#------------------------------------------------------------------------------
#$Date: 2020-06-09 00:27:52 +0300 (Tue, 09 Jun 2020) $
#$Revision: 252994 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/77/4517742.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_4517742
loop_
_publ_author_name
'Li, Jingyao'
'Di Lorenzo, Vincenzo'
'Patil, Pravin'
'Ruiz Moreno, Angel J.'
'Kurpiewska, Katarzyna'
'Kalinowska-Tłuścik, Justyna'
'Velasco-Velázquez, Marco A'
'Dömling, Alexander'
_publ_section_title
;
 Scaffolding-induced property modulation of chemical space.
;
_journal_name_full               'ACS combinatorial science'
_journal_paper_doi               10.1021/acscombsci.0c00072
_journal_year                    2020
_chemical_formula_sum            'C24 H21 N5 O2'
_chemical_formula_weight         411.46
_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
_audit_creation_method           SHELXL-2014/6
_cell_angle_alpha                100.604(3)
_cell_angle_beta                 97.291(2)
_cell_angle_gamma                98.132(2)
_cell_formula_units_Z            6
_cell_length_a                   6.37500(10)
_cell_length_b                   20.0436(7)
_cell_length_c                   24.6570(9)
_cell_measurement_temperature    130(2)
_cell_volume                     3027.57(17)
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_diffrn_ambient_temperature      130(2)
_diffrn_measured_fraction_theta_full 0.916
_diffrn_measured_fraction_theta_max 0.901
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0443
_diffrn_reflns_av_unetI/netI     0.0654
_diffrn_reflns_Laue_measured_fraction_full 0.916
_diffrn_reflns_Laue_measured_fraction_max 0.901
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            18056
_diffrn_reflns_point_group_measured_fraction_full 0.916
_diffrn_reflns_point_group_measured_fraction_max 0.901
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.960
_diffrn_reflns_theta_min         3.212
_exptl_absorpt_coefficient_mu    0.722
_exptl_crystal_density_diffrn    1.354
_exptl_crystal_F_000             1296
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.393
_refine_diff_density_min         -0.450
_refine_diff_density_rms         0.079
_refine_ls_extinction_coef       0.0011(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     839
_refine_ls_number_reflns         10872
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.0860
_refine_ls_R_factor_gt           0.0667
_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)+(0.1385P)²+0.9618P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1974
_refine_ls_wR_factor_ref         0.2440
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8270
_reflns_number_total             10872
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            co0c00072_si_007.cif
_cod_data_source_block           shelx
_cod_original_cell_volume        3027.57(16)
_cod_database_code               4517742
_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   0.812
_shelx_estimated_absorpt_t_max   0.979
_shelxl_version_number           2014/6
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
O39 O 0.7983(3) 0.42034(9) 0.99602(9) 0.0258(4) Uani 1 1 d . . . . .
O8 O 0.7566(3) 0.12892(10) 0.78762(9) 0.0305(5) Uani 1 1 d . . . . .
O9 O 0.6344(3) 0.06079(10) 0.84141(9) 0.0264(4) Uani 1 1 d . . . . .
N1 N 0.1960(3) -0.06034(11) 0.71327(10) 0.0218(5) Uani 1 1 d . . . . .
N31 N 0.2302(3) 0.23564(10) 0.92193(10) 0.0206(5) Uani 1 1 d . . . . .
N7 N 0.3960(3) 0.09192(10) 0.77401(10) 0.0230(5) Uani 1 1 d . . . . .
N32 N 0.3128(3) 0.18880(11) 0.88818(11) 0.0259(5) Uani 1 1 d . . . . .
O69 O 0.1852(3) 0.45474(12) 0.53895(10) 0.0381(5) Uani 1 1 d . . . . .
N34 N 0.5668(3) 0.27532(11) 0.92736(11) 0.0275(5) Uani 1 1 d . . . . .
N37 N 0.4400(3) 0.41451(10) 0.95985(10) 0.0219(5) Uani 1 1 d . . . . .
N2 N 0.0431(4) -0.10438(12) 0.67537(11) 0.0288(5) Uani 1 1 d . . . . .
O38 O 0.7126(3) 0.47704(10) 0.92950(10) 0.0333(5) Uani 1 1 d . . . . .
N67 N 0.5466(4) 0.47213(12) 0.57792(12) 0.0302(5) Uani 1 1 d . . . . .
C8 C 0.6002(4) 0.09670(12) 0.79956(12) 0.0239(5) Uani 1 1 d . . . . .
N61 N 0.6177(3) 0.32171(11) 0.63184(10) 0.0236(5) Uani 1 1 d . . . . .
N33 N 0.5136(4) 0.21273(12) 0.89182(11) 0.0284(5) Uani 1 1 d . . . . .
O68 O 0.3256(4) 0.55034(13) 0.59914(12) 0.0476(6) Uani 1 1 d . . . . .
N4 N -0.1011(4) -0.02069(12) 0.71790(11) 0.0299(5) Uani 1 1 d . . . . .
C10 C 0.4662(4) 0.03047(12) 0.86350(12) 0.0242(6) Uani 1 1 d . . . . .
C35 C 0.3884(4) 0.28848(12) 0.94510(12) 0.0216(5) Uani 1 1 d . . . . .
C65 C 0.5014(4) 0.35992(13) 0.60503(12) 0.0244(5) Uani 1 1 d . . . . .
C38 C 0.6477(4) 0.43908(12) 0.95914(12) 0.0241(5) Uani 1 1 d . . . . .
C45 C 0.5259(4) 0.36311(12) 1.03868(12) 0.0230(5) Uani 1 1 d . . . . .
N62 N 0.5012(4) 0.29617(13) 0.66751(12) 0.0325(6) Uani 1 1 d . . . . .
C53 C 0.0019(4) 0.22153(13) 0.92626(12) 0.0248(6) Uani 1 1 d . . . . .
H53A H -0.0841 0.2108 0.8884 0.030 Uiso 1 1 calc R U . . .
H53B H -0.0399 0.2630 0.9479 0.030 Uiso 1 1 calc R U . . .
C14 C 0.0925(4) -0.00867(13) 0.86189(13) 0.0270(6) Uani 1 1 d . . . . .
H14 H -0.0531 -0.0125 0.8456 0.032 Uiso 1 1 calc R U . . .
C5 C 0.1039(4) -0.00926(13) 0.73845(12) 0.0222(5) Uani 1 1 d . . . . .
C11 C 0.5186(4) 0.00331(13) 0.91036(13) 0.0273(6) Uani 1 1 d . . . . .
