#------------------------------------------------------------------------------
#$Date: 2026-02-13 02:49:59 +0100 (Fri 13 de Feb de 2026) $
#$Revision: 304368 $
#$URL: svn://www.crystallography.net/cod/cif/7/16/09/7160937.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_7160937
loop_
_publ_author_name
'Xu, Jianming'
'Hu, Dan'
'Wang, Jian'
'Hu, Song'
'Yin, Heng'
'Li, Yulong'
'Li, Chenyi'
_publ_section_title
;
 A three-component 1,3-dipolar cycloaddition of pyrazolone-derived
 azomethine ylides with succinimides for the construction of novel
 spiro-pyrazolone-pyrrolizines containing succinimides.
;
_journal_issue                   6
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              1363
_journal_page_last               1368
_journal_paper_doi               10.1039/d6ob00014b
_journal_volume                  24
_journal_year                    2026
_chemical_formula_moiety         'C24 H22 N4 O3'
_chemical_formula_sum            'C24 H22 N4 O3'
_chemical_formula_weight         414.45
_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     dual
_audit_creation_date             2025-05-13
_audit_creation_method
;
Olex2 1.5
(compiled 2025.04.05 svn.rf049d14d for OlexSys, GUI svn.r7224)
;
_audit_update_record
;
2025-05-21 deposited with the CCDC.	2026-01-19 downloaded from the CCDC.
;
_cell_angle_alpha                103.680(3)
_cell_angle_beta                 97.729(3)
_cell_angle_gamma                93.013(3)
_cell_formula_units_Z            8
_cell_length_a                   12.3346(10)
_cell_length_b                   13.8998(12)
_cell_length_c                   25.5746(19)
_cell_measurement_reflns_used    9951
_cell_measurement_temperature    297.00
_cell_measurement_theta_max      26.32
_cell_measurement_theta_min      2.28
_cell_volume                     4205.4(6)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      297.00
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0798
_diffrn_reflns_av_unetI/netI     0.0583
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            99529
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.325
_diffrn_reflns_theta_min         1.951
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.089
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6031
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1503 before and 0.0669 after correction.
The Ratio of minimum to maximum transmission is 0.8088.
The λ/2 correction factor is Not present.
;
_exptl_crystal_density_diffrn    1.309
_exptl_crystal_description       block
_exptl_crystal_F_000             1744
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.239
_refine_diff_density_min         -0.222
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1121
_refine_ls_number_reflns         20873
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.1031
_refine_ls_R_factor_gt           0.0537
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0597P)²+1.0331P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1221
_refine_ls_wR_factor_ref         0.1575
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12085
_reflns_number_total             20873
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d6ob00014b2.cif
_cod_data_source_block           mo_250513lcy_0m
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7160937
_shelx_shelxl_version_number     2019/2
_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_max   0.991
_shelx_estimated_absorpt_t_min   0.983
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C9(H9), C10(H10), C32(H32), C33(H33), C61(H61), C81(H81), C80(H80), C59(H59),
 C87(H87), C39(H39), C12(H12), C62(H62)
2.b Secondary CH2 refined with riding coordinates:
 C65(H65A,H65B), C42(H42A,H42B), C88(H88A,H88B), C90(H90A,H90B), C15(H15A,
 H15B), C13(H13A,H13B), C89(H89A,H89B), C63(H63A,H63B), C40(H40A,H40B),
 C14(H14A,H14B), C41(H41A,H41B), C64(H64A,H64B)
2.c Aromatic/amide H refined with riding coordinates:
 C29(H29), C68(H68), C51(H51), C53(H53), C20(H20), C44(H44), C24(H24),
 C75(H75), C3(H3), C48(H48), C50(H50), C92(H92), C27(H27), C72(H72), C54(H54),
 C49(H49), C93(H93), C45(H45), C2(H2), C96(H96), C21(H21), C30(H30), C1(H1),
 C47(H47), C69(H69), C94(H94), C46(H46), C70(H70), C5(H5), C26(H26), C25(H25),
 C95(H95), C22(H22), C23(H23), C6(H6), C71(H71), C74(H74), C73(H73), C77(H77),
 C78(H78)
2.d Idealised Me refined as rotating group:
 C37(H37A,H37B,H37C), C84(H84A,H84B,H84C), C58(H58A,H58B,H58C), C18(H18A,H18B,
 H18C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O7 O 0.34371(12) 0.77586(10) 0.22594(5) 0.0527(3) Uani 1 1 d . . . . .
O4 O 0.61240(12) 0.75686(11) 0.27590(5) 0.0532(4) Uani 1 1 d . . . . .
O12 O -0.05526(11) 0.51946(11) 0.56193(6) 0.0588(4) Uani 1 1 d . . . . .
O5 O 0.45440(11) 0.88467(11) 0.11895(6) 0.0563(4) Uani 1 1 d . . . . .
O11 O 0.25065(12) 0.72896(12) 0.52304(6) 0.0590(4) Uani 1 1 d . . . . .
O2 O 0.78826(12) 0.73322(11) -0.01332(6) 0.0581(4) Uani 1 1 d . . . . .
O3 O 1.00335(12) 0.48418(11) -0.06933(7) 0.0624(4) Uani 1 1 d . . . . .
O8 O 0.50860(12) 0.65127(12) 0.38618(6) 0.0612(4) Uani 1 1 d . . . . .
O10 O 0.00768(12) 0.95568(11) 0.57355(7) 0.0641(4) Uani 1 1 d . . . . .
O1 O 1.09653(11) 0.92520(11) -0.05745(7) 0.0641(4) Uani 1 1 d . . . . .
N8 N 0.57493(12) 1.02379(12) 0.15636(6) 0.0418(3) Uani 1 1 d . . . . .
N12 N 0.38553(12) 0.51427(12) 0.34802(6) 0.0422(4) Uani 1 1 d . . . . .
O6 O 0.69974(14) 1.14334(11) 0.21412(6) 0.0671(4) Uani 1 1 d . . . . .
N15 N 0.02826(12) 0.73510(11) 0.63318(6) 0.0410(3) Uani 1 1 d . . . . .
O9 O 0.26313(14) 0.39522(11) 0.28867(7) 0.0687(4) Uani 1 1 d . . . . .
N4 N 0.87766(13) 0.59254(12) -0.03985(6) 0.0430(4) Uani 1 1 d . . . . .
N3 N 1.01605(12) 0.70758(12) -0.12448(6) 0.0434(4) Uani 1 1 d . . . . .
N16 N 0.14530(13) 0.85946(12) 0.54628(6) 0.0441(4) Uani 1 1 d . . . . .
N11 N 0.20795(12) 0.66345(12) 0.29136(6) 0.0419(3) Uani 1 1 d . . . . .
N6 N 0.63760(14) 0.66538(13) 0.13909(6) 0.0484(4) Uani 1 1 d . . . . .
N14 N 0.21614(12) 0.56630(12) 0.62673(7) 0.0453(4) Uani 1 1 d . . . . .
N7 N 0.75541(12) 0.88178(12) 0.21935(6) 0.0429(4) Uani 1 1 d . . . . .
N13 N 0.11894(12) 0.50372(12) 0.60281(7) 0.0460(4) Uani 1 1 d . . . . .
N2 N 0.82485(12) 0.87365(12) -0.12157(7) 0.0478(4) Uani 1 1 d . . . . .
N9 N 0.34236(14) 0.88674(12) 0.30885(6) 0.0456(4) Uani 1 1 d . . . . .
N10 N 0.33400(14) 0.88187(12) 0.36291(6) 0.0493(4) Uani 1 1 d . . . . .
N1 N 0.92111(13) 0.93802(12) -0.09794(7) 0.0488(4) Uani 1 1 d . . . . .
N5 N 0.62056(14) 0.65457(12) 0.19129(6) 0.0474(4) Uani 1 1 d . . . . .
C28 C 0.56059(15) 1.06873(14) 0.11093(8) 0.0428(4) Uani 1 1 d . . . . .
C83 C 0.19869(14) 0.65478(14) 0.62387(7) 0.0381(4) Uani 1 1 d . . . . .
C34 C 0.52249(14) 0.93232(14) 0.15546(8) 0.0421(4) Uani 1 1 d . . . . .
C36 C 0.65277(15) 0.75832(15) 0.14186(7) 0.0419(4) Uani 1 1 d . . . . .
C9 C 0.97304(15) 0.74507(14) -0.03581(7) 0.0425(4) Uani 1 1 d . . . . .
H9 H 1.001674 0.800509 -0.004593 0.051 Uiso 1 1 calc R U . . .
C67 C 0.40184(15) 0.46542(14) 0.39174(8) 0.0443(4) Uani 1 1 d . . . . .
C57 C 0.32036(15) 0.79058(15) 0.36354(7) 0.0427(4) Uani 1 1 d . . . . .
C10 C 1.05372(15) 0.66347(15) -0.04349(8) 0.0457(4) Uani 1 1 d . . . . .
H10 H 1.107658 0.671602 -0.010578 0.055 Uiso 1 1 calc R U . . .
C82 C 0.08388(14) 0.66318(13) 0.59765(7) 0.0384(4) Uani 1 1 d . . . . .
C19 C 0.78827(15) 0.52127(14) -0.04095(8) 0.0436(4) Uani 1 1 d . . . . .
C79 C 0.03999(16) 0.87473(15) 0.55962(8) 0.0459(4) Uani 1 1 d . . . . .
C52 C 0.35587(16) 0.98189(14) 0.29833(8) 0.0437(4) Uani 1 1 d . . . . .
C32 C 0.63330(16) 0.99863(14) 0.24338(8) 0.0439(4) Uani 1 1 d . . . . .
H32 H 0.594001 1.029587 0.273000 0.053 Uiso 1 1 calc R U . . .
C60 C 0.43905(15) 0.60600(15) 0.34970(8) 0.0438(4) Uani 1 1 d . . . . .
