#------------------------------------------------------------------------------
#$Date: 2021-09-06 13:53:30 +0300 (Mon, 06 Sep 2021) $
#$Revision: 268708 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/76/7707622.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_7707622
loop_
_publ_author_name
'Horii, Yoji'
'Damjanović, Marko'
'Katoh, Keiichi'
'Yamashita, Masahiro'
_publ_section_title
;
 Structural, magnetic and theoretical analyses of anionic and cationic
 phthalocyaninato-terbium(III) double-decker complexes: magnetic
 relaxation via higher ligand-field sublevels enhanced by
 oxidation.
;
_journal_issue                   28
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9719
_journal_page_last               9724
_journal_paper_doi               10.1039/d1dt00775k
_journal_volume                  50
_journal_year                    2021
_chemical_formula_sum            'C144 H196 N17 O16 Tb'
_chemical_formula_weight         2580.09
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-05-24 deposited with the CCDC.	2021-06-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.534(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.6206(4)
_cell_length_b                   30.5969(5)
_cell_length_c                   23.4609(5)
_cell_measurement_reflns_used    60761
_cell_measurement_temperature    263
_cell_measurement_theta_max      31.5580
_cell_measurement_theta_min      1.5980
_cell_volume                     14503.2(5)
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics
'Yadokari-XG 2009 (Wakita Nemoto et al., 2009)'
_computing_publication_material
'Yadokari-XG 2009 (Wakita,Nemoto et al., 2009)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      263
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0859
_diffrn_reflns_av_unetI/netI     0.0597
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            159866
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_min         1.599
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.552
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.63002
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.182
_exptl_crystal_description       prism
_exptl_crystal_F_000             5488
_exptl_crystal_size_max          0.144
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.650
_refine_diff_density_min         -1.333
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1730
_refine_ls_number_reflns         33311
_refine_ls_number_restraints     298
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0930
_refine_ls_R_factor_gt           0.0608
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0857P)²+6.3402P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1487
_refine_ls_wR_factor_ref         0.1688
_reflns_Friedel_coverage         0.000
_reflns_number_gt                23318
_reflns_number_total             33311
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt00775k2.cif
_cod_data_source_block           2c-1@263K
_cod_depositor_comments
'Adding full bibliography for 7707620--7707622.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7707622
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
Tb1 Tb 0.23470(2) 0.25469(2) 0.69561(2) 0.03740(6) Uani 1 1 d . . . . .
N1 N 0.17211(14) 0.29087(9) 0.75953(12) 0.0410(7) Uani 1 1 d . . . . .
O1 O 0.50108(15) 0.44926(10) 0.74059(18) 0.0830(10) Uani 1 1 d . . . . .
O2 O 0.17706(14) 0.50802(9) 0.58573(15) 0.0688(8) Uani 1 1 d . . . . .
N2 N 0.30745(14) 0.26788(10) 0.62757(13) 0.0446(7) Uani 1 1 d . . . . .
N3 N 0.20538(13) 0.20193(9) 0.76398(13) 0.0417(7) Uani 1 1 d . . . . .
N4 N 0.34847(16) 0.19477(10) 0.61596(14) 0.0516(8) Uani 1 1 d . . . . .
N5 N 0.29483(14) 0.14969(9) 0.77285(13) 0.0448(7) Uani 1 1 d . . . . .
N6 N 0.12899(15) 0.15960(9) 0.63492(13) 0.0457(7) Uani 1 1 d . . . . .
N7 N 0.07682(14) 0.31151(9) 0.62965(13) 0.0441(7) Uani 1 1 d . . . . .
N8 N 0.21919(15) 0.36396(10) 0.76669(14) 0.0474(7) Uani 1 1 d . . . . .
N9 N 0.30108(13) 0.31116(9) 0.75116(13) 0.0440(7) Uani 1 1 d . . . . .
N10 N 0.09948(14) 0.23129(10) 0.77532(13) 0.0433(7) Uani 1 1 d . . . . .
O3 O 0.05857(13) 0.48813(9) 0.58130(15) 0.0663(8) Uani 1 1 d . . . . .
N11 N 0.19501(14) 0.31631(9) 0.63213(13) 0.0424(7) Uani 1 1 d . . . . .
N12 N 0.23754(14) 0.19020(9) 0.63555(13) 0.0442(7) Uani 1 1 d . . . . .
N13 N 0.12477(14) 0.23861(9) 0.63888(13) 0.0415(7) Uani 1 1 d . . . . .
N14 N 0.33357(13) 0.22201(9) 0.75318(13) 0.0436(7) Uani 1 1 d . . . . .
O4 O 0.40179(16) 0.49391(9) 0.75454(18) 0.0836(11) Uani 1 1 d . . . . .
O5 O 0.55404(14) 0.09857(10) 0.84355(17) 0.0803(10) Uani 1 1 d . . . . .
N15 N 0.41117(14) 0.28170(10) 0.75443(14) 0.0498(8) Uani 1 1 d . . . . .
N16 N 0.1983(2) 0.26804(13) 0.45259(16) 0.0720(11) Uani 1 1 d . . . . .
O6 O 0.00148(17) 0.41944(11) 0.85171(17) 0.0854(10) Uani 1 1 d . . . . .
O7 O 0.34706(18) 0.01807(11) 0.5813(2) 0.0995(13) Uani 1 1 d . . . . .
N17 N 0.29903(14) 0.34659(10) 0.61693(13) 0.0456(7) Uani 1 1 d . . . . .
O8 O 0.00561(15) 0.06444(10) 0.78082(19) 0.0918(12) Uani 1 1 d . . . . .
C1 C 0.07761(18) 0.30783(12) 0.79347(17) 0.0485(9) Uani 1 1 d . . . . .
C2 C 0.17973(17) 0.12888(12) 0.77495(15) 0.0438(8) Uani 1 1 d . . . . .
C3 C 0.06265(18) 0.13346(12) 0.77807(18) 0.0506(9) Uani 1 1 d . . . . .
H1 H 0.025026 0.150030 0.778817 0.061 Uiso 1 1 calc R U . . .
C4 C 0.17214(17) 0.33470(12) 0.77082(16) 0.0443(8) Uani 1 1 d . . . . .
C5 C 0.12324(18) 0.15338(12) 0.77545(16) 0.0454(8) Uani 1 1 d . . . . .
C6 C 0.11170(19) 0.34627(12) 0.79151(17) 0.0504(9) Uani 1 1 d . . . . .
O9 O 0.10970(16) 0.01939(10) 0.7806(2) 0.1026(14) Uani 1 1 d . . . . .
C7 C 0.29419(19) 0.17319(12) 0.62299(16) 0.0483(9) Uani 1 1 d . . . . .
C8 C 0.33161(18) 0.38418(12) 0.75640(17) 0.0495(9) Uani 1 1 d . . . . .
C9 C 0.09806(17) 0.19746(11) 0.63734(15) 0.0438(8) Uani 1 1 d . . . . .
C10 C 0.02739(18) 0.20090(12) 0.63638(17) 0.0496(9) Uani 1 1 d . . . . .
C11 C 0.11673(17) 0.27339(12) 0.77413(15) 0.0430(8) Uani 1 1 d . . . . .
C12 C 0.01265(19) 0.24496(12) 0.63612(18) 0.0505(9) Uani 1 1 d . . . . .
C13 C 0.13285(18) 0.37960(11) 0.61304(16) 0.0462(8) Uani 1 1 d . . . . .
C14 C 0.07463(17) 0.26830(12) 0.63532(16) 0.0435(8) Uani 1 1 d . . . . .
O10 O 0.61649(14) 0.16781(12) 0.82395(19) 0.0981(13) Uani 1 1 d . . . . .
C15 C 0.14014(17) 0.19875(11) 0.77019(15) 0.0412(8) Uani 1 1 d . . . . .
C16 C 0.23092(17) 0.16032(11) 0.76923(16) 0.0433(8) Uani 1 1 d . . . . .
C17 C 0.08289(19) 0.41100(12) 0.60293(18) 0.0523(9) Uani 1 1 d . . . . .
H2 H 0.039216 0.403677 0.603348 0.063 Uiso 1 1 calc R U . . .
C18 C 0.35326(19) 0.23777(13) 0.61659(18) 0.0484(9) Uani 1 1 d . . . . .
O11 O 0.55000(18) 0.35097(13) 0.5787(2) 0.1088(14) Uani 1 1 d . . . . .
C19 C 0.27900(18) 0.35253(12) 0.75743(16) 0.0461(8) Uani 1 1 d . . . . .
C20 C 0.23522(17) 0.34942(11) 0.62118(16) 0.0436(8) Uani 1 1 d . . . . .
C21 C 0.38726(18) 0.36009(12) 0.75215(18) 0.0504(9) Uani 1 1 d . . . . .
C22 C 0.13205(18) 0.33303(11) 0.62605(16) 0.0437(8) Uani 1 1 d . . . . .
O12 O -0.16163(18) 0.23869(13) 0.6455(3) 0.1202(18) Uani 1 1 d . . . . .
C23 C 0.19771(18) 0.39000(12) 0.61121(16) 0.0470(8) Uani 1 1 d . . . . .
C24 C 0.4104(2) 0.26063(13) 0.60300(19) 0.0546(10) Uani 1 1 d . . . . .
C25 C 0.33073(18) 0.30846(12) 0.61827(16) 0.0451(8) Uani 1 1 d . . . . .
C26 C 0.34114(17) 0.17880(12) 0.76906(16) 0.0451(8) Uani 1 1 d . . . . .
C27 C 0.44663(19) 0.37997(13) 0.7477(2) 0.0588(11) Uani 1 1 d . . . . .
H3 H 0.483832 0.363538 0.744951 0.071 Uiso 1 1 calc R U . . .
O13 O -0.0624(2) 0.34861(13) 0.8525(2) 0.1149(16) Uani 1 1 d D . . . .
C28 C 0.39714(18) 0.30477(13) 0.60569(18) 0.0532(10) Uani 1 1 d . . . . .
C29 C 0.33347(19) 0.42967(12) 0.75776(19) 0.0575(10) Uani 1 1 d . . . . .
H4 H 0.296322 0.445885 0.761283 0.069 Uiso 1 1 calc R U . . .
C30 C 0.1324(2) 0.28680(17) 0.4230(2) 0.0754(14) Uani 1 1 d . . . . .
H131 H 0.140036 0.307194 0.393381 0.090 Uiso 1 1 calc R U . . .
H132 H 0.105363 0.263213 0.403445 0.090 Uiso 1 1 calc R U . . .
C31 C 0.44572(18) 0.20660(12) 0.77770(18) 0.0518(9) Uani 1 1 d . . . . .
C32 C 0.0182(2) 0.30621(14) 0.8137(2) 0.0628(11) Uani 1 1 d . . . . .
H5 H -0.004720 0.280105 0.814588 0.075 Uiso 1 1 calc R U . . .
C33 C 0.19281(18) 0.15654(11) 0.63221(16) 0.0448(8) Uani 1 1 d . . . . .
C34 C 0.39524(18) 0.23995(12) 0.75984(17) 0.0451(8) Uani 1 1 d . . . . .
C35 C 0.36800(18) 0.31419(12) 0.75173(17) 0.0476(9) Uani 1 1 d . . . . .
C36 C 0.0882(2) 0.38539(13) 0.81062(19) 0.0580(10) Uani 1 1 d . . . . .
H6 H 0.111277 0.411447 0.809850 0.070 Uiso 1 1 calc R U . . .
C37 C 0.41241(17) 0.16849(12) 0.78490(18) 0.0503(9) Uani 1 1 d . . . . .
C38 C 0.17850(19) 0.08351(12) 0.77758(18) 0.0543(10) Uani 1 1 d . . . . .
H7 H 0.216735 0.067198 0.778436 0.065 Uiso 1 1 calc R U . . .
C39 C 0.4482(2) 0.42473(13) 0.7474(2) 0.0625(11) Uani 1 1 d . . . . .
O14 O -0.1337(2) 0.15529(15) 0.6450(3) 0.1271(18) Uani 1 1 d . . . . .
C40 C 0.51447(19) 0.20822(14) 0.7903(2) 0.0654(12) Uani 1 1 d . . . . .
H8 H 0.536889 0.233762 0.784801 0.078 Uiso 1 1 calc R U . . .
O15 O 0.5735(2) 0.26622(15) 0.5645(3) 0.134(2) Uani 1 1 d . . . . .
C41 C 0.10034(19) 0.45332(12) 0.59227(19) 0.0554(10) Uani 1 1 d . . . . .
C42 C 0.3922(2) 0.44993(13) 0.7537(2) 0.0634(11) Uani 1 1 d . . . . .
C43 C 0.0608(2) 0.08846(13) 0.7795(2) 0.0625(11) Uani 1 1 d . . . . .
