19 C18 164.2(4) . . . . ?
C26 N1 C19 C18 -0.6(7) . . . . ?
C25 N1 C19 C14 -11.8(5) . . . . ?
C26 N1 C19 C14 -176.5(4) . . . . ?
C112 N4 C124 C123 -10.3(6) . . . . ?
C113 N4 C124 C123 -179.7(4) . . . . ?
C112 N4 C124 C119 169.6(4) . . . . ?
C113 N4 C124 C119 0.2(4) . . . . ?
C10 C11 C12 C7 1.6(6) . . . . ?
C10 C11 C12 C13 -177.6(4) . . . . ?
C43 C38 C36 C35 177.9(4) . . . . ?
C39 C38 C36 C35 -3.1(8) . . . . ?
C43 C38 C36 C37 -2.5(4) . . . . ?
C39 C38 C36 C37 176.5(4) . . . . ?
C19 N1 C25 C20 12.5(6) . . . . ?
C26 N1 C25 C20 -179.3(4) . . . . ?
C19 N1 C25 C24 -168.1(3) . . . . ?
C26 N1 C25 C24 0.1(4) . . . . ?
C11 C12 C13 C20 -58.9(5) . . . . ?
C7 C12 C13 C20 121.8(4) . . . . ?
C11 C12 C13 C6 -178.3(4) . . . . ?
C7 C12 C13 C6 2.4(4) . . . . ?
C11 C12 C13 C14 64.1(5) . . . . ?
C7 C12 C13 C14 -115.2(4) . . . . ?
C63 C68 C67 C66 0.9(6) . . . . ?
C75 C68 C67 C66 -178.7(4) . . . . ?
C63 C68 C67 C69 -180.0(4) . . . . ?
C75 C68 C67 C69 0.4(5) . . . . ?
C35 C36 C37 C32 2.4(6) . . . . ?
C38 C36 C37 C32 -177.2(4) . . . . ?
C35 C36 C37 C44 -176.9(4) . . . . ?
C38 C36 C37 C44 3.5(4) . . . . ?
C94 C99 C98 C97 0.2(6) . . . . ?
C100 C99 C98 C97 -179.6(4) . . . . ?
C94 C99 C98 C106 179.2(4) . . . . ?
C100 C99 C98 C106 -0.6(4) . . . . ?
C123 C106 C98 C97 -59.9(5) . . . . ?
C105 C106 C98 C97 -178.4(4) . . . . ?
C107 C106 C98 C97 66.2(5) . . . . ?
C123 C106 C98 C99 121.1(4) . . . . ?
C105 C106 C98 C99 2.7(4) . . . . ?
C107 C106 C98 C99 -112.8(4) . . . . ?
C39 C38 C43 C42 0.1(6) . . . . ?
C36 C38 C43 C42 179.2(4) . . . . ?
C39 C38 C43 C44 -178.6(4) . . . . ?
C36 C38 C43 C44 0.5(5) . . . . ?
C124 N4 C113 C114 -177.5(5) . . . . ?
C112 N4 C113 C114 15.1(8) . . . . ?
C124 N4 C113 C118 -0.3(4) . . . . ?
C112 N4 C113 C118 -167.7(4) . . . . ?
C11 C12 C7 C8 -1.6(6) . . . . ?
C13 C12 C7 C8 177.8(4) . . . . ?
C11 C12 C7 C5 178.5(4) . . . . ?
C13 C12 C7 C5 -2.1(4) . . . . ?
C4 C5 C7 C8 -0.9(8) . . . . ?
C6 C5 C7 C8 -179.1(4) . . . . ?
C4 C5 C7 C12 179.0(4) . . . . ?
C6 C5 C7 C12 0.9(5) . . . . ?
C54 C55 C57 C62 -179.3(5) . . . . ?
C56 C55 C57 C62 -0.2(5) . . . . ?
C54 C55 C57 C58 3.6(9) . . . . ?
C56 C55 C57 C58 -177.3(5) . . . . ?
C123 C106 C105 C104 57.3(5) . . . . ?
C98 C106 C105 C104 177.3(4) . . . . ?
C107 C106 C105 C104 -65.1(5) . . . . ?
C123 C106 C105 C100 -123.9(4) . . . . ?
C98 C106 C105 C100 -4.0(4) . . . . ?
