#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:35:20 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180146 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/43/7104300.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_7104300
loop_
_publ_author_name
'Liao, Wuping'
'Li, Yanling'
'Wang, Xiaofei'
'Bi, Yanfeng'
'Su, Zhongmin'
'Zhang, Hongjie'
_publ_section_title
;
 Macroscopic single-crystal tubes assembled with porous supramolecular
 architecture of water-soluble calixarene and phenanthroline.
;
_journal_issue                   14
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              1861
_journal_page_last               1863
_journal_paper_doi               10.1039/b821065a
_journal_volume                  34
_journal_year                    2009
_chemical_formula_moiety         'H5 Tb [C24H8O24S8] [C12H8N2]4 [H2O]11.33'
_chemical_formula_sum            'C72 H67.65 N8 O35.33 S8 Tb'
_chemical_formula_weight         2025.59
_chemical_name_common            'H5 Tb (C24H8O24S8) (C12H8N2)4 (H2O)11.33'
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                112.7280(10)
_cell_angle_beta                 92.5900(10)
_cell_angle_gamma                97.6210(10)
_cell_formula_units_Z            2
_cell_length_a                   14.3599(10)
_cell_length_b                   18.1656(12)
_cell_length_c                   19.2901(13)
_cell_measurement_reflns_used    5126
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.62
_cell_measurement_theta_min      2.53
_cell_volume                     4574.5(5)
_computing_cell_refinement       'SMART (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT+ (Bruker, 1999)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXTL (1998)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 1998)'
_computing_structure_solution    'SHELXTL (Sheldrick, 1998)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker AXS Apex CCD diffractometer'
_diffrn_measurement_method       'ω scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0372
_diffrn_reflns_av_sigmaI/netI    0.0631
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            30983
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.73
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.042
_exptl_absorpt_correction_T_max  0.8799
_exptl_absorpt_correction_T_min  0.7276
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   ' SADABS, Sheldrick, 1996'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.471
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2063
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.13
_refine_diff_density_max         2.204
_refine_diff_density_min         -1.819
_refine_diff_density_rms         0.192
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1097
_refine_ls_number_reflns         15908
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0931
_refine_ls_R_factor_gt           0.0769
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1395P)²+26.7858P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2224
_refine_ls_wR_factor_ref         0.2339
_reflns_number_gt                12922
_reflns_number_total             15908
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b821065a.txt
_cod_data_source_block           3
_cod_database_code               7104300
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Tb1 Tb 0.03321(2) 0.75899(2) 0.021626(19) 0.01986(14) Uani 1 1 d . . .
S1 S 0.08519(13) 1.01365(12) 0.09230(11) 0.0221(4) Uani 1 1 d . . .
S2 S -0.22197(13) 0.83362(12) 0.14602(11) 0.0236(4) Uani 1 1 d . . .
S3 S 0.00503(14) 0.59922(12) 0.12202(11) 0.0249(4) Uani 1 1 d . . .
S4 S 0.32056(13) 0.81894(12) 0.15578(11) 0.0224(4) Uani 1 1 d . . .
S5 S 0.33712(17) 1.13419(14) 0.33925(12) 0.0379(5) Uani 1 1 d . . .
S6 S -0.20731(14) 1.15543(13) 0.22674(11) 0.0281(5) Uani 1 1 d . . .
S7 S -0.15875(18) 0.73676(19) 0.37476(13) 0.0482(7) Uani 1 1 d . . .
S8 S 0.3261(2) 0.59878(17) 0.28247(17) 0.0518(7) Uani 1 1 d . . .
N1 N -0.3753(5) 1.1538(4) 0.0592(4) 0.0295(16) Uani 1 1 d . . .
N2 N -0.3147(5) 1.0097(4) 0.0096(4) 0.0292(16) Uani 1 1 d . . .
N3 N 0.1055(5) 1.0593(5) 0.4573(4) 0.041(2) Uani 1 1 d . . .
N4 N 0.1435(5) 0.9950(6) 0.5579(4) 0.045(2) Uani 1 1 d . . .
N5 N 0.3459(5) 0.4390(5) 0.0728(5) 0.043(2) Uani 1 1 d . . .