O16 O 0.23198(19) -0.00178(11) 0.5903(2) 0.1138(16) Uani 1 1 d . . . . .
C44 C 0.0297(2) 0.38403(15) 0.8307(2) 0.0647(11) Uani 1 1 d . . . . .
C45 C -0.0501(2) 0.26000(15) 0.6388(2) 0.0648(12) Uani 1 1 d . . . . .
H9 H -0.059574 0.289733 0.638614 0.078 Uiso 1 1 calc R U . . .
C46 C -0.0981(2) 0.22902(18) 0.6417(3) 0.0800(15) Uani 1 1 d . . . . .
C47 C 0.5225(2) 0.06006(15) 0.8579(3) 0.0776(15) Uani 1 1 d . . . . .
H119 H 0.495081 0.047663 0.823267 0.093 Uiso 1 1 calc R U . . .
H120 H 0.494386 0.066862 0.885359 0.093 Uiso 1 1 calc R U . . .
C48 C 0.2878(2) 0.12630(13) 0.61495(18) 0.0555(10) Uani 1 1 d . . . . .
C49 C 0.5145(2) 0.13277(14) 0.8207(2) 0.0684(13) Uani 1 1 d . . . . .
C50 C 0.54812(19) 0.17121(15) 0.8109(2) 0.0709(13) Uani 1 1 d . . . . .
C51 C 0.2245(2) 0.11571(12) 0.62072(18) 0.0524(9) Uani 1 1 d . . . . .
C52 C 0.3316(2) 0.09477(14) 0.6015(2) 0.0678(12) Uani 1 1 d . . . . .
H10 H 0.374175 0.102445 0.597768 0.081 Uiso 1 1 calc R U . . .
C53 C 0.2629(2) 0.33645(14) 0.4332(2) 0.0663(12) Uani 1 1 d . . . . .
H133 H 0.223497 0.352359 0.415052 0.080 Uiso 1 1 calc R U . . .
H134 H 0.278563 0.320219 0.403053 0.080 Uiso 1 1 calc R U . . .
C54 C 0.2460(3) 0.30510(16) 0.4773(2) 0.0746(13) Uani 1 1 d . . . . .
H135 H 0.226473 0.321517 0.504992 0.089 Uiso 1 1 calc R U . . .
H136 H 0.286690 0.292194 0.498465 0.089 Uiso 1 1 calc R U . . .
C55 C 0.3104(2) 0.05268(15) 0.5939(2) 0.0762(14) Uani 1 1 d . . . . .
C56 C 0.1679(2) 0.46452(12) 0.59341(19) 0.0548(10) Uani 1 1 d . . . . .
C57 C 0.2024(2) 0.07251(13) 0.6133(2) 0.0659(12) Uani 1 1 d . . . . .
H11 H 0.159801 0.064882 0.616992 0.079 Uiso 1 1 calc R U . . .
C58 C 0.1189(2) 0.06334(13) 0.7789(2) 0.0644(12) Uani 1 1 d . . . . .
C59 C -0.0214(2) 0.16962(14) 0.6383(2) 0.0636(11) Uani 1 1 d . . . . .
H12 H -0.011923 0.139905 0.638084 0.076 Uiso 1 1 calc R U . . .
C60 C 0.44638(19) 0.13078(13) 0.8068(2) 0.0590(11) Uani 1 1 d . . . . .
H13 H 0.423884 0.105183 0.811908 0.071 Uiso 1 1 calc R U . . .
C61 C 0.2165(2) 0.43288(12) 0.60164(18) 0.0549(10) Uani 1 1 d . . . . .
H14 H 0.260227 0.439798 0.600859 0.066 Uiso 1 1 calc R U . . .
C62 C -0.0048(2) 0.34454(16) 0.8321(2) 0.0741(14) Uani 1 1 d . . . . .
C63 C 0.2457(3) 0.04170(14) 0.6003(2) 0.0772(14) Uani 1 1 d . . . . .
C64 C 0.4429(2) 0.33605(15) 0.5959(2) 0.0673(12) Uani 1 1 d . . . . .
H15 H 0.434601 0.365814 0.597960 0.081 Uiso 1 1 calc R U . . .
C65 C 0.1900(3) 0.23994(18) 0.5040(2) 0.0930(19) Uani 1 1 d . . . . .
H137 H 0.180678 0.258986 0.534444 0.112 Uiso 1 1 calc R U . . .
H138 H 0.231809 0.225464 0.519084 0.112 Uiso 1 1 calc R U . . .
C66 C 0.5751(2) 0.02797(15) 0.8845(2) 0.0781(14) Uani 1 1 d . . . . .
H121 H 0.607087 0.042565 0.914356 0.094 Uiso 1 1 calc R U . . .
H122 H 0.598136 0.017795 0.854762 0.094 Uiso 1 1 calc R U . . .
C67 C 0.5614(2) 0.42673(15) 0.7379(3) 0.0805(15) Uani 1 1 d . . . . .
H107 H 0.553790 0.405025 0.707154 0.097 Uiso 1 1 calc R U . . .
H108 H 0.578593 0.412131 0.774503 0.097 Uiso 1 1 calc R U . . .
C68 C -0.0840(2) 0.18420(16) 0.6404(2) 0.0770(14) Uani 1 1 d . . . . .
C69 C -0.0539(2) 0.08777(16) 0.7828(3) 0.0839(16) Uani 1 1 d . . . . .
H17 H -0.067215 0.104782 0.747504 0.101 Uiso 1 1 calc R U . . .
H18 H -0.046447 0.107681 0.815627 0.101 Uiso 1 1 calc R U . . .
C70 C -0.0435(2) 0.52545(14) 0.5705(2) 0.0661(12) Uani 1 1 d . . . . .
H19 H -0.025693 0.544735 0.602666 0.079 Uiso 1 1 calc R U . . .
H20 H -0.033324 0.538071 0.535422 0.079 Uiso 1 1 calc R U . . .
C71 C 0.5141(2) 0.27592(18) 0.5788(3) 0.0878(17) Uani 1 1 d . . . . .
C72 C 0.2421(2) 0.52268(14) 0.5853(3) 0.0808(15) Uani 1 1 d . . . . .
H21 H 0.258292 0.509667 0.553115 0.097 Uiso 1 1 calc R U . . .
H22 H 0.271843 0.514731 0.621306 0.097 Uiso 1 1 calc R U . . .
C73 C 0.4685(2) 0.24550(15) 0.5889(3) 0.0739(14) Uani 1 1 d . . . . .
H16 H 0.476519 0.215723 0.586389 0.089 Uiso 1 1 calc R U . . .
C74 C 0.6101(2) 0.46115(17) 0.7256(3) 0.0869(16) Uani 1 1 d . . . . .
H109 H 0.652465 0.447117 0.726548 0.104 Uiso 1 1 calc R U . . .
H110 H 0.594602 0.472174 0.686514 0.104 Uiso 1 1 calc R U . . .
C75 C -0.1172(2) 0.52300(17) 0.5643(3) 0.0875(16) Uani 1 1 d . . . . .
H23 H -0.127452 0.508917 0.598489 0.105 Uiso 1 1 calc R U . . .
H24 H -0.135349 0.505106 0.530810 0.105 Uiso 1 1 calc R U . . .
C76 C -0.0098(2) 0.48115(13) 0.5812(2) 0.0625(11) Uani 1 1 d . . . . .
H25 H -0.015403 0.469289 0.618236 0.075 Uiso 1 1 calc R U . . .
H26 H -0.028714 0.460785 0.550661 0.075 Uiso 1 1 calc R U . . .
C77 C 0.5016(2) 0.32056(17) 0.5828(3) 0.0813(16) Uani 1 1 d . . . . .
C78 C 0.2259(3) 0.24261(16) 0.4075(2) 0.0834(16) Uani 1 1 d . . . . .
H241 H 0.219705 0.259391 0.371701 0.100 Uiso 0.64(2) 1 calc R U P A 1
H242 H 0.201654 0.215413 0.399204 0.100 Uiso 0.64(2) 1 calc R U P A 1
H243 H 0.191471 0.223122 0.387805 0.100 Uiso 0.36(2) 1 calc R U P A 2
H244 H 0.235160 0.263193 0.378674 0.100 Uiso 0.36(2) 1 calc R U P A 2
C79 C 0.1641(3) -0.00871(15) 0.7796(3) 0.0920(18) Uani 1 1 d . . . . .
H172 H 0.205227 0.004598 0.799363 0.110 Uiso 0.39(2) 1 calc R U P B 1
H173 H 0.167561 -0.015598 0.739998 0.110 Uiso 0.39(2) 1 calc R U P B 1
H174 H 0.195274 -0.006973 0.816508 0.110 Uiso 0.61(2) 1 calc R U P B 2
H175 H 0.186753 0.000352 0.749118 0.110 Uiso 0.61(2) 1 calc R U P B 2
C80 C 0.3160(3) 0.36866(18) 0.4612(2) 0.0838(15) Uani 1 1 d . . . . .
H139 H 0.300162 0.384606 0.491458 0.101 Uiso 1 1 calc R U . . .
H140 H 0.355137 0.352523 0.479466 0.101 Uiso 1 1 calc R U . . .
C81 C -0.1498(3) 0.56759(18) 0.5571(3) 0.104(2) Uani 1 1 d . . . . .
H198 H -0.135282 0.584458 0.591832 0.156 Uiso 1 1 calc R U . . .
H199 H -0.196985 0.564180 0.550296 0.156 Uiso 1 1 calc R U . . .
H200 H -0.137740 0.582373 0.524668 0.156 Uiso 1 1 calc R U . . .
C82 C 0.0939(3) 0.31000(18) 0.4622(2) 0.0875(16) Uani 1 1 d . . . . .
H141 H 0.120146 0.333749 0.482225 0.105 Uiso 1 1 calc R U . . .
H142 H 0.084185 0.289778 0.491252 0.105 Uiso 1 1 calc R U . . .
C83 C 0.6205(3) 0.49858(18) 0.7659(3) 0.0912(17) Uani 1 1 d . . . . .
H111 H 0.636960 0.487938 0.805065 0.109 Uiso 1 1 calc R U . . .
H112 H 0.578360 0.512800 0.765373 0.109 Uiso 1 1 calc R U . . .
C84 C 0.5463(3) -0.01138(17) 0.9113(3) 0.0927(18) Uani 1 1 d . . . . .
H123 H 0.522940 -0.001005 0.940668 0.111 Uiso 1 1 calc R U . . .
H124 H 0.514350 -0.025841 0.881241 0.111 Uiso 1 1 calc R U . . .
C85 C 0.2382(3) 0.57248(15) 0.5787(3) 0.0977(19) Uani 1 1 d . . . . .
H27 H 0.221866 0.584637 0.611327 0.117 Uiso 1 1 calc R U . . .
H28 H 0.282487 0.583812 0.580408 0.117 Uiso 1 1 calc R U . . .
C86 C 0.3517(3) 0.52099(15) 0.7691(3) 0.0842(15) Uani 1 1 d . . . . .
H113 H 0.340031 0.510845 0.804866 0.101 Uiso 1 1 calc R U . . .
H114 H 0.312432 0.519768 0.738438 0.101 Uiso 1 1 calc R U . . .
C87 C 0.3347(3) 0.4008(2) 0.4187(3) 0.104(2) Uani 1 1 d . . . . .
H163 H 0.346761 0.385245 0.386869 0.156 Uiso 1 1 calc R U . . .
H164 H 0.371487 0.418065 0.437899 0.156 Uiso 1 1 calc R U . . .
H165 H 0.297708 0.419537 0.404333 0.156 Uiso 1 1 calc R U . . .
C88 C 0.0345(3) 0.46002(18) 0.8525(3) 0.104(2) Uani 1 1 d . . . . .
H125 H 0.033521 0.470014 0.813101 0.124 Uiso 1 1 calc R U . . .
H126 H 0.080280 0.457144 0.872328 0.124 Uiso 1 1 calc R U . . .
C89 C 0.1945(4) 0.58776(18) 0.5233(3) 0.112(2) Uani 1 1 d . . . . .
H29 H 0.208379 0.573542 0.490742 0.134 Uiso 1 1 calc R U . . .
H30 H 0.149427 0.578744 0.523205 0.134 Uiso 1 1 calc R U . . .
C90 C 0.1332(4) 0.2035(2) 0.4908(3) 0.126(3) Uani 1 1 d . . . . .
H143 H 0.113296 0.200190 0.524703 0.151 Uiso 1 1 calc R U . . .
H144 H 0.098911 0.213293 0.458780 0.151 Uiso 1 1 calc R U . . .
C91 C 0.3770(3) 0.56744(16) 0.7765(3) 0.1005(19) Uani 1 1 d . . . . .
H115 H 0.389799 0.576701 0.740798 0.121 Uiso 1 1 calc R U . . .