C107 C106 C105 C100 113.7(4) . . . . ?
C114 C113 C118 C117 -0.8(7) . . . . ?
N4 C113 C118 C117 -178.3(4) . . . . ?
C114 C113 C118 C119 177.8(4) . . . . ?
N4 C113 C118 C119 0.2(5) . . . . ?
C36 C37 C32 C33 -1.3(6) . . . . ?
C44 C37 C32 C33 177.9(4) . . . . ?
C123 C124 C119 C120 0.0(6) . . . . ?
N4 C124 C119 C120 -180.0(4) . . . . ?
C123 C124 C119 C118 179.9(4) . . . . ?
N4 C124 C119 C118 -0.1(5) . . . . ?
C121 C120 C119 C124 0.3(7) . . . . ?
C121 C120 C119 C118 -179.5(5) . . . . ?
C117 C118 C119 C124 178.2(5) . . . . ?
C113 C118 C119 C124 -0.1(5) . . . . ?
C117 C118 C119 C120 -1.9(9) . . . . ?
C113 C118 C119 C120 179.8(5) . . . . ?
C85 C86 C88 C89 -0.5(9) . . . . ?
C87 C86 C88 C89 -179.9(5) . . . . ?
C85 C86 C88 C93 179.3(5) . . . . ?
C87 C86 C88 C93 0.0(5) . . . . ?
C4 C5 C6 C1 0.1(6) . . . . ?
C7 C5 C6 C1 178.5(4) . . . . ?
C4 C5 C6 C13 -177.6(4) . . . . ?
C7 C5 C6 C13 0.8(5) . . . . ?
C20 C13 C6 C1 62.5(5) . . . . ?
C12 C13 C6 C1 -179.4(4) . . . . ?
C14 C13 C6 C1 -61.9(5) . . . . ?
C20 C13 C6 C5 -120.0(4) . . . . ?
C12 C13 C6 C5 -1.9(4) . . . . ?
C14 C13 C6 C5 115.5(4) . . . . ?
C83 C82 C87 N3 -179.6(4) . . . . ?
C75 C82 C87 N3 -1.0(6) . . . . ?
C83 C82 C87 C86 -0.2(6) . . . . ?
C75 C82 C87 C86 178.4(4) . . . . ?
C81 N3 C87 C82 2.3(6) . . . . ?
C93 N3 C87 C82 -179.6(4) . . . . ?
C81 N3 C87 C86 -177.2(3) . . . . ?
C93 N3 C87 C86 0.9(4) . . . . ?
C85 C86 C87 C82 0.5(6) . . . . ?
C88 C86 C87 C82 179.9(4) . . . . ?
C85 C86 C87 N3 180.0(4) . . . . ?
C88 C86 C87 N3 -0.5(4) . . . . ?
C87 C82 C75 C68 -125.1(4) . . . . ?
C83 C82 C75 C68 53.3(5) . . . . ?
C87 C82 C75 C74 121.3(4) . . . . ?
C83 C82 C75 C74 -60.2(5) . . . . ?
C87 C82 C75 C76 -1.3(5) . . . . ?
C83 C82 C75 C76 177.2(4) . . . . ?
C63 C68 C75 C82 58.5(5) . . . . ?
C67 C68 C75 C82 -122.0(4) . . . . ?
C63 C68 C75 C74 178.9(4) . . . . ?
C67 C68 C75 C74 -1.6(4) . . . . ?
C63 C68 C75 C76 -65.3(5) . . . . ?
C67 C68 C75 C76 114.3(4) . . . . ?
C73 C74 C75 C82 -62.3(6) . . . . ?
C69 C74 C75 C82 121.6(4) . . . . ?
C73 C74 C75 C68 178.3(4) . . . . ?
C69 C74 C75 C68 2.3(4) . . . . ?
C73 C74 C75 C76 61.2(6) . . . . ?
C69 C74 C75 C76 -114.9(4) . . . . ?
C77 C76 C75 C82 -179.0(4) . . . . ?
C81 C76 C75 C82 2.6(5) . . . . ?
C77 C76 C75 C68 -54.9(5) . . . . ?
C81 C76 C75 C68 126.7(4) . . . . ?
C77 C76 C75 C74 56.3(5) . . . . ?
C81 C76 C75 C74 -122.1(4) . . . . ?
C73 C74 C69 C70 -1.0(7) . . . . ?