N6 N 0.5291(6) 0.4523(5) 0.1250(5) 0.047(2) Uani 1 1 d . . .
N7 N -0.3642(6) 1.0307(7) 0.5563(5) 0.058(3) Uani 1 1 d . . .
N8 N -0.3816(6) 0.8722(7) 0.4659(5) 0.059(3) Uani 1 1 d . . .
O1 O 0.1678(4) 0.8560(3) 0.0605(3) 0.0220(11) Uani 1 1 d . A .
O2 O -0.0160(4) 0.8693(3) 0.1128(3) 0.0231(11) Uani 1 1 d . . .
O3 O -0.0960(4) 0.7088(3) 0.0657(3) 0.0223(11) Uani 1 1 d . . .
O4 O 0.1066(3) 0.7532(3) 0.1278(3) 0.0225(11) Uani 1 1 d . B .
O5 O 0.0696(5) 0.7902(5) -0.0861(4) 0.0448(17) Uani 1 1 d . . .
O6 O -0.0261(4) 0.6328(4) -0.0842(3) 0.0350(14) Uani 1 1 d . . .
O7 O 0.1646(4) 0.6854(3) -0.0233(3) 0.0304(13) Uani 1 1 d . . .
O8 O -0.1091(4) 0.7828(4) -0.0394(3) 0.0297(13) Uani 1 1 d . . .
O9 O 0.0730(4) 0.9555(4) 0.0160(3) 0.0297(13) Uani 1 1 d . . .
O10 O 0.1094(4) 1.0985(3) 0.1053(3) 0.0300(13) Uani 1 1 d . . .
O11 O -0.2460(4) 0.7907(3) 0.0663(3) 0.0285(13) Uani 1 1 d . . .
O12 O -0.3008(4) 0.8524(4) 0.1904(3) 0.0333(14) Uani 1 1 d . . .
O13 O -0.0188(4) 0.5295(3) 0.1401(3) 0.0344(14) Uani 1 1 d . . .
O14 O 0.0050(4) 0.5861(4) 0.0438(3) 0.0339(14) Uani 1 1 d . . .
O15 O 0.3215(4) 0.7803(3) 0.0748(3) 0.0253(12) Uani 1 1 d . . .
O16 O 0.4114(4) 0.8424(4) 0.2004(3) 0.0301(13) Uani 1 1 d . . .
O17A O 0.3980(19) 1.1847(16) 0.3115(14) 0.069(2) Uani 0.325(8) 1 d P A 1
O18A O 0.4000(19) 1.1056(16) 0.3865(15) 0.069(2) Uani 0.325(8) 1 d P A 1
O19A O 0.2665(19) 1.1747(17) 0.3782(15) 0.069(2) Uani 0.325(8) 1 d P A 1
O17B O 0.3120(9) 1.2022(8) 0.3256(7) 0.069(2) Uani 0.675(8) 1 d P A 2
O18B O 0.4340(9) 1.1345(8) 0.3402(7) 0.069(2) Uani 0.675(8) 1 d P A 2
O19B O 0.2964(9) 1.1277(8) 0.4016(7) 0.069(2) Uani 0.675(8) 1 d P A 2
O20 O -0.2923(5) 1.1312(4) 0.2552(4) 0.0443(16) Uani 1 1 d . . .
O21 O -0.1408(5) 1.2175(4) 0.2851(4) 0.0440(17) Uani 1 1 d . . .
O22 O -0.2269(4) 1.1788(4) 0.1638(3) 0.0369(14) Uani 1 1 d . . .
O23 O -0.2339(6) 0.6701(5) 0.3620(4) 0.056(2) Uani 1 1 d . . .
O24 O -0.0707(6) 0.7274(7) 0.4089(4) 0.085(3) Uani 1 1 d . . .
O25 O -0.1875(6) 0.8142(5) 0.4144(4) 0.064(2) Uani 1 1 d . . .
