#------------------------------------------------------------------------------
#$Date: 2021-01-07 06:54:45 +0200 (Thu, 07 Jan 2021) $
#$Revision: 260693 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/72/7127231.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_7127231
loop_
_publ_author_name
'Iwami, Hikaru'
'Xing, Junfei'
'Nakanishi, Ryo'
'Horii, Yoji'
'Katoh, Keiichi'
'Breedlove, Brian K.'
'Kawachi, Kazuhiko'
'Kasama, Yasuhiko'
'Kwon, Eunsang'
'Yamashita, Masahiro'
_publ_section_title
;
 Cocrystals of Li⁺ encapsulated fullerenes and Tb(iii)
 double-decker single molecule magnet in a quasi-kagome lattice.
;
_journal_issue                   84
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              12785
_journal_page_last               12788
_journal_paper_doi               10.1039/d0cc04349d
_journal_volume                  56
_journal_year                    2020
_chemical_formula_sum            'C69 H62 Cl8 N12 Sb Tb'
_chemical_formula_weight         1623.57
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/4
_audit_update_record
;
2020-06-16 deposited with the CCDC.	2020-09-14 downloaded from the CCDC.
;
_cell_angle_alpha                108.8830(10)
_cell_angle_beta                 104.2230(10)
_cell_angle_gamma                91.5740(10)
_cell_formula_units_Z            2
_cell_length_a                   13.1037(2)
_cell_length_b                   15.3447(2)
_cell_length_c                   18.9271(4)
_cell_measurement_reflns_used    27146
_cell_measurement_temperature    100
_cell_measurement_theta_max      30.9270
_cell_measurement_theta_min      2.1230
_cell_volume                     3466.69(11)
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (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-2016/4 (Sheldrick, 2016)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.959
_diffrn_measured_fraction_theta_max 0.826
_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  0.0277
_diffrn_reflns_av_unetI/netI     0.0309
_diffrn_reflns_Laue_measured_fraction_full 0.959
_diffrn_reflns_Laue_measured_fraction_max 0.826
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            30159
_diffrn_reflns_point_group_measured_fraction_full 0.959
_diffrn_reflns_point_group_measured_fraction_max 0.826
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.802
_diffrn_reflns_theta_min         2.127
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.760
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79686
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.555
_exptl_crystal_description       block
_exptl_crystal_F_000             1624
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.041
_refine_diff_density_min         -1.955
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_matrix_type           full
_refine_ls_number_parameters     828
_refine_ls_number_reflns         17930
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0336
_refine_ls_R_factor_gt           0.0321
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0526P)²+3.8416P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0875
_refine_ls_wR_factor_ref         0.0887
_reflns_Friedel_coverage         0.000
_reflns_number_gt                17000
_reflns_number_total             17930
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc04349d2.cif
_cod_data_source_block           TbPcOEP_SbCl6
_cod_depositor_comments
'Adding full bibliography for 7127230--7127236.cif.'
_cod_original_cell_volume        3466.69(10)
_cod_database_code               7127231
_shelx_shelxl_version_number     2016/4
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
TB1 Tb 0.46513(2) 0.30356(2) 0.28048(2) 0.01252(4) Uani 1 1 d . . . . .
SB1 Sb 1.00146(2) 0.75236(2) 0.24997(2) 0.02028(4) Uani 1 1 d . . . . .
CL1 Cl 1.09119(5) 0.63693(5) 0.18017(4) 0.02941(13) Uani 1 1 d . . . . .
CL2 Cl 0.91165(5) 0.86827(4) 0.31954(4) 0.03055(13) Uani 1 1 d . . . . .
CL3 Cl 1.04562(6) 0.70080(5) 0.35776(4) 0.03376(14) Uani 1 1 d . . . . .
CL4 Cl 0.84478(5) 0.64569(5) 0.19584(4) 0.03330(14) Uani 1 1 d . . . . .
CL5 Cl 1.16150(5) 0.85475(5) 0.30127(4) 0.03571(15) Uani 1 1 d . . . . .
CL6 Cl 0.95258(6) 0.80814(5) 0.14498(4) 0.03708(15) Uani 1 1 d . . . . .
CL7 Cl 0.78825(13) 0.17228(10) 0.20360(13) 0.1157(7) Uani 1 1 d . . . . .
CL8 Cl 0.69785(19) 0.01686(12) 0.22719(14) 0.1253(7) Uani 1 1 d . . . . .
N1 N 0.52486(15) 0.17411(12) 0.32080(11) 0.0159(3) Uani 1 1 d . . . . .
N2 N 0.65616(14) 0.31791(13) 0.30594(11) 0.0161(3) Uani 1 1 d . . . . .
N3 N 0.37063(15) 0.16418(12) 0.17781(11) 0.0162(3) Uani 1 1 d . . . . .
N4 N 0.31652(15) 0.37459(12) 0.22570(11) 0.0161(3) Uani 1 1 d . . . . .
N5 N 0.40307(15) 0.25976(12) 0.44910(11) 0.0163(3) Uani 1 1 d . . . . .
N6 N 0.50392(15) 0.30497(12) 0.16119(10) 0.0159(3) Uani 1 1 d . . . . .
N7 N 0.31323(14) 0.27729(13) 0.32685(10) 0.0156(3) Uani 1 1 d . . . . .
N8 N 0.50532(14) 0.37337(12) 0.42109(10) 0.0152(3) Uani 1 1 d . . . . .
N9 N 0.63636(15) 0.50242(12) 0.44600(11) 0.0167(3) Uani 1 1 d . . . . .
N10 N 0.41117(15) 0.49817(13) 0.20415(11) 0.0171(3) Uani 1 1 d . . . . .
N11 N 0.16683(15) 0.27051(13) 0.21670(11) 0.0178(4) Uani 1 1 d . . . . .
N12 N 0.50982(15) 0.46977(12) 0.31951(10) 0.0152(3) Uani 1 1 d . . . . .
C1 C 0.72370(19) 0.46423(16) 0.60132(13) 0.0198(4) Uani 1 1 d . . . . .
H1 H 0.766844 0.514085 0.602453 0.024 Uiso 1 1 calc R U . . .
C2 C 0.46016(18) 0.09875(14) 0.31280(13) 0.0167(4) Uani 1 1 d . . . . .
C3 C 0.59570(17) 0.51803(14) 0.38006(12) 0.0151(4) Uani 1 1 d . . . . .
C4 C 0.32176(17) 0.24255(14) 0.38577(12) 0.0157(4) Uani 1 1 d . . . . .
C5 C 0.21236(17) 0.24717(15) 0.27779(13) 0.0171(4) Uani 1 1 d . . . . .
C6 C 0.59276(17) 0.43521(14) 0.46438(12) 0.0157(4) Uani 1 1 d . . . . .
C7 C 0.15538(18) 0.18639(15) 0.30487(13) 0.0185(4) Uani 1 1 d . . . . .
C8 C 0.72259(19) 0.66560(16) 0.40727(14) 0.0202(4) Uani 1 1 d . . . . .
H2 H 0.764816 0.666583 0.454905 0.024 Uiso 1 1 calc R U . . .
C9 C 0.48599(17) 0.32204(14) 0.46524(12) 0.0157(4) Uani 1 1 d . . . . .
C10 C 0.72245(17) 0.30904(14) 0.36995(13) 0.0164(4) Uani 1 1 d . . . . .