H116 H 0.341307 0.586295 0.782819 0.121 Uiso 1 1 calc R U . . .
C92 C 0.1567(5) 0.1631(3) 0.4768(3) 0.148(3) Uani 1 1 d . . . . .
H145 H 0.196897 0.155204 0.504018 0.178 Uiso 1 1 calc R U . . .
H146 H 0.165725 0.163350 0.437740 0.178 Uiso 1 1 calc R U . . .
C93 C 0.6681(3) 0.53139(19) 0.7511(3) 0.111(2) Uani 1 1 d . . . . .
H219 H 0.712169 0.519672 0.760246 0.167 Uiso 1 1 calc R U . . .
H220 H 0.666042 0.557590 0.773152 0.167 Uiso 1 1 calc R U . . .
H221 H 0.656775 0.538008 0.710293 0.167 Uiso 1 1 calc R U . . .
C94 C 0.5968(3) -0.04359(18) 0.9381(3) 0.119(2) Uani 1 1 d . . . . .
H192 H 0.616768 -0.056482 0.908502 0.178 Uiso 1 1 calc R U . . .
H193 H 0.576204 -0.066004 0.956965 0.178 Uiso 1 1 calc R U . . .
H194 H 0.630173 -0.029192 0.966220 0.178 Uiso 1 1 calc R U . . .
C95 C -0.1782(3) 0.2816(2) 0.6546(4) 0.135(3) Uani 1 1 d . . . . .
H31 H -0.178079 0.298765 0.619880 0.162 Uiso 1 1 calc R U . . .
H32 H -0.146118 0.294093 0.686325 0.162 Uiso 1 1 calc R U . . .
C96 C 0.6523(2) 0.2027(2) 0.8070(4) 0.134(3) Uani 1 1 d . . . . .
H237 H 0.654654 0.227677 0.832870 0.161 Uiso 0.415(19) 1 calc R U P C 1
H238 H 0.635767 0.211705 0.767101 0.161 Uiso 0.415(19) 1 calc R U P C 1
H239 H 0.637807 0.229560 0.822623 0.161 Uiso 0.585(19) 1 calc R U P C 2
H240 H 0.641768 0.204959 0.764932 0.161 Uiso 0.585(19) 1 calc R U P C 2
C97 C 0.1734(3) -0.01789(17) 0.5974(4) 0.111(2) Uani 1 1 d D . . . .
H245 H 0.138075 -0.005337 0.568477 0.134 Uiso 1 1 calc R U . . .
H246 H 0.165961 -0.010015 0.635587 0.134 Uiso 1 1 calc R U . . .
C98 C -0.1068(3) 0.0561(2) 0.7886(5) 0.155(4) Uani 1 1 d D . . . .
H35 H -0.100148 0.047627 0.829149 0.186 Uiso 1 1 calc R U . . .
H36 H -0.148720 0.071483 0.779360 0.186 Uiso 1 1 calc R U . . .
C99 C -0.0015(3) 0.4923(2) 0.8845(4) 0.136(3) Uani 1 1 d . . . . .
H127 H -0.040401 0.502724 0.857600 0.164 Uiso 1 1 calc R U . . .
H128 H -0.016559 0.476872 0.915488 0.164 Uiso 1 1 calc R U . . .
C100 C 0.4145(3) 0.0266(2) 0.5779(3) 0.114(2) Uani 1 1 d . . . . .
H37 H 0.438974 0.036667 0.615275 0.136 Uiso 1 1 calc R U . . .
H38 H 0.416426 0.049215 0.549254 0.136 Uiso 1 1 calc R U . . .
C101 C 0.0291(3) 0.3281(2) 0.4265(3) 0.110(2) Uani 1 1 d . . . . .
H147 H 0.039194 0.348675 0.398085 0.132 Uiso 1 1 calc R U . . .
H148 H 0.003775 0.304306 0.405635 0.132 Uiso 1 1 calc R U . . .
C102 C 0.0962(5) 0.1290(3) 0.4814(3) 0.165(4) Uani 1 1 d . . . . .
H157 H 0.095068 0.123963 0.521566 0.248 Uiso 1 1 calc R U . . .
H158 H 0.103393 0.101789 0.463218 0.248 Uiso 1 1 calc R U . . .
H159 H 0.054815 0.141339 0.462054 0.248 Uiso 1 1 calc R U . . .
C103 C 0.0050(4) 0.5588(2) 0.9434(4) 0.147(3) Uani 1 1 d . . . . .
H231 H -0.032317 0.572709 0.919043 0.221 Uiso 1 1 calc R U . . .
H232 H 0.036522 0.580622 0.960193 0.221 Uiso 1 1 calc R U . . .
H233 H -0.009616 0.542936 0.973778 0.221 Uiso 1 1 calc R U . . .
C104 C 0.4330(4) 0.5732(2) 0.8244(4) 0.139(3) Uani 1 1 d . . . . .
H117 H 0.469873 0.556452 0.815866 0.166 Uiso 1 1 calc R U . . .
H118 H 0.421560 0.560833 0.859077 0.166 Uiso 1 1 calc R U . . .
C105 C -0.1691(3) -0.0120(2) 0.7549(4) 0.130(3) Uani 1 1 d . . . . .
H186 H -0.209590 0.004152 0.751724 0.196 Uiso 1 1 calc R U . . .
H187 H -0.161616 -0.028960 0.790043 0.196 Uiso 1 1 calc R U . . .
H188 H -0.172210 -0.031110 0.722045 0.196 Uiso 1 1 calc R U . . .
C106 C 0.1957(4) 0.6361(2) 0.5147(4) 0.144(3) Uani 1 1 d . . . . .
H201 H 0.179303 0.650436 0.545364 0.217 Uiso 1 1 calc R U . . .
H202 H 0.168278 0.643537 0.477899 0.217 Uiso 1 1 calc R U . . .
H203 H 0.240296 0.645431 0.515300 0.217 Uiso 1 1 calc R U . . .
C107 C -0.0119(3) 0.3505(3) 0.4639(4) 0.137(3) Uani 1 1 d . . . . .
H160 H -0.022348 0.330202 0.491936 0.205 Uiso 1 1 calc R U . . .
H161 H -0.052171 0.361039 0.439920 0.205 Uiso 1 1 calc R U . . .
H162 H 0.012424 0.374673 0.483743 0.205 Uiso 1 1 calc R U . . .
C108 C 0.5579(4) 0.3616(3) 0.5231(4) 0.154(3) Uani 1 1 d . . . . .
H39 H 0.517245 0.374434 0.501667 0.185 Uiso 1 1 calc R U . . .
H40 H 0.566533 0.335185 0.502952 0.185 Uiso 1 1 calc R U . . .
C109 C 0.0801(4) -0.1147(2) 0.8149(4) 0.142(3) Uani 1 1 d . . . . .
H210 H 0.039623 -0.128126 0.795309 0.212 Uiso 0.39(2) 1 calc R U P B 1
H211 H 0.116603 -0.133707 0.812975 0.212 Uiso 0.39(2) 1 calc R U P B 1
H212 H 0.077999 -0.109510 0.854811 0.212 Uiso 0.39(2) 1 calc R U P B 1
H213 H 0.061267 -0.119850 0.848528 0.212 Uiso 0.61(2) 1 calc R U P B 2
H214 H 0.046275 -0.117608 0.780397 0.212 Uiso 0.61(2) 1 calc R U P B 2
H215 H 0.114520 -0.135602 0.813843 0.212 Uiso 0.61(2) 1 calc R U P B 2
C110 C 0.5845(8) 0.2233(7) 0.5485(7) 0.151(6) Uani 0.728(15) 1 d D U P D 1
H79 H 0.547353 0.213329 0.519190 0.181 Uiso 0.728(15) 1 calc R U P D 1
H80 H 0.588428 0.204245 0.582041 0.181 Uiso 0.728(15) 1 calc R U P D 1
C111 C 0.7234(9) 0.1757(7) 0.8153(13) 0.096(7) Uani 0.415(19) 1 d . . P C 1
H91 H 0.739777 0.168486 0.855897 0.115 Uiso 0.415(19) 1 calc R U P C 1
H92 H 0.718029 0.148952 0.792706 0.115 Uiso 0.415(19) 1 calc R U P C 1
C112 C 0.1073(13) -0.0711(6) 0.8176(13) 0.170(11) Uani 0.61(2) 1 d . . P B 2
H59 H 0.139917 -0.068632 0.853470 0.204 Uiso 0.61(2) 1 calc R U P B 2
H60 H 0.071971 -0.050718 0.820170 0.204 Uiso 0.61(2) 1 calc R U P B 2
C113 C 0.4567(5) 0.6204(2) 0.8381(4) 0.168(4) Uani 1 1 d . . . . .
H222 H 0.474029 0.631898 0.806156 0.251 Uiso 1 1 calc R U . . .
H223 H 0.490680 0.620636 0.872672 0.251 Uiso 1 1 calc R U . . .
H224 H 0.420145 0.638012 0.844100 0.251 Uiso 1 1 calc R U . . .
C114 C 0.1478(8) -0.0523(4) 0.8138(10) 0.072(5) Uani 0.39(2) 1 d . . P B 1
H61 H 0.184076 -0.072843 0.816386 0.086 Uiso 0.39(2) 1 calc R U P B 1
H62 H 0.144127 -0.044444 0.853111 0.086 Uiso 0.39(2) 1 calc R U P B 1
C115 C 0.4456(5) -0.0163(3) 0.5602(5) 0.162(4) Uani 1 1 d D . . . .
H41 H 0.417543 -0.027558 0.525126 0.195 Uiso 1 1 calc R U . . .
H42 H 0.488320 -0.009512 0.551078 0.195 Uiso 1 1 calc R U . . .
C116 C 0.1728(4) -0.06755(19) 0.5911(5) 0.166(4) Uani 1 1 d D . . . .
H247 H 0.181819 -0.075431 0.553430 0.199 Uiso 1 1 calc R U . . .
H248 H 0.129339 -0.078701 0.593420 0.199 Uiso 1 1 calc R U . . .
C117 C 0.6131(5) 0.3927(3) 0.5247(4) 0.177(4) Uani 1 1 d D . . . .
H45 H 0.653219 0.375395 0.529182 0.213 Uiso 1 1 calc R U . . .
H46 H 0.606739 0.406089 0.486534 0.213 Uiso 1 1 calc R U . . .
C118 C -0.1130(4) 0.0190(3) 0.7564(5) 0.185(5) Uani 1 1 d D . . . .
H47 H -0.072638 0.002386 0.769039 0.222 Uiso 1 1 calc R U . . .
H48 H -0.113817 0.027688 0.716509 0.222 Uiso 1 1 calc R U . . .
C119 C 0.6264(8) 0.4264(4) 0.5649(6) 0.255(8) Uani 1 1 d D . . . .
H49 H 0.585433 0.442865 0.560376 0.306 Uiso 1 1 calc R U . . .
H50 H 0.632223 0.412411 0.602636 0.306 Uiso 1 1 calc R U . . .
C120 C 0.0356(4) 0.5289(3) 0.9087(5) 0.175(4) Uani 1 1 d . . . . .
H129 H 0.047742 0.545413 0.877128 0.210 Uiso 1 1 calc R U . . .
H130 H 0.076349 0.518304 0.932871 0.210 Uiso 1 1 calc R U . . .
C121 C 0.3026(10) 0.2322(7) 0.4289(8) 0.115(6) Uani 0.64(2) 1 d . . P A 1
H149 H 0.328183 0.258978 0.432513 0.138 Uiso 0.64(2) 1 calc R U P A 1
H150 H 0.310105 0.217880 0.466602 0.138 Uiso 0.64(2) 1 calc R U P A 1
C123 C -0.2468(4) 0.2824(3) 0.6694(6) 0.200(6) Uani 1 1 d . . . . .
H51 H -0.278680 0.274265 0.634746 0.241 Uiso 1 1 calc R U . . .
H52 H -0.248276 0.260054 0.698446 0.241 Uiso 1 1 calc R U . . .
C124 C -0.2672(4) 0.3216(3) 0.6899(5) 0.181(4) Uani 1 1 d . . . . .
H53 H -0.268916 0.343708 0.660003 0.217 Uiso 1 1 calc R U . . .
H54 H -0.234340 0.330826 0.723376 0.217 Uiso 1 1 calc R U . . .
C126 C -0.3345(4) 0.3197(4) 0.7075(5) 0.209(5) Uani 1 1 d . . . . .
H216 H -0.362435 0.299182 0.683052 0.314 Uiso 1 1 calc R U . . .
H217 H -0.354669 0.348095 0.703152 0.314 Uiso 1 1 calc R U . . .
H218 H -0.328836 0.310544 0.747337 0.314 Uiso 1 1 calc R U . . .