H11 H 0.6642 0.0077 0.9269 0.033 Uiso 1 1 calc R U . . .
C56 C 0.2435(4) 0.15757(13) 1.03404(14) 0.0299(6) Uani 1 1 d . . . . .
H56 H 0.3213 0.1359 1.0075 0.036 Uiso 1 1 calc R U . . .
C40 C 0.7351(4) 0.39497(12) 1.04111(12) 0.0243(6) Uani 1 1 d . . . . .
N64 N 0.3147(4) 0.35848(15) 0.62269(12) 0.0350(6) Uani 1 1 d . . . . .
C17 C 0.3384(4) 0.09233(13) 0.67248(13) 0.0267(6) Uani 1 1 d . . . . .
C55 C 0.0466(4) 0.17554(13) 1.01592(12) 0.0252(6) Uani 1 1 d . . . . .
C15 C 0.2541(4) 0.02425(12) 0.83883(12) 0.0227(5) Uani 1 1 d . . . . .
C51 C 0.2426(5) 0.30622(15) 0.78601(13) 0.0323(6) Uani 1 1 d . . . . .
H51 H 0.3364 0.2907 0.7613 0.039 Uiso 1 1 calc R U . . .
C41 C 0.8883(5) 0.40457(13) 1.08851(14) 0.0300(6) Uani 1 1 d . . . . .
H41 H 1.0316 0.4261 1.0892 0.036 Uiso 1 1 calc R U . . .
N63 N 0.3209(4) 0.31844(16) 0.66204(13) 0.0383(6) Uani 1 1 d . . . . .
C13 C 0.1424(5) -0.03603(14) 0.90867(14) 0.0320(6) Uani 1 1 d . . . . .
H13 H 0.0310 -0.0586 0.9243 0.038 Uiso 1 1 calc R U . . .
C36 C 0.3774(4) 0.35506(12) 0.98487(12) 0.0211(5) Uani 1 1 d . . . . .
H36 H 0.2272 0.3545 0.9928 0.025 Uiso 1 1 calc R U . . .
C52 C 0.3216(5) 0.35795(14) 0.83277(13) 0.0291(6) Uani 1 1 d . . . . .
H52 H 0.4686 0.3785 0.8395 0.035 Uiso 1 1 calc R U . . .
C6 C 0.2059(4) 0.05067(12) 0.78608(12) 0.0236(6) Uani 1 1 d . . . . .
H6 H 0.0972 0.0815 0.7922 0.028 Uiso 1 1 calc R U . . .
N3 N -0.1331(4) -0.08024(13) 0.67840(12) 0.0335(6) Uani 1 1 d . . . . .
C18 C 0.5130(5) 0.06505(14) 0.65443(13) 0.0290(6) Uani 1 1 d . . . . .
H18 H 0.6465 0.0745 0.6788 0.035 Uiso 1 1 calc R U . . .
C47 C 0.1859(4) 0.37987(12) 0.87004(12) 0.0235(5) Uani 1 1 d . . . . .
C24 C 0.4596(5) -0.11729(14) 0.76416(13) 0.0297(6) Uani 1 1 d . . . . .
H24A H 0.6165 -0.1120 0.7757 0.036 Uiso 1 1 calc R U . . .
H24B H 0.3972 -0.0996 0.7976 0.036 Uiso 1 1 calc R U . . .
C12 C 0.3551(5) -0.03046(14) 0.93269(14) 0.0322(6) Uani 1 1 d . . . . .
H12 H 0.3888 -0.0498 0.9645 0.039 Uiso 1 1 calc R U . . .
C44 C 0.4654(5) 0.34158(14) 1.08582(14) 0.0308(6) Uani 1 1 d . . . . .
H44 H 0.3215 0.3208 1.0853 0.037 Uiso 1 1 calc R U . . .
C23 C 0.4170(4) -0.07315(13) 0.72100(13) 0.0262(6) Uani 1 1 d . . . . .
H23A H 0.5155 -0.0285 0.7328 0.031 Uiso 1 1 calc R U . . .
H23B H 0.4494 -0.0964 0.6847 0.031 Uiso 1 1 calc R U . . .
C50 C 0.0272(5) 0.27720(15) 0.77529(14) 0.0340(7) Uani 1 1 d . . . . .
H50 H -0.0269 0.2422 0.7430 0.041 Uiso 1 1 calc R U . . .
C59 C 0.0209(5) 0.22170(15) 1.11209(14) 0.0350(7) Uani 1 1 d . . . . .
H59 H -0.0556 0.2440 1.1387 0.042 Uiso 1 1 calc R U . . .
C54 C -0.0464(4) 0.16063(13) 0.95513(13) 0.0265(6) Uani 1 1 d . . . . .
H54A H -0.2039 0.1470 0.9512 0.032 Uiso 1 1 calc R U . . .
H54B H 0.0108 0.1210 0.9357 0.032 Uiso 1 1 calc R U . . .
C49 C -0.1094(5) 0.29918(14) 0.81164(14) 0.0331(7) Uani 1 1 d . . . . .
H49 H -0.2572 0.2794 0.8042 0.040 Uiso 1 1 calc R U . . .
C16 C 0.3567(4) 0.13332(13) 0.73118(14) 0.0284(6) Uani 1 1 d . . . . .
H16A H 0.4756 0.1728 0.7375 0.034 Uiso 1 1 calc R U . . .
H16B H 0.2225 0.1520 0.7353 0.034 Uiso 1 1 calc R U . . .
C43 C 0.6168(5) 0.35065(15) 1.13385(14) 0.0366(7) Uani 1 1 d . . . . .
H43 H 0.5765 0.3355 1.1659 0.044 Uiso 1 1 calc R U . . .
C70 C 0.2135(5) 0.39765(16) 0.50079(14) 0.0330(6) Uani 1 1 d . . . . .
C68 C 0.3564(5) 0.49549(16) 0.57438(15) 0.0346(7) Uani 1 1 d . . . . .
C75 C 0.3991(4) 0.36925(14) 0.50766(13) 0.0289(6) Uani 1 1 d . . . . .
C20 C 0.3020(6) 0.01131(17) 0.56524(15) 0.0412(7) Uani 1 1 d . . . . .
H20 H 0.2894 -0.0166 0.5290 0.049 Uiso 1 1 calc R U . . .
C22 C 0.1454(5) 0.07936(16) 0.63498(15) 0.0361(7) Uani 1 1 d . . . . .
H22 H 0.0249 0.0983 0.6458 0.043 Uiso 1 1 calc R U . . .