C33 C 0.56696(15) 0.90397(14) 0.20695(7) 0.0410(4) Uani 1 1 d . . . . .
H33 H 0.507080 0.883095 0.224535 0.049 Uiso 1 1 calc R U . . .
C11 C 0.98048(16) 0.56830(15) -0.05390(8) 0.0458(4) Uani 1 1 d . . . . .
C35 C 0.65100(14) 0.82286(14) 0.19826(7) 0.0389(4) Uani 1 1 d . . . . .
C8 C 0.95861(14) 0.77990(14) -0.09029(7) 0.0399(4) Uani 1 1 d . . . . .
C55 C 0.33558(15) 0.79518(14) 0.27409(7) 0.0406(4) Uani 1 1 d . . . . .
C85 C 0.03638(15) 0.55437(14) 0.58473(8) 0.0424(4) Uani 1 1 d . . . . .
C7 C 1.00468(15) 0.88923(15) -0.07911(8) 0.0447(4) Uani 1 1 d . . . . .
C61 C 0.32474(16) 0.54385(14) 0.26228(7) 0.0432(4) Uani 1 1 d . . . . .
H61 H 0.360266 0.513938 0.231016 0.052 Uiso 1 1 calc R U . . .
C81 C 0.06671(15) 0.70053(14) 0.54386(7) 0.0420(4) Uani 1 1 d . . . . .
H81 H 0.042701 0.644890 0.512073 0.050 Uiso 1 1 calc R U . . .
C17 C 0.84381(14) 0.78603(14) -0.11778(7) 0.0408(4) Uani 1 1 d . . . . .
C29 C 0.45982(17) 1.09933(16) 0.09479(9) 0.0526(5) Uani 1 1 d . . . . .
H29 H 0.401670 1.093415 0.113825 0.063 Uiso 1 1 calc R U . . .
C38 C 0.62584(15) 0.74320(14) 0.22844(7) 0.0418(4) Uani 1 1 d . . . . .
C86 C 0.16636(16) 0.75993(15) 0.53589(7) 0.0430(4) Uani 1 1 d . . . . .
C31 C 0.64440(16) 1.06575(15) 0.20526(8) 0.0455(4) Uani 1 1 d . . . . .
C80 C -0.02227(15) 0.77441(15) 0.55167(8) 0.0467(5) Uani 1 1 d . . . . .
H80 H -0.078990 0.760588 0.519481 0.056 Uiso 1 1 calc R U . . .
C59 C 0.39497(15) 0.63671(14) 0.29880(7) 0.0409(4) Uani 1 1 d . . . . .
H59 H 0.455158 0.655715 0.280836 0.049 Uiso 1 1 calc R U . . .
C43 C 0.60036(16) 0.55680(14) 0.19796(8) 0.0455(4) Uani 1 1 d . . . . .
C87 C -0.06980(15) 0.75720(15) 0.60094(9) 0.0482(5) Uani 1 1 d . . . . .
H87 H -0.121616 0.697576 0.589350 0.058 Uiso 1 1 calc R U . . .
C16 C 0.86862(16) 0.69468(15) -0.02705(7) 0.0442(4) Uani 1 1 d . . . . .
C39 C 0.73975(16) 0.96142(15) 0.26566(8) 0.0462(4) Uani 1 1 d . . . . .
H39 H 0.726683 0.932510 0.295929 0.055 Uiso 1 1 calc R U . . .
C91 C 0.11963(16) 0.40129(14) 0.60190(8) 0.0453(4) Uani 1 1 d . . . . .
C4 C 0.91891(16) 1.03889(15) -0.09981(8) 0.0462(4) Uani 1 1 d . . . . .
C37 C 0.68101(18) 0.79458(17) 0.09465(8) 0.0542(5) Uani 1 1 d . . . . .
H37A H 0.622510 0.830266 0.082033 0.081 Uiso 1 1 calc R U . . .
H37B H 0.691152 0.738965 0.065839 0.081 Uiso 1 1 calc R U . . .
H37C H 0.747585 0.837886 0.105626 0.081 Uiso 1 1 calc R U . . .
C12 C 1.10904(15) 0.68056(16) -0.09062(8) 0.0482(5) Uani 1 1 d . . . . .
H12 H 1.163478 0.738125 -0.077243 0.058 Uiso 1 1 calc R U . . .
C62 C 0.21664(16) 0.58323(14) 0.24382(8) 0.0447(4) Uani 1 1 d . . . . .
H62 H 0.225621 0.612162 0.213077 0.054 Uiso 1 1 calc R U . . .
C76 C 0.22079(16) 0.93685(15) 0.53973(8) 0.0482(5) Uani 1 1 d . . . . .
C68 C 0.50173(18) 0.43077(16) 0.40509(9) 0.0550(5) Uani 1 1 d . . . . .
H68 H 0.559165 0.438783 0.385941 0.066 Uiso 1 1 calc R U . . .
C84 C 0.28160(16) 0.74003(15) 0.65085(8) 0.0481(5) Uani 1 1 d . . . . .
H84A H 0.309057 0.767718 0.623687 0.072 Uiso 1 1 calc R U . . .
H84B H 0.341200 0.717314 0.671651 0.072 Uiso 1 1 calc R U . . .
H84C H 0.247949 0.789955 0.674606 0.072 Uiso 1 1 calc R U . . .
C56 C 0.31468(15) 0.72067(13) 0.30820(7) 0.0389(4) Uani 1 1 d . . . . .
C66 C 0.31656(16) 0.47400(14) 0.29902(8) 0.0451(4) Uani 1 1 d . . . . .
C51 C 0.40140(17) 1.06227(15) 0.34023(9) 0.0535(5) Uani 1 1 d . . . . .
H51 H 0.423212 1.053736 0.374974 0.064 Uiso 1 1 calc R U . . .
C53 C 0.32304(18) 0.99468(17) 0.24660(9) 0.0548(5) Uani 1 1 d . . . . .
H53 H 0.291662 0.941081 0.218421 0.066 Uiso 1 1 calc R U . . .
C20 C 0.74444(18) 0.45538(16) -0.08948(9) 0.0544(5) Uani 1 1 d . . . . .
H20 H 0.773522 0.456799 -0.121033 0.065 Uiso 1 1 calc R U . . .
C44 C 0.55068(17) 0.48269(16) 0.15387(9) 0.0533(5) Uani 1 1 d . . . . .
H44 H 0.529290 0.496866 0.120416 0.064 Uiso 1 1 calc R U . . .
C58 C 0.3009(2) 0.76130(18) 0.41424(8) 0.0590(6) Uani 1 1 d . . . . .
H58A H 0.239192 0.712347 0.406056 0.089 Uiso 1 1 calc R U . . .
H58B H 0.286053 0.818697 0.440717 0.089 Uiso 1 1 calc R U . . .
H58C H 0.364964 0.734031 0.428575 0.089 Uiso 1 1 calc R U . . .
C18 C 0.76199(17) 0.70003(16) -0.14457(9) 0.0546(5) Uani 1 1 d . . . . .
H18A H 0.795346 0.651703 -0.169409 0.082 Uiso 1 1 calc R U . . .
H18B H 0.700423 0.722479 -0.164158 0.082 Uiso 1 1 calc R U . . .
H18C H 0.737441 0.670451 -0.117411 0.082 Uiso 1 1 calc R U . . .
C65 C 0.10674(17) 0.70739(17) 0.27634(10) 0.0573(5) Uani 1 1 d . . . . .
H65A H 0.117730 0.751042 0.252649 0.069 Uiso 1 1 calc R U . . .
H65B H 0.079046 0.744168 0.308268 0.069 Uiso 1 1 calc R U . . .
C24 C 0.74576(18) 0.51997(18) 0.00585(9) 0.0584(5) Uani 1 1 d . . . . .
H24 H 0.775624 0.563856 0.038718 0.070 Uiso 1 1 calc R U . . .
C75 C 0.1935(2) 0.98177(17) 0.49816(9) 0.0607(6) Uani 1 1 d . . . . .
H75 H 0.125969 0.964473 0.475797 0.073 Uiso 1 1 calc R U . . .
C3 C 1.01270(19) 1.09331(17) -0.10444(10) 0.0580(5) Uani 1 1 d . . . . .
H3 H 1.079069 1.064645 -0.105557 0.070 Uiso 1 1 calc R U . . .
C48 C 0.63175(18) 0.53647(17) 0.24788(9) 0.0569(5) Uani 1 1 d . . . . .
H48 H 0.666188 0.586251 0.277399 0.068 Uiso 1 1 calc R U . . .
C50 C 0.4142(2) 1.15534(17) 0.33010(11) 0.0660(6) Uani 1 1 d . . . . .
H50 H 0.444120 1.209486 0.358295 0.079 Uiso 1 1 calc R U . . .
C92 C 0.02256(18) 0.34329(16) 0.59801(9) 0.0542(5) Uani 1 1 d . . . . .
H92 H -0.044501 0.370861 0.596032 0.065 Uiso 1 1 calc R U . . .
C27 C 0.64772(17) 1.07750(18) 0.08337(9) 0.0556(5) Uani 1 1 d . . . . .
H27 H 0.715524 1.056971 0.094793 0.067 Uiso 1 1 calc R U . . .
C42 C 0.85604(17) 0.83976(17) 0.23682(9) 0.0568(5) Uani 1 1 d . . . . .
H42A H 0.888206 0.804840 0.205917 0.068 Uiso 1 1 calc R U . . .
H42B H 0.842812 0.794830 0.259545 0.068 Uiso 1 1 calc R U . . .
C88 C -0.11501(18) 0.83410(18) 0.64344(10) 0.0618(6) Uani 1 1 d . . . . .
H88A H -0.193422 0.836359 0.633630 0.074 Uiso 1 1 calc R U . . .