C75 C74 C69 C70 175.4(4) . . . . ?
C73 C74 C69 C67 -178.6(4) . . . . ?
C75 C74 C69 C67 -2.2(5) . . . . ?
C66 C67 C69 C70 2.8(9) . . . . ?
C68 C67 C69 C70 -176.2(5) . . . . ?
C66 C67 C69 C74 -179.9(5) . . . . ?
C68 C67 C69 C74 1.1(5) . . . . ?
C48 C49 C50 N2 -180.0(4) . . . . ?
C48 C49 C50 C45 1.4(7) . . . . ?
C56 N2 C50 C49 -173.5(4) . . . . ?
C62 N2 C50 C49 -1.5(7) . . . . ?
C56 N2 C50 C45 5.1(5) . . . . ?
C62 N2 C50 C45 177.1(4) . . . . ?
C46 C45 C50 C49 -1.2(6) . . . . ?
C44 C45 C50 C49 -179.5(4) . . . . ?
C46 C45 C50 N2 -179.9(4) . . . . ?
C44 C45 C50 N2 1.9(6) . . . . ?
C12 C7 C8 C9 0.3(7) . . . . ?
C5 C7 C8 C9 -179.8(5) . . . . ?
C12 C11 C10 C9 -0.4(7) . . . . ?
C56 C51 C44 C37 -114.5(4) . . . . ?
C52 C51 C44 C37 64.3(5) . . . . ?
C56 C51 C44 C43 133.8(4) . . . . ?
C52 C51 C44 C43 -47.4(5) . . . . ?
C56 C51 C44 C45 7.5(5) . . . . ?
C52 C51 C44 C45 -173.7(4) . . . . ?
C32 C37 C44 C51 58.9(5) . . . . ?
C36 C37 C44 C51 -121.9(4) . . . . ?
C32 C37 C44 C43 177.8(4) . . . . ?
C36 C37 C44 C43 -3.0(4) . . . . ?
C32 C37 C44 C45 -63.9(5) . . . . ?
C36 C37 C44 C45 115.3(4) . . . . ?
C42 C43 C44 C51 -59.4(5) . . . . ?
C38 C43 C44 C51 119.2(4) . . . . ?
C42 C43 C44 C37 -177.1(4) . . . . ?
C38 C43 C44 C37 1.4(4) . . . . ?
C42 C43 C44 C45 66.3(5) . . . . ?
C38 C43 C44 C45 -115.2(4) . . . . ?
C46 C45 C44 C51 173.9(4) . . . . ?
C50 C45 C44 C51 -7.9(5) . . . . ?
C46 C45 C44 C37 -63.5(5) . . . . ?
C50 C45 C44 C37 114.7(4) . . . . ?
C46 C45 C44 C43 47.5(5) . . . . ?
C50 C45 C44 C43 -134.2(4) . . . . ?
C67 C68 C63 C64 -1.5(6) . . . . ?
C75 C68 C63 C64 178.1(4) . . . . ?
C109 C108 C107 C112 -0.6(7) . . . . ?
C109 C108 C107 C106 176.0(4) . . . . ?
C111 C112 C107 C108 0.9(6) . . . . ?
N4 C112 C107 C108 -177.6(4) . . . . ?
C111 C112 C107 C106 -175.5(4) . . . . ?
N4 C112 C107 C106 5.9(6) . . . . ?
C123 C106 C107 C108 164.9(4) . . . . ?
C98 C106 C107 C108 37.5(5) . . . . ?
C105 C106 C107 C108 -72.6(5) . . . . ?
C123 C106 C107 C112 -18.8(5) . . . . ?
C98 C106 C107 C112 -146.1(4) . . . . ?
C105 C106 C107 C112 103.8(4) . . . . ?
C79 C80 C81 C76 0.7(7) . . . . ?
C79 C80 C81 N3 -179.2(4) . . . . ?
C77 C76 C81 C80 0.1(6) . . . . ?
C75 C76 C81 C80 178.5(4) . . . . ?
C77 C76 C81 N3 -180.0(4) . . . . ?
C75 C76 C81 N3 -1.6(6) . . . . ?
C87 N3 C81 C80 179.0(4) . . . . ?
C93 N3 C81 C80 1.5(7) . . . . ?
C87 N3 C81 C76 -0.9(5) . . . . ?