C26 C 0.4854(5) -0.23634(15) 0.71439(15) 0.0350(7) Uani 1 1 d . . . . .
H26 H 0.6211 -0.2178 0.7065 0.042 Uiso 1 1 calc R U . . .
C57 C 0.3269(5) 0.17119(15) 1.09085(15) 0.0349(7) Uani 1 1 d . . . . .
H57 H 0.4612 0.1588 1.1027 0.042 Uiso 1 1 calc R U . . .
C58 C 0.2153(5) 0.20262(15) 1.13005(14) 0.0352(7) Uani 1 1 d . . . . .
H58 H 0.2708 0.2111 1.1688 0.042 Uiso 1 1 calc R U . . .
C66 C 0.5571(4) 0.39884(14) 0.56049(13) 0.0282(6) Uani 1 1 d . . . . .
H66 H 0.7052 0.3937 0.5531 0.034 Uiso 1 1 calc R U . . .
C60 C -0.0623(5) 0.20850(15) 1.05560(14) 0.0313(6) Uani 1 1 d . . . . .
H60 H -0.1948 0.2221 1.0439 0.038 Uiso 1 1 calc R U . . .
C19 C 0.4950(5) 0.02456(15) 0.60178(14) 0.0352(7) Uani 1 1 d . . . . .
H19 H 0.6148 0.0057 0.5905 0.042 Uiso 1 1 calc R U . . .
C29 C 0.0935(6) -0.29206(18) 0.73738(16) 0.0416(8) Uani 1 1 d . . . . .
H29 H -0.0418 -0.3110 0.7453 0.050 Uiso 1 1 calc R U . . .
C74 C 0.4240(5) 0.31298(16) 0.46811(14) 0.0355(7) Uani 1 1 d . . . . .
H74 H 0.5526 0.2942 0.4715 0.043 Uiso 1 1 calc R U . . .
C46 C 0.2720(4) 0.43459(13) 0.92185(12) 0.0253(6) Uani 1 1 d . . . . .
H46A H 0.3322 0.4774 0.9107 0.030 Uiso 1 1 calc R U . . .
H46B H 0.1521 0.4445 0.9422 0.030 Uiso 1 1 calc R U . . .
C30 C 0.1716(5) -0.22140(16) 0.75543(14) 0.0354(7) Uani 1 1 d . . . . .
H30 H 0.0890 -0.1926 0.7755 0.043 Uiso 1 1 calc R U . . .
C48 C -0.0302(4) 0.35024(14) 0.85903(13) 0.0276(6) Uani 1 1 d . . . . .
H48 H -0.1241 0.3650 0.8840 0.033 Uiso 1 1 calc R U . . .
C25 C 0.3695(5) -0.19324(14) 0.74410(12) 0.0278(6) Uani 1 1 d . . . . .
C42 C 0.8254(5) 0.38169(14) 1.13478(14) 0.0354(7) Uani 1 1 d . . . . .
H42 H 0.9274 0.3875 1.1676 0.042 Uiso 1 1 calc R U . . .
C73 C 0.2604(6) 0.28437(17) 0.42359(15) 0.0421(8) Uani 1 1 d . . . . .
H73 H 0.2763 0.2455 0.3968 0.051 Uiso 1 1 calc R U . . .
C72 C 0.0737(6) 0.31245(19) 0.41810(16) 0.0444(8) Uani 1 1 d . . . . .
H72 H -0.0380 0.2925 0.3877 0.053 Uiso 1 1 calc R U . . .
C71 C 0.0494(5) 0.36965(17) 0.45693(15) 0.0392(7) Uani 1 1 d . . . . .
H71 H -0.0780 0.3890 0.4533 0.047 Uiso 1 1 calc R U . . .
C27 C 0.4069(6) -0.30629(15) 0.69584(15) 0.0400(8) Uani 1 1 d . . . . .
H27 H 0.4868 -0.3350 0.6746 0.048 Uiso 1 1 calc R U . . .
C28 C 0.2119(6) -0.33397(15) 0.70838(16) 0.0429(8) Uani 1 1 d . . . . .
H28 H 0.1599 -0.3820 0.6969 0.052 Uiso 1 1 calc R U . . .
C21 C 0.1302(6) 0.03884(19) 0.58199(17) 0.0457(8) Uani 1 1 d . . . . .
H21 H -0.0015 0.0301 0.5570 0.055 Uiso 1 1 calc R U . . .
C83 C 0.8344(4) 0.30624(13) 0.62968(14) 0.0282(6) Uani 1 1 d . . . . .
H83A H 0.9231 0.3235 0.6670 0.034 Uiso 1 1 calc R U . . .
H83B H 0.9009 0.3303 0.6029 0.034 Uiso 1 1 calc R U . . .
C77 C 0.7582(5) 0.50158(13) 0.67478(15) 0.0332(7) Uani 1 1 d . . . . .
C76 C 0.7317(5) 0.51610(15) 0.61593(15) 0.0346(7) Uani 1 1 d . . . . .
H76A H 0.7155 0.5649 0.6183 0.041 Uiso 1 1 calc R U . . .
H76B H 0.8638 0.5094 0.5999 0.041 Uiso 1 1 calc R U . . .
C81 C 0.9567(6) 0.46081(16) 0.74898(17) 0.0433(8) Uani 1 1 d . . . . .
H81 H 1.0769 0.4419 0.7623 0.052 Uiso 1 1 calc R U . . .
C78 C 0.6070(5) 0.51573(17) 0.70997(17) 0.0410(8) Uani 1 1 d . . . . .
H78 H 0.4870 0.5350 0.6971 0.049 Uiso 1 1 calc R U . . .
C82 C 0.9350(5) 0.47450(14) 0.69478(15) 0.0364(7) Uani 1 1 d . . . . .
H82 H 1.0408 0.4653 0.6718 0.044 Uiso 1 1 calc R U . . .
C79 C 0.6299(6) 0.50197(18) 0.76345(16) 0.0441(8) Uani 1 1 d . . . . .
H79 H 0.5251 0.5114 0.7867 0.053 Uiso 1 1 calc R U . . .
C85 C 0.7241(5) 0.19909(13) 0.55267(14) 0.0297(6) Uani 1 1 d . . . . .
C84 C 0.8307(5) 0.22869(14) 0.61186(14) 0.0314(6) Uani 1 1 d . . . . .
H84A H 0.9801 0.2197 0.6161 0.038 Uiso 1 1 calc R U . . .
H84B H 0.7544 0.2047 0.6372 0.038 Uiso 1 1 calc R U . . .
