#------------------------------------------------------------------------------
#$Date: 2021-01-07 06:54:45 +0200 (Thu, 07 Jan 2021) $
#$Revision: 260693 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/72/7127232.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_7127232
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            'C72 H36 N6 Tb0.5'
_chemical_formula_weight         1064.53
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-06-17 deposited with the CCDC.	2020-09-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 118.812(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   24.8514(6)
_cell_length_b                   15.5073(2)
_cell_length_c                   27.2445(6)
_cell_measurement_reflns_used    42742
_cell_measurement_temperature    120
_cell_measurement_theta_max      29.5480
_cell_measurement_theta_min      2.5840
_cell_volume                     9199.7(4)
_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-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      120
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.894
_diffrn_measurement_device_type  'XtaLAB AFC10 (RCD3): fixed-chi single'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0367
_diffrn_reflns_av_unetI/netI     0.0268
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.894
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            58862
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.894
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.684
_diffrn_reflns_theta_min         2.616
_diffrn_source                   'Rotating-anode X-ray tube'
_exptl_absorpt_coefficient_mu    0.841
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.247
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
   a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'lustrous dark black'
_exptl_crystal_density_diffrn    1.537
_exptl_crystal_description       prism
_exptl_crystal_F_000             4340
_exptl_crystal_size_max          0.481
_exptl_crystal_size_mid          0.362
_exptl_crystal_size_min          0.184
_refine_diff_density_max         1.494
_refine_diff_density_min         -1.277
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_matrix_type           full
_refine_ls_number_parameters     853
_refine_ls_number_reflns         11666
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0301
_refine_ls_R_factor_gt           0.0278
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0354P)²+13.9501P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0694
_refine_ls_wR_factor_ref         0.0703
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11010
_reflns_number_total             11666
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc04349d2.cif
_cod_data_source_block           TbPcOEP_C70_hexane
_cod_depositor_comments
'Adding full bibliography for 7127230--7127236.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C72 H36 N6 Tb0.50'
_cod_database_code               7127232
_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, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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 0.500000 0.64878(2) 0.250000 0.01130(4) Uani 1 2 d S T P . .
N1 N 0.42323(6) 0.56543(9) 0.25916(5) 0.0137(3) Uani 1 1 d . . . . .
N2 N 0.41118(6) 0.74472(9) 0.20037(6) 0.0151(3) Uani 1 1 d . . . . .
N3 N 0.55492(6) 0.56635(9) 0.33587(5) 0.0137(3) Uani 1 1 d . . . . .
N4 N 0.48603(6) 0.74336(9) 0.31536(6) 0.0155(3) Uani 1 1 d . . . . .
N5 N 0.40880(7) 0.75858(9) 0.11041(6) 0.0176(3) Uani 1 1 d . . . . .
N6 N 0.37494(7) 0.75536(9) 0.26844(6) 0.0176(3) Uani 1 1 d . . . . .
C1 C 0.58704(8) 0.54182(11) 0.43014(7) 0.0173(3) Uani 1 1 d . . . . .
C2 C 0.38323(8) 0.75667(11) 0.14368(7) 0.0167(3) Uani 1 1 d . . . . .
C3 C 0.34475(7) 0.55412(11) 0.16003(7) 0.0150(3) Uani 1 1 d . . . . .
C4 C 0.53500(7) 0.55567(11) 0.37432(6) 0.0149(3) Uani 1 1 d . . . . .
C5 C 0.36358(7) 0.55617(10) 0.21734(7) 0.0146(3) Uani 1 1 d . . . . .
C6 C 0.61742(7) 0.55607(10) 0.36472(6) 0.0140(3) Uani 1 1 d . . . . .
C7 C 0.47344(8) 0.55380(12) 0.36137(7) 0.0177(3) Uani 1 1 d . . . . .
H7 H 0.4662(10) 0.5472(14) 0.3913(9) 0.024(6) Uiso 1 1 d . . . . .
C8 C 0.46927(8) 0.75366(10) 0.13018(7) 0.0157(3) Uani 1 1 d . . . . .
C9 C 0.43906(8) 0.76571(11) 0.37016(7) 0.0189(3) Uani 1 1 d . . . . .
C10 C 0.42170(8) 0.55638(12) 0.30828(7) 0.0175(3) Uani 1 1 d . . . . .
C11 C 0.43027(8) 0.75353(10) 0.31343(7) 0.0155(3) Uani 1 1 d . . . . .
C12 C 0.36715(7) 0.75300(11) 0.21666(7) 0.0167(3) Uani 1 1 d . . . . .
C13 C 0.63821(8) 0.54201(11) 0.42425(7) 0.0165(3) Uani 1 1 d . . . . .
C14 C 0.50238(8) 0.76421(11) 0.40582(7) 0.0194(3) Uani 1 1 d . . . . .
C15 C 0.31728(8) 0.76968(12) 0.12161(7) 0.0205(3) Uani 1 1 d . . . . .
C16 C 0.32264(8) 0.54441(13) 0.24099(7) 0.0209(4) Uani 1 1 d . . . . .
C17 C 0.49811(10) -0.06881(12) 0.27597(8) 0.0261(4) Uani 1 1 d . . . . .
C18 C 0.44159(9) -0.04842(12) 0.27346(8) 0.0264(4) Uani 1 1 d . . . . .
C19 C 0.55146(9) -0.04812(12) 0.32662(8) 0.0257(4) Uani 1 1 d . . . . .
C20 C 0.30660(8) 0.76427(12) 0.16737(8) 0.0215(4) Uani 1 1 d . . . . .
C21 C 0.39794(10) 0.77467(13) 0.39062(9) 0.0266(4) Uani 1 1 d . . . . .
H21 H 0.3554(11) 0.7768(15) 0.3668(10) 0.030(6) Uiso 1 1 d . . . . .
C22 C 0.58157(9) 0.52792(13) 0.48209(7) 0.0237(4) Uani 1 1 d . . . . .
H22 H 0.6198(12) 0.5417(16) 0.5122(11) 0.037(7) Uiso 1 1 d . . . . .
H22A H 0.5538(11) 0.5689(15) 0.4819(10) 0.027(6) Uiso 1 1 d . . . . .
C23 C 0.52674(10) 0.76927(13) 0.46363(8) 0.0256(4) Uani 1 1 d . . . . .
C24 C 0.35883(8) 0.54603(15) 0.29754(8) 0.0280(4) Uani 1 1 d . . . . .
C25 C 0.26971(9) 0.78317(14) 0.06774(8) 0.0288(4) Uani 1 1 d . . . . .
H25 H 0.2777(11) 0.7905(15) 0.0385(10) 0.030(6) Uiso 1 1 d . . . . .