C11 C 0.71289(17) 0.37775(15) 0.28396(13) 0.0174(4) Uani 1 1 d . . . . .
C12 C 0.32396(18) 0.09183(15) 0.19203(13) 0.0170(4) Uani 1 1 d . . . . .
C13 C 0.63569(18) 0.42161(15) 0.53901(12) 0.0169(4) Uani 1 1 d . . . . .
C14 C 0.9004(2) 0.47441(18) 0.33221(15) 0.0256(5) Uani 1 1 d . . . . .
H3 H 0.950009 0.504390 0.382672 0.031 Uiso 1 1 calc R U . . .
H4 H 0.865990 0.522282 0.315518 0.031 Uiso 1 1 calc R U . . .
C15 C 0.58251(18) 0.36127(15) 0.15793(13) 0.0167(4) Uani 1 1 d . . . . .
C16 C 0.81808(18) 0.41002(15) 0.33953(13) 0.0188(4) Uani 1 1 d . . . . .
C17 C 0.63834(18) 0.59732(14) 0.36473(13) 0.0164(4) Uani 1 1 d . . . . .
C18 C 0.32923(18) 0.43491(15) 0.18718(12) 0.0165(4) Uani 1 1 d . . . . .
C19 C 0.6330(2) 0.42827(19) 0.05790(16) 0.0271(5) Uani 1 1 d . . . . .
H5 H 0.664070 0.485613 0.099916 0.032 Uiso 1 1 calc R U . . .
H6 H 0.594353 0.444039 0.013803 0.032 Uiso 1 1 calc R U . . .
C20 C 0.1582(2) -0.03434(17) 0.12543(15) 0.0244(5) Uani 1 1 d . . . . .
H7 H 0.087655 -0.035885 0.093165 0.029 Uiso 1 1 calc R U . . .
H8 H 0.152461 -0.027702 0.176990 0.029 Uiso 1 1 calc R U . . .
C21 C 0.49243(17) 0.51589(14) 0.26790(12) 0.0162(4) Uani 1 1 d . . . . .
C22 C 0.36409(17) 0.06323(14) 0.25456(13) 0.0173(4) Uani 1 1 d . . . . .
H9 H 0.323313 0.015428 0.258641 0.021 Uiso 1 1 calc R U . . .
C23 C 0.59053(19) 0.66373(15) 0.26221(14) 0.0203(4) Uani 1 1 d . . . . .
H10 H 0.546756 0.663746 0.215384 0.024 Uiso 1 1 calc R U . . .
C24 C 0.58869(18) 0.31394(15) 0.59941(13) 0.0186(4) Uani 1 1 d . . . . .
H11 H 0.543934 0.265632 0.599079 0.022 Uiso 1 1 calc R U . . .
C25 C 0.56913(17) 0.34855(15) 0.53888(12) 0.0164(4) Uani 1 1 d . . . . .
C26 C 0.61232(18) 0.18174(15) 0.38214(13) 0.0167(4) Uani 1 1 d . . . . .
C27 C 0.05522(19) 0.13656(17) 0.27422(15) 0.0241(5) Uani 1 1 d . . . . .
H12 H 0.009444 0.139178 0.229010 0.029 Uiso 1 1 calc R U . . .
C28 C 0.70076(18) 0.24631(15) 0.40675(13) 0.0174(4) Uani 1 1 d . . . . .
H13 H 0.750912 0.248799 0.451887 0.021 Uiso 1 1 calc R U . . .
C29 C 0.57358(18) 0.59603(14) 0.29358(13) 0.0169(4) Uani 1 1 d . . . . .
C30 C 0.21550(18) 0.33086(15) 0.19425(13) 0.0172(4) Uani 1 1 d . . . . .
C31 C 0.22410(18) 0.18308(15) 0.37308(13) 0.0174(4) Uani 1 1 d . . . . .
C32 C 0.74430(19) 0.42860(16) 0.66222(13) 0.0208(4) Uani 1 1 d . . . . .
H14 H 0.803058 0.454740 0.704404 0.025 Uiso 1 1 calc R U . . .
C33 C 0.7413(2) 0.73290(16) 0.37544(14) 0.0236(5) Uani 1 1 d . . . . .
H15 H 0.797913 0.779232 0.402048 0.028 Uiso 1 1 calc R U . . .
C34 C 0.33560(19) 0.22233(15) 0.06880(13) 0.0191(4) Uani 1 1 d . . . . .
H16 H 0.286377 0.218597 0.022882 0.023 Uiso 1 1 calc R U . . .
C35 C 0.0264(2) 0.08218(18) 0.31459(16) 0.0286(5) Uani 1 1 d . . . . .
H17 H -0.039667 0.047054 0.295347 0.034 Uiso 1 1 calc R U . . .
C36 C 0.82393(18) 0.36767(15) 0.39316(13) 0.0189(4) Uani 1 1 d . . . . .
C37 C 0.67789(17) 0.39867(15) 0.21710(13) 0.0182(4) Uani 1 1 d . . . . .
H18 H 0.721756 0.442083 0.210118 0.022 Uiso 1 1 calc R U . . .
C38 C 0.23317(18) 0.42499(15) 0.12440(13) 0.0181(4) Uani 1 1 d . . . . .
C39 C 0.05964(19) 0.33516(17) 0.07906(14) 0.0231(5) Uani 1 1 d . . . . .
H19 H 0.010645 0.293874 0.083828 0.028 Uiso 1 1 calc R U . . .
C40 C 0.30967(18) 0.16554(15) 0.10896(13) 0.0181(4) Uani 1 1 d . . . . .
C41 C 0.3967(2) 0.31996(19) -0.03886(14) 0.0281(5) Uani 1 1 d . . . . .
H20 H 0.420625 0.371406 -0.052238 0.034 Uiso 1 1 calc R U . . .
H21 H 0.322732 0.323886 -0.039368 0.034 Uiso 1 1 calc R U . . .
C42 C 0.9133(2) 0.37459(18) 0.46263(15) 0.0263(5) Uani 1 1 d . . . . .
H22 H 0.884143 0.376562 0.505458 0.032 Uiso 1 1 calc R U . . .
H23 H 0.958462 0.432312 0.477666 0.032 Uiso 1 1 calc R U . . .
C43 C 0.1309(2) 0.08181(18) 0.00667(14) 0.0257(5) Uani 1 1 d . . . . .
H24 H 0.121109 0.141593 0.000462 0.031 Uiso 1 1 calc R U . . .
H25 H 0.065186 0.057754 0.012188 0.031 Uiso 1 1 calc R U . . .
C44 C 0.21706(18) 0.09519(16) 0.07921(13) 0.0202(4) Uani 1 1 d . . . . .
C45 C 0.6769(2) 0.73200(16) 0.30464(15) 0.0238(5) Uani 1 1 d . . . . .
H26 H 0.691454 0.777806 0.285029 0.029 Uiso 1 1 calc R U . . .
C46 C 0.42721(18) 0.28320(15) 0.09099(12) 0.0178(4) Uani 1 1 d . . . . .
C47 C 0.19493(19) 0.13008(16) 0.41368(14) 0.0212(4) Uani 1 1 d . . . . .
H27 H 0.240276 0.128304 0.459355 0.025 Uiso 1 1 calc R U . . .