C80 C 0.8056(6) 0.47453(16) 0.78293(16) 0.0421(8) Uani 1 1 d . . . . .
H80 H 0.8217 0.4652 0.8195 0.051 Uiso 1 1 calc R U . . .
C87 C 0.4066(5) 0.14552(15) 0.48613(15) 0.0367(7) Uani 1 1 d . . . . .
H87 H 0.2582 0.1265 0.4786 0.044 Uiso 1 1 calc R U . . .
C88 C 0.5235(6) 0.14685(15) 0.44231(15) 0.0395(7) Uani 1 1 d . . . . .
H88 H 0.4545 0.1293 0.4049 0.047 Uiso 1 1 calc R U . . .
C86 C 0.5053(5) 0.17174(14) 0.54061(15) 0.0341(7) Uani 1 1 d . . . . .
H86 H 0.4235 0.1712 0.5702 0.041 Uiso 1 1 calc R U . . .
C90 C 0.8393(5) 0.20007(15) 0.50807(16) 0.0377(7) Uani 1 1 d . . . . .
H90 H 0.9877 0.2191 0.5155 0.045 Uiso 1 1 calc R U . . .
C89 C 0.7411(6) 0.17380(16) 0.45330(16) 0.0416(8) Uani 1 1 d . . . . .
H89 H 0.8221 0.1742 0.4235 0.050 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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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
C38 O39 C40 119.4(2) . . ?
C8 O9 C10 121.4(2) . . ?
C5 N1 N2 108.0(2) . . ?
C5 N1 C23 131.4(2) . . ?
N2 N1 C23 120.6(2) . . ?
C35 N31 N32 107.9(2) . . ?
C35 N31 C53 133.4(2) . . ?
N32 N31 C53 118.7(2) . . ?
C8 N7 C6 125.9(2) . . ?
C8 N7 C16 118.2(2) . . ?
C6 N7 C16 115.9(2) . . ?
N33 N32 N31 106.8(2) . . ?
C68 O69 C70 120.6(2) . . ?
C35 N34 N33 105.6(2) . . ?
C38 N37 C36 121.6(2) . . ?
C38 N37 C46 118.8(2) . . ?
C36 N37 C46 117.4(2) . . ?
N3 N2 N1 106.5(2) . . ?
C68 N67 C66 121.5(2) . . ?
C68 N67 C76 117.9(3) . . ?
C66 N67 C76 117.7(2) . . ?
O8 C8 N7 125.1(3) . . ?
O8 C8 O9 117.0(2) . . ?
N7 C8 O9 117.9(2) . . ?
C65 N61 N62 108.2(2) . . ?
C65 N61 C83 132.6(2) . . ?
N62 N61 C83 119.2(2) . . ?
N32 N33 N34 110.7(2) . . ?
C5 N4 N3 105.5(2) . . ?
O9 C10 C11 116.9(2) . . ?
O9 C10 C15 122.0(3) . . ?
C11 C10 C15 121.1(3) . . ?
N34 C35 N31 109.0(2) . . ?
N34 C35 C36 122.4(2) . . ?
N31 C35 C36 128.6(2) . . ?
N64 C65 N61 109.0(3) . . ?
N64 C65 C66 121.7(3) . . ?
N61 C65 C66 129.3(2) . . ?
O38 C38 N37 125.7(3) . . ?
O38 C38 O39 117.5(2) . . ?
N37 C38 O39 116.8(2) . . ?
C40 C45 C44 118.9(3) . . ?
C40 C45 C36 117.0(3) . . ?
C44 C45 C36 124.1(2) . . ?
N63 N62 N61 106.8(2) . . ?
N31 C53 C54 110.9(2) . . ?
N31 C53 H53A 109.5 . . ?
C54 C53 H53A 109.5 . . ?
N31 C53 H53B 109.5 . . ?
C54 C53 H53B 109.5 . . ?
H53A C53 H53B 108.1 . . ?
C15 C14 C13 120.2(3) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
N4 C5 N1 109.0(2) . . ?
N4 C5 C6 122.7(2) . . ?
N1 C5 C6 128.1(2) . . ?
C10 C11 C12 119.0(3) . . ?
C10 C11 H11 120.5 . . ?
C12 C11 H11 120.5 . . ?
C57 C56 C55 120.6(3) . . ?
C57 C56 H56 119.7 . . ?
C55 C56 H56 119.7 . . ?
C45 C40 O39 120.5(3) . . ?
C45 C40 C41 122.3(3) . . ?
O39 C40 C41 117.2(2) . . ?
C65 N64 N63 105.3(2) . . ?
C18 C17 C22 118.2(3) . . ?
C18 C17 C16 120.5(3) . . ?
C22 C17 C16 121.3(3) . . ?
C60 C55 C56 118.6(3) . . ?
C60 C55 C54 120.2(2) . . ?
C56 C55 C54 121.3(3) . . ?
C14 C15 C10 119.4(3) . . ?
C14 C15 C6 121.4(2) . . ?
C10 C15 C6 119.2(2) . . ?
C50 C51 C52 120.1(3) . . ?
C50 C51 H51 119.9 . . ?
C52 C51 H51 119.9 . . ?
C42 C41 C40 117.9(3) . . ?
C42 C41 H41 121.0 . . ?
C40 C41 H41 121.0 . . ?
N62 N63 N64 110.7(2) . . ?
C14 C13 C12 120.1(3) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
N37 C36 C45 108.1(2) . . ?
N37 C36 C35 110.3(2) . . ?
C45 C36 C35 110.9(2) . . ?
N37 C36 H36 109.2 . . ?
C45 C36 H36 109.2 . . ?
C35 C36 H36 109.2 . . ?
C51 C52 C47 120.2(3) . . ?
C51 C52 H52 119.9 . . ?
C47 C52 H52 119.9 . . ?
N7 C6 C15 111.7(2) . . ?
N7 C6 C5 113.3(2) . . ?
C15 C6 C5 109.4(2) . . ?
N7 C6 H6 107.4 . . ?
C15 C6 H6 107.4 . . ?
C5 C6 H6 107.4 . . ?
N2 N3 N4 111.0(2) . . ?
C19 C18 C17 121.0(3) . . ?
C19 C18 H18 119.5 . . ?
C17 C18 H18 119.5 . . ?
C48 C47 C52 119.2(3) . . ?
C48 C47 C46 120.3(2) . . ?
C52 C47 C46 120.5(2) . . ?
C25 C24 C23 114.6(2) . . ?
C25 C24 H24A 108.6 . . ?
C23 C24 H24A 108.6 . . ?