C26 C 0.38989(9) -0.03339(13) 0.17141(8) 0.0274(4) Uani 1 1 d . . . . .
C27 C 0.38659(9) -0.03360(13) 0.22047(9) 0.0283(4) Uani 1 1 d . . . . .
C28 C 0.49639(11) 0.36387(13) 0.30165(10) 0.0341(5) Uani 1 1 d . . . . .
C29 C 0.70374(8) 0.52789(13) 0.46817(7) 0.0216(4) Uani 1 1 d . . . . .
H29 H 0.7079(10) 0.5464(14) 0.5028(10) 0.026(6) Uiso 1 1 d . . . . .
H29A H 0.7291(10) 0.5671(14) 0.4608(9) 0.024(6) Uiso 1 1 d . . . . .
C30 C 0.49223(9) 0.04124(13) 0.35922(8) 0.0259(4) Uani 1 1 d . . . . .
C31 C 0.44308(11) 0.37312(13) 0.24869(10) 0.0357(5) Uani 1 1 d . . . . .
C32 C 0.55292(11) 0.37269(13) 0.30199(10) 0.0347(5) Uani 1 1 d . . . . .
C33 C 0.43846(9) 0.00595(14) 0.31451(8) 0.0280(4) Uani 1 1 d . . . . .
C34 C 0.42232(11) 0.77876(15) 0.44866(9) 0.0338(5) Uani 1 1 d . . . . .
H34 H 0.3943(13) 0.7868(18) 0.4618(11) 0.045(7) Uiso 1 1 d . . . . .
C35 C 0.49107(10) 0.13083(14) 0.37531(8) 0.0280(4) Uani 1 1 d . . . . .
C36 C 0.25439(8) 0.53437(15) 0.20845(8) 0.0263(4) Uani 1 1 d . . . . .
H36 H 0.2382(12) 0.5773(17) 0.1746(11) 0.038(7) Uiso 1 1 d . . . . .
H36A H 0.2389(12) 0.5532(16) 0.2305(11) 0.035(7) Uiso 1 1 d . . . . .
C37 C 0.54877(9) 0.00591(13) 0.36768(8) 0.0261(4) Uani 1 1 d . . . . .
C38 C 0.54762(10) 0.26614(14) 0.38327(8) 0.0306(4) Uani 1 1 d . . . . .
C39 C 0.60579(10) 0.28166(14) 0.38510(9) 0.0329(5) Uani 1 1 d . . . . .
C40 C 0.21027(10) 0.78547(17) 0.06035(10) 0.0397(5) Uani 1 1 d . . . . .
H40 H 0.1777(13) 0.7950(17) 0.0254(11) 0.042(7) Uiso 1 1 d . . . . .
C41 C 0.35625(9) 0.02941(14) 0.12845(8) 0.0279(4) Uani 1 1 d . . . . .
C42 C 0.32134(9) 0.17961(15) 0.12045(9) 0.0318(4) Uani 1 1 d . . . . .
C43 C 0.24753(9) 0.76778(15) 0.16021(10) 0.0321(5) Uani 1 1 d . . . . .
H43 H 0.2407(12) 0.7624(17) 0.1891(11) 0.040(7) Uiso 1 1 d . . . . .
C44 C 0.60852(11) 0.33372(14) 0.34527(10) 0.0343(5) Uani 1 1 d . . . . .
C45 C 0.52805(10) -0.00386(15) 0.49594(8) 0.0300(4) Uani 1 1 d . . . . .
H45 H 0.5356(12) 0.0545(17) 0.4840(11) 0.037(7) Uiso 1 1 d . . . . .
C46 C 0.72560(9) 0.43503(15) 0.47153(9) 0.0310(4) Uani 1 1 d . . . . .
H46 H 0.7686(13) 0.4300(17) 0.5011(11) 0.043(7) Uiso 1 1 d . . . . .
H46A H 0.7230(11) 0.4161(16) 0.4353(11) 0.035(6) Uiso 1 1 d . . . . .
C47 C 0.43718(10) 0.26644(15) 0.33013(9) 0.0331(5) Uani 1 1 d . . . . .
C48 C 0.49311(11) 0.30879(14) 0.34357(9) 0.0327(5) Uani 1 1 d . . . . .
C49 C 0.60415(9) 0.13927(14) 0.41044(8) 0.0279(4) Uani 1 1 d . . . . .
C50 C 0.31711(9) 0.09102(15) 0.18826(9) 0.0318(5) Uani 1 1 d . . . . .
C51 C 0.54635(10) 0.17887(14) 0.39870(8) 0.0278(4) Uani 1 1 d . . . . .
C52 C 0.32026(9) 0.09080(15) 0.13655(8) 0.0303(4) Uani 1 1 d . . . . .
C53 C 0.35844(9) 0.20313(14) 0.09745(8) 0.0302(4) Uani 1 1 d . . . . .
C54 C 0.48554(11) 0.77535(14) 0.48428(9) 0.0322(5) Uani 1 1 d . . . . .
H54 H 0.4989(12) 0.7789(16) 0.5209(11) 0.036(7) Uiso 1 1 d . . . . .
C55 C 0.35276(10) 0.31002(15) 0.17870(10) 0.0353(5) Uani 1 1 d . . . . .
C56 C 0.38540(10) 0.33398(14) 0.23755(10) 0.0355(5) Uani 1 1 d . . . . .
C57 C 0.34947(9) 0.02949(14) 0.22898(9) 0.0304(4) Uani 1 1 d . . . . .
C58 C 0.43595(10) 0.17892(15) 0.34546(9) 0.0305(4) Uani 1 1 d . . . . .
C59 C 0.23296(10) 0.44315(17) 0.18869(10) 0.0357(5) Uani 1 1 d . . . . .
H59 H 0.2477(12) 0.4244(16) 0.1622(11) 0.036(7) Uiso 1 1 d . . . . .
H59A H 0.2461(12) 0.4087(16) 0.2165(11) 0.030(6) Uiso 1 1 d . . . . .
C60 C 0.38084(10) 0.13910(15) 0.30247(9) 0.0315(5) Uani 1 1 d . . . . .
C61 C 0.60534(9) 0.05459(14) 0.39531(7) 0.0272(4) Uani 1 1 d . . . . .
C62 C 0.31839(9) 0.23455(15) 0.16218(9) 0.0349(5) Uani 1 1 d . . . . .
C63 C 0.38210(10) 0.28177(15) 0.27690(10) 0.0348(5) Uani 1 1 d . . . . .
C64 C 0.38223(9) 0.05470(15) 0.28739(9) 0.0304(4) Uani 1 1 d . . . . .