H88B H -0.078412 0.899737 0.648136 0.074 Uiso 1 1 calc R U . . .
C72 C 0.31677(18) 0.45473(19) 0.42035(9) 0.0624(6) Uani 1 1 d . . . . .
H72 H 0.249611 0.478788 0.411395 0.075 Uiso 1 1 calc R U . . .
C90 C -0.00353(19) 0.72045(18) 0.68369(9) 0.0575(5) Uani 1 1 d . . . . .
H90A H 0.058660 0.734717 0.712748 0.069 Uiso 1 1 calc R U . . .
H90B H -0.035232 0.653089 0.679139 0.069 Uiso 1 1 calc R U . . .
C54 C 0.3377(2) 1.08853(19) 0.23752(11) 0.0677(7) Uani 1 1 d . . . . .
H54 H 0.316272 1.097589 0.202851 0.081 Uiso 1 1 calc R U . . .
C15 C 1.05485(19) 0.72286(18) -0.17342(9) 0.0609(6) Uani 1 1 d . . . . .
H15A H 1.087236 0.790320 -0.167811 0.073 Uiso 1 1 calc R U . . .
H15B H 0.995710 0.708979 -0.203989 0.073 Uiso 1 1 calc R U . . .
C49 C 0.3833(2) 1.16857(18) 0.27892(12) 0.0716(7) Uani 1 1 d . . . . .
H49 H 0.393185 1.231135 0.272239 0.086 Uiso 1 1 calc R U . . .
C93 C 0.0272(2) 0.24367(17) 0.59711(9) 0.0645(6) Uani 1 1 d . . . . .
H93 H -0.037726 0.204033 0.593793 0.077 Uiso 1 1 calc R U . . .
C45 C 0.53304(19) 0.38691(17) 0.16002(11) 0.0647(6) Uani 1 1 d . . . . .
H45 H 0.500928 0.336289 0.130356 0.078 Uiso 1 1 calc R U . . .
C2 C 1.0064(2) 1.19133(18) -0.10738(10) 0.0636(6) Uani 1 1 d . . . . .
H2 H 1.069328 1.228803 -0.109863 0.076 Uiso 1 1 calc R U . . .
C96 C 0.21887(19) 0.35944(16) 0.60498(10) 0.0605(6) Uani 1 1 d . . . . .
H96 H 0.283924 0.397925 0.606835 0.073 Uiso 1 1 calc R U . . .
C21 C 0.65785(19) 0.38760(18) -0.09134(11) 0.0652(6) Uani 1 1 d . . . . .
H21 H 0.628855 0.342721 -0.124014 0.078 Uiso 1 1 calc R U . . .
C30 C 0.4465(2) 1.13891(18) 0.04991(10) 0.0661(6) Uani 1 1 d . . . . .
H30 H 0.378999 1.159906 0.038500 0.079 Uiso 1 1 calc R U . . .
C1 C 0.9084(2) 1.23366(17) -0.10668(10) 0.0651(6) Uani 1 1 d . . . . .
H1 H 0.904594 1.298914 -0.109519 0.078 Uiso 1 1 calc R U . . .
C13 C 1.15386(18) 0.60272(18) -0.13276(10) 0.0618(6) Uani 1 1 d . . . . .
H13A H 1.111102 0.539047 -0.140447 0.074 Uiso 1 1 calc R U . . .
H13B H 1.230124 0.594508 -0.120904 0.074 Uiso 1 1 calc R U . . .
C89 C -0.0894(2) 0.79606(19) 0.69508(10) 0.0674(6) Uani 1 1 d . . . . .
H89A H -0.155405 0.764547 0.702862 0.081 Uiso 1 1 calc R U . . .
H89B H -0.060498 0.850599 0.726044 0.081 Uiso 1 1 calc R U . . .
C63 C 0.10313(18) 0.52858(17) 0.23345(10) 0.0619(6) Uani 1 1 d . . . . .
H63A H 0.097590 0.484418 0.257390 0.074 Uiso 1 1 calc R U . . .
H63B H 0.084398 0.490631 0.195925 0.074 Uiso 1 1 calc R U . . .
C47 C 0.6110(2) 0.44069(19) 0.25315(11) 0.0691(7) Uani 1 1 d . . . . .
H47 H 0.630223 0.426678 0.286819 0.083 Uiso 1 1 calc R U . . .
C40 C 0.85252(18) 1.01805(18) 0.27932(10) 0.0655(6) Uani 1 1 d . . . . .
H40A H 0.866332 1.056402 0.316893 0.079 Uiso 1 1 calc R U . . .
H40B H 0.860840 1.062146 0.255578 0.079 Uiso 1 1 calc R U . . .
C69 C 0.5158(2) 0.38394(17) 0.44723(10) 0.0688(7) Uani 1 1 d . . . . .
H69 H 0.582869 0.359826 0.456330 0.083 Uiso 1 1 calc R U . . .
C14 C 1.1417(2) 0.6474(2) -0.18254(10) 0.0693(7) Uani 1 1 d . . . . .
H14A H 1.117871 0.595833 -0.215641 0.083 Uiso 1 1 calc R U . . .
H14B H 1.211107 0.680222 -0.185543 0.083 Uiso 1 1 calc R U . . .
C94 C 0.1256(2) 0.20211(17) 0.60103(10) 0.0711(7) Uani 1 1 d . . . . .
H94 H 0.127420 0.135210 0.600781 0.085 Uiso 1 1 calc R U . . .
C46 C 0.5628(2) 0.36636(19) 0.20983(13) 0.0727(7) Uani 1 1 d . . . . .
H46 H 0.550198 0.302200 0.213949 0.087 Uiso 1 1 calc R U . . .
C70 C 0.4312(3) 0.37287(19) 0.47574(10) 0.0742(8) Uani 1 1 d . . . . .
H70 H 0.441055 0.341500 0.504158 0.089 Uiso 1 1 calc R U . . .
C5 C 0.82125(18) 1.08232(17) -0.09775(11) 0.0639(6) Uani 1 1 d . . . . .
H5 H 0.758624 1.046282 -0.093635 0.077 Uiso 1 1 calc R U . . .
C26 C 0.6329(2) 1.1172(2) 0.03859(10) 0.0683(7) Uani 1 1 d . . . . .
H26 H 0.691115 1.123413 0.019621 0.082 Uiso 1 1 calc R U . . .
C25 C 0.5333(2) 1.1474(2) 0.02195(10) 0.0709(7) Uani 1 1 d . . . . .
H25 H 0.523861 1.173762 -0.008387 0.085 Uiso 1 1 calc R U . . .
C95 C 0.2211(2) 0.26051(18) 0.60530(11) 0.0742(7) Uani 1 1 d . . . . .
H95 H 0.288061 0.233055 0.608455 0.089 Uiso 1 1 calc R U . . .
C22 C 0.6146(2) 0.3864(2) -0.04507(12) 0.0739(7) Uani 1 1 d . . . . .
H22 H 0.555696 0.340803 -0.046324 0.089 Uiso 1 1 calc R U . . .
C23 C 0.6575(2) 0.4520(2) 0.00324(12) 0.0756(8) Uani 1 1 d . . . . .
H23 H 0.627220 0.451033 0.034514 0.091 Uiso 1 1 calc R U . . .
C41 C 0.92920(19) 0.93324(19) 0.26930(12) 0.0731(7) Uani 1 1 d . . . . .
H41A H 0.985538 0.948903 0.248810 0.088 Uiso 1 1 calc R U . . .
H41B H 0.964531 0.923246 0.303626 0.088 Uiso 1 1 calc R U . . .
C6 C 0.8163(2) 1.17912(18) -0.10178(12) 0.0761(8) Uani 1 1 d . . . . .
H6 H 0.749828 1.207663 -0.101163 0.091 Uiso 1 1 calc R U . . .
C71 C 0.3322(2) 0.4081(2) 0.46229(10) 0.0760(8) Uani 1 1 d . . . . .
H71 H 0.275034 0.400406 0.481650 0.091 Uiso 1 1 calc R U . . .
C74 C 0.2668(3) 1.0529(2) 0.48961(12) 0.0810(8) Uani 1 1 d . . . . .
H74 H 0.248829 1.083107 0.461199 0.097 Uiso 1 1 calc R U . . .
C64 C 0.0294(2) 0.6151(2) 0.24643(12) 0.0783(8) Uani 1 1 d . . . . .
H64A H -0.010559 0.625420 0.213139 0.094 Uiso 1 1 calc R U . . .
H64B H -0.023000 0.600908 0.269251 0.094 Uiso 1 1 calc R U . . .
C73 C 0.3646(3) 1.0788(2) 0.52229(17) 0.1002(11) Uani 1 1 d . . . . .
H73 H 0.414408 1.125728 0.515936 0.120 Uiso 1 1 calc R U . . .
C77 C 0.3186(2) 0.9642(2) 0.57354(13) 0.0899(10) Uani 1 1 d . . . . .
H77 H 0.336598 0.934792 0.602275 0.108 Uiso 1 1 calc R U . . .
C78 C 0.3902(2) 1.0359(3) 0.56466(18) 0.1218(15) Uani 1 1 d . . . . .
H78 H 0.456635 1.055316 0.587752 0.146 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C34 N8 C28 123.07(15) . . ?
C34 N8 C31 112.94(15) . . ?
C31 N8 C28 123.98(16) . . ?
C60 N12 C67 123.52(16) . . ?
C66 N12 C67 123.63(16) . . ?
C66 N12 C60 112.83(16) . . ?
C82 N15 C87 108.25(14) . . ?
C82 N15 C90 123.27(16) . . ?
C90 N15 C87 107.19(15) . . ?
C11 N4 C19 124.64(16) . . ?
C16 N4 C19 122.74(15) . . ?
C16 N4 C11 112.55(16) . . ?
C8 N3 C12 108.93(15) . . ?
C8 N3 C15 123.33(16) . . ?