C25 C24 H24B 108.6 . . ?
C23 C24 H24B 108.6 . . ?
H24A C24 H24B 107.6 . . ?
C13 C12 C11 120.2(3) . . ?
C13 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C45 C44 C43 119.8(3) . . ?
C45 C44 H44 120.1 . . ?
C43 C44 H44 120.1 . . ?
N1 C23 C24 113.3(2) . . ?
N1 C23 H23A 108.9 . . ?
C24 C23 H23A 108.9 . . ?
N1 C23 H23B 108.9 . . ?
C24 C23 H23B 108.9 . . ?
H23A C23 H23B 107.7 . . ?
C49 C50 C51 120.1(3) . . ?
C49 C50 H50 120.0 . . ?
C51 C50 H50 120.0 . . ?
C60 C59 C58 120.6(3) . . ?
C60 C59 H59 119.7 . . ?
C58 C59 H59 119.7 . . ?
C55 C54 C53 114.0(2) . . ?
C55 C54 H54A 108.7 . . ?
C53 C54 H54A 108.7 . . ?
C55 C54 H54B 108.7 . . ?
C53 C54 H54B 108.7 . . ?
H54A C54 H54B 107.6 . . ?
C50 C49 C48 120.0(3) . . ?
C50 C49 H49 120.0 . . ?
C48 C49 H49 120.0 . . ?
N7 C16 C17 112.7(2) . . ?
N7 C16 H16A 109.0 . . ?
C17 C16 H16A 109.0 . . ?
N7 C16 H16B 109.0 . . ?
C17 C16 H16B 109.0 . . ?
H16A C16 H16B 107.8 . . ?
C42 C43 C44 120.1(3) . . ?
C42 C43 H43 120.0 . . ?
C44 C43 H43 120.0 . . ?
C71 C70 C75 121.6(3) . . ?
C71 C70 O69 117.7(3) . . ?
C75 C70 O69 120.7(3) . . ?
O68 C68 N67 125.6(3) . . ?
O68 C68 O69 116.6(3) . . ?
N67 C68 O69 117.8(3) . . ?
C70 C75 C74 119.2(3) . . ?
C70 C75 C66 117.2(3) . . ?
C74 C75 C66 123.5(3) . . ?
C21 C20 C19 119.4(3) . . ?
C21 C20 H20 120.3 . . ?
C19 C20 H20 120.3 . . ?
C21 C22 C17 120.1(3) . . ?
C21 C22 H22 120.0 . . ?
C17 C22 H22 120.0 . . ?
C25 C26 C27 121.2(3) . . ?
C25 C26 H26 119.4 . . ?
C27 C26 H26 119.4 . . ?
C58 C57 C56 120.4(3) . . ?
C58 C57 H57 119.8 . . ?
C56 C57 H57 119.8 . . ?
C57 C58 C59 119.2(3) . . ?
C57 C58 H58 120.4 . . ?
C59 C58 H58 120.4 . . ?
N67 C66 C65 110.9(2) . . ?
N67 C66 C75 108.9(2) . . ?
C65 C66 C75 108.9(2) . . ?
N67 C66 H66 109.4 . . ?
C65 C66 H66 109.4 . . ?
C75 C66 H66 109.4 . . ?
C59 C60 C55 120.6(3) . . ?
C59 C60 H60 119.7 . . ?
C55 C60 H60 119.7 . . ?
C18 C19 C20 120.3(3) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 H19 119.9 . . ?
C28 C29 C30 120.2(3) . . ?
C28 C29 H29 119.9 . . ?
C30 C29 H29 119.9 . . ?
C73 C74 C75 119.8(3) . . ?
C73 C74 H74 120.1 . . ?
C75 C74 H74 120.1 . . ?
N37 C46 C47 113.1(2) . . ?
N37 C46 H46A 109.0 . . ?
C47 C46 H46A 109.0 . . ?
N37 C46 H46B 109.0 . . ?
C47 C46 H46B 109.0 . . ?
H46A C46 H46B 107.8 . . ?
C25 C30 C29 120.3(3) . . ?
C25 C30 H30 119.8 . . ?
C29 C30 H30 119.8 . . ?
C49 C48 C47 120.4(3) . . ?
C49 C48 H48 119.8 . . ?
C47 C48 H48 119.8 . . ?
C26 C25 C30 118.5(3) . . ?
C26 C25 C24 120.1(3) . . ?
C30 C25 C24 121.3(3) . . ?
C43 C42 C41 121.1(3) . . ?
C43 C42 H42 119.5 . . ?
C41 C42 H42 119.5 . . ?
C72 C73 C74 120.2(3) . . ?
C72 C73 H73 119.9 . . ?
C74 C73 H73 119.9 . . ?
C73 C72 C71 120.4(3) . . ?
C73 C72 H72 119.8 . . ?
C71 C72 H72 119.8 . . ?
C70 C71 C72 118.8(3) . . ?
C70 C71 H71 120.6 . . ?
C72 C71 H71 120.6 . . ?
C28 C27 C26 119.7(3) . . ?
C28 C27 H27 120.2 . . ?
C26 C27 H27 120.2 . . ?
C29 C28 C27 120.0(3) . . ?
C29 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
C20 C21 C22 121.1(3) . . ?
C20 C21 H21 119.5 . . ?
C22 C21 H21 119.5 . . ?
N61 C83 C84 111.2(2) . . ?
N61 C83 H83A 109.4 . . ?
C84 C83 H83A 109.4 . . ?
N61 C83 H83B 109.4 . . ?
C84 C83 H83B 109.4 . . ?
H83A C83 H83B 108.0 . . ?
C82 C77 C78 118.6(3) . . ?
C82 C77 C76 120.5(3) . . ?
C78 C77 C76 120.9(3) . . ?
N67 C76 C77 113.8(2) . . ?
N67 C76 H76A 108.8 . . ?
C77 C76 H76A 108.8 . . ?
N67 C76 H76B 108.8 . . ?
C77 C76 H76B 108.8 . . ?
H76A C76 H76B 107.7 . . ?
C80 C81 C82 120.7(3) . . ?
C80 C81 H81 119.6 . . ?
C82 C81 H81 119.6 . . ?
C79 C78 C77 121.0(3) . . ?
C79 C78 H78 119.5 . . ?
C77 C78 H78 119.5 . . ?
C77 C82 C81 119.9(3) . . ?
C77 C82 H82 120.0 . . ?
C81 C82 H82 120.0 . . ?
C80 C79 C78 120.0(3) . . ?
C80 C79 H79 120.0 . . ?