C93 N3 C81 C76 -178.4(4) . . . . ?
C81 C76 C77 C78 -0.3(7) . . . . ?
C75 C76 C77 C78 -178.8(4) . . . . ?
C104 C105 C100 C101 1.9(6) . . . . ?
C106 C105 C100 C101 -177.0(4) . . . . ?
C104 C105 C100 C99 -177.3(4) . . . . ?
C106 C105 C100 C99 3.9(4) . . . . ?
C94 C99 C100 C105 178.2(5) . . . . ?
C98 C99 C100 C105 -2.0(4) . . . . ?
C94 C99 C100 C101 -0.8(8) . . . . ?
C98 C99 C100 C101 179.0(4) . . . . ?
C76 C77 C78 C79 -0.3(8) . . . . ?
C5 C6 C1 C2 -0.9(6) . . . . ?
C13 C6 C1 C2 176.4(4) . . . . ?
C22 C23 C24 C25 -0.9(7) . . . . ?
C22 C23 C24 C31 -178.5(5) . . . . ?
C20 C25 C24 C23 1.6(6) . . . . ?
N1 C25 C24 C23 -177.8(4) . . . . ?
C20 C25 C24 C31 179.8(4) . . . . ?
N1 C25 C24 C31 0.5(5) . . . . ?
C30 C31 C24 C23 -2.5(9) . . . . ?
C26 C31 C24 C23 176.9(5) . . . . ?
C30 C31 C24 C25 179.7(5) . . . . ?
C26 C31 C24 C25 -0.9(5) . . . . ?
C16 C15 C14 C19 -1.3(7) . . . . ?
C16 C15 C14 C13 179.2(5) . . . . ?
C18 C19 C14 C15 2.2(6) . . . . ?
N1 C19 C14 C15 178.2(4) . . . . ?
C18 C19 C14 C13 -178.4(4) . . . . ?
N1 C19 C14 C13 -2.3(6) . . . . ?
C20 C13 C14 C15 -165.9(4) . . . . ?
C6 C13 C14 C15 -40.2(5) . . . . ?
C12 C13 C14 C15 71.0(5) . . . . ?
C20 C13 C14 C19 14.7(5) . . . . ?
C6 C13 C14 C19 140.3(4) . . . . ?
C12 C13 C14 C19 -108.4(4) . . . . ?
N4 C124 C123 C122 -179.9(4) . . . . ?
C119 C124 C123 C122 0.1(6) . . . . ?
N4 C124 C123 C106 -4.5(6) . . . . ?
C119 C124 C123 C106 175.6(4) . . . . ?
C121 C122 C123 C124 -0.6(6) . . . . ?
C121 C122 C123 C106 -175.7(4) . . . . ?
C98 C106 C123 C124 144.1(4) . . . . ?
C105 C106 C123 C124 -103.9(4) . . . . ?
C107 C106 C123 C124 17.4(5) . . . . ?
C98 C106 C123 C122 -40.9(5) . . . . ?
C105 C106 C123 C122 71.1(5) . . . . ?
C107 C106 C123 C122 -167.6(4) . . . . ?
C52 C53 C54 C55 -0.3(7) . . . . ?
C56 C55 C54 C53 1.2(6) . . . . ?
C57 C55 C54 C53 -179.7(5) . . . . ?
C30 C31 C26 C27 2.9(7) . . . . ?
C24 C31 C26 C27 -176.6(4) . . . . ?
C30 C31 C26 N1 -179.6(4) . . . . ?
C24 C31 C26 N1 0.9(5) . . . . ?
C25 N1 C26 C27 176.6(5) . . . . ?
C19 N1 C26 C27 -17.3(8) . . . . ?
C25 N1 C26 C31 -0.6(5) . . . . ?
C19 N1 C26 C31 165.5(4) . . . . ?
C56 C51 C52 C53 0.9(6) . . . . ?
C44 C51 C52 C53 -177.9(4) . . . . ?
C54 C53 C52 C51 -0.8(7) . . . . ?
C22 C21 C20 C25 -1.1(7) . . . . ?
C22 C21 C20 C13 175.8(4) . . . . ?
N1 C25 C20 C21 178.7(4) . . . . ?
C24 C25 C20 C21 -0.6(6) . . . . ?
N1 C25 C20 C13 1.7(6) . . . . ?