C65 C 0.31571(9) 0.17974(16) 0.20392(10) 0.0340(5) Uani 1 1 d . . . . .
C66 C 0.56264(13) 0.43662(16) 0.48716(10) 0.0372(5) Uani 1 1 d . . . . .
H66 H 0.5206(14) 0.4192(18) 0.4526(12) 0.050(8) Uiso 1 1 d . . . . .
H66A H 0.5571(13) 0.4285(18) 0.5206(12) 0.049(8) Uiso 1 1 d . . . . .
C67 C 0.19952(10) 0.77655(18) 0.10559(11) 0.0424(6) Uani 1 1 d . . . . .
C68 C 0.58617(11) -0.03342(17) 0.54793(9) 0.0362(5) Uani 1 1 d . . . . .
H68 H 0.5797(12) -0.0913(18) 0.5600(11) 0.040(7) Uiso 1 1 d . . . . .
C69 C 0.34707(9) 0.20313(16) 0.26042(10) 0.0345(5) Uani 1 1 d . . . . .
C70 C 0.64121(12) -0.0379(2) 0.53904(11) 0.0473(6) Uani 1 1 d . . . . .
H70 H 0.6776(16) -0.061(2) 0.5714(15) 0.071(10) Uiso 1 1 d . . . . .
H70A H 0.6320(14) -0.079(2) 0.5060(13) 0.054(8) Uiso 1 1 d . . . . .
C71 C 0.33898(12) 0.5487(3) 0.34124(11) 0.0211(7) Uani 0.708(7) 1 d . . P A 1
H71 H 0.300322 0.579415 0.326873 0.025 Uiso 0.708(7) 1 calc R U P A 1
H71A H 0.369364 0.579295 0.373929 0.025 Uiso 0.708(7) 1 calc R U P A 1
C72 C 0.3315(2) 0.4592(3) 0.35749(15) 0.0467(11) Uani 0.708(7) 1 d . . P A 1
H72 H 0.303056 0.427963 0.324745 0.070 Uiso 0.708(7) 1 calc R U P A 1
H72A H 0.316105 0.461687 0.383714 0.070 Uiso 0.708(7) 1 calc R U P A 1
H72B H 0.370520 0.430354 0.374447 0.070 Uiso 0.708(7) 1 calc R U P A 1
H72C H 0.7021(12) 0.3972(17) 0.4800(10) 0.034(6) Uiso 1 1 d . . . . .
H72D H 0.5696(12) 0.7694(16) 0.4873(10) 0.034(6) Uiso 1 1 d . . . . .
H72E H 0.5920(13) 0.3976(19) 0.4879(11) 0.046(8) Uiso 1 1 d . . . . .
H72F H 0.1894(14) 0.4374(18) 0.1710(12) 0.050(8) Uiso 1 1 d . . . . .
H72G H 0.1593(15) 0.782(2) 0.1006(13) 0.058(9) Uiso 1 1 d . . . . .
H72H H 0.5183(11) -0.0454(15) 0.4645(10) 0.029(6) Uiso 1 1 d . . . . .
H72I H 0.5950(12) 0.0084(17) 0.5776(11) 0.039(7) Uiso 1 1 d . . . . .
H72J H 0.6487(14) 0.014(2) 0.5311(13) 0.056(9) Uiso 1 1 d . . . . .
C73 C 0.3357(3) 0.5828(5) 0.3720(3) 0.028(2) Uani 0.292(7) 1 d . . P A 2
H73 H 0.375883 0.606880 0.394500 0.043 Uiso 0.292(7) 1 calc R U P A 2
H73A H 0.318424 0.567312 0.395600 0.043 Uiso 0.292(7) 1 calc R U P A 2
H73B H 0.309835 0.624543 0.344891 0.043 Uiso 0.292(7) 1 calc R U P A 2
C74 C 0.3406(3) 0.5024(6) 0.3418(3) 0.0184(17) Uani 0.292(7) 1 d . . P A 2
H74 H 0.301814 0.471820 0.322906 0.022 Uiso 0.292(7) 1 calc R U P A 2
H74A H 0.372320 0.463518 0.367362 0.022 Uiso 0.292(7) 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'
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
N1 Tb1 N1 115.28(6) . 2_655 ?
N1 Tb1 N3 73.29(4) . 2_655 ?
N1 Tb1 N3 73.97(4) 2_655 2_655 ?
N1 Tb1 N3 73.96(4) . . ?
N1 Tb1 N3 73.29(4) 2_655 . ?
N3 Tb1 N3 116.45(6) 2_655 . ?
N1 Tb1 N2 144.31(4) . 2_655 ?
N1 Tb1 N2 80.56(5) 2_655 2_655 ?
N3 Tb1 N2 142.00(5) 2_655 2_655 ?
N3 Tb1 N2 81.36(5) . 2_655 ?
N1 Tb1 N2 80.56(5) . . ?
N1 Tb1 N2 144.31(4) 2_655 . ?
N3 Tb1 N2 81.36(5) 2_655 . ?
N3 Tb1 N2 141.99(5) . . ?
N2 Tb1 N2 105.47(6) 2_655 . ?
N1 Tb1 N4 81.37(5) . . ?
N1 Tb1 N4 142.08(4) 2_655 . ?
N3 Tb1 N4 143.37(5) 2_655 . ?
N3 Tb1 N4 79.99(5) . . ?
N2 Tb1 N4 69.08(5) 2_655 . ?
N2 Tb1 N4 68.54(5) . . ?
N1 Tb1 N4 142.08(4) . 2_655 ?
N1 Tb1 N4 81.37(5) 2_655 2_655 ?
N3 Tb1 N4 79.99(5) 2_655 2_655 ?
N3 Tb1 N4 143.37(5) . 2_655 ?
N2 Tb1 N4 68.54(5) 2_655 2_655 ?
N2 Tb1 N4 69.08(5) . 2_655 ?
N4 Tb1 N4 106.71(7) . 2_655 ?
C10 N1 C5 105.90(13) . . ?
C10 N1 Tb1 123.60(11) . . ?
C5 N1 Tb1 124.08(10) . . ?
C2 N2 C12 107.63(14) . . ?
C2 N2 Tb1 122.44(11) . . ?
C12 N2 Tb1 121.61(10) . . ?
C4 N3 C6 105.96(13) . . ?
C4 N3 Tb1 124.00(10) . . ?
C6 N3 Tb1 124.71(10) . . ?
C8 N4 C11 107.80(14) 2_655 . ?
C8 N4 Tb1 122.08(11) 2_655 . ?
C11 N4 Tb1 122.30(11) . . ?
C8 N5 C2 122.52(14) . . ?
C12 N6 C11 122.32(15) . . ?