C48 C 0.4559(2) -0.02973(18) 0.37607(16) 0.0289(5) Uani 1 1 d . . . . .
H28 H 0.381648 -0.024068 0.373494 0.035 Uiso 1 1 calc R U . . .
H29 H 0.489760 -0.035960 0.425602 0.035 Uiso 1 1 calc R U . . .
C49 C 0.55745(19) 0.37663(15) 0.08249(13) 0.0196(4) Uani 1 1 d . . . . .
C50 C 0.1084(2) 0.43614(18) 0.01344(14) 0.0251(5) Uani 1 1 d . . . . .
H30 H 0.090388 0.459554 -0.027011 0.030 Uiso 1 1 calc R U . . .
C51 C 0.0350(2) 0.37381(18) 0.02027(15) 0.0261(5) Uani 1 1 d . . . . .
H31 H -0.031696 0.357650 -0.015003 0.031 Uiso 1 1 calc R U . . .
C52 C 0.6784(2) 0.35469(17) 0.66086(14) 0.0218(4) Uani 1 1 d . . . . .
H32 H 0.694797 0.332118 0.701876 0.026 Uiso 1 1 calc R U . . .
C53 C 0.50604(18) 0.05683(15) 0.37177(13) 0.0190(4) Uani 1 1 d . . . . .
C54 C 0.45993(19) 0.32970(16) 0.04173(13) 0.0199(4) Uani 1 1 d . . . . .
C55 C 0.6821(2) 0.09427(19) 0.47999(15) 0.0276(5) Uani 1 1 d . . . . .
H33 H 0.647828 0.059885 0.504432 0.033 Uiso 1 1 calc R U . . .
H34 H 0.712365 0.154274 0.518580 0.033 Uiso 1 1 calc R U . . .
C56 C 0.60018(19) 0.10846(16) 0.41499(13) 0.0197(4) Uani 1 1 d . . . . .
C57 C 0.0943(2) 0.07954(17) 0.38271(16) 0.0269(5) Uani 1 1 d . . . . .
H35 H 0.072216 0.043242 0.408375 0.032 Uiso 1 1 calc R U . . .
C58 C 0.16023(18) 0.36100(15) 0.12995(13) 0.0180(4) Uani 1 1 d . . . . .
C59 C 0.2087(2) 0.46403(16) 0.06644(14) 0.0221(4) Uani 1 1 d . . . . .
H36 H 0.256941 0.506996 0.062968 0.027 Uiso 1 1 calc R U . . .
C60 C 0.22686(18) 0.04823(15) 0.12982(13) 0.0198(4) Uani 1 1 d . . . . .
C61 C 0.2015(3) -0.12613(19) 0.0923(2) 0.0415(7) Uani 1 1 d . . . . .
H37 H 0.205190 -0.134133 0.040607 0.062 Uiso 1 1 calc R U . . .
H38 H 0.155361 -0.176465 0.091316 0.062 Uiso 1 1 calc R U . . .
H39 H 0.271096 -0.125333 0.124328 0.062 Uiso 1 1 calc R U . . .
C62 C 0.1535(3) 0.0163(2) -0.06577(17) 0.0441(8) Uani 1 1 d . . . . .
H40 H 0.217779 0.040202 -0.072283 0.066 Uiso 1 1 calc R U . . .
H41 H 0.095835 0.010932 -0.110065 0.066 Uiso 1 1 calc R U . . .
H42 H 0.161282 -0.043624 -0.060797 0.066 Uiso 1 1 calc R U . . .
C63 C 0.7213(3) 0.3711(3) 0.0359(2) 0.0441(8) Uani 1 1 d . . . . .
H43 H 0.757116 0.352460 0.078482 0.066 Uiso 1 1 calc R U . . .
H44 H 0.770865 0.407862 0.024220 0.066 Uiso 1 1 calc R U . . .
H45 H 0.691243 0.317040 -0.008710 0.066 Uiso 1 1 calc R U . . .
C64 C 0.4646(3) -0.1168(2) 0.3111(2) 0.0456(8) Uani 1 1 d . . . . .
H46 H 0.432961 -0.110418 0.261910 0.068 Uiso 1 1 calc R U . . .
H47 H 0.428368 -0.169626 0.315024 0.068 Uiso 1 1 calc R U . . .
H48 H 0.537931 -0.125309 0.315602 0.068 Uiso 1 1 calc R U . . .
C65 C 0.4053(3) 0.2294(2) -0.10034(17) 0.0473(9) Uani 1 1 d . . . . .
H49 H 0.477862 0.225899 -0.101626 0.071 Uiso 1 1 calc R U . . .
H50 H 0.362563 0.227203 -0.150119 0.071 Uiso 1 1 calc R U . . .
H51 H 0.380810 0.177986 -0.087976 0.071 Uiso 1 1 calc R U . . .
C66 C 0.9615(3) 0.4242(3) 0.2745(2) 0.0462(8) Uani 1 1 d . . . . .
H52 H 1.004880 0.383890 0.294945 0.069 Uiso 1 1 calc R U . . .
H53 H 1.005614 0.468983 0.266339 0.069 Uiso 1 1 calc R U . . .
H54 H 0.912262 0.388304 0.226161 0.069 Uiso 1 1 calc R U . . .
C67 C 0.9811(3) 0.2938(3) 0.4485(2) 0.0501(9) Uani 1 1 d . . . . .
H55 H 0.936668 0.236214 0.431788 0.075 Uiso 1 1 calc R U . . .
H56 H 1.033873 0.300276 0.495753 0.075 Uiso 1 1 calc R U . . .
H57 H 1.015281 0.294579 0.409253 0.075 Uiso 1 1 calc R U . . .
C68 C 0.6698(6) 0.1010(4) 0.1878(4) 0.105(2) Uani 1 1 d . . . . .
H58 H 0.620444 0.138447 0.211237 0.126 Uiso 1 1 calc R U . . .
H59 H 0.636708 0.072987 0.132612 0.126 Uiso 1 1 calc R U . . .
C69 C 0.7715(3) 0.0421(3) 0.4536(2) 0.0458(8) Uani 1 1 d . . . . .
H60 H 0.742764 -0.018908 0.417895 0.069 Uiso 1 1 calc R U . . .
H61 H 0.822676 0.037379 0.497833 0.069 Uiso 1 1 calc R U . . .
H62 H 0.805125 0.075177 0.428600 0.069 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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 '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
N2 TB1 N3 115.67(6) . . ?
N2 TB1 N12 77.89(6) . . ?
N3 TB1 N12 146.10(6) . . ?
N2 TB1 N4 138.78(6) . . ?
N3 TB1 N4 82.78(6) . . ?
N12 TB1 N4 69.23(6) . . ?
N2 TB1 N1 73.06(6) . . ?
N3 TB1 N1 73.64(6) . . ?
N12 TB1 N1 139.35(6) . . ?
N4 TB1 N1 147.41(6) . . ?
N2 TB1 N7 146.43(6) . . ?
N3 TB1 N7 78.65(6) . . ?
N12 TB1 N7 107.66(6) . . ?
N4 TB1 N7 69.93(6) . . ?
N1 TB1 N7 83.40(6) . . ?
N2 TB1 N8 83.15(6) . . ?
N3 TB1 N8 139.22(6) . . ?
N12 TB1 N8 70.00(6) . . ?
N4 TB1 N8 107.15(6) . . ?