C15 N3 C12 107.38(15) . . ?
C79 N16 C76 123.90(16) . . ?
C86 N16 C79 112.72(16) . . ?
C86 N16 C76 123.20(16) . . ?
C62 N11 C65 104.86(15) . . ?
C56 N11 C62 107.61(14) . . ?
C56 N11 C65 123.02(16) . . ?
C36 N6 N5 107.97(15) . . ?
C83 N14 N13 108.22(15) . . ?
C35 N7 C39 108.36(14) . . ?
C35 N7 C42 123.38(16) . . ?
C39 N7 C42 105.64(15) . . ?
N14 N13 C91 117.85(15) . . ?
C85 N13 N14 112.49(15) . . ?
C85 N13 C91 129.64(16) . . ?
C17 N2 N1 108.32(15) . . ?
C52 N9 N10 118.00(15) . . ?
C55 N9 N10 112.45(15) . . ?
C55 N9 C52 129.55(16) . . ?
C57 N10 N9 108.21(15) . . ?
C7 N1 N2 112.43(15) . . ?
C7 N1 C4 130.01(16) . . ?
C4 N1 N2 117.46(15) . . ?
N6 N5 C43 118.12(15) . . ?
C38 N5 N6 112.68(15) . . ?
C38 N5 C43 129.20(16) . . ?
C29 C28 N8 119.76(17) . . ?
C29 C28 C27 121.26(19) . . ?
C27 C28 N8 118.95(17) . . ?
N14 C83 C82 113.09(16) . . ?
N14 C83 C84 121.11(16) . . ?
C84 C83 C82 125.33(16) . . ?
O5 C34 N8 124.96(18) . . ?
O5 C34 C33 126.95(18) . . ?
N8 C34 C33 108.09(16) . . ?
N6 C36 C35 113.06(16) . . ?
N6 C36 C37 121.32(17) . . ?
C37 C36 C35 125.29(18) . . ?
C10 C9 H9 111.2 . . ?
C10 C9 C8 105.74(14) . . ?
C8 C9 H9 111.2 . . ?
C16 C9 H9 111.2 . . ?
C16 C9 C10 105.20(16) . . ?
C16 C9 C8 112.10(15) . . ?
C68 C67 N12 120.16(18) . . ?
C68 C67 C72 120.62(19) . . ?
C72 C67 N12 119.22(18) . . ?
N10 C57 C56 113.18(15) . . ?
N10 C57 C58 120.94(17) . . ?
C58 C57 C56 125.60(18) . . ?
C9 C10 H10 110.8 . . ?
C11 C10 C9 103.60(15) . . ?
C11 C10 H10 110.8 . . ?
C11 C10 C12 116.78(17) . . ?
C12 C10 C9 103.34(15) . . ?
C12 C10 H10 110.8 . . ?
N15 C82 C83 111.54(15) . . ?
N15 C82 C85 116.37(15) . . ?
N15 C82 C81 101.19(14) . . ?
C83 C82 C85 100.44(14) . . ?
C83 C82 C81 119.36(15) . . ?
C85 C82 C81 108.74(14) . . ?
C20 C19 N4 119.47(18) . . ?
C24 C19 N4 120.13(19) . . ?
C24 C19 C20 120.4(2) . . ?
O10 C79 N16 123.55(19) . . ?
O10 C79 C80 128.05(18) . . ?
N16 C79 C80 108.38(16) . . ?
C51 C52 N9 119.51(18) . . ?
C51 C52 C53 120.19(19) . . ?
C53 C52 N9 120.30(18) . . ?
C33 C32 H32 110.9 . . ?
C31 C32 H32 110.9 . . ?
C31 C32 C33 104.15(15) . . ?
C31 C32 C39 115.72(17) . . ?
C39 C32 H32 110.9 . . ?
C39 C32 C33 103.94(15) . . ?
O8 C60 N12 124.61(18) . . ?
O8 C60 C59 127.12(18) . . ?
N12 C60 C59 108.27(16) . . ?
C34 C33 C32 104.99(15) . . ?
C34 C33 H33 110.8 . . ?
C34 C33 C35 113.39(15) . . ?
C32 C33 H33 110.8 . . ?
C32 C33 C35 105.70(14) . . ?
C35 C33 H33 110.8 . . ?
O3 C11 N4 123.34(19) . . ?
O3 C11 C10 128.29(18) . . ?
N4 C11 C10 108.30(16) . . ?
N7 C35 C36 110.87(14) . . ?
N7 C35 C33 101.98(14) . . ?
N7 C35 C38 114.42(15) . . ?
C36 C35 C33 119.70(15) . . ?
C36 C35 C38 100.36(15) . . ?
C38 C35 C33 110.12(14) . . ?
N3 C8 C9 101.62(14) . . ?
N3 C8 C7 116.01(15) . . ?
N3 C8 C17 111.46(15) . . ?
C7 C8 C9 109.73(15) . . ?
C17 C8 C9 118.61(15) . . ?
C17 C8 C7 100.17(14) . . ?
O7 C55 N9 127.40(17) . . ?
O7 C55 C56 126.88(17) . . ?
N9 C55 C56 105.72(15) . . ?
O12 C85 N13 126.65(18) . . ?
O12 C85 C82 127.59(17) . . ?
N13 C85 C82 105.74(15) . . ?
O1 C7 N1 126.77(19) . . ?
O1 C7 C8 127.36(17) . . ?
N1 C7 C8 105.87(15) . . ?
C59 C61 H61 110.9 . . ?
C62 C61 H61 110.9 . . ?
C62 C61 C59 104.21(15) . . ?
C66 C61 H61 110.9 . . ?
C66 C61 C59 104.43(15) . . ?
C66 C61 C62 114.97(16) . . ?
C82 C81 H81 110.9 . . ?
C86 C81 C82 113.32(15) . . ?
C86 C81 H81 110.9 . . ?
C86 C81 C80 105.28(15) . . ?
C80 C81 C82 105.39(15) . . ?
C80 C81 H81 110.9 . . ?
N2 C17 C8 113.20(16) . . ?
N2 C17 C18 120.65(17) . . ?
C18 C17 C8 125.76(17) . . ?
C28 C29 H29 120.5 . . ?
C28 C29 C30 118.9(2) . . ?
C30 C29 H29 120.5 . . ?
O4 C38 N5 127.18(18) . . ?
O4 C38 C35 126.93(17) . . ?
N5 C38 C35 105.88(15) . . ?
O11 C86 N16 124.54(19) . . ?
O11 C86 C81 127.28(18) . . ?
N16 C86 C81 108.18(16) . . ?
N8 C31 C32 108.07(16) . . ?
O6 C31 N8 123.87(18) . . ?
O6 C31 C32 128.03(18) . . ?
C79 C80 C81 103.96(15) . . ?
C79 C80 H80 110.9 . . ?
C79 C80 C87 115.58(17) . . ?
C81 C80 H80 110.9 . . ?
C87 C80 C81 104.17(15) . . ?
C87 C80 H80 110.9 . . ?
C60 C59 C61 104.83(15) . . ?
C60 C59 H59 110.7 . . ?
C60 C59 C56 113.96(15) . . ?
C61 C59 H59 110.7 . . ?
C61 C59 C56 105.65(14) . . ?
C56 C59 H59 110.7 . . ?
C44 C43 N5 119.21(18) . . ?
C44 C43 C48 120.7(2) . . ?
C48 C43 N5 120.08(19) . . ?
N15 C87 C80 100.57(14) . . ?
N15 C87 H87 108.8 . . ?
N15 C87 C88 101.13(17) . . ?
C80 C87 H87 108.8 . . ?
C88 C87 C80 126.93(18) . . ?
C88 C87 H87 108.8 . . ?
O2 C16 N4 124.55(19) . . ?
O2 C16 C9 127.42(18) . . ?
N4 C16 C9 107.99(15) . . ?
N7 C39 C32 101.18(14) . . ?
N7 C39 H39 108.9 . . ?
N7 C39 C40 100.91(16) . . ?
C32 C39 H39 108.9 . . ?
C40 C39 C32 126.32(18) . . ?
C40 C39 H39 108.9 . . ?
C92 C91 N13 120.87(18) . . ?
C96 C91 N13 119.13(18) . . ?
C96 C91 C92 120.0(2) . . ?
C3 C4 N1 120.91(18) . . ?
C5 C4 N1 119.09(18) . . ?
C5 C4 C3 120.0(2) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N3 C12 C10 100.37(14) . . ?
N3 C12 H12 109.0 . . ?
N3 C12 C13 100.65(16) . . ?
C10 C12 H12 109.0 . . ?
C13 C12 C10 127.01(19) . . ?
C13 C12 H12 109.0 . . ?
N11 C62 C61 101.33(14) . . ?
N11 C62 H62 108.8 . . ?
N11 C62 C63 101.12(16) . . ?
C61 C62 H62 108.8 . . ?
C63 C62 C61 126.48(18) . . ?
C63 C62 H62 108.8 . . ?
C75 C76 N16 118.68(19) . . ?
C77 C76 N16 121.09(19) . . ?
C77 C76 C75 120.2(2) . . ?
C67 C68 H68 120.3 . . ?
C67 C68 C69 119.3(2) . . ?
C69 C68 H68 120.3 . . ?
C83 C84 H84A 109.5 . . ?
C83 C84 H84B 109.5 . . ?
C83 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
N11 C56 C57 110.93(14) . . ?
N11 C56 C55 113.77(15) . . ?
N11 C56 C59 101.64(14) . . ?
C57 C56 C55 100.31(15) . . ?
C57 C56 C59 120.35(15) . . ?
C55 C56 C59 110.40(14) . . ?
N12 C66 C61 108.50(16) . . ?
O9 C66 N12 124.01(18) . . ?
O9 C66 C61 127.46(18) . . ?
C52 C51 H51 120.2 . . ?