C13 C1 C4 106.64(14) . . ?
C13 C1 C22 128.90(15) . . ?
C4 C1 C22 124.44(15) . . ?
N5 C2 N2 128.42(15) . . ?
N5 C2 C15 121.58(15) . . ?
N2 C2 C15 109.99(15) . . ?
C6 C3 C5 126.73(15) 2_655 . ?
N3 C4 C7 124.52(14) . . ?
N3 C4 C1 110.47(14) . . ?
C7 C4 C1 124.94(15) . . ?
N1 C5 C3 125.13(15) . . ?
N1 C5 C16 110.54(14) . . ?
C3 C5 C16 124.26(15) . . ?
N3 C6 C3 124.47(14) . 2_655 ?
N3 C6 C13 110.52(14) . . ?
C3 C6 C13 124.90(14) 2_655 . ?
C4 C7 C10 127.66(15) . . ?
N5 C8 N4 127.84(15) . 2_655 ?
N5 C8 C14 122.35(15) . 2_655 ?
N4 C8 C14 109.72(15) 2_655 2_655 ?
C21 C9 C14 121.60(17) . . ?
C21 C9 C11 132.28(17) . . ?
C14 C9 C11 106.09(15) . . ?
N1 C10 C7 124.84(15) . . ?
N1 C10 C24 110.45(14) . . ?
C7 C10 C24 124.67(16) . . ?
N6 C11 N4 127.95(15) . . ?
N6 C11 C9 122.11(15) . . ?
N4 C11 C9 109.91(14) . . ?
N6 C12 N2 128.00(15) . . ?
N6 C12 C20 121.95(15) . . ?
N2 C12 C20 109.98(15) . . ?
C1 C13 C6 106.34(14) . . ?
C1 C13 C29 128.61(15) . . ?
C6 C13 C29 125.02(15) . . ?
C23 C14 C9 121.13(17) . . ?
C23 C14 C8 132.56(18) . 2_655 ?
C9 C14 C8 106.27(15) . 2_655 ?
C25 C15 C20 121.47(18) . . ?
C25 C15 C2 132.12(18) . . ?
C20 C15 C2 106.39(15) . . ?
C24 C16 C5 106.13(15) . . ?
C24 C16 C36 128.00(17) . . ?
C5 C16 C36 125.86(16) . . ?
C18 C17 C19 116.11(18) . . ?
C18 C17 C17 118.7(2) . 2_655 ?
C19 C17 C17 118.5(2) . 2_655 ?
C17 C18 C33 121.49(18) . . ?
C17 C18 C27 121.55(18) . . ?
C33 C18 C27 107.71(18) . . ?
C17 C19 C37 121.52(18) . . ?
C17 C19 C26 121.63(18) . 2_655 ?
C37 C19 C26 107.75(18) . 2_655 ?
C43 C20 C15 121.08(17) . . ?
C43 C20 C12 133.12(18) . . ?
C15 C20 C12 105.78(15) . . ?
C9 C21 C34 117.27(19) . . ?
C1 C22 C66 113.10(16) . . ?
C54 C23 C14 117.31(19) . . ?
C16 C24 C10 106.87(15) . . ?
C16 C24 C71 127.73(18) . . ?
C10 C24 C71 124.95(18) . . ?
C16 C24 C74 124.4(3) . . ?
C10 C24 C74 123.6(3) . . ?
C15 C25 C40 117.4(2) . . ?
C27 C26 C41 120.5(2) . . ?
C27 C26 C19 119.48(18) . 2_655 ?
C41 C26 C19 108.42(18) . 2_655 ?
C26 C27 C57 119.82(19) . . ?
C26 C27 C18 119.86(19) . . ?
C57 C27 C18 108.50(18) . . ?
C32 C28 C31 115.9(2) . . ?
C32 C28 C48 118.9(2) . . ?
C31 C28 C48 118.5(2) . . ?
C13 C29 C46 113.79(15) . . ?
C33 C30 C37 116.16(19) . . ?
C33 C30 C35 118.64(19) . . ?
C37 C30 C35 118.63(18) . . ?
C28 C31 C32 121.0(2) . 2_655 ?
C28 C31 C56 121.0(2) . . ?
C32 C31 C56 108.5(2) 2_655 . ?
C28 C32 C31 121.8(2) . 2_655 ?
C28 C32 C44 121.5(2) . . ?
C31 C32 C44 107.8(2) 2_655 . ?
C30 C33 C18 121.06(18) . . ?
C30 C33 C64 121.3(2) . . ?
C18 C33 C64 108.23(18) . . ?
C54 C34 C21 121.01(19) . . ?
C51 C35 C58 116.1(2) . . ?
C51 C35 C30 118.71(19) . . ?
C58 C35 C30 118.68(19) . . ?
C16 C36 C59 114.29(17) . . ?
C30 C37 C19 121.11(18) . . ?
C30 C37 C61 121.38(19) . . ?
C19 C37 C61 108.29(18) . . ?
C51 C38 C48 121.2(2) . . ?
C51 C38 C39 108.25(19) . . ?
C48 C38 C39 121.3(2) . . ?
C44 C39 C38 119.9(2) . . ?
C44 C39 C53 119.7(2) . 2_655 ?
C38 C39 C53 108.53(19) . 2_655 ?
C67 C40 C25 120.92(19) . . ?
C52 C41 C26 119.89(19) . . ?
C52 C41 C61 120.00(19) . 2_655 ?
C26 C41 C61 107.30(18) . 2_655 ?
C53 C42 C52 119.9(2) . . ?
C53 C42 C62 119.6(2) . . ?
C52 C42 C62 107.8(2) . . ?
C20 C43 C67 117.2(2) . . ?
C39 C44 C55 120.1(2) . 2_655 ?
C39 C44 C32 119.7(2) . . ?
C55 C44 C32 108.7(2) 2_655 . ?
C45 C45 C68 114.4(2) 5_656 . ?
C48 C47 C58 121.5(2) . . ?
C48 C47 C63 121.1(2) . . ?
C58 C47 C63 107.7(2) . . ?
C47 C48 C38 115.9(2) . . ?
C47 C48 C28 119.1(2) . . ?
C38 C48 C28 118.3(2) . . ?
C61 C49 C53 120.0(2) . 2_655 ?
C61 C49 C51 119.90(19) . . ?
C53 C49 C51 108.51(19) 2_655 . ?
C57 C50 C65 120.3(2) . . ?
C57 C50 C52 119.6(2) . . ?
C65 C50 C52 108.0(2) . . ?
C35 C51 C38 121.51(19) . . ?
C35 C51 C49 121.3(2) . . ?
C38 C51 C49 107.92(19) . . ?