N1 TB1 N8 78.75(6) . . ?
N7 TB1 N8 68.77(6) . . ?
N2 TB1 N6 73.56(6) . . ?
N3 TB1 N6 72.78(6) . . ?
N12 TB1 N6 82.81(6) . . ?
N4 TB1 N6 78.19(6) . . ?
N1 TB1 N6 114.48(6) . . ?
N7 TB1 N6 139.34(6) . . ?
N8 TB1 N6 147.38(6) . . ?
CL6 SB1 CL3 177.53(3) . . ?
CL6 SB1 CL1 91.12(3) . . ?
CL3 SB1 CL1 91.33(2) . . ?
CL6 SB1 CL4 89.62(3) . . ?
CL3 SB1 CL4 90.09(3) . . ?
CL1 SB1 CL4 88.64(2) . . ?
CL6 SB1 CL5 90.32(3) . . ?
CL3 SB1 CL5 90.06(3) . . ?
CL1 SB1 CL5 89.19(3) . . ?
CL4 SB1 CL5 177.82(3) . . ?
CL6 SB1 CL2 88.67(3) . . ?
CL3 SB1 CL2 88.88(3) . . ?
CL1 SB1 CL2 179.78(3) . . ?
CL4 SB1 CL2 91.44(2) . . ?
CL5 SB1 CL2 90.74(2) . . ?
C2 N1 C26 105.96(18) . . ?
C2 N1 TB1 124.51(15) . . ?
C26 N1 TB1 124.05(14) . . ?
C10 N2 C11 105.82(18) . . ?
C10 N2 TB1 123.69(14) . . ?
C11 N2 TB1 123.37(15) . . ?
C40 N3 C12 106.14(18) . . ?
C40 N3 TB1 122.44(14) . . ?
C12 N3 TB1 122.73(14) . . ?
C30 N4 C18 107.42(18) . . ?
C30 N4 TB1 123.47(14) . . ?
C18 N4 TB1 121.37(14) . . ?
C9 N5 C4 121.90(19) . . ?
C15 N6 C46 106.18(18) . . ?
C15 N6 TB1 124.74(14) . . ?
C46 N6 TB1 123.34(14) . . ?
C4 N7 C5 107.27(18) . . ?
C4 N7 TB1 121.94(14) . . ?
C5 N7 TB1 122.40(14) . . ?
C6 N8 C9 107.11(18) . . ?
C6 N8 TB1 122.71(14) . . ?
C9 N8 TB1 120.61(13) . . ?
C3 N9 C6 122.48(19) . . ?
C18 N10 C21 122.06(19) . . ?
C5 N11 C30 122.84(19) . . ?
C21 N12 C3 107.47(17) . . ?
C21 N12 TB1 122.49(14) . . ?
C3 N12 TB1 122.83(14) . . ?
C13 C1 C32 117.0(2) . . ?
C13 C1 H1 121.5 . . ?
C32 C1 H1 121.5 . . ?
N1 C2 C22 124.9(2) . . ?
N1 C2 C53 110.74(19) . . ?
C22 C2 C53 124.36(19) . . ?
N9 C3 N12 128.55(19) . . ?
N9 C3 C17 121.43(19) . . ?
N12 C3 C17 109.96(18) . . ?
N5 C4 N7 127.59(19) . . ?
N5 C4 C31 121.88(19) . . ?
N7 C4 C31 110.49(19) . . ?
N11 C5 N7 127.8(2) . . ?
N11 C5 C7 122.1(2) . . ?
N7 C5 C7 109.96(19) . . ?
N9 C6 N8 127.5(2) . . ?
N9 C6 C13 121.84(19) . . ?
N8 C6 C13 110.63(18) . . ?
C27 C7 C31 121.7(2) . . ?
C27 C7 C5 131.8(2) . . ?
C31 C7 C5 106.45(19) . . ?
C17 C8 C33 117.0(2) . . ?
C17 C8 H2 121.5 . . ?
C33 C8 H2 121.5 . . ?
N5 C9 N8 127.8(2) . . ?
N5 C9 C25 121.81(19) . . ?
N8 C9 C25 110.31(18) . . ?
N2 C10 C28 124.7(2) . . ?
N2 C10 C36 111.34(19) . . ?
C28 C10 C36 123.8(2) . . ?
C37 C11 N2 124.6(2) . . ?
C37 C11 C16 125.2(2) . . ?
N2 C11 C16 110.02(19) . . ?
C22 C12 N3 125.1(2) . . ?
C22 C12 C60 124.9(2) . . ?
N3 C12 C60 110.01(19) . . ?
C1 C13 C25 121.2(2) . . ?
C1 C13 C6 132.8(2) . . ?
C25 C13 C6 106.00(18) . . ?
C16 C14 C66 112.6(2) . . ?
C16 C14 H3 109.1 . . ?
C66 C14 H3 109.1 . . ?
C16 C14 H4 109.1 . . ?
C66 C14 H4 109.1 . . ?
H3 C14 H4 107.8 . . ?
N6 C15 C37 125.2(2) . . ?
N6 C15 C49 110.92(19) . . ?
C37 C15 C49 123.9(2) . . ?
C36 C16 C11 106.55(19) . . ?
C36 C16 C14 129.6(2) . . ?
C11 C16 C14 123.8(2) . . ?
C8 C17 C29 121.9(2) . . ?
C8 C17 C3 131.9(2) . . ?
C29 C17 C3 106.27(18) . . ?
N10 C18 N4 127.7(2) . . ?
N10 C18 C38 122.2(2) . . ?
N4 C18 C38 109.96(19) . . ?
C49 C19 C63 111.8(2) . . ?
C49 C19 H5 109.3 . . ?
C63 C19 H5 109.3 . . ?
C49 C19 H6 109.3 . . ?
C63 C19 H6 109.3 . . ?
H5 C19 H6 107.9 . . ?
C60 C20 C61 112.8(2) . . ?
C60 C20 H7 109.0 . . ?
C61 C20 H7 109.0 . . ?
C60 C20 H8 109.0 . . ?
C61 C20 H8 109.0 . . ?
H7 C20 H8 107.8 . . ?
N10 C21 N12 127.58(19) . . ?
N10 C21 C29 121.87(19) . . ?
N12 C21 C29 110.44(19) . . ?
C12 C22 C2 127.0(2) . . ?
C12 C22 H9 116.5 . . ?
C2 C22 H9 116.5 . . ?
C29 C23 C45 116.7(2) . . ?
C29 C23 H10 121.6 . . ?
C45 C23 H10 121.6 . . ?
C25 C24 C52 117.1(2) . . ?
C25 C24 H11 121.5 . . ?
C52 C24 H11 121.5 . . ?
C24 C25 C13 121.9(2) . . ?
C24 C25 C9 132.2(2) . . ?
C13 C25 C9 105.83(18) . . ?
C28 C26 N1 124.9(2) . . ?
C28 C26 C56 124.6(2) . . ?
N1 C26 C56 110.42(19) . . ?
C7 C27 C35 116.8(2) . . ?
C7 C27 H12 121.6 . . ?
C35 C27 H12 121.6 . . ?
C26 C28 C10 126.4(2) . . ?
C26 C28 H13 116.8 . . ?
C10 C28 H13 116.8 . . ?
C23 C29 C17 121.4(2) . . ?
C23 C29 C21 132.7(2) . . ?