C78 C79 H79 120.0 . . ?
C86 C85 C90 118.2(3) . . ?
C86 C85 C84 120.7(3) . . ?
C90 C85 C84 121.0(3) . . ?
C85 C84 C83 113.6(3) . . ?
C85 C84 H84A 108.9 . . ?
C83 C84 H84A 108.9 . . ?
C85 C84 H84B 108.9 . . ?
C83 C84 H84B 108.9 . . ?
H84A C84 H84B 107.7 . . ?
C81 C80 C79 119.7(4) . . ?
C81 C80 H80 120.1 . . ?
C79 C80 H80 120.1 . . ?
C86 C87 C88 120.3(3) . . ?
C86 C87 H87 119.8 . . ?
C88 C87 H87 119.8 . . ?
C89 C88 C87 119.9(3) . . ?
C89 C88 H88 120.0 . . ?
C87 C88 H88 120.0 . . ?
C87 C86 C85 120.7(3) . . ?
C87 C86 H86 119.6 . . ?
C85 C86 H86 119.6 . . ?
C89 C90 C85 121.3(3) . . ?
C89 C90 H90 119.3 . . ?
C85 C90 H90 119.3 . . ?
C90 C89 C88 119.5(3) . . ?
C90 C89 H89 120.3 . . ?
C88 C89 H89 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
O39 C38 1.377(4) . ?
O39 C40 1.386(3) . ?
O8 C8 1.208(3) . ?
O9 C8 1.375(4) . ?
O9 C10 1.379(3) . ?
N1 C5 1.344(3) . ?
N1 N2 1.350(3) . ?
N1 C23 1.463(3) . ?
N31 C35 1.339(3) . ?
N31 N32 1.347(3) . ?
N31 C53 1.465(3) . ?
N7 C8 1.355(3) . ?
N7 C6 1.462(3) . ?
N7 C16 1.477(4) . ?
N32 N33 1.288(3) . ?
O69 C68 1.365(4) . ?
O69 C70 1.390(4) . ?
N34 C35 1.313(3) . ?
N34 N33 1.362(3) . ?
N37 C38 1.349(3) . ?
N37 C36 1.469(3) . ?
N37 C46 1.481(4) . ?
N2 N3 1.290(3) . ?
O38 C38 1.215(4) . ?
N67 C68 1.358(4) . ?
N67 C66 1.466(3) . ?
N67 C76 1.473(4) . ?
N61 C65 1.340(4) . ?
N61 N62 1.346(3) . ?
N61 C83 1.463(3) . ?
O68 C68 1.210(4) . ?
N4 C5 1.312(3) . ?
N4 N3 1.367(3) . ?
C10 C11 1.388(4) . ?
C10 C15 1.389(4) . ?
C35 C36 1.520(3) . ?
C65 N64 1.317(3) . ?
C65 C66 1.509(4) . ?
C45 C40 1.384(4) . ?
C45 C44 1.392(4) . ?
C45 C36 1.498(4) . ?
N62 N63 1.291(3) . ?
C53 C54 1.536(4) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C14 C15 1.384(4) . ?
C14 C13 1.386(4) . ?
C14 H14 0.9500 . ?
C5 C6 1.520(3) . ?
C11 C12 1.390(4) . ?
C11 H11 0.9500 . ?
C56 C57 1.396(5) . ?
C56 C55 1.396(4) . ?
C56 H56 0.9500 . ?
C40 C41 1.390(4) . ?
N64 N63 1.369(4) . ?
C17 C18 1.394(4) . ?
C17 C22 1.403(4) . ?
C17 C16 1.508(4) . ?
C55 C60 1.393(4) . ?
C55 C54 1.499(4) . ?
C15 C6 1.505(4) . ?
C51 C50 1.386(5) . ?
C51 C52 1.387(4) . ?
C51 H51 0.9500 . ?
C41 C42 1.389(5) . ?
C41 H41 0.9500 . ?
C13 C12 1.389(4) . ?
C13 H13 0.9500 . ?
C36 H36 1.0000 . ?
C52 C47 1.395(4) . ?
C52 H52 0.9500 . ?
C6 H6 1.0000 . ?
C18 C19 1.380(4) . ?
C18 H18 0.9500 . ?
C47 C48 1.392(4) . ?
C47 C46 1.507(4) . ?
C24 C25 1.515(3) . ?
C24 C23 1.527(4) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C12 H12 0.9500 . ?
C44 C43 1.396(5) . ?
C44 H44 0.9500 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C50 C49 1.384(4) . ?
C50 H50 0.9500 . ?
C59 C60 1.389(5) . ?
C59 C58 1.392(5) . ?
C59 H59 0.9500 . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C49 C48 1.390(4) . ?
C49 H49 0.9500 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C43 C42 1.381(4) . ?
C43 H43 0.9500 . ?
C70 C71 1.379(5) . ?
C70 C75 1.388(4) . ?
C75 C74 1.390(4) . ?
C75 C66 1.509(4) . ?
C20 C21 1.370(5) . ?
C20 C19 1.391(5) . ?
C20 H20 0.9500 . ?
C22 C21 1.390(5) . ?
C22 H22 0.9500 . ?
C26 C25 1.383(4) . ?
C26 C27 1.390(4) . ?
C26 H26 0.9500 . ?
C57 C58 1.384(5) . ?
C57 H57 0.9500 . ?
C58 H58 0.9500 . ?
C66 H66 1.0000 . ?
C60 H60 0.9500 . ?
C19 H19 0.9500 . ?
C29 C28 1.372(5) . ?
C29 C30 1.401(5) . ?
C29 H29 0.9500 . ?
C74 C73 1.390(5) . ?
C74 H74 0.9500 . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C30 C25 1.391(4) . ?
C30 H30 0.9500 . ?
C48 H48 0.9500 . ?
C42 H42 0.9500 . ?
C73 C72 1.388(5) . ?
C73 H73 0.9500 . ?
C72 C71 1.393(5) . ?
C72 H72 0.9500 . ?
C71 H71 0.9500 . ?
C27 C28 1.384(5) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C21 H21 0.9500 . ?
C83 C84 1.531(3) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C77 C82 1.392(4) . ?
C77 C78 1.401(5) . ?
C77 C76 1.525(5) . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C81 C80 1.378(6) . ?
C81 C82 1.407(5) . ?
C81 H81 0.9500 . ?
C78 C79 1.390(5) . ?
C78 H78 0.9500 . ?
C82 H82 0.9500 . ?
C79 C80 1.387(5) . ?
C79 H79 0.9500 . ?