C50 C51 C52 119.6(2) . . ?
C50 C51 H51 120.2 . . ?
C52 C53 H53 120.5 . . ?
C54 C53 C52 119.0(2) . . ?
C54 C53 H53 120.5 . . ?
C19 C20 H20 119.9 . . ?
C21 C20 C19 120.2(2) . . ?
C21 C20 H20 119.9 . . ?
C43 C44 H44 120.4 . . ?
C43 C44 C45 119.3(2) . . ?
C45 C44 H44 120.4 . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N11 C65 H65A 111.4 . . ?
N11 C65 H65B 111.4 . . ?
N11 C65 C64 101.93(18) . . ?
H65A C65 H65B 109.2 . . ?
C64 C65 H65A 111.4 . . ?
C64 C65 H65B 111.4 . . ?
C19 C24 H24 120.6 . . ?
C19 C24 C23 118.8(2) . . ?
C23 C24 H24 120.6 . . ?
C76 C75 H75 120.2 . . ?
C76 C75 C74 119.6(2) . . ?
C74 C75 H75 120.2 . . ?
C4 C3 H3 120.5 . . ?
C4 C3 C2 119.0(2) . . ?
C2 C3 H3 120.5 . . ?
C43 C48 H48 120.6 . . ?
C43 C48 C47 118.8(2) . . ?
C47 C48 H48 120.6 . . ?
C51 C50 H50 119.7 . . ?
C49 C50 C51 120.7(2) . . ?
C49 C50 H50 119.7 . . ?
C91 C92 H92 120.6 . . ?
C93 C92 C91 118.9(2) . . ?
C93 C92 H92 120.6 . . ?
C28 C27 H27 120.5 . . ?
C28 C27 C26 119.0(2) . . ?
C26 C27 H27 120.5 . . ?
N7 C42 H42A 111.4 . . ?
N7 C42 H42B 111.4 . . ?
N7 C42 C41 101.84(17) . . ?
H42A C42 H42B 109.3 . . ?
C41 C42 H42A 111.4 . . ?
C41 C42 H42B 111.4 . . ?
C87 C88 H88A 111.2 . . ?
C87 C88 H88B 111.2 . . ?
C87 C88 C89 102.77(18) . . ?
H88A C88 H88B 109.1 . . ?
C89 C88 H88A 111.2 . . ?
C89 C88 H88B 111.2 . . ?
C67 C72 H72 120.3 . . ?
C71 C72 C67 119.3(2) . . ?
C71 C72 H72 120.3 . . ?
N15 C90 H90A 111.3 . . ?
N15 C90 H90B 111.3 . . ?
N15 C90 C89 102.39(17) . . ?
H90A C90 H90B 109.2 . . ?
C89 C90 H90A 111.3 . . ?
C89 C90 H90B 111.3 . . ?
C53 C54 H54 119.4 . . ?
C49 C54 C53 121.1(2) . . ?
C49 C54 H54 119.4 . . ?
N3 C15 H15A 111.2 . . ?
N3 C15 H15B 111.2 . . ?
N3 C15 C14 102.69(18) . . ?
H15A C15 H15B 109.1 . . ?
C14 C15 H15A 111.2 . . ?
C14 C15 H15B 111.2 . . ?
C50 C49 C54 119.5(2) . . ?
C50 C49 H49 120.3 . . ?
C54 C49 H49 120.3 . . ?
C92 C93 H93 119.3 . . ?
C94 C93 C92 121.4(2) . . ?
C94 C93 H93 119.3 . . ?
C44 C45 H45 119.8 . . ?
C46 C45 C44 120.3(2) . . ?
C46 C45 H45 119.8 . . ?
C3 C2 H2 119.6 . . ?
C1 C2 C3 120.8(2) . . ?
C1 C2 H2 119.6 . . ?
C91 C96 H96 120.1 . . ?
C95 C96 C91 119.8(2) . . ?
C95 C96 H96 120.1 . . ?
C20 C21 H21 120.1 . . ?
C22 C21 C20 119.8(2) . . ?
C22 C21 H21 120.1 . . ?
C29 C30 H30 119.9 . . ?
C25 C30 C29 120.1(2) . . ?
C25 C30 H30 119.9 . . ?
C2 C1 H1 120.3 . . ?
C6 C1 C2 119.5(2) . . ?
C6 C1 H1 120.3 . . ?
C12 C13 H13A 111.3 . . ?
C12 C13 H13B 111.3 . . ?
C12 C13 C14 102.25(18) . . ?
H13A C13 H13B 109.2 . . ?
C14 C13 H13A 111.3 . . ?
C14 C13 H13B 111.3 . . ?
C88 C89 C90 106.43(17) . . ?
C88 C89 H89A 110.4 . . ?
C88 C89 H89B 110.4 . . ?
C90 C89 H89A 110.4 . . ?
C90 C89 H89B 110.4 . . ?
H89A C89 H89B 108.6 . . ?
C62 C63 H63A 111.4 . . ?
C62 C63 H63B 111.4 . . ?
C62 C63 C64 102.01(18) . . ?
H63A C63 H63B 109.2 . . ?
C64 C63 H63A 111.4 . . ?
C64 C63 H63B 111.4 . . ?
C48 C47 H47 119.4 . . ?
C46 C47 C48 121.2(2) . . ?
C46 C47 H47 119.4 . . ?
C39 C40 H40A 111.3 . . ?
C39 C40 H40B 111.3 . . ?
C39 C40 C41 102.16(18) . . ?
H40A C40 H40B 109.2 . . ?
C41 C40 H40A 111.3 . . ?
C41 C40 H40B 111.3 . . ?
C68 C69 H69 119.9 . . ?
C70 C69 C68 120.3(2) . . ?
C70 C69 H69 119.9 . . ?
C15 C14 H14A 110.5 . . ?
C15 C14 H14B 110.5 . . ?
C13 C14 C15 106.25(17) . . ?
C13 C14 H14A 110.5 . . ?
C13 C14 H14B 110.5 . . ?
H14A C14 H14B 108.7 . . ?
C93 C94 H94 120.4 . . ?
C95 C94 C93 119.2(2) . . ?
C95 C94 H94 120.4 . . ?
C45 C46 H46 120.2 . . ?
C47 C46 C45 119.7(2) . . ?
C47 C46 H46 120.2 . . ?
C69 C70 H70 120.0 . . ?
C71 C70 C69 120.0(2) . . ?
C71 C70 H70 120.0 . . ?
C4 C5 H5 120.0 . . ?
C4 C5 C6 120.0(2) . . ?
C6 C5 H5 120.0 . . ?
C27 C26 H26 119.8 . . ?
C25 C26 C27 120.4(2) . . ?
C25 C26 H26 119.8 . . ?
C30 C25 H25 119.8 . . ?
C26 C25 C30 120.3(2) . . ?
C26 C25 H25 119.8 . . ?
C96 C95 H95 119.6 . . ?
C94 C95 C96 120.8(2) . . ?
C94 C95 H95 119.6 . . ?
C21 C22 H22 119.9 . . ?
C21 C22 C23 120.2(2) . . ?
C23 C22 H22 119.9 . . ?
C24 C23 H23 119.7 . . ?
C22 C23 C24 120.6(2) . . ?
C22 C23 H23 119.7 . . ?
C42 C41 C40 106.24(17) . . ?
C42 C41 H41A 110.5 . . ?
C42 C41 H41B 110.5 . . ?
C40 C41 H41A 110.5 . . ?
C40 C41 H41B 110.5 . . ?
H41A C41 H41B 108.7 . . ?
C1 C6 C5 120.6(2) . . ?
C1 C6 H6 119.7 . . ?
C5 C6 H6 119.7 . . ?
C72 C71 H71 119.8 . . ?
C70 C71 C72 120.5(2) . . ?
C70 C71 H71 119.8 . . ?
C75 C74 H74 119.8 . . ?
C73 C74 C75 120.3(3) . . ?
C73 C74 H74 119.8 . . ?
C65 C64 C63 106.26(18) . . ?
C65 C64 H64A 110.5 . . ?
C65 C64 H64B 110.5 . . ?
C63 C64 H64A 110.5 . . ?
C63 C64 H64B 110.5 . . ?
H64A C64 H64B 108.7 . . ?
C74 C73 H73 120.1 . . ?
C74 C73 C78 119.9(3) . . ?
C78 C73 H73 120.1 . . ?
C76 C77 H77 120.4 . . ?
C76 C77 C78 119.3(3) . . ?
C78 C77 H77 120.4 . . ?
C73 C78 C77 120.6(3) . . ?
C73 C78 H78 119.7 . . ?
C77 C78 H78 119.7 . . ?
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
O7 C55 1.216(2) . ?
O4 C38 1.219(2) . ?
O12 C85 1.218(2) . ?
O5 C34 1.206(2) . ?
O11 C86 1.203(2) . ?
O2 C16 1.206(2) . ?
O3 C11 1.204(2) . ?
O8 C60 1.205(2) . ?
O10 C79 1.203(2) . ?
O1 C7 1.217(2) . ?
N8 C28 1.439(2) . ?
N8 C34 1.390(2) . ?
N8 C31 1.397(2) . ?
N12 C67 1.437(2) . ?
N12 C60 1.393(2) . ?
N12 C66 1.392(2) . ?
O6 C31 1.202(2) . ?
N15 C82 1.451(2) . ?
N15 C87 1.459(2) . ?
N15 C90 1.455(2) . ?
O9 C66 1.202(2) . ?
N4 C19 1.436(2) . ?
N4 C11 1.401(2) . ?
N4 C16 1.393(2) . ?
N3 C8 1.450(2) . ?
N3 C12 1.462(2) . ?
N3 C15 1.455(2) . ?
N16 C79 1.401(2) . ?
N16 C86 1.391(2) . ?
N16 C76 1.440(3) . ?
N11 C62 1.463(2) . ?