C17 C29 C21 105.78(18) . . ?
N11 C30 N4 128.0(2) . . ?
N11 C30 C58 121.7(2) . . ?
N4 C30 C58 110.36(19) . . ?
C47 C31 C7 121.4(2) . . ?
C47 C31 C4 132.8(2) . . ?
C7 C31 C4 105.75(19) . . ?
C52 C32 C1 121.4(2) . . ?
C52 C32 H14 119.3 . . ?
C1 C32 H14 119.3 . . ?
C45 C33 C8 121.3(2) . . ?
C45 C33 H15 119.4 . . ?
C8 C33 H15 119.4 . . ?
C46 C34 C40 126.5(2) . . ?
C46 C34 H16 116.7 . . ?
C40 C34 H16 116.7 . . ?
C57 C35 C27 121.4(2) . . ?
C57 C35 H17 119.3 . . ?
C27 C35 H17 119.3 . . ?
C16 C36 C10 106.2(2) . . ?
C16 C36 C42 129.5(2) . . ?
C10 C36 C42 124.3(2) . . ?
C11 C37 C15 127.1(2) . . ?
C11 C37 H18 116.5 . . ?
C15 C37 H18 116.5 . . ?
C59 C38 C58 121.3(2) . . ?
C59 C38 C18 132.6(2) . . ?
C58 C38 C18 106.14(19) . . ?
C58 C39 C51 117.2(2) . . ?
C58 C39 H19 121.4 . . ?
C51 C39 H19 121.4 . . ?
N3 C40 C34 124.6(2) . . ?
N3 C40 C44 110.79(19) . . ?
C34 C40 C44 124.5(2) . . ?
C54 C41 C65 113.7(2) . . ?
C54 C41 H20 108.8 . . ?
C65 C41 H20 108.8 . . ?
C54 C41 H21 108.8 . . ?
C65 C41 H21 108.8 . . ?
H20 C41 H21 107.7 . . ?
C36 C42 C67 113.5(2) . . ?
C36 C42 H22 108.9 . . ?
C67 C42 H22 108.9 . . ?
C36 C42 H23 108.9 . . ?
C67 C42 H23 108.9 . . ?
H22 C42 H23 107.7 . . ?
C44 C43 C62 113.5(2) . . ?
C44 C43 H24 108.9 . . ?
C62 C43 H24 108.9 . . ?
C44 C43 H25 108.9 . . ?
C62 C43 H25 108.9 . . ?
H24 C43 H25 107.7 . . ?
C60 C44 C40 106.6(2) . . ?
C60 C44 C43 129.0(2) . . ?
C40 C44 C43 124.4(2) . . ?
C33 C45 C23 121.6(2) . . ?
C33 C45 H26 119.2 . . ?
C23 C45 H26 119.2 . . ?
N6 C46 C34 124.7(2) . . ?
N6 C46 C54 110.28(19) . . ?
C34 C46 C54 124.9(2) . . ?
C31 C47 C57 116.9(2) . . ?
C31 C47 H27 121.5 . . ?
C57 C47 H27 121.5 . . ?
C53 C48 C64 112.8(2) . . ?
C53 C48 H28 109.0 . . ?
C64 C48 H28 109.0 . . ?
C53 C48 H29 109.0 . . ?
C64 C48 H29 109.0 . . ?
H28 C48 H29 107.8 . . ?
C54 C49 C15 106.39(19) . . ?
C54 C49 C19 129.5(2) . . ?
C15 C49 C19 123.9(2) . . ?
C51 C50 C59 121.1(2) . . ?
C51 C50 H30 119.4 . . ?
C59 C50 H30 119.4 . . ?
C50 C51 C39 121.3(2) . . ?
C50 C51 H31 119.3 . . ?
C39 C51 H31 119.3 . . ?
C24 C52 C32 121.5(2) . . ?
C24 C52 H32 119.3 . . ?
C32 C52 H32 119.3 . . ?
C56 C53 C2 106.76(19) . . ?
C56 C53 C48 129.5(2) . . ?
C2 C53 C48 123.6(2) . . ?
C49 C54 C46 106.2(2) . . ?
C49 C54 C41 129.2(2) . . ?
C46 C54 C41 124.5(2) . . ?
C56 C55 C69 113.3(2) . . ?
C56 C55 H33 108.9 . . ?
C69 C55 H33 108.9 . . ?
C56 C55 H34 108.9 . . ?
C69 C55 H34 108.9 . . ?
H33 C55 H34 107.7 . . ?
C53 C56 C26 106.1(2) . . ?
C53 C56 C55 129.4(2) . . ?
C26 C56 C55 124.4(2) . . ?
C35 C57 C47 121.6(2) . . ?
C35 C57 H35 119.2 . . ?
C47 C57 H35 119.2 . . ?
C39 C58 C38 121.7(2) . . ?
C39 C58 C30 132.3(2) . . ?
C38 C58 C30 105.98(19) . . ?
C38 C59 C50 117.4(2) . . ?
C38 C59 H36 121.3 . . ?
C50 C59 H36 121.3 . . ?
C44 C60 C12 106.37(19) . . ?
C44 C60 C20 129.3(2) . . ?
C12 C60 C20 124.3(2) . . ?
C20 C61 H37 109.5 . . ?
C20 C61 H38 109.5 . . ?
H37 C61 H38 109.5 . . ?
C20 C61 H39 109.5 . . ?
H37 C61 H39 109.5 . . ?
H38 C61 H39 109.5 . . ?
C43 C62 H40 109.5 . . ?
C43 C62 H41 109.5 . . ?
H40 C62 H41 109.5 . . ?
C43 C62 H42 109.5 . . ?
H40 C62 H42 109.5 . . ?
H41 C62 H42 109.5 . . ?
C19 C63 H43 109.5 . . ?
C19 C63 H44 109.5 . . ?
H43 C63 H44 109.5 . . ?
C19 C63 H45 109.5 . . ?
H43 C63 H45 109.5 . . ?
H44 C63 H45 109.5 . . ?
C48 C64 H46 109.5 . . ?
C48 C64 H47 109.5 . . ?
H46 C64 H47 109.5 . . ?
C48 C64 H48 109.5 . . ?
H46 C64 H48 109.5 . . ?
H47 C64 H48 109.5 . . ?
C41 C65 H49 109.5 . . ?
C41 C65 H50 109.5 . . ?
H49 C65 H50 109.5 . . ?
C41 C65 H51 109.5 . . ?
H49 C65 H51 109.5 . . ?
H50 C65 H51 109.5 . . ?
C14 C66 H52 109.5 . . ?
C14 C66 H53 109.5 . . ?
H52 C66 H53 109.5 . . ?
C14 C66 H54 109.5 . . ?
H52 C66 H54 109.5 . . ?
H53 C66 H54 109.5 . . ?
C42 C67 H55 109.5 . . ?
C42 C67 H56 109.5 . . ?
H55 C67 H56 109.5 . . ?
C42 C67 H57 109.5 . . ?
H55 C67 H57 109.5 . . ?
H56 C67 H57 109.5 . . ?
CL8 C68 CL7 109.9(5) . . ?
CL8 C68 H58 109.7 . . ?
CL7 C68 H58 109.7 . . ?
CL8 C68 H59 109.7 . . ?
CL7 C68 H59 109.7 . . ?
H58 C68 H59 108.2 . . ?