C85 C86 1.397(4) . ?
C85 C90 1.399(5) . ?
C85 C84 1.503(4) . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C80 H80 0.9500 . ?
C87 C86 1.381(5) . ?
C87 C88 1.390(5) . ?
C87 H87 0.9500 . ?
C88 C89 1.389(5) . ?
C88 H88 0.9500 . ?
C86 H86 0.9500 . ?
C90 C89 1.387(5) . ?
C90 H90 0.9500 . ?
C89 H89 0.9500 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C35 N31 N32 N33 0.8(3) . . . . ?
C53 N31 N32 N33 -179.7(2) . . . . ?
C5 N1 N2 N3 -0.4(3) . . . . ?
C23 N1 N2 N3 179.4(2) . . . . ?
C6 N7 C8 O8 177.0(2) . . . . ?
C16 N7 C8 O8 -5.1(4) . . . . ?
C6 N7 C8 O9 -1.2(4) . . . . ?
C16 N7 C8 O9 176.7(2) . . . . ?
C10 O9 C8 O8 170.8(2) . . . . ?
C10 O9 C8 N7 -10.9(3) . . . . ?
N31 N32 N33 N34 -0.4(3) . . . . ?
C35 N34 N33 N32 -0.2(3) . . . . ?
C8 O9 C10 C11 -171.8(2) . . . . ?
C8 O9 C10 C15 11.2(3) . . . . ?
N33 N34 C35 N31 0.7(3) . . . . ?
N33 N34 C35 C36 -178.4(3) . . . . ?
N32 N31 C35 N34 -0.9(3) . . . . ?
C53 N31 C35 N34 179.7(3) . . . . ?
N32 N31 C35 C36 178.1(3) . . . . ?
C53 N31 C35 C36 -1.3(5) . . . . ?
N62 N61 C65 N64 -0.5(3) . . . . ?
C83 N61 C65 N64 -178.8(3) . . . . ?
N62 N61 C65 C66 -179.2(3) . . . . ?
C83 N61 C65 C66 2.6(5) . . . . ?
C36 N37 C38 O38 162.9(2) . . . . ?
C46 N37 C38 O38 -0.2(4) . . . . ?
C36 N37 C38 O39 -18.4(3) . . . . ?
C46 N37 C38 O39 178.6(2) . . . . ?
C40 O39 C38 O38 161.1(2) . . . . ?
C40 O39 C38 N37 -17.8(3) . . . . ?
C65 N61 N62 N63 0.1(3) . . . . ?
C83 N61 N62 N63 178.6(2) . . . . ?
C35 N31 C53 C54 -113.3(3) . . . . ?
N32 N31 C53 C54 67.4(3) . . . . ?
N3 N4 C5 N1 -0.8(3) . . . . ?
N3 N4 C5 C6 -176.9(3) . . . . ?
N2 N1 C5 N4 0.8(3) . . . . ?
C23 N1 C5 N4 -179.0(3) . . . . ?
N2 N1 C5 C6 176.6(3) . . . . ?
C23 N1 C5 C6 -3.2(5) . . . . ?
O9 C10 C11 C12 -177.2(2) . . . . ?
C15 C10 C11 C12 -0.1(4) . . . . ?
C44 C45 C40 O39 -176.6(2) . . . . ?
C36 C45 C40 O39 2.5(3) . . . . ?
C44 C45 C40 C41 1.8(4) . . . . ?
C36 C45 C40 C41 -179.2(2) . . . . ?
C38 O39 C40 C45 25.7(3) . . . . ?
C38 O39 C40 C41 -152.7(2) . . . . ?
N61 C65 N64 N63 0.7(3) . . . . ?
C66 C65 N64 N63 179.5(3) . . . . ?
C57 C56 C55 C60 1.3(4) . . . . ?
C57 C56 C55 C54 -179.4(2) . . . . ?
C13 C14 C15 C10 -0.9(4) . . . . ?
C13 C14 C15 C6 176.3(2) . . . . ?
O9 C10 C15 C14 177.9(2) . . . . ?
C11 C10 C15 C14 1.0(4) . . . . ?
O9 C10 C15 C6 0.7(3) . . . . ?
C11 C10 C15 C6 -176.3(2) . . . . ?
C45 C40 C41 C42 -0.7(4) . . . . ?
O39 C40 C41 C42 177.7(2) . . . . ?
N61 N62 N63 N64 0.4(3) . . . . ?
C65 N64 N63 N62 -0.7(4) . . . . ?
C15 C14 C13 C12 0.1(4) . . . . ?
C38 N37 C36 C45 42.7(3) . . . . ?
C46 N37 C36 C45 -154.1(2) . . . . ?
C38 N37 C36 C35 -78.7(3) . . . . ?
C46 N37 C36 C35 84.6(3) . . . . ?
C40 C45 C36 N37 -33.1(3) . . . . ?
C44 C45 C36 N37 145.9(2) . . . . ?
C40 C45 C36 C35 87.9(3) . . . . ?
C44 C45 C36 C35 -93.0(3) . . . . ?
N34 C35 C36 N37 59.8(3) . . . . ?
N31 C35 C36 N37 -119.1(3) . . . . ?
N34 C35 C36 C45 -59.9(3) . . . . ?
N31 C35 C36 C45 121.2(3) . . . . ?
C50 C51 C52 C47 1.6(5) . . . . ?
C8 N7 C6 C15 11.6(3) . . . . ?
C16 N7 C6 C15 -166.3(2) . . . . ?
C8 N7 C6 C5 -112.5(3) . . . . ?
C16 N7 C6 C5 69.5(3) . . . . ?
C14 C15 C6 N7 171.9(2) . . . . ?
C10 C15 C6 N7 -10.9(3) . . . . ?
C14 C15 C6 C5 -61.8(3) . . . . ?
C10 C15 C6 C5 115.4(2) . . . . ?
N4 C5 C6 N7 -128.7(3) . . . . ?
N1 C5 C6 N7 56.1(4) . . . . ?
N4 C5 C6 C15 105.9(3) . . . . ?
N1 C5 C6 C15 -69.3(3) . . . . ?
N1 N2 N3 N4 -0.2(3) . . . . ?
C5 N4 N3 N2 0.6(3) . . . . ?
C22 C17 C18 C19 -2.0(4) . . . . ?
C16 C17 C18 C19 176.7(3) . . . . ?
C51 C52 C47 C48 -1.4(4) . . . . ?
C51 C52 C47 C46 178.2(3) . . . . ?
C14 C13 C12 C11 0.8(4) . . . . ?