O26A O 0.4231(11) 0.5964(11) 0.2507(10) 0.062(2) Uani 0.564(11) 1 d P B 1
O27A O 0.2822(12) 0.5203(12) 0.2638(10) 0.062(2) Uani 0.564(11) 1 d P B 1
O28A O 0.3384(12) 0.6456(10) 0.3603(9) 0.062(2) Uani 0.564(11) 1 d P B 1
O26B O 0.4185(14) 0.6372(14) 0.2967(13) 0.062(2) Uani 0.436(11) 1 d P B 2
O27B O 0.3000(16) 0.5092(15) 0.2324(13) 0.062(2) Uani 0.436(11) 1 d P B 2
O28B O 0.2800(16) 0.6238(14) 0.3567(11) 0.062(2) Uani 0.436(11) 1 d P B 2
C1 C 0.1716(5) 0.9926(5) 0.1468(4) 0.0213(16) Uani 1 1 d . A .
C2 C -0.0211(5) 1.0066(5) 0.1345(4) 0.0208(16) Uani 1 1 d . . .
C3 C -0.0634(5) 1.0747(5) 0.1632(4) 0.0206(16) Uani 1 1 d . . .
H3 H -0.0333 1.1248 0.1639 0.025 Uiso 1 1 calc R . .
C4 C -0.1516(5) 1.0692(5) 0.1917(4) 0.0229(16) Uani 1 1 d . . .
C5 C -0.1943(5) 0.9956(5) 0.1898(4) 0.0234(17) Uani 1 1 d . . .
H5 H -0.2538 0.9921 0.2089 0.028 Uiso 1 1 calc R . .
C6 C -0.1526(5) 0.9268(5) 0.1607(4) 0.0214(16) Uani 1 1 d . . .
C7 C -0.1604(5) 0.7754(4) 0.1816(4) 0.0214(16) Uani 1 1 d . . .
C8 C -0.1733(5) 0.7833(5) 0.2553(5) 0.0278(18) Uani 1 1 d . . .
H8 H -0.2067 0.8237 0.2859 0.033 Uiso 1 1 calc R . .
C9 C -0.1375(6) 0.7324(6) 0.2839(4) 0.0295(19) Uani 1 1 d . . .
C10 C -0.0842(5) 0.6761(5) 0.2403(4) 0.0264(18) Uani 1 1 d . . .
H10 H -0.0583 0.6420 0.2604 0.032 Uiso 1 1 calc R . .
C11 C -0.0691(5) 0.6695(5) 0.1683(4) 0.0235(17) Uani 1 1 d . . .
C12 C 0.1198(6) 0.6471(5) 0.1676(4) 0.0250(17) Uani 1 1 d . B .
C13 C 0.1691(6) 0.6110(5) 0.2046(4) 0.0259(17) Uani 1 1 d . . .
H13 H 0.1397 0.5644 0.2111 0.031 Uiso 1 1 calc R B .
C14 C 0.2630(6) 0.6442(5) 0.2325(5) 0.0298(18) Uani 1 1 d . B .
C15 C 0.3052(6) 0.7111(5) 0.2208(5) 0.0285(18) Uani 1 1 d . . .
H15 H 0.3698 0.7327 0.2387 0.034 Uiso 1 1 calc R B .
C16 C 0.2548(6) 0.7461(5) 0.1840(4) 0.0234(16) Uani 1 1 d . B .
C17 C 0.2691(5) 0.9080(5) 0.1772(4) 0.0223(16) Uani 1 1 d . A .
C18 C 0.3094(6) 0.9735(5) 0.2421(4) 0.0271(18) Uani 1 1 d . . .
H18 H 0.3555 0.9667 0.2752 0.033 Uiso 1 1 calc R A .
C19 C 0.2835(5) 1.0477(5) 0.2591(4) 0.0260(17) Uani 1 1 d . A .
C20 C 0.2130(5) 1.0569(5) 0.2117(4) 0.0250(17) Uani 1 1 d . . .
H20 H 0.1936 1.1081 0.2244 0.030 Uiso 1 1 calc R A .
C21 C 0.2000(5) 0.9137(5) 0.1239(4) 0.0228(17) Uani 1 1 d . . .
C22 C -0.0605(5) 0.9296(5) 0.1336(4) 0.0204(16) Uani 1 1 d . . .
C23 C -0.1071(5) 0.7170(4) 0.1335(4) 0.0207(16) Uani 1 1 d . . .
C24 C 0.1572(5) 0.7182(5) 0.1572(4) 0.0218(16) Uani 1 1 d . . .