C55 C69 H60 109.5 . . ?
C55 C69 H61 109.5 . . ?
H60 C69 H61 109.5 . . ?
C55 C69 H62 109.5 . . ?
H60 C69 H62 109.5 . . ?
H61 C69 H62 109.5 . . ?
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 N2 2.4198(18) . ?
TB1 N3 2.4219(18) . ?
TB1 N12 2.4248(17) . ?
TB1 N4 2.4313(19) . ?
TB1 N1 2.4318(18) . ?
TB1 N7 2.4367(18) . ?
TB1 N8 2.4376(18) . ?
TB1 N6 2.4396(18) . ?
SB1 CL6 2.3659(7) . ?
SB1 CL3 2.3690(7) . ?
SB1 CL1 2.3724(6) . ?
SB1 CL4 2.3749(6) . ?
SB1 CL5 2.3749(7) . ?
SB1 CL2 2.3755(6) . ?
CL7 C68 1.779(6) . ?
CL8 C68 1.694(8) . ?
N1 C2 1.360(3) . ?
N1 C26 1.388(3) . ?
N2 C10 1.355(3) . ?
N2 C11 1.389(3) . ?
N3 C40 1.358(3) . ?
N3 C12 1.384(3) . ?
N4 C30 1.365(3) . ?
N4 C18 1.380(3) . ?
N5 C9 1.333(3) . ?
N5 C4 1.339(3) . ?
N6 C15 1.352(3) . ?
N6 C46 1.388(3) . ?
N7 C4 1.367(3) . ?
N7 C5 1.381(3) . ?
N8 C6 1.364(3) . ?
N8 C9 1.379(3) . ?
N9 C3 1.331(3) . ?
N9 C6 1.345(3) . ?
N10 C18 1.330(3) . ?
N10 C21 1.343(3) . ?
N11 C5 1.327(3) . ?
N11 C30 1.342(3) . ?
N12 C21 1.362(3) . ?
N12 C3 1.378(3) . ?
C1 C13 1.393(3) . ?
C1 C32 1.401(3) . ?
C1 H1 0.9300 . ?
C2 C22 1.410(3) . ?
C2 C53 1.475(3) . ?
C3 C17 1.465(3) . ?
C4 C31 1.473(3) . ?
C5 C7 1.466(3) . ?
C6 C13 1.470(3) . ?
C7 C27 1.388(3) . ?
C7 C31 1.398(3) . ?
C8 C17 1.385(3) . ?
C8 C33 1.397(3) . ?
C8 H2 0.9300 . ?
C9 C25 1.469(3) . ?
C10 C28 1.417(3) . ?
C10 C36 1.471(3) . ?
C11 C37 1.379(3) . ?
C11 C16 1.471(3) . ?
C12 C22 1.383(3) . ?
C12 C60 1.470(3) . ?
C13 C25 1.400(3) . ?
C14 C16 1.504(3) . ?
C14 C66 1.531(4) . ?
C14 H3 0.9700 . ?
C14 H4 0.9700 . ?
C15 C37 1.415(3) . ?
C15 C49 1.481(3) . ?
C16 C36 1.360(3) . ?
C17 C29 1.398(3) . ?
C18 C38 1.469(3) . ?
C19 C49 1.499(3) . ?
C19 C63 1.529(4) . ?
C19 H5 0.9700 . ?
C19 H6 0.9700 . ?
C20 C60 1.501(3) . ?
C20 C61 1.531(4) . ?
C20 H7 0.9700 . ?
C20 H8 0.9700 . ?
C21 C29 1.472(3) . ?
C22 H9 0.9300 . ?
C23 C29 1.390(3) . ?
C23 C45 1.402(3) . ?
C23 H10 0.9300 . ?
C24 C25 1.385(3) . ?
C24 C52 1.394(3) . ?
C24 H11 0.9300 . ?
C26 C28 1.384(3) . ?
C26 C56 1.472(3) . ?
C27 C35 1.400(3) . ?
C27 H12 0.9300 . ?
C28 H13 0.9300 . ?
C30 C58 1.473(3) . ?
C31 C47 1.389(3) . ?
C32 C52 1.396(3) . ?
C32 H14 0.9300 . ?
C33 C45 1.393(4) . ?
C33 H15 0.9300 . ?
C34 C46 1.388(3) . ?
C34 C40 1.411(3) . ?
C34 H16 0.9300 . ?
C35 C57 1.388(4) . ?
C35 H17 0.9300 . ?
C36 C42 1.503(3) . ?
C37 H18 0.9300 . ?
C38 C59 1.389(3) . ?
C38 C58 1.398(3) . ?
C39 C58 1.387(3) . ?
C39 C51 1.398(4) . ?
C39 H19 0.9300 . ?
C40 C44 1.468(3) . ?
C41 C54 1.504(3) . ?
C41 C65 1.525(4) . ?
C41 H20 0.9700 . ?
C41 H21 0.9700 . ?
C42 C67 1.536(5) . ?
C42 H22 0.9700 . ?
C42 H23 0.9700 . ?
C43 C44 1.498(3) . ?
C43 C62 1.517(4) . ?
C43 H24 0.9700 . ?
C43 H25 0.9700 . ?
C44 C60 1.358(3) . ?
C45 H26 0.9300 . ?
C46 C54 1.474(3) . ?
C47 C57 1.398(3) . ?
C47 H27 0.9300 . ?
C48 C53 1.500(3) . ?
C48 C64 1.524(5) . ?
C48 H28 0.9700 . ?
C48 H29 0.9700 . ?
C49 C54 1.361(3) . ?
C50 C51 1.395(4) . ?
C50 C59 1.400(3) . ?
C50 H30 0.9300 . ?
C51 H31 0.9300 . ?
C52 H32 0.9300 . ?
C53 C56 1.360(3) . ?
C55 C56 1.500(3) . ?
C55 C69 1.530(4) . ?
C55 H33 0.9700 . ?
C55 H34 0.9700 . ?
C57 H35 0.9300 . ?
C59 H36 0.9300 . ?
C61 H37 0.9600 . ?
C61 H38 0.9600 . ?
C61 H39 0.9600 . ?
C62 H40 0.9600 . ?
C62 H41 0.9600 . ?
C62 H42 0.9600 . ?
C63 H43 0.9600 . ?
C63 H44 0.9600 . ?
C63 H45 0.9600 . ?
C64 H46 0.9600 . ?
C64 H47 0.9600 . ?
C64 H48 0.9600 . ?
C65 H49 0.9600 . ?
C65 H50 0.9600 . ?
C65 H51 0.9600 . ?
C66 H52 0.9600 . ?
C66 H53 0.9600 . ?
C66 H54 0.9600 . ?
C67 H55 0.9600 . ?
C67 H56 0.9600 . ?
C67 H57 0.9600 . ?
C68 H58 0.9700 . ?
C68 H59 0.9700 . ?
C69 H60 0.9600 . ?
C69 H61 0.9600 . ?
C69 H62 0.9600 . ?
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
C26 N1 C2 C22 -176.9(2) . . . . ?
TB1 N1 C2 C22 28.5(3) . . . . ?
C26 N1 C2 C53 1.0(2) . . . . ?
TB1 N1 C2 C53 -153.55(15) . . . . ?
C6 N9 C3 N12 -3.1(4) . . . . ?
C6 N9 C3 C17 173.9(2) . . . . ?