C24 C25 C20 C13 -177.6(4) . . . . ?
C6 C13 C20 C21 44.5(5) . . . . ?
C12 C13 C20 C21 -67.6(5) . . . . ?
C14 C13 C20 C21 169.3(4) . . . . ?
C6 C13 C20 C25 -138.7(4) . . . . ?
C12 C13 C20 C25 109.1(4) . . . . ?
C14 C13 C20 C25 -14.0(5) . . . . ?
C46 C47 C48 C49 0.1(8) . . . . ?
C50 C49 C48 C47 -0.9(8) . . . . ?
C87 C86 C85 C84 -0.1(7) . . . . ?
C88 C86 C85 C84 -179.4(5) . . . . ?
C87 C82 C83 C84 -0.5(6) . . . . ?
C75 C82 C83 C84 -179.0(4) . . . . ?
C119 C120 C121 C122 -0.8(7) . . . . ?
C123 C122 C121 C120 1.0(7) . . . . ?
C38 C43 C42 C41 0.2(6) . . . . ?
C44 C43 C42 C41 178.6(4) . . . . ?
C89 C88 C93 C92 0.6(6) . . . . ?
C86 C88 C93 C92 -179.3(4) . . . . ?
C89 C88 C93 N3 -179.6(4) . . . . ?
C86 C88 C93 N3 0.5(5) . . . . ?
C87 N3 C93 C92 178.9(5) . . . . ?
C81 N3 C93 C92 -3.3(8) . . . . ?
C87 N3 C93 C88 -0.9(4) . . . . ?
C81 N3 C93 C88 176.9(4) . . . . ?
C86 C85 C84 C83 -0.5(7) . . . . ?
C82 C83 C84 C85 0.8(8) . . . . ?
C100 C105 C104 C103 -1.1(6) . . . . ?
C106 C105 C104 C103 177.5(4) . . . . ?
C31 C26 C27 C28 -3.6(7) . . . . ?
N1 C26 C27 C28 179.5(5) . . . . ?
C99 C98 C97 C96 0.4(6) . . . . ?
C106 C98 C97 C96 -178.5(4) . . . . ?
C7 C8 C9 C10 1.0(7) . . . . ?
C11 C10 C9 C8 -0.9(8) . . . . ?
C109 C110 C111 C112 0.0(8) . . . . ?
C107 C112 C111 C110 -0.6(7) . . . . ?
N4 C112 C111 C110 177.8(4) . . . . ?
C16 C17 C18 C19 0.5(8) . . . . ?
C14 C19 C18 C17 -1.9(7) . . . . ?
N1 C19 C18 C17 -177.8(4) . . . . ?
C58 C57 C62 C61 -1.8(7) . . . . ?
C55 C57 C62 C61 -179.3(4) . . . . ?
C58 C57 C62 N2 177.8(4) . . . . ?
C55 C57 C62 N2 0.3(5) . . . . ?
C56 N2 C62 C61 179.2(5) . . . . ?
C50 N2 C62 C61 6.4(8) . . . . ?
C56 N2 C62 C57 -0.3(5) . . . . ?
C50 N2 C62 C57 -173.1(4) . . . . ?
C81 C80 C79 C78 -1.4(8) . . . . ?
C77 C78 C79 C80 1.1(8) . . . . ?
C118 C113 C114 C115 1.6(7) . . . . ?
N4 C113 C114 C115 178.5(5) . . . . ?
C52 C51 C56 N2 179.5(4) . . . . ?
C44 C51 C56 N2 -1.6(6) . . . . ?
C52 C51 C56 C55 0.1(6) . . . . ?
C44 C51 C56 C55 179.0(3) . . . . ?
C50 N2 C56 C51 -5.4(6) . . . . ?
C62 N2 C56 C51 -179.3(4) . . . . ?
C50 N2 C56 C55 174.1(3) . . . . ?
C62 N2 C56 C55 0.2(4) . . . . ?
C54 C55 C56 C51 -1.2(6) . . . . ?
C57 C55 C56 C51 179.5(4) . . . . ?
C54 C55 C56 N2 179.3(4) . . . . ?
C57 C55 C56 N2 0.0(4) . . . . ?
C6 C1 C2 C3 1.7(7) . . . . ?
C43 C42 C41 C40 -1.0(7) . . . . ?
C111 C110 C109 C108 0.3(8) . . . . ?