C41 C52 C50 119.7(2) . . ?
C41 C52 C42 119.60(19) . . ?
C50 C52 C42 108.03(19) . . ?
C42 C53 C49 120.1(2) . 2_655 ?
C42 C53 C39 120.6(2) . 2_655 ?
C49 C53 C39 106.78(19) 2_655 2_655 ?
C23 C54 C34 121.62(19) . . ?
C62 C55 C44 120.4(2) . 2_655 ?
C62 C55 C56 120.1(2) . . ?
C44 C55 C56 107.1(2) 2_655 . ?
C63 C56 C31 120.5(2) . . ?
C63 C56 C55 119.8(2) . . ?
C31 C56 C55 108.0(2) . . ?
C50 C57 C27 120.55(19) . . ?
C50 C57 C64 119.6(2) . . ?
C27 C57 C64 107.22(18) . . ?
C35 C58 C47 121.1(2) . . ?
C35 C58 C60 121.1(2) . . ?
C47 C58 C60 108.41(19) . . ?
C64 C60 C69 120.4(2) . . ?
C64 C60 C58 119.9(2) . . ?
C69 C60 C58 108.2(2) . . ?
C49 C61 C41 120.37(19) . 2_655 ?
C49 C61 C37 119.76(19) . . ?
C41 C61 C37 108.23(18) 2_655 . ?
C55 C62 C65 119.6(2) . . ?
C55 C62 C42 119.5(2) . . ?
C65 C62 C42 108.1(2) . . ?
C56 C63 C69 120.6(2) . . ?
C56 C63 C47 119.4(2) . . ?
C69 C63 C47 108.0(2) . . ?
C60 C64 C33 120.22(19) . . ?
C60 C64 C57 120.2(2) . . ?
C33 C64 C57 108.33(19) . . ?
C69 C65 C50 119.5(2) . . ?
C69 C65 C62 120.1(2) . . ?
C50 C65 C62 108.08(19) . . ?
C40 C67 C43 121.7(2) . . ?
C70 C68 C45 113.10(19) . . ?
C65 C69 C63 119.7(2) . . ?
C65 C69 C60 119.9(2) . . ?
C63 C69 C60 107.64(19) . . ?
C24 C71 C72 110.3(3) . . ?
C73 C74 C24 100.5(6) . . ?
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 N1 2.4150(14) . ?
Tb1 N1 2.4150(14) 2_655 ?
Tb1 N3 2.4272(13) 2_655 ?
Tb1 N3 2.4273(13) . ?
Tb1 N2 2.4571(14) 2_655 ?
Tb1 N2 2.4571(14) . ?
Tb1 N4 2.4573(14) . ?
Tb1 N4 2.4574(14) 2_655 ?
N1 C10 1.364(2) . ?
N1 C5 1.374(2) . ?
N2 C2 1.367(2) . ?
N2 C12 1.371(2) . ?
N3 C4 1.367(2) . ?
N3 C6 1.371(2) . ?
N4 C8 1.368(2) 2_655 ?
N4 C11 1.370(2) . ?
N5 C8 1.332(2) . ?
N5 C2 1.335(2) . ?
N6 C12 1.329(2) . ?
N6 C11 1.330(2) . ?
C1 C13 1.357(2) . ?
C1 C4 1.461(2) . ?
C1 C22 1.501(2) . ?
C2 C15 1.462(2) . ?
C3 C6 1.397(2) 2_655 ?
C3 C5 1.398(2) . ?
C4 C7 1.395(2) . ?
C5 C16 1.455(2) . ?
C6 C13 1.462(2) . ?
C7 C10 1.398(2) . ?
C8 C14 1.467(2) 2_655 ?
C9 C21 1.387(3) . ?
C9 C14 1.395(3) . ?
C9 C11 1.465(2) . ?
C10 C24 1.453(2) . ?
C12 C20 1.466(2) . ?
C13 C29 1.501(2) . ?
C14 C23 1.391(2) . ?
C15 C25 1.387(2) . ?
C15 C20 1.397(3) . ?
C16 C24 1.359(2) . ?
C16 C36 1.496(2) . ?
C17 C18 1.409(3) . ?
C17 C19 1.415(3) . ?
C17 C17 1.463(4) 2_655 ?
C18 C33 1.432(3) . ?
C18 C27 1.450(3) . ?
C19 C37 1.425(3) . ?
C19 C26 1.451(3) 2_655 ?
C20 C43 1.386(3) . ?
C21 C34 1.396(3) . ?
C22 C66 1.519(3) . ?
C23 C54 1.389(3) . ?
C24 C71 1.493(3) . ?
C24 C74 1.627(7) . ?
C25 C40 1.392(3) . ?
C26 C27 1.378(3) . ?
C26 C41 1.440(3) . ?
C27 C57 1.438(3) . ?
C28 C32 1.407(3) . ?
C28 C31 1.419(3) . ?
C28 C48 1.460(3) . ?
C29 C46 1.526(3) . ?
C30 C33 1.414(3) . ?
C30 C37 1.420(3) . ?
C30 C35 1.461(3) . ?
C31 C32 1.431(3) 2_655 ?
C31 C56 1.448(4) . ?
C32 C44 1.447(3) . ?
C33 C64 1.440(3) . ?
C34 C54 1.394(3) . ?
C35 C51 1.416(3) . ?
C35 C58 1.421(3) . ?
C36 C59 1.516(3) . ?
C37 C61 1.447(3) . ?
C38 C51 1.422(3) . ?
C38 C48 1.425(3) . ?
C38 C39 1.442(3) . ?
C39 C44 1.380(3) . ?
C39 C53 1.446(3) 2_655 ?
C40 C67 1.388(4) . ?
C41 C52 1.395(3) . ?
C41 C61 1.442(3) 2_655 ?
C42 C53 1.390(3) . ?
C42 C52 1.450(3) . ?
C42 C62 1.451(3) . ?
C43 C67 1.395(3) . ?
C44 C55 1.447(3) 2_655 ?
C45 C45 1.518(4) 5_656 ?
C45 C68 1.527(3) . ?
C47 C48 1.416(3) . ?
C47 C58 1.425(3) . ?
C47 C63 1.456(3) . ?
C49 C61 1.381(3) . ?
C49 C53 1.443(3) 2_655 ?
C49 C51 1.449(3) . ?
C50 C57 1.389(3) . ?
C50 C65 1.446(3) . ?
C50 C52 1.448(3) . ?
C55 C62 1.390(3) . ?
C55 C56 1.454(3) . ?
C56 C63 1.377(4) . ?
C57 C64 1.449(3) . ?
C58 C60 1.443(3) . ?
C60 C64 1.377(3) . ?