C10 C11 C12 C13 -0.8(4) . . . . ?
C40 C45 C44 C43 -1.8(4) . . . . ?
C36 C45 C44 C43 179.2(2) . . . . ?
C5 N1 C23 C24 90.9(3) . . . . ?
N2 N1 C23 C24 -88.8(3) . . . . ?
C25 C24 C23 N1 75.5(3) . . . . ?
C52 C51 C50 C49 -0.8(5) . . . . ?
C60 C55 C54 C53 83.5(3) . . . . ?
C56 C55 C54 C53 -95.9(3) . . . . ?
N31 C53 C54 C55 68.7(3) . . . . ?
C51 C50 C49 C48 -0.2(5) . . . . ?
C8 N7 C16 C17 98.6(3) . . . . ?
C6 N7 C16 C17 -83.3(3) . . . . ?
C18 C17 C16 N7 -63.9(3) . . . . ?
C22 C17 C16 N7 114.8(3) . . . . ?
C45 C44 C43 C42 0.8(4) . . . . ?
C68 O69 C70 C71 -163.1(3) . . . . ?
C68 O69 C70 C75 18.3(4) . . . . ?
C66 N67 C68 O68 161.4(3) . . . . ?
C76 N67 C68 O68 1.4(5) . . . . ?
C66 N67 C68 O69 -20.2(5) . . . . ?
C76 N67 C68 O69 179.7(3) . . . . ?
C70 O69 C68 O68 167.3(3) . . . . ?
C70 O69 C68 N67 -11.2(4) . . . . ?
C71 C70 C75 C74 2.7(5) . . . . ?
O69 C70 C75 C74 -178.7(3) . . . . ?
C71 C70 C75 C66 -173.2(3) . . . . ?
O69 C70 C75 C66 5.4(4) . . . . ?
C18 C17 C22 C21 1.6(4) . . . . ?
C16 C17 C22 C21 -177.1(3) . . . . ?
C55 C56 C57 C58 0.1(4) . . . . ?
C56 C57 C58 C59 -1.2(4) . . . . ?
C60 C59 C58 C57 1.0(4) . . . . ?
C68 N67 C66 C65 -79.5(4) . . . . ?
C76 N67 C66 C65 80.6(3) . . . . ?
C68 N67 C66 C75 40.4(4) . . . . ?
C76 N67 C66 C75 -159.6(2) . . . . ?
N64 C65 C66 N67 59.1(4) . . . . ?
N61 C65 C66 N67 -122.4(3) . . . . ?
N64 C65 C66 C75 -60.7(3) . . . . ?
N61 C65 C66 C75 117.8(3) . . . . ?
C70 C75 C66 N67 -31.6(3) . . . . ?
C74 C75 C66 N67 152.7(3) . . . . ?
C70 C75 C66 C65 89.5(3) . . . . ?
C74 C75 C66 C65 -86.2(3) . . . . ?
C58 C59 C60 C55 0.4(4) . . . . ?
C56 C55 C60 C59 -1.5(4) . . . . ?
C54 C55 C60 C59 179.1(3) . . . . ?
C17 C18 C19 C20 1.2(5) . . . . ?
C21 C20 C19 C18 0.0(5) . . . . ?
C70 C75 C74 C73 -2.4(5) . . . . ?
C66 C75 C74 C73 173.2(3) . . . . ?
C38 N37 C46 C47 100.2(3) . . . . ?
C36 N37 C46 C47 -63.5(3) . . . . ?
C48 C47 C46 N37 118.8(3) . . . . ?
C52 C47 C46 N37 -60.8(3) . . . . ?
C28 C29 C30 C25 0.0(5) . . . . ?
C50 C49 C48 C47 0.4(5) . . . . ?
C52 C47 C48 C49 0.4(4) . . . . ?
C46 C47 C48 C49 -179.2(3) . . . . ?
C27 C26 C25 C30 0.3(5) . . . . ?
C27 C26 C25 C24 179.6(3) . . . . ?
C29 C30 C25 C26 0.5(5) . . . . ?
C29 C30 C25 C24 -178.7(3) . . . . ?
C23 C24 C25 C26 84.6(3) . . . . ?
C23 C24 C25 C30 -96.1(4) . . . . ?
C44 C43 C42 C41 0.2(5) . . . . ?
C40 C41 C42 C43 -0.3(4) . . . . ?
C75 C74 C73 C72 0.9(5) . . . . ?
C74 C73 C72 C71 0.3(5) . . . . ?
C75 C70 C71 C72 -1.5(5) . . . . ?
O69 C70 C71 C72 180.0(3) . . . . ?
C73 C72 C71 C70 -0.1(5) . . . . ?
C25 C26 C27 C28 -1.6(6) . . . . ?
C30 C29 C28 C27 -1.4(6) . . . . ?
C26 C27 C28 C29 2.2(6) . . . . ?
C19 C20 C21 C22 -0.4(5) . . . . ?
C17 C22 C21 C20 -0.4(5) . . . . ?
C65 N61 C83 C84 -120.3(3) . . . . ?
N62 N61 C83 C84 61.6(4) . . . . ?
C68 N67 C76 C77 91.4(3) . . . . ?
C66 N67 C76 C77 -69.4(3) . . . . ?
C82 C77 C76 N67 113.7(3) . . . . ?
C78 C77 C76 N67 -66.9(4) . . . . ?
C82 C77 C78 C79 -1.2(5) . . . . ?
C76 C77 C78 C79 179.4(3) . . . . ?
C78 C77 C82 C81 1.1(4) . . . . ?
C76 C77 C82 C81 -179.5(3) . . . . ?
C80 C81 C82 C77 -0.6(5) . . . . ?
C77 C78 C79 C80 0.7(5) . . . . ?
C86 C85 C84 C83 -92.1(3) . . . . ?
C90 C85 C84 C83 85.9(3) . . . . ?
N61 C83 C84 C85 66.5(3) . . . . ?
C82 C81 C80 C79 0.1(5) . . . . ?
C78 C79 C80 C81 -0.2(5) . . . . ?
C86 C87 C88 C89 0.9(5) . . . . ?
C88 C87 C86 C85 -0.9(5) . . . . ?
C90 C85 C86 C87 0.9(4) . . . . ?
C84 C85 C86 C87 179.0(3) . . . . ?
C86 C85 C90 C89 -0.9(4) . . . . ?
C84 C85 C90 C89 -179.0(3) . . . . ?
C85 C90 C89 C88 0.9(5) . . . . ?
C87 C88 C89 C90 -0.9(5) . . . . ?