C127 C 0.8338(4) 0.1800(3) 0.7977(5) 0.197(5) Uani 1 1 d . . . . .
H225 H 0.867495 0.196647 0.784719 0.296 Uiso 0.415(19) 1 calc R U P C 1
H226 H 0.849126 0.171437 0.837471 0.296 Uiso 0.415(19) 1 calc R U P C 1
H227 H 0.823886 0.154337 0.773915 0.296 Uiso 0.415(19) 1 calc R U P C 1
H228 H 0.852191 0.162704 0.770655 0.296 Uiso 0.585(19) 1 calc R U P C 2
H229 H 0.843567 0.210253 0.792895 0.296 Uiso 0.585(19) 1 calc R U P C 2
H230 H 0.852625 0.170973 0.836675 0.296 Uiso 0.585(19) 1 calc R U P C 2
C128 C -0.1761(9) 0.1444(6) 0.6043(10) 0.145(8) Uani 0.424(13) 1 d D U P E 1
H67 H -0.156463 0.142919 0.570046 0.174 Uiso 0.424(13) 1 calc R U P E 1
H68 H -0.209569 0.167149 0.597422 0.174 Uiso 0.424(13) 1 calc R U P E 1
C129 C 0.3996(5) 0.1982(4) 0.4103(4) 0.210(6) Uani 1 1 d . . . . .
H166 H 0.413930 0.179334 0.382492 0.316 Uiso 0.64(2) 1 calc R U P A 1
H167 H 0.422691 0.225529 0.411933 0.316 Uiso 0.64(2) 1 calc R U P A 1
H168 H 0.408884 0.184613 0.447928 0.316 Uiso 0.64(2) 1 calc R U P A 1
H169 H 0.439996 0.207325 0.399458 0.316 Uiso 0.36(2) 1 calc R U P A 2
H170 H 0.409130 0.186831 0.449207 0.316 Uiso 0.36(2) 1 calc R U P A 2
H171 H 0.379029 0.175840 0.384020 0.316 Uiso 0.36(2) 1 calc R U P A 2
C130 C 0.4538(6) -0.0476(3) 0.6009(5) 0.201(5) Uani 1 1 d D . . . .
H55 H 0.411503 -0.056384 0.609336 0.241 Uiso 1 1 calc R U . . .
H56 H 0.481999 -0.037393 0.636565 0.241 Uiso 1 1 calc R U . . .
C131 C 0.6759(5) 0.4575(3) 0.5704(5) 0.198(5) Uani 1 1 d . . . . .
H234 H 0.711747 0.449269 0.601268 0.298 Uiso 1 1 calc R U . . .
H235 H 0.658722 0.485339 0.579033 0.298 Uiso 1 1 calc R U . . .
H236 H 0.691592 0.459444 0.534578 0.298 Uiso 1 1 calc R U . . .
C132 C 0.7483(8) 0.1726(6) 0.7847(8) 0.127(6) Uani 0.585(19) 1 d . . P C 2
H93 H 0.728301 0.181728 0.745485 0.152 Uiso 0.585(19) 1 calc R U P C 2
H94 H 0.737417 0.142199 0.789542 0.152 Uiso 0.585(19) 1 calc R U P C 2
C133 C 0.4886(6) -0.0885(3) 0.5732(6) 0.266(7) Uani 1 1 d . . . . .
H195 H 0.467928 -0.092088 0.533026 0.399 Uiso 1 1 calc R U . . .
H196 H 0.483517 -0.114744 0.594176 0.399 Uiso 1 1 calc R U . . .
H197 H 0.534889 -0.082445 0.576123 0.399 Uiso 1 1 calc R U . . .
C134 C 0.3202(9) 0.2067(7) 0.3907(6) 0.126(7) Uani 0.64(2) 1 d . . P A 1
H151 H 0.310227 0.220351 0.352584 0.151 Uiso 0.64(2) 1 calc R U P A 1
H152 H 0.296365 0.179270 0.388725 0.151 Uiso 0.64(2) 1 calc R U P A 1
C135 C 0.6470(6) 0.2212(5) 0.5246(7) 0.219(7) Uani 0.728(15) 1 d D U P D 1
H81 H 0.682418 0.235379 0.551718 0.263 Uiso 0.728(15) 1 calc R U P D 1
H82 H 0.659284 0.190790 0.521464 0.263 Uiso 0.728(15) 1 calc R U P D 1
C136 C 0.6399(12) 0.2426(7) 0.4659(8) 0.315(10) Uani 0.728(15) 1 d D U P D 1
H83 H 0.682743 0.251367 0.458626 0.378 Uiso 0.728(15) 1 calc R U P D 1
H84 H 0.611647 0.268189 0.463304 0.378 Uiso 0.728(15) 1 calc R U P D 1
C140 C -0.2759(13) 0.1218(10) 0.6088(14) 0.277(10) Uani 0.424(13) 1 d D U P E 1
H69 H -0.269092 0.151964 0.598522 0.333 Uiso 0.424(13) 1 calc R U P E 1
H70 H -0.294575 0.120294 0.643583 0.333 Uiso 0.424(13) 1 calc R U P E 1
C142 C 0.2266(5) -0.0887(3) 0.6408(8) 0.278(9) Uani 1 1 d D . . . .
H249 H 0.246850 -0.065789 0.666915 0.333 Uiso 1 1 calc R U . . .
H250 H 0.204665 -0.108608 0.663011 0.333 Uiso 1 1 calc R U . . .
C143 C 0.2749(8) -0.1108(6) 0.6217(10) 0.416(14) Uani 1 1 d D . . . .
H251 H 0.305494 -0.122637 0.654380 0.624 Uiso 1 1 calc R U . . .
H252 H 0.255700 -0.134211 0.596657 0.624 Uiso 1 1 calc R U . . .
H253 H 0.297953 -0.091322 0.600567 0.624 Uiso 1 1 calc R U . . .
C144 C -0.1403(6) 0.1179(4) 0.6168(7) 0.125(5) Uani 0.576(13) 1 d D U P E 2
H71 H -0.110277 0.096244 0.637702 0.150 Uiso 0.576(13) 1 calc R U P E 2
H72 H -0.130651 0.121523 0.578305 0.150 Uiso 0.576(13) 1 calc R U P E 2
C145 C -0.2511(8) 0.1118(8) 0.5529(10) 0.251(9) Uani 0.576(13) 1 d D U P E 2
H73 H -0.254622 0.142824 0.544128 0.302 Uiso 0.576(13) 1 calc R U P E 2
H74 H -0.232227 0.097095 0.523390 0.302 Uiso 0.576(13) 1 calc R U P E 2
C146 C -0.2104(8) 0.1038(6) 0.6126(11) 0.185(6) Uani 0.576(13) 1 d D U P E 2
H75 H -0.229520 0.119756 0.641023 0.222 Uiso 0.576(13) 1 calc R U P E 2
H76 H -0.211491 0.072937 0.621739 0.222 Uiso 0.576(13) 1 calc R U P E 2
C148 C -0.2164(15) 0.0935(11) 0.611(2) 0.232(10) Uani 0.424(13) 1 d D U P E 1
H77 H -0.218898 0.073868 0.578251 0.278 Uiso 0.424(13) 1 calc R U P E 1
H78 H -0.201448 0.078547 0.647856 0.278 Uiso 0.424(13) 1 calc R U P E 1
C147 C -0.3146(7) 0.0936(6) 0.5565(9) 0.380(10) Uani 1 1 d D U . . .
H204 H -0.358592 0.104919 0.544343 0.569 Uiso 0.424(13) 1 calc R U P E 1
H205 H -0.291848 0.094844 0.524633 0.569 Uiso 0.424(13) 1 calc R U P E 1
H206 H -0.316842 0.063783 0.568828 0.569 Uiso 0.424(13) 1 calc R U P E 1
H207 H -0.344602 0.097122 0.519861 0.569 Uiso 0.576(13) 1 calc R U P E 2
H208 H -0.309626 0.063038 0.565780 0.569 Uiso 0.576(13) 1 calc R U P E 2
H209 H -0.331841 0.108400 0.586352 0.569 Uiso 0.576(13) 1 calc R U P E 2
C152 C -0.1019(4) 0.3093(3) 0.8520(5) 0.189(5) Uani 1 1 d D . . . .
H254 H -0.148434 0.316344 0.848224 0.227 Uiso 1 1 calc R U . . .
H255 H -0.096610 0.290043 0.820406 0.227 Uiso 1 1 calc R U . . .
C154 C -0.1083(8) 0.3074(5) 0.9504(7) 0.295(8) Uani 1 1 d D . . . .
H176 H -0.078244 0.324825 0.978569 0.353 Uiso 1 1 calc R U . . .
H177 H -0.147054 0.324563 0.933931 0.353 Uiso 1 1 calc R U . . .
C153 C -0.0766(8) 0.2898(5) 0.9065(6) 0.326(11) Uani 1 1 d D . . . .
H101 H -0.029282 0.294978 0.917092 0.391 Uiso 1 1 calc R U . . .
H102 H -0.083689 0.258441 0.903774 0.391 Uiso 1 1 calc R U . . .
C156 C -0.1255(13) 0.2673(5) 0.9749(9) 0.387(16) Uani 1 1 d D . . . .
H180 H -0.147960 0.273435 1.006114 0.581 Uiso 1 1 calc R U . . .
H181 H -0.154036 0.250567 0.945480 0.581 Uiso 1 1 calc R U . . .
H182 H -0.086027 0.250825 0.989598 0.581 Uiso 1 1 calc R U . . .
C160 C 0.6077(12) 0.2066(7) 0.4213(7) 0.421(11) Uani 1 1 d D U . . .
H16A H 0.618926 0.225119 0.391725 0.631 Uiso 0.272(15) 1 calc R U P D 2
H16B H 0.644727 0.188237 0.436974 0.631 Uiso 0.272(15) 1 calc R U P D 2
H16C H 0.570413 0.188692 0.404709 0.631 Uiso 0.272(15) 1 calc R U P D 2
H16D H 0.601573 0.217995 0.382479 0.631 Uiso 0.728(15) 1 calc R U P D 1
H16E H 0.636195 0.181510 0.424785 0.631 Uiso 0.728(15) 1 calc R U P D 1
H16F H 0.565571 0.198220 0.429431 0.631 Uiso 0.728(15) 1 calc R U P D 1
C163 C 0.600(2) 0.2207(19) 0.5773(15) 0.179(10) Uani 0.272(15) 1 d D U P D 2
H85 H 0.581408 0.206148 0.607047 0.215 Uiso 0.272(15) 1 calc R U P D 2
H86 H 0.647965 0.219755 0.587068 0.215 Uiso 0.272(15) 1 calc R U P D 2
C161 C 0.572(2) 0.2036(15) 0.5166(16) 0.221(11) Uani 0.272(15) 1 d D U P D 2
H87 H 0.524554 0.200719 0.511203 0.265 Uiso 0.272(15) 1 calc R U P D 2
H88 H 0.590649 0.174991 0.511823 0.265 Uiso 0.272(15) 1 calc R U P D 2
C162 C 0.590(4) 0.2354(13) 0.4710(18) 0.311(12) Uani 0.272(15) 1 d D U P D 2
H89 H 0.626912 0.253625 0.488194 0.373 Uiso 0.272(15) 1 calc R U P D 2
H90 H 0.552222 0.254082 0.455766 0.373 Uiso 0.272(15) 1 calc R U P D 2
C164 C 0.1394(5) -0.0563(3) 0.7687(8) 0.085(4) Uani 0.61(2) 1 d . . P B 2
H63 H 0.107678 -0.057924 0.732122 0.103 Uiso 0.61(2) 1 calc R U P B 2
H64 H 0.176311 -0.075298 0.766093 0.103 Uiso 0.61(2) 1 calc R U P B 2
C165 C 0.0893(12) -0.0724(7) 0.7861(9) 0.078(5) Uani 0.39(2) 1 d . . P B 1
H65 H 0.090790 -0.077495 0.745570 0.094 Uiso 0.39(2) 1 calc R U P B 1
H66 H 0.052113 -0.053252 0.787484 0.094 Uiso 0.39(2) 1 calc R U P B 1
C166 C 0.7715(7) 0.2077(8) 0.7928(10) 0.125(9) Uani 0.415(19) 1 d . . P C 1
H95 H 0.754295 0.216342 0.752880 0.151 Uiso 0.415(19) 1 calc R U P C 1
H96 H 0.779759 0.233594 0.817001 0.151 Uiso 0.415(19) 1 calc R U P C 1
C167 C 0.7261(6) 0.1991(5) 0.8263(7) 0.099(5) Uani 0.585(19) 1 d . . P C 2
H97 H 0.746459 0.227827 0.827913 0.119 Uiso 0.585(19) 1 calc R U P C 2
H98 H 0.737389 0.185911 0.864560 0.119 Uiso 0.585(19) 1 calc R U P C 2
C168 C 0.3503(12) 0.2393(11) 0.4071(12) 0.109(10) Uani 0.36(2) 1 d . . P A 2
H153 H 0.339155 0.251130 0.368054 0.131 Uiso 0.36(2) 1 calc R U P A 2
H154 H 0.369517 0.262215 0.433805 0.131 Uiso 0.36(2) 1 calc R U P A 2
C169 C 0.2842(11) 0.2172(9) 0.4271(15) 0.081(9) Uani 0.36(2) 1 d . . P A 2
H155 H 0.277347 0.187927 0.411103 0.097 Uiso 0.36(2) 1 calc R U P A 2
H156 H 0.292311 0.214890 0.469131 0.097 Uiso 0.36(2) 1 calc R U P A 2
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'
Tb Tb -0.1723 4.1537 '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
N9 Tb1 N14 70.85(9) . . ?