C60 C69 1.441(3) . ?
C62 C65 1.447(3) . ?
C63 C69 1.439(3) . ?
C65 C69 1.397(3) . ?
C68 C70 1.501(4) . ?
C71 C72 1.496(5) . ?
C73 C74 1.529(11) . ?
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
C8 N5 C2 N2 -4.2(3) . . . . ?
C8 N5 C2 C15 174.60(16) . . . . ?
C12 N2 C2 N5 176.38(17) . . . . ?
Tb1 N2 C2 N5 -35.0(2) . . . . ?
C12 N2 C2 C15 -2.56(19) . . . . ?
Tb1 N2 C2 C15 146.06(11) . . . . ?
C6 N3 C4 C7 -174.34(16) . . . . ?
Tb1 N3 C4 C7 30.5(2) . . . . ?
C6 N3 C4 C1 2.56(18) . . . . ?
Tb1 N3 C4 C1 -152.57(11) . . . . ?
C13 C1 C4 N3 -1.6(2) . . . . ?
C22 C1 C4 N3 179.94(16) . . . . ?
C13 C1 C4 C7 175.24(17) . . . . ?
C22 C1 C4 C7 -3.2(3) . . . . ?
C10 N1 C5 C3 -174.73(16) . . . . ?
Tb1 N1 C5 C3 32.7(2) . . . . ?
C10 N1 C5 C16 2.43(19) . . . . ?
Tb1 N1 C5 C16 -150.11(12) . . . . ?
C6 C3 C5 N1 3.9(3) 2_655 . . . ?
C6 C3 C5 C16 -172.89(17) 2_655 . . . ?
C4 N3 C6 C3 173.87(16) . . . 2_655 ?
Tb1 N3 C6 C3 -31.2(2) . . . 2_655 ?
C4 N3 C6 C13 -2.53(18) . . . . ?
Tb1 N3 C6 C13 152.37(11) . . . . ?
N3 C4 C7 C10 4.6(3) . . . . ?
C1 C4 C7 C10 -171.81(18) . . . . ?
C2 N5 C8 N4 2.3(3) . . . 2_655 ?
C2 N5 C8 C14 -173.91(16) . . . 2_655 ?
C5 N1 C10 C7 174.15(17) . . . . ?
Tb1 N1 C10 C7 -33.1(2) . . . . ?
C5 N1 C10 C24 -3.4(2) . . . . ?
Tb1 N1 C10 C24 149.33(13) . . . . ?
C4 C7 C10 N1 -3.3(3) . . . . ?
C4 C7 C10 C24 173.90(19) . . . . ?
C12 N6 C11 N4 -4.8(3) . . . . ?
C12 N6 C11 C9 173.11(16) . . . . ?
C8 N4 C11 N6 174.39(16) 2_655 . . . ?
Tb1 N4 C11 N6 -36.0(2) . . . . ?
C8 N4 C11 C9 -3.73(18) 2_655 . . . ?
Tb1 N4 C11 C9 145.89(11) . . . . ?
C21 C9 C11 N6 5.1(3) . . . . ?
C14 C9 C11 N6 -177.02(15) . . . . ?
C21 C9 C11 N4 -176.67(19) . . . . ?
C14 C9 C11 N4 1.23(19) . . . . ?
C11 N6 C12 N2 3.2(3) . . . . ?
C11 N6 C12 C20 -173.37(16) . . . . ?
C2 N2 C12 N6 -172.25(17) . . . . ?
Tb1 N2 C12 N6 38.8(2) . . . . ?
C2 N2 C12 C20 4.60(19) . . . . ?
Tb1 N2 C12 C20 -144.33(12) . . . . ?
C4 C1 C13 C6 0.05(19) . . . . ?
C22 C1 C13 C6 178.37(18) . . . . ?
C4 C1 C13 C29 -178.01(17) . . . . ?
C22 C1 C13 C29 0.3(3) . . . . ?
N3 C6 C13 C1 1.55(19) . . . . ?
C3 C6 C13 C1 -174.83(16) 2_655 . . . ?
N3 C6 C13 C29 179.70(16) . . . . ?
C3 C6 C13 C29 3.3(3) 2_655 . . . ?
C21 C9 C14 C23 1.8(3) . . . . ?
C11 C9 C14 C23 -176.38(16) . . . . ?
C21 C9 C14 C8 179.77(16) . . . 2_655 ?
C11 C9 C14 C8 1.60(18) . . . 2_655 ?
N5 C2 C15 C25 1.9(3) . . . . ?
N2 C2 C15 C25 -179.1(2) . . . . ?
N5 C2 C15 C20 -179.55(16) . . . . ?
N2 C2 C15 C20 -0.5(2) . . . . ?
N1 C5 C16 C24 -0.5(2) . . . . ?
C3 C5 C16 C24 176.67(18) . . . . ?
N1 C5 C16 C36 178.44(18) . . . . ?
C3 C5 C16 C36 -4.4(3) . . . . ?
C19 C17 C18 C33 12.7(3) . . . . ?
C17 C17 C18 C33 -138.19(16) 2_655 . . . ?
C19 C17 C18 C27 155.32(18) . . . . ?
C17 C17 C18 C27 4.4(2) 2_655 . . . ?
C18 C17 C19 C37 -12.7(3) . . . . ?
C17 C17 C19 C37 138.31(16) 2_655 . . . ?
C18 C17 C19 C26 -155.57(18) . . . 2_655 ?
C17 C17 C19 C26 -4.6(2) 2_655 . . 2_655 ?
C25 C15 C20 C43 3.4(3) . . . . ?
C2 C15 C20 C43 -175.41(18) . . . . ?
C25 C15 C20 C12 -178.08(17) . . . . ?
C2 C15 C20 C12 3.16(19) . . . . ?
N6 C12 C20 C43 -9.5(3) . . . . ?
N2 C12 C20 C43 173.4(2) . . . . ?
N6 C12 C20 C15 172.17(16) . . . . ?
N2 C12 C20 C15 -4.9(2) . . . . ?
C14 C9 C21 C34 -2.4(3) . . . . ?
C11 C9 C21 C34 175.18(19) . . . . ?
C13 C1 C22 C66 -99.3(2) . . . . ?
C4 C1 C22 C66 78.8(2) . . . . ?
C9 C14 C23 C54 0.4(3) . . . . ?
C8 C14 C23 C54 -176.99(19) 2_655 . . . ?
C5 C16 C24 C10 -1.5(2) . . . . ?
C36 C16 C24 C10 179.55(19) . . . . ?
C5 C16 C24 C71 171.0(3) . . . . ?
C36 C16 C24 C71 -7.9(4) . . . . ?