C21 N12 C3 N9 174.8(2) . . . . ?
TB1 N12 C3 N9 -34.4(3) . . . . ?
C21 N12 C3 C17 -2.5(2) . . . . ?
TB1 N12 C3 C17 148.33(14) . . . . ?
C9 N5 C4 N7 5.6(3) . . . . ?
C9 N5 C4 C31 -171.8(2) . . . . ?
C5 N7 C4 N5 -174.8(2) . . . . ?
TB1 N7 C4 N5 36.5(3) . . . . ?
C5 N7 C4 C31 2.9(2) . . . . ?
TB1 N7 C4 C31 -145.83(14) . . . . ?
C30 N11 C5 N7 -1.0(4) . . . . ?
C30 N11 C5 C7 175.4(2) . . . . ?
C4 N7 C5 N11 173.9(2) . . . . ?
TB1 N7 C5 N11 -37.5(3) . . . . ?
C4 N7 C5 C7 -2.9(2) . . . . ?
TB1 N7 C5 C7 145.72(15) . . . . ?
C3 N9 C6 N8 1.1(3) . . . . ?
C3 N9 C6 C13 -177.1(2) . . . . ?
C9 N8 C6 N9 -175.9(2) . . . . ?
TB1 N8 C6 N9 37.9(3) . . . . ?
C9 N8 C6 C13 2.5(2) . . . . ?
TB1 N8 C6 C13 -143.72(14) . . . . ?
N11 C5 C7 C27 6.1(4) . . . . ?
N7 C5 C7 C27 -176.9(2) . . . . ?
N11 C5 C7 C31 -175.3(2) . . . . ?
N7 C5 C7 C31 1.7(3) . . . . ?
C4 N5 C9 N8 -3.5(3) . . . . ?
C4 N5 C9 C25 172.9(2) . . . . ?
C6 N8 C9 N5 173.2(2) . . . . ?
TB1 N8 C9 N5 -39.8(3) . . . . ?
C6 N8 C9 C25 -3.6(2) . . . . ?
TB1 N8 C9 C25 143.45(14) . . . . ?
C11 N2 C10 C28 -172.8(2) . . . . ?
TB1 N2 C10 C28 36.0(3) . . . . ?
C11 N2 C10 C36 2.7(2) . . . . ?
TB1 N2 C10 C36 -148.50(15) . . . . ?
C10 N2 C11 C37 173.7(2) . . . . ?
TB1 N2 C11 C37 -35.0(3) . . . . ?
C10 N2 C11 C16 -2.4(2) . . . . ?
TB1 N2 C11 C16 148.88(15) . . . . ?
C40 N3 C12 C22 176.5(2) . . . . ?
TB1 N3 C12 C22 -35.3(3) . . . . ?
C40 N3 C12 C60 -2.0(2) . . . . ?
TB1 N3 C12 C60 146.16(15) . . . . ?
C32 C1 C13 C25 2.1(3) . . . . ?
C32 C1 C13 C6 -176.0(2) . . . . ?
N9 C6 C13 C1 -3.5(4) . . . . ?
N8 C6 C13 C1 178.0(2) . . . . ?
N9 C6 C13 C25 178.1(2) . . . . ?
N8 C6 C13 C25 -0.4(2) . . . . ?
C46 N6 C15 C37 -178.7(2) . . . . ?
TB1 N6 C15 C37 27.5(3) . . . . ?
C46 N6 C15 C49 -0.6(2) . . . . ?
TB1 N6 C15 C49 -154.44(15) . . . . ?
C37 C11 C16 C36 -174.8(2) . . . . ?
N2 C11 C16 C36 1.2(3) . . . . ?
C37 C11 C16 C14 2.9(4) . . . . ?
N2 C11 C16 C14 178.9(2) . . . . ?
C66 C14 C16 C36 96.8(3) . . . . ?
C66 C14 C16 C11 -80.3(3) . . . . ?
C33 C8 C17 C29 -0.9(3) . . . . ?
C33 C8 C17 C3 -179.3(2) . . . . ?
N9 C3 C17 C8 2.3(4) . . . . ?
N12 C3 C17 C8 179.8(2) . . . . ?
N9 C3 C17 C29 -176.3(2) . . . . ?
N12 C3 C17 C29 1.2(2) . . . . ?
C21 N10 C18 N4 -5.1(4) . . . . ?
C21 N10 C18 C38 170.6(2) . . . . ?
C30 N4 C18 N10 172.4(2) . . . . ?
TB1 N4 C18 N10 -37.3(3) . . . . ?
C30 N4 C18 C38 -3.7(2) . . . . ?
TB1 N4 C18 C38 146.56(14) . . . . ?
C18 N10 C21 N12 6.3(3) . . . . ?
C18 N10 C21 C29 -169.5(2) . . . . ?
C3 N12 C21 N10 -173.4(2) . . . . ?
TB1 N12 C21 N10 35.7(3) . . . . ?
C3 N12 C21 C29 2.8(2) . . . . ?
TB1 N12 C21 C29 -148.15(14) . . . . ?
N3 C12 C22 C2 -2.8(4) . . . . ?
C60 C12 C22 C2 175.5(2) . . . . ?
N1 C2 C22 C12 6.7(4) . . . . ?
C53 C2 C22 C12 -170.9(2) . . . . ?
C52 C24 C25 C13 -0.4(3) . . . . ?
C52 C24 C25 C9 178.1(2) . . . . ?
C1 C13 C25 C24 -1.5(3) . . . . ?
C6 C13 C25 C24 177.1(2) . . . . ?
C1 C13 C25 C9 179.7(2) . . . . ?
C6 C13 C25 C9 -1.7(2) . . . . ?
N5 C9 C25 C24 7.7(4) . . . . ?
N8 C9 C25 C24 -175.3(2) . . . . ?
N5 C9 C25 C13 -173.6(2) . . . . ?
N8 C9 C25 C13 3.4(2) . . . . ?
C2 N1 C26 C28 175.9(2) . . . . ?
TB1 N1 C26 C28 -29.3(3) . . . . ?
C2 N1 C26 C56 -1.3(2) . . . . ?
TB1 N1 C26 C56 153.46(14) . . . . ?
C31 C7 C27 C35 -0.4(4) . . . . ?
C5 C7 C27 C35 178.0(2) . . . . ?
N1 C26 C28 C10 -6.6(4) . . . . ?
C56 C26 C28 C10 170.2(2) . . . . ?
N2 C10 C28 C26 3.2(4) . . . . ?
C36 C10 C28 C26 -171.8(2) . . . . ?
C45 C23 C29 C17 1.3(3) . . . . ?
C45 C23 C29 C21 178.7(2) . . . . ?
C8 C17 C29 C23 -0.3(3) . . . . ?
C3 C17 C29 C23 178.5(2) . . . . ?
C8 C17 C29 C21 -178.3(2) . . . . ?
C3 C17 C29 C21 0.4(2) . . . . ?
N10 C21 C29 C23 -3.4(4) . . . . ?
N12 C21 C29 C23 -179.8(2) . . . . ?
N10 C21 C29 C17 174.4(2) . . . . ?
N12 C21 C29 C17 -2.0(2) . . . . ?
C5 N11 C30 N4 2.8(4) . . . . ?
C5 N11 C30 C58 -175.2(2) . . . . ?