N9 Tb1 N12 144.64(10) . . ?
N14 Tb1 N12 82.72(10) . . ?
N9 Tb1 N1 69.84(10) . . ?
N14 Tb1 N1 109.57(10) . . ?
N12 Tb1 N1 143.50(10) . . ?
N9 Tb1 N2 83.00(10) . . ?
N14 Tb1 N2 82.75(10) . . ?
N12 Tb1 N2 70.43(10) . . ?
N1 Tb1 N2 143.32(10) . . ?
N9 Tb1 N3 107.87(10) . . ?
N14 Tb1 N3 69.61(9) . . ?
N12 Tb1 N3 83.21(10) . . ?
N1 Tb1 N3 70.33(10) . . ?
N2 Tb1 N3 143.98(10) . . ?
N9 Tb1 N13 143.41(9) . . ?
N14 Tb1 N13 143.82(10) . . ?
N12 Tb1 N13 69.36(10) . . ?
N1 Tb1 N13 83.01(10) . . ?
N2 Tb1 N13 107.66(10) . . ?
N3 Tb1 N13 84.24(10) . . ?
N9 Tb1 N11 82.04(10) . . ?
N14 Tb1 N11 143.18(10) . . ?
N12 Tb1 N11 108.50(10) . . ?
N1 Tb1 N11 82.54(10) . . ?
N2 Tb1 N11 69.33(10) . . ?
N3 Tb1 N11 144.78(9) . . ?
N13 Tb1 N11 70.19(9) . . ?
C11 N1 C4 107.7(3) . . ?
C11 N1 Tb1 123.4(2) . . ?
C4 N1 Tb1 125.9(2) . . ?
C39 O1 C67 117.6(3) . . ?
C56 O2 C72 117.8(3) . . ?
C25 N2 C18 107.6(3) . . ?
C25 N2 Tb1 122.6(2) . . ?
C18 N2 Tb1 123.1(2) . . ?
C16 N3 C15 106.8(3) . . ?
C16 N3 Tb1 122.1(2) . . ?
C15 N3 Tb1 119.3(2) . . ?
C18 N4 C7 123.6(3) . . ?
C26 N5 C16 123.0(3) . . ?
C9 N6 C33 123.4(3) . . ?
C14 N7 C22 122.9(3) . . ?
C4 N8 C19 122.8(3) . . ?
C19 N9 C35 106.9(3) . . ?
C19 N9 Tb1 123.8(2) . . ?
C35 N9 Tb1 120.7(2) . . ?
C15 N10 C11 123.2(3) . . ?
C41 O3 C76 118.1(3) . . ?
C20 N11 C22 107.5(3) . . ?
C20 N11 Tb1 123.1(2) . . ?
C22 N11 Tb1 123.0(2) . . ?
C7 N12 C33 107.2(3) . . ?
C7 N12 Tb1 123.8(2) . . ?
C33 N12 Tb1 123.2(2) . . ?
C14 N13 C9 108.3(3) . . ?
C14 N13 Tb1 120.6(2) . . ?
C9 N13 Tb1 121.6(2) . . ?
C34 N14 C26 107.6(3) . . ?
C34 N14 Tb1 123.9(2) . . ?
C26 N14 Tb1 125.8(2) . . ?
C42 O4 C86 118.1(4) . . ?
C49 O5 C47 117.5(3) . . ?
C35 N15 C34 123.2(3) . . ?
C30 N16 C78 107.6(4) . . ?
C30 N16 C65 110.3(4) . . ?
C78 N16 C65 112.5(4) . . ?
C30 N16 C54 110.0(4) . . ?
C78 N16 C54 110.0(4) . . ?
C65 N16 C54 106.4(4) . . ?
C44 O6 C88 117.5(4) . . ?
C55 O7 C100 117.1(4) . . ?
C25 N17 C20 122.5(3) . . ?
C43 O8 C69 117.3(3) . . ?
C6 C1 C32 122.0(4) . . ?
C6 C1 C11 106.9(3) . . ?
C32 C1 C11 131.1(4) . . ?
C5 C2 C38 121.1(3) . . ?
C5 C2 C16 105.6(3) . . ?
C38 C2 C16 133.2(3) . . ?
C43 C3 C5 117.7(4) . . ?
N8 C4 N1 127.9(3) . . ?
N8 C4 C6 122.6(3) . . ?
N1 C4 C6 109.5(3) . . ?
C2 C5 C3 121.5(3) . . ?
C2 C5 C15 107.6(3) . . ?
C3 C5 C15 130.9(3) . . ?
C1 C6 C36 120.6(4) . . ?
C1 C6 C4 106.1(3) . . ?
C36 C6 C4 133.1(4) . . ?
C58 O9 C79 118.9(3) . . ?
N4 C7 N12 127.8(3) . . ?
N4 C7 C48 121.9(4) . . ?
N12 C7 C48 110.3(3) . . ?
C21 C8 C29 121.0(4) . . ?
C21 C8 C19 106.1(3) . . ?
C29 C8 C19 132.9(4) . . ?
N6 C9 N13 127.4(3) . . ?
N6 C9 C10 123.3(3) . . ?
N13 C9 C10 109.2(3) . . ?
C12 C10 C59 120.7(4) . . ?
C12 C10 C9 106.8(3) . . ?
C59 C10 C9 132.5(4) . . ?
N10 C11 N1 128.4(3) . . ?
N10 C11 C1 121.7(3) . . ?
N1 C11 C1 109.8(3) . . ?
C10 C12 C45 122.0(4) . . ?
C10 C12 C14 106.5(3) . . ?
C45 C12 C14 131.5(4) . . ?
C23 C13 C17 121.5(3) . . ?
C23 C13 C22 106.4(3) . . ?
C17 C13 C22 132.1(3) . . ?
N7 C14 N13 128.8(3) . . ?
N7 C14 C12 122.1(3) . . ?
N13 C14 C12 109.0(3) . . ?
C50 O10 C96 116.8(4) . . ?
N10 C15 N3 127.1(3) . . ?
N10 C15 C5 123.3(3) . . ?
N3 C15 C5 109.4(3) . . ?
N5 C16 N3 125.7(3) . . ?
N5 C16 C2 123.7(3) . . ?
N3 C16 C2 110.4(3) . . ?
C41 C17 C13 117.8(4) . . ?
N4 C18 N2 128.0(4) . . ?
N4 C18 C24 122.5(4) . . ?
N2 C18 C24 109.5(3) . . ?
C77 O11 C108 116.5(6) . . ?
N8 C19 N9 126.7(3) . . ?
N8 C19 C8 122.8(3) . . ?
N9 C19 C8 110.4(3) . . ?
N17 C20 N11 127.4(3) . . ?
N17 C20 C23 122.7(3) . . ?
N11 C20 C23 109.9(3) . . ?
C8 C21 C27 121.9(4) . . ?
C8 C21 C35 106.5(3) . . ?
C27 C21 C35 131.6(4) . . ?
N7 C22 N11 127.6(3) . . ?
N7 C22 C13 122.8(3) . . ?
N11 C22 C13 109.6(3) . . ?
C46 O12 C95 119.1(4) . . ?
C13 C23 C61 121.4(3) . . ?
C13 C23 C20 106.5(3) . . ?
C61 C23 C20 132.1(3) . . ?
C28 C24 C73 121.7(4) . . ?
C28 C24 C18 106.4(3) . . ?
C73 C24 C18 131.8(4) . . ?
N17 C25 N2 127.8(3) . . ?
N17 C25 C28 122.5(3) . . ?
N2 C25 C28 109.6(3) . . ?
N5 C26 N14 128.5(3) . . ?
N5 C26 C37 122.4(3) . . ?
N14 C26 C37 109.1(3) . . ?
C39 C27 C21 117.4(4) . . ?
C62 O13 C152 116.5(5) . . ?
C24 C28 C64 121.1(4) . . ?
C24 C28 C25 106.6(3) . . ?
C64 C28 C25 132.3(4) . . ?
C42 C29 C8 117.9(4) . . ?
C82 C30 N16 115.8(4) . . ?
C37 C31 C40 121.0(3) . . ?
C37 C31 C34 106.4(3) . . ?
C40 C31 C34 132.5(4) . . ?
C62 C32 C1 117.3(4) . . ?
N6 C33 N12 127.0(3) . . ?
N6 C33 C51 123.5(3) . . ?
N12 C33 C51 109.4(3) . . ?
N15 C34 N14 128.1(3) . . ?
N15 C34 C31 121.6(3) . . ?
N14 C34 C31 110.3(3) . . ?
N15 C35 N9 127.6(3) . . ?
N15 C35 C21 122.8(3) . . ?
N9 C35 C21 109.6(3) . . ?
C44 C36 C6 117.7(4) . . ?
C31 C37 C60 121.2(3) . . ?
C31 C37 C26 106.5(3) . . ?
C60 C37 C26 132.2(4) . . ?
C58 C38 C2 118.1(4) . . ?
O1 C39 C27 124.9(4) . . ?
O1 C39 C42 113.6(4) . . ?
C27 C39 C42 121.5(4) . . ?
C128 O14 C68 123.3(11) . . ?
C144 O14 C68 121.6(6) . . ?
C50 C40 C31 118.1(4) . . ?
C71 O15 C110 118.2(7) . . ?
C71 O15 C163 117.4(18) . . ?
O3 C41 C17 126.2(4) . . ?
O3 C41 C56 113.2(3) . . ?
C17 C41 C56 120.7(3) . . ?
O4 C42 C29 124.8(4) . . ?
O4 C42 C39 114.8(4) . . ?
C29 C42 C39 120.4(4) . . ?
O8 C43 C3 124.5(4) . . ?
O8 C43 C58 114.7(4) . . ?
C3 C43 C58 120.8(4) . . ?
C97 O16 C63 119.6(4) . . ?
O6 C44 C36 124.2(4) . . ?
O6 C44 C62 114.7(4) . . ?
C36 C44 C62 121.0(4) . . ?
C46 C45 C12 117.3(4) . . ?
O12 C46 C45 124.1(5) . . ?
O12 C46 C68 114.8(4) . . ?
C45 C46 C68 121.1(4) . . ?
O5 C47 C66 108.2(4) . . ?
C51 C48 C52 121.8(4) . . ?
C51 C48 C7 106.4(3) . . ?
C52 C48 C7 131.7(4) . . ?
O5 C49 C60 124.0(4) . . ?
O5 C49 C50 115.3(4) . . ?
C60 C49 C50 120.7(4) . . ?
C40 C50 O10 124.3(4) . . ?
C40 C50 C49 121.2(4) . . ?
O10 C50 C49 114.5(4) . . ?
C48 C51 C57 120.1(4) . . ?
C48 C51 C33 106.6(3) . . ?
C57 C51 C33 133.3(4) . . ?
C55 C52 C48 118.5(4) . . ?
C54 C53 C80 111.2(4) . . ?
C53 C54 N16 115.5(4) . . ?
C52 C55 O7 125.8(5) . . ?
C52 C55 C63 119.7(4) . . ?
O7 C55 C63 114.4(4) . . ?
O2 C56 C61 126.1(4) . . ?
O2 C56 C41 113.1(3) . . ?
C61 C56 C41 120.8(3) . . ?
C63 C57 C51 117.8(4) . . ?
O9 C58 C38 124.9(4) . . ?
O9 C58 C43 114.3(4) . . ?
C38 C58 C43 120.8(4) . . ?
C68 C59 C10 117.8(4) . . ?
C49 C60 C37 117.6(4) . . ?
C56 C61 C23 117.7(4) . . ?
C32 C62 O13 124.6(5) . . ?
C32 C62 C44 121.3(4) . . ?
O13 C62 C44 114.1(4) . . ?
O16 C63 C57 125.7(5) . . ?
O16 C63 C55 112.3(4) . . ?
C57 C63 C55 122.0(4) . . ?