C5 C16 C24 C74 -156.7(4) . . . . ?
C36 C16 C24 C74 24.3(5) . . . . ?
N1 C10 C24 C16 3.1(2) . . . . ?
C7 C10 C24 C16 -174.40(18) . . . . ?
N1 C10 C24 C71 -169.7(3) . . . . ?
C7 C10 C24 C71 12.8(4) . . . . ?
N1 C10 C24 C74 158.6(4) . . . . ?
C7 C10 C24 C74 -18.9(5) . . . . ?
C20 C15 C25 C40 -4.1(3) . . . . ?
C2 C15 C25 C40 174.3(2) . . . . ?
C41 C26 C27 C57 -0.2(3) . . . . ?
C19 C26 C27 C57 138.72(19) 2_655 . . . ?
C41 C26 C27 C18 -138.88(19) . . . . ?
C19 C26 C27 C18 0.1(3) 2_655 . . . ?
C17 C18 C27 C26 -4.6(3) . . . . ?
C33 C18 C27 C26 142.51(19) . . . . ?
C17 C18 C27 C57 -147.39(18) . . . . ?
C33 C18 C27 C57 -0.3(2) . . . . ?
C1 C13 C29 C46 95.3(2) . . . . ?
C6 C13 C29 C46 -82.4(2) . . . . ?
C32 C28 C31 C32 12.9(3) . . . 2_655 ?
C48 C28 C31 C32 -138.3(2) . . . 2_655 ?
C32 C28 C31 C56 155.5(2) . . . . ?
C48 C28 C31 C56 4.3(3) . . . . ?
C31 C28 C32 C31 -12.4(3) . . . 2_655 ?
C48 C28 C32 C31 138.7(2) . . . 2_655 ?
C31 C28 C32 C44 -155.7(2) . . . . ?
C48 C28 C32 C44 -4.6(3) . . . . ?
C37 C30 C33 C18 -12.8(3) . . . . ?
C35 C30 C33 C18 138.48(19) . . . . ?
C37 C30 C33 C64 -155.22(18) . . . . ?
C35 C30 C33 C64 -4.0(3) . . . . ?
C17 C18 C33 C30 0.0(3) . . . . ?
C27 C18 C33 C30 -147.11(18) . . . . ?
C17 C18 C33 C64 146.74(18) . . . . ?
C27 C18 C33 C64 -0.4(2) . . . . ?
C9 C21 C34 C54 1.0(3) . . . . ?
C33 C30 C35 C51 -150.53(18) . . . . ?
C37 C30 C35 C51 0.0(3) . . . . ?
C33 C30 C35 C58 0.1(3) . . . . ?
C37 C30 C35 C58 150.63(18) . . . . ?
C24 C16 C36 C59 -97.5(3) . . . . ?
C5 C16 C36 C59 83.8(3) . . . . ?
C33 C30 C37 C19 12.8(3) . . . . ?
C35 C30 C37 C19 -138.42(19) . . . . ?
C33 C30 C37 C61 155.70(18) . . . . ?
C35 C30 C37 C61 4.5(3) . . . . ?
C17 C19 C37 C30 -0.1(3) . . . . ?
C26 C19 C37 C30 147.27(18) 2_655 . . . ?
C17 C19 C37 C61 -147.24(18) . . . . ?
C26 C19 C37 C61 0.1(2) 2_655 . . . ?
C51 C38 C39 C44 142.09(19) . . . . ?
C48 C38 C39 C44 -4.9(3) . . . . ?
C51 C38 C39 C53 -0.6(2) . . . 2_655 ?
C48 C38 C39 C53 -147.60(18) . . . 2_655 ?
C15 C25 C40 C67 1.5(4) . . . . ?
C27 C26 C41 C52 0.3(3) . . . . ?
C19 C26 C41 C52 -142.63(18) 2_655 . . . ?
C27 C26 C41 C61 141.86(18) . . . 2_655 ?
C19 C26 C41 C61 -1.1(2) 2_655 . . 2_655 ?
C15 C20 C43 C67 0.2(3) . . . . ?
C12 C20 C43 C67 -177.9(2) . . . . ?
C38 C39 C44 C55 -138.9(2) . . . 2_655 ?
C53 C39 C44 C55 -0.3(3) 2_655 . . 2_655 ?
C38 C39 C44 C32 0.2(3) . . . . ?
C53 C39 C44 C32 138.9(2) 2_655 . . . ?
C28 C32 C44 C39 4.6(3) . . . . ?
C31 C32 C44 C39 -143.2(2) 2_655 . . . ?
C28 C32 C44 C55 147.9(2) . . . 2_655 ?
C31 C32 C44 C55 0.1(2) 2_655 . . 2_655 ?
C58 C47 C48 C38 -13.4(3) . . . . ?
C63 C47 C48 C38 -155.30(19) . . . . ?
C58 C47 C48 C28 137.6(2) . . . . ?
C63 C47 C48 C28 -4.4(3) . . . . ?
C51 C38 C48 C47 13.1(3) . . . . ?
C39 C38 C48 C47 155.87(18) . . . . ?
C51 C38 C48 C28 -138.1(2) . . . . ?
C39 C38 C48 C28 4.7(3) . . . . ?
C32 C28 C48 C47 -150.2(2) . . . . ?
C31 C28 C48 C47 0.1(3) . . . . ?
C32 C28 C48 C38 0.0(3) . . . . ?
C31 C28 C48 C38 150.34(19) . . . . ?
C58 C35 C51 C38 -13.0(3) . . . . ?
C30 C35 C51 C38 138.34(19) . . . . ?
C58 C35 C51 C49 -155.74(18) . . . . ?
C30 C35 C51 C49 -4.4(3) . . . . ?
C48 C38 C51 C35 0.1(3) . . . . ?
C39 C38 C51 C35 -146.93(18) . . . . ?
C48 C38 C51 C49 147.12(19) . . . . ?
C39 C38 C51 C49 0.1(2) . . . . ?
C61 C49 C51 C35 4.4(3) . . . . ?
C53 C49 C51 C35 147.57(18) 2_655 . . . ?
C61 C49 C51 C38 -142.77(18) . . . . ?
C53 C49 C51 C38 0.4(2) 2_655 . . . ?
C26 C41 C52 C50 0.1(3) . . . . ?
C61 C41 C52 C50 -136.6(2) 2_655 . . . ?
C26 C41 C52 C42 137.31(19) . . . . ?
C61 C41 C52 C42 0.6(3) 2_655 . . . ?
C57 C50 C52 C41 -0.7(3) . . . . ?
C65 C50 C52 C41 142.05(19) . . . . ?
C57 C50 C52 C42 -142.25(19) . . . . ?