N11 C56 1.458(2) . ?
N11 C65 1.463(2) . ?
N6 N5 1.420(2) . ?
N6 C36 1.279(2) . ?
N14 N13 1.418(2) . ?
N14 C83 1.277(2) . ?
N7 C35 1.454(2) . ?
N7 C39 1.459(2) . ?
N7 C42 1.460(2) . ?
N13 C85 1.360(2) . ?
N13 C91 1.419(2) . ?
N2 N1 1.420(2) . ?
N2 C17 1.276(2) . ?
N9 N10 1.417(2) . ?
N9 C52 1.416(2) . ?
N9 C55 1.360(2) . ?
N10 C57 1.275(2) . ?
N1 C7 1.360(2) . ?
N1 C4 1.416(2) . ?
N5 C38 1.359(2) . ?
N5 C43 1.422(2) . ?
C28 C29 1.377(3) . ?
C28 C27 1.377(3) . ?
C83 C82 1.506(2) . ?
C83 C84 1.491(3) . ?
C34 C33 1.505(3) . ?
C36 C35 1.511(3) . ?
C36 C37 1.488(3) . ?
C9 H9 0.9800 . ?
C9 C10 1.543(3) . ?
C9 C8 1.571(3) . ?
C9 C16 1.502(3) . ?
C67 C68 1.376(3) . ?
C67 C72 1.378(3) . ?
C57 C56 1.506(3) . ?
C57 C58 1.493(3) . ?
C10 H10 0.9800 . ?
C10 C11 1.510(3) . ?
C10 C12 1.521(3) . ?
C82 C85 1.536(3) . ?
C82 C81 1.574(2) . ?
C19 C20 1.379(3) . ?
C19 C24 1.373(3) . ?
C79 C80 1.512(3) . ?
C52 C51 1.385(3) . ?
C52 C53 1.386(3) . ?
C32 H32 0.9800 . ?
C32 C33 1.540(3) . ?
C32 C31 1.514(3) . ?
C32 C39 1.525(3) . ?
C60 C59 1.507(3) . ?
C33 H33 0.9800 . ?
C33 C35 1.569(2) . ?
C35 C38 1.533(3) . ?
C8 C7 1.541(3) . ?
C8 C17 1.510(2) . ?
C55 C56 1.536(2) . ?
C61 H61 0.9800 . ?
C61 C59 1.544(3) . ?
C61 C62 1.526(3) . ?
C61 C66 1.511(3) . ?
C81 H81 0.9800 . ?
C81 C86 1.508(3) . ?
C81 C80 1.543(3) . ?
C17 C18 1.489(3) . ?
C29 H29 0.9300 . ?
C29 C30 1.380(3) . ?
C80 H80 0.9800 . ?
C80 C87 1.521(3) . ?
C59 H59 0.9800 . ?
C59 C56 1.566(3) . ?
C43 C44 1.381(3) . ?
C43 C48 1.382(3) . ?
C87 H87 0.9800 . ?
C87 C88 1.520(3) . ?
C39 H39 0.9800 . ?
C39 C40 1.517(3) . ?
C91 C92 1.386(3) . ?
C91 C96 1.383(3) . ?
C4 C3 1.383(3) . ?
C4 C5 1.377(3) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C12 H12 0.9800 . ?
C12 C13 1.520(3) . ?
C62 H62 0.9800 . ?
C62 C63 1.517(3) . ?
C76 C75 1.369(3) . ?
C76 C77 1.365(3) . ?
C68 H68 0.9300 . ?
C68 C69 1.382(3) . ?
C84 H84A 0.9600 . ?
C84 H84B 0.9600 . ?
C84 H84C 0.9600 . ?
C51 H51 0.9300 . ?
C51 C50 1.383(3) . ?
C53 H53 0.9300 . ?
C53 C54 1.385(3) . ?
C20 H20 0.9300 . ?
C20 C21 1.375(3) . ?
C44 H44 0.9300 . ?
C44 C45 1.386(3) . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C65 H65A 0.9700 . ?
C65 H65B 0.9700 . ?
C65 C64 1.533(3) . ?
C24 H24 0.9300 . ?
C24 C23 1.387(3) . ?
C75 H75 0.9300 . ?
C75 C74 1.380(4) . ?
C3 H3 0.9300 . ?
C3 C2 1.388(3) . ?
C48 H48 0.9300 . ?
C48 C47 1.384(3) . ?
C50 H50 0.9300 . ?
C50 C49 1.371(4) . ?
C92 H92 0.9300 . ?
C92 C93 1.384(3) . ?
C27 H27 0.9300 . ?
C27 C26 1.379(3) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C42 C41 1.535(3) . ?
C88 H88A 0.9700 . ?
C88 H88B 0.9700 . ?
C88 C89 1.536(3) . ?
C72 H72 0.9300 . ?
C72 C71 1.376(3) . ?
C90 H90A 0.9700 . ?
C90 H90B 0.9700 . ?
C90 C89 1.539(3) . ?
C54 H54 0.9300 . ?
C54 C49 1.376(4) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C14 1.539(3) . ?
C49 H49 0.9300 . ?
C93 H93 0.9300 . ?
C93 C94 1.373(4) . ?
C45 H45 0.9300 . ?
C45 C46 1.377(4) . ?
C2 H2 0.9300 . ?
C2 C1 1.372(3) . ?
C96 H96 0.9300 . ?
C96 C95 1.379(3) . ?
C21 H21 0.9300 . ?
C21 C22 1.365(4) . ?
C30 H30 0.9300 . ?
C30 C25 1.379(4) . ?
C1 H1 0.9300 . ?
C1 C6 1.369(3) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.537(3) . ?
C89 H89A 0.9700 . ?
C89 H89B 0.9700 . ?
C63 H63A 0.9700 . ?
C63 H63B 0.9700 . ?
C63 C64 1.546(3) . ?
C47 H47 0.9300 . ?
C47 C46 1.366(4) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C40 C41 1.546(3) . ?
C69 H69 0.9300 . ?
C69 C70 1.373(4) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C94 H94 0.9300 . ?
C94 C95 1.372(4) . ?
C46 H46 0.9300 . ?
C70 H70 0.9300 . ?
C70 C71 1.370(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.377(3) . ?
C26 H26 0.9300 . ?
C26 C25 1.366(4) . ?
C25 H25 0.9300 . ?
C95 H95 0.9300 . ?
C22 H22 0.9300 . ?
C22 C23 1.371(4) . ?
C23 H23 0.9300 . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C6 H6 0.9300 . ?
C71 H71 0.9300 . ?
C74 H74 0.9300 . ?
C74 C73 1.350(4) . ?
C64 H64A 0.9700 . ?
C64 H64B 0.9700 . ?
C73 H73 0.9300 . ?
C73 C78 1.364(5) . ?
C77 H77 0.9300 . ?
C77 C78 1.375(4) . ?
C78 H78 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
O7 C55 C56 N11 -64.7(2) . . . . ?
O7 C55 C56 C57 176.84(19) . . . . ?
O7 C55 C56 C59 48.8(3) . . . . ?
O5 C34 C33 C32 -169.40(19) . . . . ?
O5 C34 C33 C35 75.7(2) . . . . ?
O8 C60 C59 C61 169.9(2) . . . . ?
O8 C60 C59 C56 -75.0(3) . . . . ?
O10 C79 C80 C81 -170.3(2) . . . . ?
O10 C79 C80 C87 -56.8(3) . . . . ?
N8 C28 C29 C30 -177.64(19) . . . . ?
N8 C28 C27 C26 177.6(2) . . . . ?
N8 C34 C33 C32 11.49(19) . . . . ?
N8 C34 C33 C35 -103.41(18) . . . . ?
N12 C67 C68 C69 -179.96(19) . . . . ?
N12 C67 C72 C71 -179.9(2) . . . . ?
N12 C60 C59 C61 -9.96(19) . . . . ?
N12 C60 C59 C56 105.07(18) . . . . ?
N15 C82 C85 O12 61.0(3) . . . . ?
N15 C82 C85 N13 -120.48(17) . . . . ?
N15 C82 C81 C86 100.76(17) . . . . ?
N15 C82 C81 C80 -13.84(18) . . . . ?
N15 C87 C88 C89 -36.8(2) . . . . ?
N15 C90 C89 C88 10.5(2) . . . . ?
N4 C19 C20 C21 -179.11(19) . . . . ?
N4 C19 C24 C23 178.3(2) . . . . ?
N3 C8 C7 O1 -59.4(3) . . . . ?
N3 C8 C7 N1 121.23(17) . . . . ?
N3 C8 C17 N2 -124.04(18) . . . . ?
N3 C8 C17 C18 48.8(2) . . . . ?
N3 C12 C13 C14 39.6(2) . . . . ?
N3 C15 C14 C13 -6.3(3) . . . . ?
N16 C79 C80 C81 11.4(2) . . . . ?
N16 C79 C80 C87 124.88(17) . . . . ?
N16 C76 C75 C74 -177.0(2) . . . . ?
N16 C76 C77 C78 177.6(3) . . . . ?
N11 C62 C63 C64 37.9(2) . . . . ?
N11 C65 C64 C63 -15.2(3) . . . . ?
N6 N5 C38 O4 178.47(18) . . . . ?
N6 N5 C38 C35 -0.9(2) . . . . ?
N6 N5 C43 C44 -28.6(3) . . . . ?
N6 N5 C43 C48 150.50(18) . . . . ?
N6 C36 C35 N7 119.10(18) . . . . ?
N6 C36 C35 C33 -122.65(19) . . . . ?
N6 C36 C35 C38 -2.2(2) . . . . ?
N14 N13 C85 O12 178.93(19) . . . . ?
N14 N13 C85 C82 0.4(2) . . . . ?
N14 N13 C91 C92 156.65(18) . . . . ?
N14 N13 C91 C96 -23.3(3) . . . . ?