C77 C64 C28 116.8(4) . . ?
N16 C65 C90 115.7(4) . . ?
C47 C66 C84 112.1(4) . . ?
O1 C67 C74 106.7(4) . . ?
O14 C68 C59 120.9(5) . . ?
O14 C68 C46 117.8(4) . . ?
C59 C68 C46 121.2(4) . . ?
O8 C69 C98 109.2(4) . . ?
C75 C70 C76 113.1(4) . . ?
O15 C71 C73 124.9(5) . . ?
O15 C71 C77 114.5(5) . . ?
C73 C71 C77 120.5(4) . . ?
O2 C72 C85 106.5(4) . . ?
C71 C73 C24 117.9(4) . . ?
C83 C74 C67 115.7(5) . . ?
C70 C75 C81 112.6(5) . . ?
O3 C76 C70 106.6(3) . . ?
O11 C77 C64 117.3(5) . . ?
O11 C77 C71 120.6(4) . . ?
C64 C77 C71 121.9(4) . . ?
C169 C78 N16 117.7(15) . . ?
N16 C78 C121 111.7(7) . . ?
O9 C79 C164 109.7(5) . . ?
O9 C79 C114 104.3(7) . . ?
C87 C80 C53 113.2(4) . . ?
C30 C82 C101 110.2(5) . . ?
C74 C83 C93 113.1(5) . . ?
C94 C84 C66 113.6(5) . . ?
C89 C85 C72 114.1(5) . . ?
O4 C86 C91 109.0(4) . . ?
O6 C88 C99 107.3(5) . . ?
C106 C89 C85 113.7(6) . . ?
C92 C90 C65 112.8(8) . . ?
C104 C91 C86 114.1(6) . . ?
C90 C92 C102 104.0(7) . . ?
O12 C95 C123 108.7(5) . . ?
O10 C96 C167 114.8(8) . . ?
O10 C96 C111 95.2(8) . . ?
O16 C97 C116 110.1(5) . . ?
C118 C98 C69 119.0(7) . . ?
C120 C99 C88 115.9(6) . . ?
O7 C100 C115 108.5(6) . . ?
C107 C101 C82 112.2(6) . . ?
C91 C104 C113 116.6(7) . . ?
O11 C108 C117 111.2(8) . . ?
O15 C110 C135 109.8(13) . . ?
C166 C111 C96 104.8(15) . . ?
C109 C112 C164 118.1(18) . . ?
C165 C114 C79 112.1(16) . . ?
C130 C115 C100 114.5(9) . . ?
C97 C116 C142 110.3(7) . . ?
C119 C117 C108 122.9(9) . . ?
C98 C118 C105 122.2(7) . . ?
C131 C119 C117 128.1(10) . . ?
C99 C120 C103 117.7(7) . . ?
C134 C121 C78 107.4(16) . . ?
C124 C123 C95 116.9(7) . . ?
C123 C124 C126 114.5(9) . . ?
O14 C128 C148 116(2) . . ?
C115 C130 C133 105.4(10) . . ?
C167 C132 C127 105.1(14) . . ?
C121 C134 C129 107.8(18) . . ?
C136 C135 C110 112.8(13) . . ?
C135 C136 C160 104.7(14) . . ?
C148 C140 C147 90(2) . . ?
C143 C142 C116 114.7(17) . . ?
O14 C144 C146 106.6(13) . . ?
C147 C145 C146 103.0(17) . . ?
C144 C146 C145 111.5(17) . . ?
C140 C148 C128 83.3(18) . . ?
C153 C152 O13 103.8(11) . . ?
C156 C154 C153 98.7(13) . . ?
C152 C153 C154 110.6(13) . . ?
O15 C163 C161 94(3) . . ?
C163 C161 C162 109.7(19) . . ?
C161 C162 C160 107(2) . . ?
C112 C164 C79 109.7(15) . . ?
C114 C165 C109 110.4(17) . . ?
C127 C166 C111 102.1(16) . . ?
C132 C167 C96 106.4(14) . . ?
C129 C168 C169 102(2) . . ?
C78 C169 C168 111.8(15) . . ?
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
Tb1 N9 2.418(3) . ?
Tb1 N14 2.425(3) . ?
Tb1 N12 2.432(3) . ?
Tb1 N1 2.432(3) . ?
Tb1 N2 2.433(3) . ?
Tb1 N3 2.435(3) . ?
Tb1 N13 2.438(3) . ?
Tb1 N11 2.440(3) . ?
N1 C11 1.365(4) . ?
N1 C4 1.367(4) . ?
O1 C39 1.360(5) . ?
O1 C67 1.435(5) . ?
O2 C56 1.361(4) . ?
O2 C72 1.417(5) . ?
N2 C25 1.364(5) . ?
N2 C18 1.380(5) . ?
N3 C16 1.374(4) . ?
N3 C15 1.385(4) . ?
N4 C18 1.319(5) . ?
N4 C7 1.338(5) . ?
N5 C26 1.322(5) . ?
N5 C16 1.344(4) . ?
N6 C9 1.329(4) . ?
N6 C33 1.334(5) . ?
N7 C14 1.330(5) . ?
N7 C22 1.333(4) . ?
N8 C4 1.338(5) . ?
N8 C19 1.341(5) . ?
N9 C19 1.363(4) . ?
N9 C35 1.380(5) . ?
N10 C15 1.322(4) . ?
N10 C11 1.338(5) . ?
O3 C41 1.362(4) . ?
O3 C76 1.426(5) . ?
N11 C20 1.366(4) . ?
N11 C22 1.376(4) . ?
N12 C7 1.364(5) . ?
N12 C33 1.374(4) . ?
N13 C14 1.366(5) . ?
N13 C9 1.372(4) . ?
N14 C34 1.365(4) . ?
N14 C26 1.374(4) . ?
O4 C42 1.360(5) . ?
O4 C86 1.417(6) . ?
O5 C49 1.369(5) . ?
O5 C47 1.419(5) . ?
N15 C35 1.327(5) . ?
N15 C34 1.331(4) . ?
N16 C30 1.510(6) . ?
N16 C78 1.513(7) . ?
N16 C65 1.519(6) . ?
N16 C54 1.536(6) . ?
O6 C44 1.368(5) . ?
O6 C88 1.414(6) . ?
O7 C55 1.367(5) . ?
O7 C100 1.434(7) . ?
N17 C25 1.335(5) . ?
N17 C20 1.342(4) . ?
O8 C43 1.361(5) . ?
O8 C69 1.428(5) . ?
C1 C6 1.376(5) . ?
C1 C32 1.401(5) . ?
C1 C11 1.454(5) . ?
C2 C5 1.387(5) . ?
C2 C38 1.390(5) . ?
C2 C16 1.454(5) . ?
C3 C43 1.378(5) . ?
C3 C5 1.402(5) . ?
C4 C6 1.468(5) . ?
C5 C15 1.443(5) . ?
C6 C36 1.398(5) . ?
O9 C58 1.360(5) . ?
O9 C79 1.418(5) . ?
C7 C48 1.450(5) . ?
C8 C21 1.384(5) . ?
C8 C29 1.393(5) . ?
C8 C19 1.458(5) . ?
C9 C10 1.457(5) . ?
C10 C12 1.382(5) . ?
C10 C59 1.396(5) . ?
C12 C45 1.387(6) . ?
C12 C14 1.467(5) . ?
C13 C23 1.384(5) . ?
C13 C17 1.394(5) . ?
C13 C22 1.458(5) . ?
O10 C50 1.386(5) . ?
O10 C96 1.401(7) . ?
C17 C41 1.380(5) . ?
C18 C24 1.459(6) . ?
O11 C77 1.381(5) . ?
O11 C108 1.384(8) . ?
C20 C23 1.457(5) . ?
C21 C27 1.390(5) . ?
C21 C35 1.459(5) . ?
O12 C46 1.363(6) . ?
O12 C95 1.384(7) . ?
C23 C61 1.399(5) . ?
C24 C28 1.382(5) . ?
C24 C73 1.385(6) . ?
C25 C28 1.462(5) . ?
C26 C37 1.476(5) . ?
C27 C39 1.370(5) . ?
O13 C62 1.370(5) . ?
O13 C152 1.453(10) . ?
C28 C64 1.396(5) . ?
C29 C42 1.381(6) . ?
C30 C82 1.508(7) . ?
C31 C37 1.381(5) . ?
C31 C40 1.390(5) . ?
C31 C34 1.458(5) . ?
C32 C62 1.367(6) . ?
C33 C51 1.460(5) . ?
C36 C44 1.382(6) . ?
C37 C60 1.394(5) . ?
C38 C58 1.382(5) . ?
C39 C42 1.420(6) . ?
O14 C128 1.206(18) . ?
O14 C144 1.315(12) . ?
O14 C68 1.375(5) . ?
C40 C50 1.365(6) . ?
O15 C71 1.365(6) . ?
O15 C110 1.40(2) . ?
O15 C163 1.50(6) . ?
C41 C56 1.430(5) . ?
C43 C58 1.425(6) . ?
O16 C97 1.345(7) . ?
O16 C63 1.370(5) . ?
C44 C62 1.406(6) . ?
C45 C46 1.381(6) . ?
C46 C68 1.404(7) . ?
C47 C66 1.503(6) . ?
C48 C51 1.377(6) . ?
C48 C52 1.400(5) . ?
C49 C60 1.378(5) . ?
C49 C50 1.408(6) . ?
C51 C57 1.398(5) . ?
C52 C55 1.360(6) . ?
C53 C54 1.503(6) . ?
C53 C80 1.521(6) . ?
C55 C63 1.414(7) . ?
C56 C61 1.378(5) . ?
C57 C63 1.373(6) . ?
C59 C68 1.376(6) . ?
C64 C77 1.389(6) . ?
C65 C90 1.603(9) . ?
C66 C84 1.532(7) . ?
C67 C74 1.521(6) . ?
C69 C98 1.486(7) . ?
C70 C75 1.498(6) . ?
C70 C76 1.521(5) . ?
C71 C73 1.377(7) . ?
C71 C77 1.397(7) . ?
C72 C85 1.532(6) . ?
C74 C83 1.473(7) . ?
C75 C81 1.515(6) . ?
C78 C169 1.43(3) . ?
C78 C121 1.59(2) . ?
C79 C164 1.547(11) . ?
C79 C114 1.626(18) . ?
C80 C87 1.503(7) . ?
C82 C101 1.530(8) . ?
C83 C93 1.493(7) . ?
C84 C94 1.480(7) . ?
C85 C89 1.500(9) . ?
C86 C91 1.512(7) . ?
C88 C99 1.520(7) . ?
C89 C106 1.494(7) . ?
C90 C92 1.392(9) . ?
C91 C104 1.451(9) . ?
C92 C102 1.647(10) . ?
C95 C123 1.522(9) . ?
C96 C167 1.503(12) . ?
C96 C111 1.66(2) . ?
C97 C116 1.526(7) . ?
C98 C118 1.355(8) . ?
C99 C120 1.409(9) . ?
C100 C115 1.553(9) . ?
C101 C107 1.501(9) . ?
C103 C120 1.451(9) . ?
C104 C113 1.536(9) . ?
C105 C118 1.490(8) . ?
C108 C117 1.481(10) . ?
C109 C112 1.444(18) . ?
C109 C165 1.49(2) . ?
C110 C135 1.505(14) . ?
C111 C166 1.56(3) . ?
C112 C164 1.50(3) . ?
C114 C165 1.39(3) . ?
C115 C130 1.339(10) . ?
C116 C142 1.579(12) . ?
C117 C119 1.386(10) . ?
C119 C131 1.383(12) . ?
C121 C134 1.29(2) . ?
C123 C124 1.391(11) . ?
C124 C126 1.526(10) . ?
C127 C166 1.524(16) . ?
C127 C132 1.741(18) . ?
C128 C148 1.79(4) . ?
C129 C168 1.61(3) . ?
C129 C134 1.631(18) . ?
C130 C133 1.640(12) . ?
C132 C167 1.41(3) . ?
C135 C136 1.508(13) . ?
C136 C160 1.573(17) . ?
C140 C148 1.495(19) . ?
C140 C147 1.581(18) . ?
C142 C143 1.352(14) . ?
C144 C146 1.492(16) . ?
C145 C147 1.442(17) . ?
C145 C146 1.503(15) . ?
C152 C153 1.412(11) . ?
C154 C156 1.430(13) . ?
C154 C153 1.432(11) . ?
C160 C162 1.56(2) . ?
C163 C161 1.52(2) . ?
C161 C162 1.54(2) . ?
C168 C169 1.67(3) . ?
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
C19 N8 C4 N1 -9.0(6) . . . . ?
C19 N8 C4 C6 168.4(3) . . . . ?
C11 N1 C4 N8 175.1(4) . . . . ?