C65 C50 C52 C42 0.5(2) . . . . ?
C53 C42 C52 C41 -0.4(3) . . . . ?
C62 C42 C52 C41 -142.00(18) . . . . ?
C53 C42 C52 C50 141.16(19) . . . . ?
C62 C42 C52 C50 -0.4(2) . . . . ?
C52 C42 C53 C49 0.0(3) . . . 2_655 ?
C62 C42 C53 C49 137.1(2) . . . 2_655 ?
C52 C42 C53 C39 -136.9(2) . . . 2_655 ?
C62 C42 C53 C39 0.2(3) . . . 2_655 ?
C14 C23 C54 C34 -1.8(3) . . . . ?
C21 C34 C54 C23 1.1(3) . . . . ?
C28 C31 C56 C63 -4.6(3) . . . . ?
C32 C31 C56 C63 142.1(2) 2_655 . . . ?
C28 C31 C56 C55 -147.52(19) . . . . ?
C32 C31 C56 C55 -0.8(2) 2_655 . . . ?
C62 C55 C56 C63 -0.1(3) . . . . ?
C44 C55 C56 C63 -142.4(2) 2_655 . . . ?
C62 C55 C56 C31 143.1(2) . . . . ?
C44 C55 C56 C31 0.9(2) 2_655 . . . ?
C65 C50 C57 C27 -137.4(2) . . . . ?
C52 C50 C57 C27 0.8(3) . . . . ?
C65 C50 C57 C64 -0.4(3) . . . . ?
C52 C50 C57 C64 137.8(2) . . . . ?
C26 C27 C57 C50 -0.3(3) . . . . ?
C18 C27 C57 C50 142.51(19) . . . . ?
C26 C27 C57 C64 -141.98(18) . . . . ?
C18 C27 C57 C64 0.9(2) . . . . ?
C51 C35 C58 C47 12.8(3) . . . . ?
C30 C35 C58 C47 -138.6(2) . . . . ?
C51 C35 C58 C60 155.30(19) . . . . ?
C30 C35 C58 C60 3.9(3) . . . . ?
C48 C47 C58 C35 0.5(3) . . . . ?
C63 C47 C58 C35 146.79(19) . . . . ?
C48 C47 C58 C60 -146.22(19) . . . . ?
C63 C47 C58 C60 0.1(2) . . . . ?
C35 C58 C60 C64 -4.1(3) . . . . ?
C47 C58 C60 C64 142.58(19) . . . . ?
C35 C58 C60 C69 -147.58(19) . . . . ?
C47 C58 C60 C69 -0.9(2) . . . . ?
C53 C49 C61 C41 -0.1(3) 2_655 . . 2_655 ?
C51 C49 C61 C41 138.95(19) . . . 2_655 ?
C53 C49 C61 C37 -138.89(19) 2_655 . . . ?
C51 C49 C61 C37 0.1(3) . . . . ?
C30 C37 C61 C49 -4.6(3) . . . . ?
C19 C37 C61 C49 142.46(18) . . . . ?
C30 C37 C61 C41 -147.83(17) . . . 2_655 ?
C19 C37 C61 C41 -0.8(2) . . . 2_655 ?
C44 C55 C62 C65 136.8(2) 2_655 . . . ?
C56 C55 C62 C65 -0.5(3) . . . . ?
C44 C55 C62 C42 -0.3(3) 2_655 . . . ?
C56 C55 C62 C42 -137.5(2) . . . . ?
C53 C42 C62 C55 -0.1(3) . . . . ?
C52 C42 C62 C55 141.64(19) . . . . ?
C53 C42 C62 C65 -141.52(19) . . . . ?
C52 C42 C62 C65 0.2(2) . . . . ?
C31 C56 C63 C69 -138.0(2) . . . . ?
C55 C56 C63 C69 0.6(3) . . . . ?
C31 C56 C63 C47 0.3(3) . . . . ?
C55 C56 C63 C47 138.9(2) . . . . ?
C48 C47 C63 C56 4.2(3) . . . . ?
C58 C47 C63 C56 -142.3(2) . . . . ?
C48 C47 C63 C69 147.22(19) . . . . ?
C58 C47 C63 C69 0.7(2) . . . . ?
C69 C60 C64 C33 139.2(2) . . . . ?
C58 C60 C64 C33 0.2(3) . . . . ?
C69 C60 C64 C57 -0.2(3) . . . . ?
C58 C60 C64 C57 -139.2(2) . . . . ?
C30 C33 C64 C60 3.9(3) . . . . ?
C18 C33 C64 C60 -142.77(19) . . . . ?
C30 C33 C64 C57 147.56(18) . . . . ?
C18 C33 C64 C57 0.9(2) . . . . ?
C50 C57 C64 C60 0.6(3) . . . . ?
C27 C57 C64 C60 142.61(19) . . . . ?
C50 C57 C64 C33 -143.14(19) . . . . ?
C27 C57 C64 C33 -1.1(2) . . . . ?
C57 C50 C65 C69 -0.2(3) . . . . ?
C52 C50 C65 C69 -142.54(19) . . . . ?
C57 C50 C65 C62 142.01(19) . . . . ?
C52 C50 C65 C62 -0.4(2) . . . . ?
C55 C62 C65 C69 0.6(3) . . . . ?
C42 C62 C65 C69 142.0(2) . . . . ?
C55 C62 C65 C50 -141.31(19) . . . . ?
C42 C62 C65 C50 0.1(2) . . . . ?
C25 C40 C67 C43 2.1(4) . . . . ?
C20 C43 C67 C40 -2.9(4) . . . . ?
C45 C45 C68 C70 -178.3(3) 5_656 . . . ?
C50 C65 C69 C63 137.5(2) . . . . ?
C62 C65 C69 C63 -0.1(3) . . . . ?
C50 C65 C69 C60 0.5(3) . . . . ?
C62 C65 C69 C60 -137.2(2) . . . . ?
C56 C63 C69 C65 -0.5(3) . . . . ?
C47 C63 C69 C65 -143.0(2) . . . . ?
C56 C63 C69 C60 141.2(2) . . . . ?
C47 C63 C69 C60 -1.2(2) . . . . ?
C64 C60 C69 C65 -0.3(3) . . . . ?
C58 C60 C69 C65 142.9(2) . . . . ?
C64 C60 C69 C63 -141.91(19) . . . . ?
C58 C60 C69 C63 1.3(2) . . . . ?
C16 C24 C71 C72 89.8(4) . . . . ?
C10 C24 C71 C72 -98.9(3) . . . . ?
C16 C24 C74 C73 -114.8(4) . . . . ?
C10 C24 C74 C73 94.0(5) . . . . ?