N14 C83 C82 N15 123.37(17) . . . . ?
N14 C83 C82 C85 -0.57(19) . . . . ?
N14 C83 C82 C81 -119.16(18) . . . . ?
N7 C35 C38 O4 63.6(2) . . . . ?
N7 C35 C38 N5 -116.99(17) . . . . ?
N7 C39 C40 C41 -37.9(2) . . . . ?
N7 C42 C41 C40 13.9(3) . . . . ?
N13 N14 C83 C82 0.8(2) . . . . ?
N13 N14 C83 C84 173.46(16) . . . . ?
N13 C91 C92 C93 179.84(19) . . . . ?
N13 C91 C96 C95 178.6(2) . . . . ?
N2 N1 C7 O1 179.3(2) . . . . ?
N2 N1 C7 C8 -1.3(2) . . . . ?
N2 N1 C4 C3 -147.1(2) . . . . ?
N2 N1 C4 C5 32.0(3) . . . . ?
N9 N10 C57 C56 -1.6(2) . . . . ?
N9 N10 C57 C58 -175.70(18) . . . . ?
N9 C52 C51 C50 -179.72(19) . . . . ?
N9 C52 C53 C54 -179.77(19) . . . . ?
N9 C55 C56 N11 114.97(17) . . . . ?
N9 C55 C56 C57 -3.51(18) . . . . ?
N9 C55 C56 C59 -131.51(16) . . . . ?
N10 N9 C52 C51 24.5(3) . . . . ?
N10 N9 C52 C53 -155.00(18) . . . . ?
N10 N9 C55 O7 -177.33(19) . . . . ?
N10 N9 C55 C56 3.0(2) . . . . ?
N10 C57 C56 N11 -117.37(18) . . . . ?
N10 C57 C56 C55 3.2(2) . . . . ?
N10 C57 C56 C59 124.32(19) . . . . ?
N1 N2 C17 C8 0.0(2) . . . . ?
N1 N2 C17 C18 -173.18(17) . . . . ?
N1 C4 C3 C2 178.5(2) . . . . ?
N1 C4 C5 C6 -177.3(2) . . . . ?
N5 N6 C36 C35 1.7(2) . . . . ?
N5 N6 C36 C37 175.57(17) . . . . ?
N5 C43 C44 C45 178.66(19) . . . . ?
N5 C43 C48 C47 179.98(19) . . . . ?
C28 N8 C34 O5 -5.7(3) . . . . ?
C28 N8 C34 C33 173.47(16) . . . . ?
C28 N8 C31 O6 -0.5(3) . . . . ?
C28 N8 C31 C32 177.71(16) . . . . ?
C28 C29 C30 C25 0.0(4) . . . . ?
C28 C27 C26 C25 0.1(4) . . . . ?
C83 N14 N13 C85 -0.8(2) . . . . ?
C83 N14 N13 C91 -179.58(17) . . . . ?
C83 C82 C85 O12 -178.4(2) . . . . ?
C83 C82 C85 N13 0.06(18) . . . . ?
C83 C82 C81 C86 -22.0(2) . . . . ?
C83 C82 C81 C80 -136.57(17) . . . . ?
C34 N8 C28 C29 66.2(3) . . . . ?
C34 N8 C28 C27 -111.8(2) . . . . ?
C34 N8 C31 O6 178.04(19) . . . . ?
C34 N8 C31 C32 -3.7(2) . . . . ?
C34 C33 C35 N7 103.06(17) . . . . ?
C34 C33 C35 C36 -19.6(2) . . . . ?
C34 C33 C35 C38 -135.08(16) . . . . ?
C36 N6 N5 C38 -0.5(2) . . . . ?
C36 N6 N5 C43 179.21(17) . . . . ?
C36 C35 C38 O4 -177.67(19) . . . . ?
C36 C35 C38 N5 1.74(18) . . . . ?
C9 C10 C11 O3 169.2(2) . . . . ?
C9 C10 C11 N4 -13.74(19) . . . . ?
C9 C10 C12 N3 -37.73(18) . . . . ?
C9 C10 C12 C13 -149.65(19) . . . . ?
C9 C8 C7 O1 55.0(3) . . . . ?
C9 C8 C7 N1 -124.38(16) . . . . ?
C9 C8 C17 N2 118.52(19) . . . . ?
C9 C8 C17 C18 -68.7(2) . . . . ?
C67 N12 C60 O8 4.4(3) . . . . ?
C67 N12 C60 C59 -175.74(16) . . . . ?
C67 N12 C66 O9 0.8(3) . . . . ?
C67 N12 C66 C61 -177.26(16) . . . . ?
C67 C68 C69 C70 -0.5(3) . . . . ?
C67 C72 C71 C70 0.3(4) . . . . ?
C10 C9 C8 N3 8.09(18) . . . . ?
C10 C9 C8 C7 -115.22(16) . . . . ?
C10 C9 C8 C17 130.62(17) . . . . ?
C10 C9 C16 O2 170.89(19) . . . . ?
C10 C9 C16 N4 -11.6(2) . . . . ?
C10 C12 C13 C14 151.4(2) . . . . ?
C82 N15 C87 C80 -47.27(19) . . . . ?
C82 N15 C87 C88 -178.55(16) . . . . ?
C82 N15 C90 C89 -162.04(18) . . . . ?
C82 C81 C86 O11 73.4(2) . . . . ?
C82 C81 C86 N16 -106.32(17) . . . . ?
C82 C81 C80 C79 108.34(16) . . . . ?
C82 C81 C80 C87 -13.11(19) . . . . ?
C19 N4 C11 O3 1.3(3) . . . . ?
C19 N4 C11 C10 -175.93(16) . . . . ?
C19 N4 C16 O2 3.7(3) . . . . ?
C19 N4 C16 C9 -173.96(16) . . . . ?
C19 C20 C21 C22 0.7(3) . . . . ?
C19 C24 C23 C22 1.0(4) . . . . ?
C79 N16 C86 O11 179.07(18) . . . . ?
C79 N16 C86 C81 -1.2(2) . . . . ?
C79 N16 C76 C75 -64.6(3) . . . . ?
C79 N16 C76 C77 116.5(3) . . . . ?
C79 C80 C87 N15 -78.47(19) . . . . ?
C79 C80 C87 C88 34.2(3) . . . . ?
C52 N9 N10 C57 178.84(17) . . . . ?
C52 N9 C55 O7 2.8(3) . . . . ?
C52 N9 C55 C56 -176.85(18) . . . . ?
C52 C51 C50 C49 -0.6(3) . . . . ?
C52 C53 C54 C49 -0.4(3) . . . . ?
C32 C33 C35 N7 -11.42(17) . . . . ?
C32 C33 C35 C36 -134.12(17) . . . . ?
C32 C33 C35 C38 110.44(16) . . . . ?
C32 C39 C40 C41 -150.7(2) . . . . ?
C60 N12 C67 C68 -66.8(3) . . . . ?
C60 N12 C67 C72 112.5(2) . . . . ?
C60 N12 C66 O9 179.4(2) . . . . ?
C60 N12 C66 C61 1.3(2) . . . . ?
C60 C59 C56 N11 -98.79(17) . . . . ?
C60 C59 C56 C57 24.1(2) . . . . ?
C60 C59 C56 C55 140.16(16) . . . . ?
C33 C32 C31 N8 10.6(2) . . . . ?
C33 C32 C31 O6 -171.3(2) . . . . ?
C33 C32 C39 N7 34.93(18) . . . . ?
C33 C32 C39 C40 147.5(2) . . . . ?
C33 C35 C38 O4 -50.6(2) . . . . ?
C33 C35 C38 N5 128.86(16) . . . . ?
C11 N4 C19 C20 -61.1(3) . . . . ?
C11 N4 C19 C24 120.0(2) . . . . ?
C11 N4 C16 O2 -179.33(19) . . . . ?
C11 N4 C16 C9 3.0(2) . . . . ?
C11 C10 C12 N3 75.25(19) . . . . ?
C11 C10 C12 C13 -36.7(3) . . . . ?
C35 N7 C39 C32 -45.37(18) . . . . ?
C35 N7 C39 C40 -176.13(16) . . . . ?
C35 N7 C42 C41 -164.71(18) . . . . ?
C8 N3 C12 C10 46.53(19) . . . . ?
C8 N3 C12 C13 177.61(16) . . . . ?
C8 N3 C15 C14 160.80(18) . . . . ?
C8 C9 C10 C11 -103.75(16) . . . . ?
C8 C9 C10 C12 18.51(19) . . . . ?
C8 C9 C16 O2 -74.7(3) . . . . ?
C8 C9 C16 N4 102.88(17) . . . . ?
C55 N9 N10 C57 -1.1(2) . . . . ?
C55 N9 C52 C51 -155.6(2) . . . . ?
C55 N9 C52 C53 24.9(3) . . . . ?
C85 N13 C91 C92 -21.9(3) . . . . ?
C85 N13 C91 C96 158.2(2) . . . . ?
C85 C82 C81 C86 -136.20(16) . . . . ?
C85 C82 C81 C80 109.20(16) . . . . ?
C7 N1 C4 C3 29.0(3) . . . . ?
C7 N1 C4 C5 -151.9(2) . . . . ?
C7 C8 C17 N2 -0.7(2) . . . . ?
C7 C8 C17 C18 172.06(18) . . . . ?
C61 C59 C56 N11 15.75(17) . . . . ?
C61 C59 C56 C57 138.66(16) . . . . ?
C61 C59 C56 C55 -105.29(17) . . . . ?
C61 C62 C63 C64 151.1(2) . . . . ?
C81 C82 C85 O12 -52.4(3) . . . . ?
C81 C82 C85 N13 126.14(16) . . . . ?
C81 C80 C87 N15 34.91(18) . . . . ?
C81 C80 C87 C88 147.6(2) . . . . ?