Tb1 N1 C4 N8 -24.3(5) . . . . ?
C11 N1 C4 C6 -2.6(4) . . . . ?
Tb1 N1 C4 C6 158.1(2) . . . . ?
C38 C2 C5 C3 -0.6(6) . . . . ?
C16 C2 C5 C3 177.3(3) . . . . ?
C38 C2 C5 C15 -178.0(3) . . . . ?
C16 C2 C5 C15 -0.1(4) . . . . ?
C43 C3 C5 C2 -0.7(6) . . . . ?
C43 C3 C5 C15 176.0(4) . . . . ?
C32 C1 C6 C36 0.8(6) . . . . ?
C11 C1 C6 C36 -176.6(4) . . . . ?
C32 C1 C6 C4 177.4(4) . . . . ?
C11 C1 C6 C4 -0.1(4) . . . . ?
N8 C4 C6 C1 -176.2(3) . . . . ?
N1 C4 C6 C1 1.6(4) . . . . ?
N8 C4 C6 C36 -0.3(7) . . . . ?
N1 C4 C6 C36 177.5(4) . . . . ?
C18 N4 C7 N12 -4.7(6) . . . . ?
C18 N4 C7 C48 172.3(4) . . . . ?
C33 N12 C7 N4 173.4(4) . . . . ?
Tb1 N12 C7 N4 -33.0(5) . . . . ?
C33 N12 C7 C48 -3.9(4) . . . . ?
Tb1 N12 C7 C48 149.8(3) . . . . ?
C33 N6 C9 N13 -1.6(6) . . . . ?
C33 N6 C9 C10 175.8(3) . . . . ?
C14 N13 C9 N6 174.0(4) . . . . ?
Tb1 N13 C9 N6 -39.6(5) . . . . ?
C14 N13 C9 C10 -3.7(4) . . . . ?
Tb1 N13 C9 C10 142.6(2) . . . . ?
N6 C9 C10 C12 -176.6(4) . . . . ?
N13 C9 C10 C12 1.3(4) . . . . ?
N6 C9 C10 C59 6.6(7) . . . . ?
N13 C9 C10 C59 -175.5(4) . . . . ?
C15 N10 C11 N1 10.4(6) . . . . ?
C15 N10 C11 C1 -165.0(3) . . . . ?
C4 N1 C11 N10 -173.4(3) . . . . ?
Tb1 N1 C11 N10 25.4(5) . . . . ?
C4 N1 C11 C1 2.5(4) . . . . ?
Tb1 N1 C11 C1 -158.7(2) . . . . ?
C6 C1 C11 N10 174.8(3) . . . . ?
C32 C1 C11 N10 -2.4(6) . . . . ?
C6 C1 C11 N1 -1.5(4) . . . . ?
C32 C1 C11 N1 -178.6(4) . . . . ?
C59 C10 C12 C45 1.2(7) . . . . ?
C9 C10 C12 C45 -176.0(4) . . . . ?
C59 C10 C12 C14 178.8(4) . . . . ?
C9 C10 C12 C14 1.5(4) . . . . ?
C22 N7 C14 N13 0.5(6) . . . . ?
C22 N7 C14 C12 -176.7(4) . . . . ?
C9 N13 C14 N7 -172.8(4) . . . . ?
Tb1 N13 C14 N7 40.4(5) . . . . ?
C9 N13 C14 C12 4.6(4) . . . . ?
Tb1 N13 C14 C12 -142.1(3) . . . . ?
C10 C12 C14 N7 173.9(4) . . . . ?
C45 C12 C14 N7 -9.0(7) . . . . ?
C10 C12 C14 N13 -3.8(4) . . . . ?
C45 C12 C14 N13 173.4(5) . . . . ?
C11 N10 C15 N3 1.2(6) . . . . ?
C11 N10 C15 C5 175.6(3) . . . . ?
C16 N3 C15 N10 171.0(3) . . . . ?
Tb1 N3 C15 N10 -45.3(5) . . . . ?
C16 N3 C15 C5 -4.1(4) . . . . ?
Tb1 N3 C15 C5 139.7(2) . . . . ?
C2 C5 C15 N10 -172.7(3) . . . . ?
C3 C5 C15 N10 10.2(6) . . . . ?
C2 C5 C15 N3 2.6(4) . . . . ?
C3 C5 C15 N3 -174.5(4) . . . . ?
C26 N5 C16 N3 -3.2(6) . . . . ?
C26 N5 C16 C2 -178.2(4) . . . . ?
C15 N3 C16 N5 -171.5(3) . . . . ?
Tb1 N3 C16 N5 46.0(5) . . . . ?
C15 N3 C16 C2 4.1(4) . . . . ?
Tb1 N3 C16 C2 -138.5(2) . . . . ?
C5 C2 C16 N5 173.2(3) . . . . ?
C38 C2 C16 N5 -9.3(7) . . . . ?
C5 C2 C16 N3 -2.5(4) . . . . ?
C38 C2 C16 N3 175.1(4) . . . . ?
C23 C13 C17 C41 -1.5(6) . . . . ?
C22 C13 C17 C41 179.2(4) . . . . ?
C7 N4 C18 N2 4.1(7) . . . . ?
C7 N4 C18 C24 -173.6(4) . . . . ?
C25 N2 C18 N4 -174.5(4) . . . . ?
Tb1 N2 C18 N4 33.7(6) . . . . ?
C25 N2 C18 C24 3.6(4) . . . . ?
Tb1 N2 C18 C24 -148.3(3) . . . . ?
C4 N8 C19 N9 -0.3(6) . . . . ?
C4 N8 C19 C8 -176.2(3) . . . . ?
C35 N9 C19 N8 -170.7(4) . . . . ?
Tb1 N9 C19 N8 41.5(5) . . . . ?
C35 N9 C19 C8 5.7(4) . . . . ?
Tb1 N9 C19 C8 -142.1(3) . . . . ?
C21 C8 C19 N8 173.7(4) . . . . ?
C29 C8 C19 N8 -7.7(7) . . . . ?
C21 C8 C19 N9 -2.9(4) . . . . ?
C29 C8 C19 N9 175.8(4) . . . . ?
C25 N17 C20 N11 5.9(6) . . . . ?
C25 N17 C20 C23 -170.7(3) . . . . ?
C22 N11 C20 N17 -173.2(4) . . . . ?
Tb1 N11 C20 N17 34.3(5) . . . . ?
C22 N11 C20 C23 3.8(4) . . . . ?
Tb1 N11 C20 C23 -148.7(2) . . . . ?
C29 C8 C21 C27 -1.6(6) . . . . ?
C19 C8 C21 C27 177.3(4) . . . . ?
C29 C8 C21 C35 -179.9(4) . . . . ?
C19 C8 C21 C35 -1.0(4) . . . . ?
C14 N7 C22 N11 -5.8(6) . . . . ?
C14 N7 C22 C13 172.6(3) . . . . ?
C20 N11 C22 N7 176.0(4) . . . . ?
Tb1 N11 C22 N7 -31.5(5) . . . . ?
C20 N11 C22 C13 -2.6(4) . . . . ?
Tb1 N11 C22 C13 149.9(2) . . . . ?
C23 C13 C22 N7 -178.3(3) . . . . ?
C17 C13 C22 N7 1.1(7) . . . . ?
C23 C13 C22 N11 0.4(4) . . . . ?
C17 C13 C22 N11 179.7(4) . . . . ?
C17 C13 C23 C61 2.8(6) . . . . ?
C22 C13 C23 C61 -177.7(4) . . . . ?
C17 C13 C23 C20 -177.6(4) . . . . ?
C22 C13 C23 C20 1.9(4) . . . . ?
N17 C20 C23 C13 173.6(3) . . . . ?
N11 C20 C23 C13 -3.5(4) . . . . ?
N17 C20 C23 C61 -6.9(7) . . . . ?
N11 C20 C23 C61 176.0(4) . . . . ?
N4 C18 C24 C28 177.7(4) . . . . ?
N2 C18 C24 C28 -0.5(5) . . . . ?
N4 C18 C24 C73 -1.7(8) . . . . ?
N2 C18 C24 C73 -179.8(5) . . . . ?
C20 N17 C25 N2 -4.6(6) . . . . ?
C20 N17 C25 C28 171.4(4) . . . . ?
C18 N2 C25 N17 171.2(4) . . . . ?
Tb1 N2 C25 N17 -36.8(5) . . . . ?
C18 N2 C25 C28 -5.2(4) . . . . ?
Tb1 N2 C25 C28 146.8(3) . . . . ?
C16 N5 C26 N14 -10.0(6) . . . . ?
C16 N5 C26 C37 167.2(4) . . . . ?
C34 N14 C26 N5 175.5(4) . . . . ?
Tb1 N14 C26 N5 -22.4(6) . . . . ?
C34 N14 C26 C37 -2.0(4) . . . . ?
Tb1 N14 C26 C37 160.1(2) . . . . ?
C8 C21 C27 C39 -0.2(7) . . . . ?
C35 C21 C27 C39 177.6(4) . . . . ?
C73 C24 C28 C64 -1.8(7) . . . . ?
C18 C24 C28 C64 178.8(4) . . . . ?
C73 C24 C28 C25 176.8(4) . . . . ?
C18 C24 C28 C25 -2.5(5) . . . . ?
N17 C25 C28 C24 -171.7(4) . . . . ?
N2 C25 C28 C24 4.9(5) . . . . ?
N17 C25 C28 C64 6.7(7) . . . . ?
N2 C25 C28 C64 -176.7(4) . . . . ?
C21 C8 C29 C42 1.1(6) . . . . ?
C19 C8 C29 C42 -177.4(4) . . . . ?
C78 N16 C30 C82 174.6(4) . . . . ?
C65 N16 C30 C82 51.5(6) . . . . ?
C54 N16 C30 C82 -65.6(5) . . . . ?
C6 C1 C32 C62 -0.5(7) . . . . ?
C11 C1 C32 C62 176.3(4) . . . . ?
C9 N6 C33 N12 4.9(6) . . . . ?
C9 N6 C33 C51 -170.4(4) . . . . ?
C7 N12 C33 N6 -171.9(4) . . . . ?
Tb1 N12 C33 N6 34.2(5) . . . . ?
C7 N12 C33 C51 3.9(4) . . . . ?
Tb1 N12 C33 C51 -149.9(2) . . . . ?
C35 N15 C34 N14 12.8(6) . . . . ?
C35 N15 C34 C31 -163.8(4) . . . . ?
C26 N14 C34 N15 -173.6(4) . . . . ?
Tb1 N14 C34 N15 23.9(6) . . . . ?
C26 N14 C34 C31 3.4(4) . . . . ?
Tb1 N14 C34 C31 -159.2(3) . . . . ?
C37 C31 C34 N15 173.7(4) . . . . ?
C40 C31 C34 N15 -2.3(7) . . . . ?
C37 C31 C34 N14 -3.4(5) . . . . ?
C40 C31 C34 N14 -179.5(5) . . . . ?
C34 N15 C35 N9 -3.3(6) . . . . ?
C34 N15 C35 C21 173.2(4) . . . . ?
C19 N9 C35 N15 170.5(4) . . . . ?
Tb1 N9 C35 N15 -40.5(5) . . . . ?
C19 N9 C35 C21 -6.3(4) . . . . ?
Tb1 N9 C35 C21 142.7(3) . . . . ?
C8 C21 C35 N15 -172.5(4) . . . . ?
C27 C21 C35 N15 9.5(7) . . . . ?
C8 C21 C35 N9 4.6(5) . . . . ?
C27 C21 C35 N9 -173.5(4) . . . . ?
C1 C6 C36 C44 -0.8(6) . . . . ?
C4 C6 C36 C44 -176.2(4) . . . . ?
C40 C31 C37 C60 2.2(7) . . . . ?
C34 C31 C37 C60 -174.4(4) . . . . ?
C40 C31 C37 C26 178.7(4) . . . . ?
C34 C31 C37 C26 2.1(5) . . . . ?
N5 C26 C37 C31 -177.8(4) . . . . ?
N14 C26 C37 C31 -0.1(5) . . . . ?
N5 C26 C37 C60 -1.9(7) . . . . ?
N14 C26 C37 C60 175.8(4) . . . . ?
C5 C2 C38 C58 2.0(6) . . . . ?
C16 C2 C38 C58 -175.3(4) . . . . ?
C67 O1 C39 C27 -5.0(7) . . . . ?
C67 O1 C39 C42 175.8(4) . . . . ?
C21 C27 C39 O1 -176.8(4) . . . . ?
C21 C27 C39 C42 2.4(7) . . . . ?
C37 C31 C40 C50 -1.1(7) . . . . ?
C34 C31 C40 C50 174.5(5) . . . . ?
C76 O3 C41 C17 0.7(7) . . . . ?