C107 C108 C109 C110 0.0(8) . . . . ?
C69 C74 C73 C72 2.1(7) . . . . ?
C75 C74 C73 C72 -173.6(5) . . . . ?
C24 C23 C22 C21 -0.6(8) . . . . ?
C20 C21 C22 C23 1.7(8) . . . . ?
C113 C114 C115 C116 -1.2(9) . . . . ?
C6 C5 C4 C3 -0.1(6) . . . . ?
C7 C5 C4 C3 -178.1(4) . . . . ?
C5 C4 C3 C2 0.9(7) . . . . ?
C1 C2 C3 C4 -1.7(7) . . . . ?
C37 C36 C35 C34 -1.6(6) . . . . ?
C38 C36 C35 C34 178.0(5) . . . . ?
C57 C62 C61 C60 2.0(7) . . . . ?
N2 C62 C61 C60 -177.5(5) . . . . ?
C105 C100 C101 C102 -1.2(6) . . . . ?
C99 C100 C101 C102 177.7(5) . . . . ?
C48 C47 C46 C45 0.0(8) . . . . ?
C50 C45 C46 C47 0.5(7) . . . . ?
C44 C45 C46 C47 178.9(4) . . . . ?
C88 C93 C92 C91 -0.9(7) . . . . ?
N3 C93 C92 C91 179.3(5) . . . . ?
C37 C32 C33 C34 -0.8(7) . . . . ?
C43 C38 C39 C40 0.5(7) . . . . ?
C36 C38 C39 C40 -178.4(4) . . . . ?
C93 C92 C91 C90 0.4(9) . . . . ?
C89 C90 C91 C92 0.5(9) . . . . ?
C32 C33 C34 C35 1.7(8) . . . . ?
C36 C35 C34 C33 -0.5(7) . . . . ?
C91 C90 C89 C88 -0.7(8) . . . . ?
C93 C88 C89 C90 0.2(7) . . . . ?
C86 C88 C89 C90 -180.0(5) . . . . ?
C62 C57 C58 C59 -0.1(7) . . . . ?
C55 C57 C58 C59 176.7(5) . . . . ?
C14 C15 C16 C17 0.0(8) . . . . ?
C18 C17 C16 C15 0.5(9) . . . . ?
C68 C63 C64 C65 0.7(7) . . . . ?
C66 C65 C64 C63 0.8(8) . . . . ?
C105 C104 C103 C102 -0.4(7) . . . . ?
C64 C65 C66 C67 -1.4(8) . . . . ?
C68 C67 C66 C65 0.6(7) . . . . ?
C69 C67 C66 C65 -178.4(5) . . . . ?
C113 C118 C117 C116 -0.5(8) . . . . ?
C119 C118 C117 C116 -178.6(5) . . . . ?
C114 C115 C116 C117 0.0(10) . . . . ?
C118 C117 C116 C115 0.9(9) . . . . ?
C26 C31 C30 C29 -0.5(8) . . . . ?
C24 C31 C30 C29 178.9(5) . . . . ?
C26 C27 C28 C29 2.1(9) . . . . ?
C98 C99 C94 C95 -0.5(7) . . . . ?
C100 C99 C94 C95 179.3(5) . . . . ?
C74 C69 C70 C71 -0.4(8) . . . . ?
C67 C69 C70 C71 176.6(5) . . . . ?
C100 C101 C102 C103 -0.3(8) . . . . ?
C104 C103 C102 C101 1.1(8) . . . . ?
C38 C39 C40 C41 -1.4(8) . . . . ?
C42 C41 C40 C39 1.7(8) . . . . ?
C62 C61 C60 C59 -0.3(9) . . . . ?
C98 C97 C96 C95 -0.6(8) . . . . ?
C61 C60 C59 C58 -1.6(10) . . . . ?
C57 C58 C59 C60 1.7(9) . . . . ?
C31 C30 C29 C28 -1.1(9) . . . . ?
C27 C28 C29 C30 0.3(10) . . . . ?
C69 C70 C71 C72 0.8(9) . . . . ?
C99 C94 C95 C96 0.3(9) . . . . ?
C97 C96 C95 C94 0.3(9) . . . . ?
C74 C73 C72 C71 -1.8(8) . . . . ?
C70 C71 C72 C73 0.3(10) . . . . ?