C17 N2 N1 C7 0.8(2) . . . . ?
C17 N2 N1 C4 177.63(17) . . . . ?
C17 C8 C7 O1 -179.4(2) . . . . ?
C17 C8 C7 N1 1.16(19) . . . . ?
C29 C28 C27 C26 -0.4(3) . . . . ?
C29 C30 C25 C26 -0.3(4) . . . . ?
C38 N5 C43 C44 151.0(2) . . . . ?
C38 N5 C43 C48 -29.9(3) . . . . ?
C86 N16 C79 O10 174.92(19) . . . . ?
C86 N16 C79 C80 -6.7(2) . . . . ?
C86 N16 C76 C75 110.3(2) . . . . ?
C86 N16 C76 C77 -68.6(3) . . . . ?
C86 C81 C80 C79 -11.72(19) . . . . ?
C86 C81 C80 C87 -133.16(16) . . . . ?
C31 N8 C28 C29 -115.3(2) . . . . ?
C31 N8 C28 C27 66.6(3) . . . . ?
C31 N8 C34 O5 175.75(19) . . . . ?
C31 N8 C34 C33 -5.1(2) . . . . ?
C31 C32 C33 C34 -13.11(18) . . . . ?
C31 C32 C33 C35 107.03(16) . . . . ?
C31 C32 C39 N7 -78.59(19) . . . . ?
C31 C32 C39 C40 34.0(3) . . . . ?
C80 C81 C86 O11 -171.94(19) . . . . ?
C80 C81 C86 N16 8.35(19) . . . . ?
C80 C87 C88 C89 -149.3(2) . . . . ?
C59 C61 C62 N11 -32.92(18) . . . . ?
C59 C61 C62 C63 -146.1(2) . . . . ?
C59 C61 C66 N12 -7.5(2) . . . . ?
C59 C61 C66 O9 174.5(2) . . . . ?
C43 N5 C38 O4 -1.2(3) . . . . ?
C43 N5 C38 C35 179.42(18) . . . . ?
C43 C44 C45 C46 1.2(3) . . . . ?
C43 C48 C47 C46 1.5(4) . . . . ?
C87 N15 C82 C83 166.23(15) . . . . ?
C87 N15 C82 C85 -79.37(19) . . . . ?
C87 N15 C82 C81 38.25(18) . . . . ?
C87 N15 C90 C89 -35.5(2) . . . . ?
C87 C88 C89 C90 16.3(2) . . . . ?
C16 N4 C19 C20 115.6(2) . . . . ?
C16 N4 C19 C24 -63.4(2) . . . . ?
C16 N4 C11 O3 -175.63(19) . . . . ?
C16 N4 C11 C10 7.1(2) . . . . ?
C16 C9 C10 C11 15.04(19) . . . . ?
C16 C9 C10 C12 137.31(16) . . . . ?
C16 C9 C8 N3 -106.02(17) . . . . ?
C16 C9 C8 C7 130.66(16) . . . . ?
C16 C9 C8 C17 16.5(2) . . . . ?
C39 N7 C35 C36 164.06(15) . . . . ?
C39 N7 C35 C33 35.52(17) . . . . ?
C39 N7 C35 C38 -83.33(18) . . . . ?
C39 N7 C42 C41 -39.5(2) . . . . ?
C39 C32 C33 C34 -134.69(15) . . . . ?
C39 C32 C33 C35 -14.55(19) . . . . ?
C39 C32 C31 N8 123.99(17) . . . . ?
C39 C32 C31 O6 -57.9(3) . . . . ?
C39 C40 C41 C42 14.8(3) . . . . ?
C91 N13 C85 O12 -2.5(3) . . . . ?
C91 N13 C85 C82 179.01(18) . . . . ?
C91 C92 C93 C94 1.2(3) . . . . ?
C91 C96 C95 C94 1.9(4) . . . . ?
C4 N1 C7 O1 3.1(4) . . . . ?
C4 N1 C7 C8 -177.55(19) . . . . ?
C4 C3 C2 C1 -1.1(4) . . . . ?
C4 C5 C6 C1 -1.4(4) . . . . ?
C37 C36 C35 N7 -54.4(2) . . . . ?
C37 C36 C35 C33 63.8(2) . . . . ?
C37 C36 C35 C38 -175.73(18) . . . . ?
C12 N3 C8 C9 -34.11(18) . . . . ?
C12 N3 C8 C7 84.82(19) . . . . ?
C12 N3 C8 C17 -161.42(15) . . . . ?
C12 N3 C15 C14 33.0(2) . . . . ?
C12 C10 C11 O3 56.4(3) . . . . ?
C12 C10 C11 N4 -126.58(17) . . . . ?
C12 C13 C14 C15 -20.7(2) . . . . ?
C62 N11 C56 C57 -167.76(15) . . . . ?
C62 N11 C56 C55 80.04(18) . . . . ?
C62 N11 C56 C59 -38.63(17) . . . . ?
C62 N11 C65 C64 40.5(2) . . . . ?
C62 C61 C59 C60 131.31(15) . . . . ?
C62 C61 C59 C56 10.62(18) . . . . ?
C62 C61 C66 N12 -121.01(17) . . . . ?
C62 C61 C66 O9 61.0(3) . . . . ?
C62 C63 C64 C65 -13.9(3) . . . . ?
C76 N16 C79 O10 -9.7(3) . . . . ?
C76 N16 C79 C80 168.64(17) . . . . ?
C76 N16 C86 O11 3.7(3) . . . . ?
C76 N16 C86 C81 -176.60(16) . . . . ?
C76 C75 C74 C73 -0.6(4) . . . . ?
C76 C77 C78 C73 -0.6(6) . . . . ?
C68 C67 C72 C71 -0.6(4) . . . . ?
C68 C69 C70 C71 0.2(4) . . . . ?
C84 C83 C82 N15 -48.9(2) . . . . ?
C84 C83 C82 C85 -172.83(17) . . . . ?
C84 C83 C82 C81 68.6(2) . . . . ?
C56 N11 C62 C61 46.03(18) . . . . ?
C56 N11 C62 C63 177.13(15) . . . . ?
C56 N11 C65 C64 163.58(18) . . . . ?
C66 N12 C67 C68 111.7(2) . . . . ?
C66 N12 C67 C72 -69.0(3) . . . . ?
C66 N12 C60 O8 -174.26(19) . . . . ?
C66 N12 C60 C59 5.6(2) . . . . ?
C66 C61 C59 C60 10.33(19) . . . . ?
C66 C61 C59 C56 -110.37(15) . . . . ?
C66 C61 C62 N11 80.75(19) . . . . ?
C66 C61 C62 C63 -32.4(3) . . . . ?
C51 C52 C53 C54 0.7(3) . . . . ?
C51 C50 C49 C54 1.0(4) . . . . ?
C53 C52 C51 C50 -0.2(3) . . . . ?
C53 C54 C49 C50 -0.4(4) . . . . ?
C20 C19 C24 C23 -0.7(3) . . . . ?
C20 C21 C22 C23 -0.4(4) . . . . ?
C44 C43 C48 C47 -1.0(3) . . . . ?
C44 C45 C46 C47 -0.7(4) . . . . ?
C58 C57 C56 N11 56.5(2) . . . . ?
C58 C57 C56 C55 177.00(19) . . . . ?
C58 C57 C56 C59 -61.9(3) . . . . ?
C65 N11 C62 C61 178.55(16) . . . . ?
C65 N11 C62 C63 -50.35(19) . . . . ?
C65 N11 C56 C57 70.4(2) . . . . ?
C65 N11 C56 C55 -41.8(2) . . . . ?
C65 N11 C56 C59 -160.44(17) . . . . ?
C24 C19 C20 C21 -0.2(3) . . . . ?
C75 C76 C77 C78 -1.3(5) . . . . ?
C75 C74 C73 C78 -1.3(5) . . . . ?
C3 C4 C5 C6 1.8(4) . . . . ?
C3 C2 C1 C6 1.5(4) . . . . ?
C48 C43 C44 C45 -0.4(3) . . . . ?
C48 C47 C46 C45 -0.7(4) . . . . ?
C92 C91 C96 C95 -1.3(3) . . . . ?
C92 C93 C94 C95 -0.7(4) . . . . ?
C27 C28 C29 C30 0.4(3) . . . . ?
C27 C26 C25 C30 0.3(4) . . . . ?
C42 N7 C35 C36 -72.0(2) . . . . ?
C42 N7 C35 C33 159.50(17) . . . . ?
C42 N7 C35 C38 40.6(2) . . . . ?
C42 N7 C39 C32 -179.39(16) . . . . ?
C42 N7 C39 C40 49.8(2) . . . . ?
C72 C67 C68 C69 0.7(3) . . . . ?
C90 N15 C82 C83 -67.7(2) . . . . ?
C90 N15 C82 C85 46.7(2) . . . . ?
C90 N15 C82 C81 164.30(17) . . . . ?
C90 N15 C87 C80 177.76(16) . . . . ?
C90 N15 C87 C88 46.5(2) . . . . ?
C15 N3 C8 C9 -161.23(18) . . . . ?
C15 N3 C8 C7 -42.3(2) . . . . ?
C15 N3 C8 C17 71.5(2) . . . . ?
C15 N3 C12 C10 -177.75(17) . . . . ?
C15 N3 C12 C13 -46.7(2) . . . . ?
C93 C94 C95 C96 -0.9(4) . . . . ?
C2 C1 C6 C5 -0.2(4) . . . . ?
C96 C91 C92 C93 -0.2(3) . . . . ?
C21 C22 C23 C24 -0.5(4) . . . . ?
C69 C70 C71 C72 -0.1(4) . . . . ?
C5 C4 C3 C2 -0.5(3) . . . . ?
C74 C73 C78 C77 1.9(6) . . . . ?
C77 C76 C75 C74 1.9(4) . . . . ?