C76 O3 C41 C56 -177.8(4) . . . . ?
C13 C17 C41 O3 179.7(4) . . . . ?
C13 C17 C41 C56 -1.9(6) . . . . ?
C86 O4 C42 C29 9.8(8) . . . . ?
C86 O4 C42 C39 -171.1(5) . . . . ?
C8 C29 C42 O4 -179.8(4) . . . . ?
C8 C29 C42 C39 1.0(7) . . . . ?
O1 C39 C42 O4 -2.8(6) . . . . ?
C27 C39 C42 O4 177.9(4) . . . . ?
O1 C39 C42 C29 176.4(4) . . . . ?
C27 C39 C42 C29 -2.9(7) . . . . ?
C69 O8 C43 C3 -2.2(8) . . . . ?
C69 O8 C43 C58 178.7(5) . . . . ?
C5 C3 C43 O8 -178.5(4) . . . . ?
C5 C3 C43 C58 0.6(7) . . . . ?
C88 O6 C44 C36 0.4(7) . . . . ?
C88 O6 C44 C62 178.8(5) . . . . ?
C6 C36 C44 O6 178.7(4) . . . . ?
C6 C36 C44 C62 0.4(7) . . . . ?
C10 C12 C45 C46 0.0(7) . . . . ?
C14 C12 C45 C46 -176.9(5) . . . . ?
C95 O12 C46 C45 -8.9(10) . . . . ?
C95 O12 C46 C68 171.7(6) . . . . ?
C12 C45 C46 O12 178.9(6) . . . . ?
C12 C45 C46 C68 -1.7(8) . . . . ?
C49 O5 C47 C66 -177.5(5) . . . . ?
N4 C7 C48 C51 -175.1(4) . . . . ?
N12 C7 C48 C51 2.4(5) . . . . ?
N4 C7 C48 C52 2.3(7) . . . . ?
N12 C7 C48 C52 179.7(4) . . . . ?
C47 O5 C49 C60 -5.3(8) . . . . ?
C47 O5 C49 C50 175.8(5) . . . . ?
C31 C40 C50 O10 178.5(5) . . . . ?
C31 C40 C50 C49 -1.7(8) . . . . ?
C96 O10 C50 C40 -9.3(9) . . . . ?
C96 O10 C50 C49 170.8(6) . . . . ?
O5 C49 C50 C40 -177.6(5) . . . . ?
C60 C49 C50 C40 3.5(8) . . . . ?
O5 C49 C50 O10 2.3(7) . . . . ?
C60 C49 C50 O10 -176.7(5) . . . . ?
C52 C48 C51 C57 0.2(7) . . . . ?
C7 C48 C51 C57 177.9(4) . . . . ?
C52 C48 C51 C33 -177.6(4) . . . . ?
C7 C48 C51 C33 0.1(4) . . . . ?
N6 C33 C51 C48 173.6(4) . . . . ?
N12 C33 C51 C48 -2.5(4) . . . . ?
N6 C33 C51 C57 -3.9(7) . . . . ?
N12 C33 C51 C57 -179.9(4) . . . . ?
C51 C48 C52 C55 0.1(7) . . . . ?
C7 C48 C52 C55 -176.9(5) . . . . ?
C80 C53 C54 N16 -173.7(4) . . . . ?
C30 N16 C54 C53 -62.3(6) . . . . ?
C78 N16 C54 C53 56.1(6) . . . . ?
C65 N16 C54 C53 178.3(5) . . . . ?
C48 C52 C55 O7 -179.2(5) . . . . ?
C48 C52 C55 C63 -0.6(8) . . . . ?
C100 O7 C55 C52 2.5(9) . . . . ?
C100 O7 C55 C63 -176.2(5) . . . . ?
C72 O2 C56 C61 0.8(7) . . . . ?
C72 O2 C56 C41 -179.2(4) . . . . ?
O3 C41 C56 O2 2.6(6) . . . . ?
C17 C41 C56 O2 -176.0(4) . . . . ?
O3 C41 C56 C61 -177.4(4) . . . . ?
C17 C41 C56 C61 4.0(7) . . . . ?
C48 C51 C57 C63 0.1(7) . . . . ?
C33 C51 C57 C63 177.2(5) . . . . ?
C79 O9 C58 C38 -1.6(8) . . . . ?
C79 O9 C58 C43 179.4(5) . . . . ?
C2 C38 C58 O9 179.0(5) . . . . ?
C2 C38 C58 C43 -2.1(7) . . . . ?
O8 C43 C58 O9 -1.0(7) . . . . ?
C3 C43 C58 O9 179.8(5) . . . . ?
O8 C43 C58 C38 -180.0(4) . . . . ?
C3 C43 C58 C38 0.8(8) . . . . ?
C12 C10 C59 C68 -0.6(7) . . . . ?
C9 C10 C59 C68 175.8(4) . . . . ?
O5 C49 C60 C37 178.8(5) . . . . ?
C50 C49 C60 C37 -2.3(7) . . . . ?
C31 C37 C60 C49 -0.4(7) . . . . ?
C26 C37 C60 C49 -175.9(5) . . . . ?
O2 C56 C61 C23 177.4(4) . . . . ?
C41 C56 C61 C23 -2.6(6) . . . . ?
C13 C23 C61 C56 -0.7(6) . . . . ?
C20 C23 C61 C56 179.8(4) . . . . ?
C1 C32 C62 O13 179.2(5) . . . . ?
C1 C32 C62 C44 0.2(7) . . . . ?
C152 O13 C62 C32 -2.3(9) . . . . ?
C152 O13 C62 C44 176.8(7) . . . . ?
O6 C44 C62 C32 -178.6(5) . . . . ?
C36 C44 C62 C32 -0.1(8) . . . . ?
O6 C44 C62 O13 2.3(7) . . . . ?
C36 C44 C62 O13 -179.3(5) . . . . ?
C97 O16 C63 C57 -5.2(9) . . . . ?
C97 O16 C63 C55 176.8(6) . . . . ?
C51 C57 C63 O16 -178.4(5) . . . . ?
C51 C57 C63 C55 -0.6(8) . . . . ?
C52 C55 C63 O16 179.0(5) . . . . ?
O7 C55 C63 O16 -2.3(7) . . . . ?
C52 C55 C63 C57 0.9(8) . . . . ?
O7 C55 C63 C57 179.6(5) . . . . ?
C24 C28 C64 C77 0.6(7) . . . . ?
C25 C28 C64 C77 -177.6(5) . . . . ?
C30 N16 C65 C90 51.1(7) . . . . ?
C78 N16 C65 C90 -69.1(7) . . . . ?
C54 N16 C65 C90 170.3(6) . . . . ?
O5 C47 C66 C84 169.9(5) . . . . ?
C39 O1 C67 C74 175.8(4) . . . . ?
C128 O14 C68 C59 -101.0(16) . . . . ?
C144 O14 C68 C59 -39.2(12) . . . . ?
C128 O14 C68 C46 83.1(16) . . . . ?
C144 O14 C68 C46 144.9(10) . . . . ?
C10 C59 C68 O14 -177.0(5) . . . . ?
C10 C59 C68 C46 -1.2(8) . . . . ?
O12 C46 C68 O14 -2.3(9) . . . . ?
C45 C46 C68 O14 178.3(5) . . . . ?
O12 C46 C68 C59 -178.2(5) . . . . ?
C45 C46 C68 C59 2.4(9) . . . . ?
C43 O8 C69 C98 -175.7(6) . . . . ?
C110 O15 C71 C73 12.2(12) . . . . ?
C163 O15 C71 C73 -18.6(19) . . . . ?
C110 O15 C71 C77 -167.6(10) . . . . ?
C163 O15 C71 C77 161.5(17) . . . . ?
C56 O2 C72 C85 -177.6(4) . . . . ?
O15 C71 C73 C24 -179.9(6) . . . . ?
C77 C71 C73 C24 0.0(9) . . . . ?
C28 C24 C73 C71 1.5(8) . . . . ?
C18 C24 C73 C71 -179.3(5) . . . . ?
O1 C67 C74 C83 53.8(7) . . . . ?
C76 C70 C75 C81 176.8(5) . . . . ?
C41 O3 C76 C70 177.6(4) . . . . ?
C75 C70 C76 O3 175.3(4) . . . . ?
C108 O11 C77 C64 -104.2(7) . . . . ?
C108 O11 C77 C71 81.2(8) . . . . ?
C28 C64 C77 O11 -173.7(5) . . . . ?
C28 C64 C77 C71 0.8(8) . . . . ?
O15 C71 C77 O11 -6.9(9) . . . . ?
C73 C71 C77 O11 173.2(6) . . . . ?
O15 C71 C77 C64 178.7(6) . . . . ?
C73 C71 C77 C64 -1.2(10) . . . . ?
C30 N16 C78 C169 -172.2(9) . . . . ?
C65 N16 C78 C169 -50.5(10) . . . . ?
C54 N16 C78 C169 68.0(10) . . . . ?
C30 N16 C78 C121 164.8(9) . . . . ?
C65 N16 C78 C121 -73.5(10) . . . . ?
C54 N16 C78 C121 45.0(10) . . . . ?
C58 O9 C79 C164 -167.9(8) . . . . ?
C58 O9 C79 C114 152.2(9) . . . . ?
C54 C53 C80 C87 -180.0(5) . . . . ?
N16 C30 C82 C101 178.9(5) . . . . ?
C67 C74 C83 C93 -179.3(5) . . . . ?
C47 C66 C84 C94 -179.7(5) . . . . ?
O2 C72 C85 C89 -61.6(7) . . . . ?
C42 O4 C86 C91 171.2(5) . . . . ?
C44 O6 C88 C99 -172.9(5) . . . . ?
C72 C85 C89 C106 -174.8(6) . . . . ?
N16 C65 C90 C92 93.2(7) . . . . ?
O4 C86 C91 C104 -63.8(8) . . . . ?
C65 C90 C92 C102 166.3(5) . . . . ?
C46 O12 C95 C123 -168.5(8) . . . . ?
C50 O10 C96 C167 175.4(9) . . . . ?
C50 O10 C96 C111 -164.9(11) . . . . ?
C63 O16 C97 C116 -173.1(6) . . . . ?
O8 C69 C98 C118 -42.4(11) . . . . ?
O6 C88 C99 C120 157.5(8) . . . . ?
C55 O7 C100 C115 -177.2(6) . . . . ?
C30 C82 C101 C107 178.5(5) . . . . ?
C86 C91 C104 C113 -174.1(7) . . . . ?
C77 O11 C108 C117 -177.3(7) . . . . ?
C71 O15 C110 C135 170.3(10) . . . . ?
O10 C96 C111 C166 174.8(17) . . . . ?
O9 C79 C114 C165 61.2(18) . . . . ?
O7 C100 C115 C130 -68.5(12) . . . . ?
O16 C97 C116 C142 63.5(10) . . . . ?
O11 C108 C117 C119 -38.0(16) . . . . ?
C69 C98 C118 C105 -173.3(8) . . . . ?
C108 C117 C119 C131 -179.5(12) . . . . ?
C88 C99 C120 C103 -175.4(8) . . . . ?
N16 C78 C121 C134 173.5(18) . . . . ?
O12 C95 C123 C124 169.1(10) . . . . ?
C95 C123 C124 C126 -176.5(9) . . . . ?
C68 O14 C128 C148 157.3(17) . . . . ?
C100 C115 C130 C133 -178.5(8) . . . . ?
C78 C121 C134 C129 176.7(9) . . . . ?
O15 C110 C135 C136 -70.8(17) . . . . ?
C110 C135 C136 C160 -84(2) . . . . ?
C97 C116 C142 C143 -117.4(12) . . . . ?
C68 O14 C144 C146 -158.3(11) . . . . ?
O14 C144 C146 C145 103.3(19) . . . . ?
C147 C145 C146 C144 176.1(18) . . . . ?
C147 C140 C148 C128 126(2) . . . . ?
O14 C128 C148 C140 115(3) . . . . ?
C62 O13 C152 C153 88.7(9) . . . . ?
O13 C152 C153 C154 86.0(15) . . . . ?
C156 C154 C153 C152 130.1(19) . . . . ?
C71 O15 C163 C161 95(2) . . . . ?
O15 C163 C161 C162 48(4) . . . . ?
C163 C161 C162 C160 140(4) . . . . ?
C109 C112 C164 C79 179.2(15) . . . . ?
O9 C79 C164 C112 -62.2(19) . . . . ?
C79 C114 C165 C109 173.6(11) . . . . ?
C96 C111 C166 C127 -176.3(14) . . . . ?
C127 C132 C167 C96 165.9(9) . . . . ?
O10 C96 C167 C132 83.5(14) . . . . ?
N16 C78 C169 C168 -108(3) . . . . ?
C129 C168 C169 C78 -158.5(19) . . . . ?