C18 N4 C30 N11 -175.9(2) . . . . ?
TB1 N4 C30 N11 34.7(3) . . . . ?
C18 N4 C30 C58 2.3(2) . . . . ?
TB1 N4 C30 C58 -147.18(15) . . . . ?
C27 C7 C31 C47 -0.4(4) . . . . ?
C5 C7 C31 C47 -179.2(2) . . . . ?
C27 C7 C31 C4 178.9(2) . . . . ?
C5 C7 C31 C4 0.1(2) . . . . ?
N5 C4 C31 C47 -4.8(4) . . . . ?
N7 C4 C31 C47 177.3(2) . . . . ?
N5 C4 C31 C7 176.0(2) . . . . ?
N7 C4 C31 C7 -1.9(2) . . . . ?
C13 C1 C32 C52 -1.0(3) . . . . ?
C17 C8 C33 C45 1.0(4) . . . . ?
C7 C27 C35 C57 1.0(4) . . . . ?
C11 C16 C36 C10 0.4(2) . . . . ?
C14 C16 C36 C10 -177.1(2) . . . . ?
C11 C16 C36 C42 179.5(2) . . . . ?
C14 C16 C36 C42 2.0(4) . . . . ?
N2 C10 C36 C16 -1.9(3) . . . . ?
C28 C10 C36 C16 173.6(2) . . . . ?
N2 C10 C36 C42 178.9(2) . . . . ?
C28 C10 C36 C42 -5.6(3) . . . . ?
N2 C11 C37 C15 -3.0(4) . . . . ?
C16 C11 C37 C15 172.5(2) . . . . ?
N6 C15 C37 C11 7.2(4) . . . . ?
C49 C15 C37 C11 -170.7(2) . . . . ?
N10 C18 C38 C59 8.8(4) . . . . ?
N4 C18 C38 C59 -174.8(2) . . . . ?
N10 C18 C38 C58 -172.7(2) . . . . ?
N4 C18 C38 C58 3.7(2) . . . . ?
C12 N3 C40 C34 -172.7(2) . . . . ?
TB1 N3 C40 C34 39.0(3) . . . . ?
C12 N3 C40 C44 3.2(2) . . . . ?
TB1 N3 C40 C44 -145.15(15) . . . . ?
C46 C34 C40 N3 2.0(4) . . . . ?
C46 C34 C40 C44 -173.3(2) . . . . ?
C16 C36 C42 C67 -98.7(3) . . . . ?
C10 C36 C42 C67 80.3(3) . . . . ?
N3 C40 C44 C60 -3.2(3) . . . . ?
C34 C40 C44 C60 172.7(2) . . . . ?
N3 C40 C44 C43 176.6(2) . . . . ?
C34 C40 C44 C43 -7.5(4) . . . . ?
C62 C43 C44 C60 -92.3(3) . . . . ?
C62 C43 C44 C40 88.0(3) . . . . ?
C8 C33 C45 C23 0.0(4) . . . . ?
C29 C23 C45 C33 -1.1(4) . . . . ?
C15 N6 C46 C34 176.1(2) . . . . ?
TB1 N6 C46 C34 -29.6(3) . . . . ?
C15 N6 C46 C54 -0.6(2) . . . . ?
TB1 N6 C46 C54 153.67(15) . . . . ?
C40 C34 C46 N6 -7.0(4) . . . . ?
C40 C34 C46 C54 169.3(2) . . . . ?
C7 C31 C47 C57 0.7(3) . . . . ?
C4 C31 C47 C57 -178.4(2) . . . . ?
N6 C15 C49 C54 1.7(3) . . . . ?
C37 C15 C49 C54 179.8(2) . . . . ?
N6 C15 C49 C19 -173.9(2) . . . . ?
C37 C15 C49 C19 4.2(4) . . . . ?
C63 C19 C49 C54 -100.4(3) . . . . ?
C63 C19 C49 C15 74.1(3) . . . . ?
C59 C50 C51 C39 -1.6(4) . . . . ?
C58 C39 C51 C50 -0.3(4) . . . . ?
C25 C24 C52 C32 1.5(3) . . . . ?
C1 C32 C52 C24 -0.8(4) . . . . ?
N1 C2 C53 C56 -0.4(3) . . . . ?
C22 C2 C53 C56 177.5(2) . . . . ?
N1 C2 C53 C48 -177.3(2) . . . . ?
C22 C2 C53 C48 0.7(4) . . . . ?
C64 C48 C53 C56 -103.8(3) . . . . ?
C64 C48 C53 C2 72.3(3) . . . . ?
C15 C49 C54 C46 -1.9(2) . . . . ?
C19 C49 C54 C46 173.3(2) . . . . ?
C15 C49 C54 C41 -178.8(2) . . . . ?
C19 C49 C54 C41 -3.5(4) . . . . ?
N6 C46 C54 C49 1.7(3) . . . . ?
C34 C46 C54 C49 -175.0(2) . . . . ?
N6 C46 C54 C41 178.8(2) . . . . ?
C34 C46 C54 C41 2.0(4) . . . . ?
C65 C41 C54 C49 98.5(3) . . . . ?
C65 C41 C54 C46 -77.8(3) . . . . ?
C2 C53 C56 C26 -0.4(2) . . . . ?
C48 C53 C56 C26 176.2(2) . . . . ?
C2 C53 C56 C55 -176.6(2) . . . . ?
C48 C53 C56 C55 0.0(4) . . . . ?
C28 C26 C56 C53 -176.2(2) . . . . ?
N1 C26 C56 C53 1.0(3) . . . . ?
C28 C26 C56 C55 0.3(4) . . . . ?
N1 C26 C56 C55 177.5(2) . . . . ?
C69 C55 C56 C53 95.3(3) . . . . ?
C69 C55 C56 C26 -80.3(3) . . . . ?
C27 C35 C57 C47 -0.8(4) . . . . ?
C31 C47 C57 C35 -0.1(4) . . . . ?
C51 C39 C58 C38 1.8(4) . . . . ?
C51 C39 C58 C30 -175.5(2) . . . . ?
C59 C38 C58 C39 -1.4(4) . . . . ?
C18 C38 C58 C39 179.9(2) . . . . ?
C59 C38 C58 C30 176.6(2) . . . . ?
C18 C38 C58 C30 -2.2(2) . . . . ?
N11 C30 C58 C39 -4.0(4) . . . . ?
N4 C30 C58 C39 177.7(2) . . . . ?
N11 C30 C58 C38 178.3(2) . . . . ?
N4 C30 C58 C38 0.0(2) . . . . ?
C58 C38 C59 C50 -0.5(3) . . . . ?
C18 C38 C59 C50 177.8(2) . . . . ?
C51 C50 C59 C38 2.0(4) . . . . ?
C40 C44 C60 C12 1.8(3) . . . . ?
C43 C44 C60 C12 -178.0(2) . . . . ?
C40 C44 C60 C20 -176.0(2) . . . . ?
C43 C44 C60 C20 4.3(4) . . . . ?
C22 C12 C60 C44 -178.4(2) . . . . ?
N3 C12 C60 C44 0.1(3) . . . . ?
C22 C12 C60 C20 -0.6(4) . . . . ?
N3 C12 C60 C20 178.0(2) . . . . ?
C61 C20 C60 C44 96.6(3) . . . . ?
C61 C20 C60 C12 -80.8(3) . . . . ?