C25 C -0.4031(6) 1.2260(6) 0.0886(6) 0.036(2) Uani 1 1 d . . .
H25 H -0.3723 1.2660 0.1351 0.043 Uiso 1 1 calc R . .
C26 C -0.4769(6) 1.2424(6) 0.0512(6) 0.041(2) Uani 1 1 d . . .
H26 H -0.4969 1.2937 0.0723 0.049 Uiso 1 1 calc R . .
C27 C -0.5213(6) 1.1855(6) -0.0160(6) 0.039(2) Uani 1 1 d . . .
H27 H -0.5714 1.1973 -0.0419 0.047 Uiso 1 1 calc R . .
C28 C -0.5331(6) 1.0462(7) -0.1175(6) 0.040(2) Uani 1 1 d . . .
H28 H -0.5823 1.0555 -0.1461 0.048 Uiso 1 1 calc R . .
C29 C -0.5032(6) 0.9746(7) -0.1440(5) 0.041(2) Uani 1 1 d . . .
H29 H -0.5324 0.9340 -0.1907 0.049 Uiso 1 1 calc R . .
C30 C -0.3949(7) 0.8842(6) -0.1265(5) 0.042(2) Uani 1 1 d . . .
H30 H -0.4217 0.8414 -0.1728 0.050 Uiso 1 1 calc R . .
C31 C -0.3242(7) 0.8727(6) -0.0833(5) 0.039(2) Uani 1 1 d . . .
H31 H -0.3018 0.8225 -0.0986 0.047 Uiso 1 1 calc R . .
C32 C -0.2859(6) 0.9384(6) -0.0149(5) 0.034(2) Uani 1 1 d . . .
H32 H -0.2366 0.9310 0.0151 0.041 Uiso 1 1 calc R . .
C33 C -0.3839(6) 1.0182(5) -0.0339(5) 0.0283(18) Uani 1 1 d . . .
C34 C -0.4277(6) 0.9574(6) -0.1035(5) 0.033(2) Uani 1 1 d . . .
C35 C -0.4923(6) 1.1090(6) -0.0467(5) 0.032(2) Uani 1 1 d . . .
C36 C -0.4171(6) 1.0952(5) -0.0070(5) 0.0285(18) Uani 1 1 d . . .
C37 C 0.0825(8) 1.0951(8) 0.4127(6) 0.053(3) Uani 1 1 d . . .
H37 H 0.0809 1.1515 0.4330 0.063 Uiso 1 1 calc R . .
C38 C 0.0602(7) 1.0485(9) 0.3339(5) 0.054(3) Uani 1 1 d . . .
H38 H 0.0428 1.0735 0.3012 0.065 Uiso 1 1 calc R . .
C39 C 0.0640(7) 0.9689(8) 0.3058(5) 0.049(3) Uani 1 1 d . . .
H39 H 0.0506 0.9382 0.2529 0.058 Uiso 1 1 calc R . .
C40 C 0.0917(7) 0.8495(7) 0.3277(6) 0.050(3) Uani 1 1 d . . .
H40 H 0.0795 0.8166 0.2752 0.060 Uiso 1 1 calc R . .
C41 C 0.1133(8) 0.8155(8) 0.3764(6) 0.057(3) Uani 1 1 d . . .
H41 H 0.1167 0.7594 0.3569 0.069 Uiso 1 1 calc R . .
C42 C 0.1507(9) 0.8307(9) 0.5106(8) 0.071(4) Uani 1 1 d . . .
H42 H 0.1537 0.7747 0.4949 0.085 Uiso 1 1 calc R . .
C43 C 0.1654(8) 0.8776(9) 0.5837(7) 0.063(3) Uani 1 1 d . . .
H43 H 0.1778 0.8562 0.6203 0.076 Uiso 1 1 calc R . .
C44 C 0.1621(7) 0.9597(9) 0.6046(6) 0.060(4) Uani 1 1 d . . .
H44 H 0.1741 0.9933 0.6570 0.072 Uiso 1 1 calc R . .
C45 C 0.1284(6) 0.9440(7) 0.4840(5) 0.045(3) Uani 1 1 d . . .
C46 C 0.1308(7) 0.8609(7) 0.4556(6) 0.050(3) Uani 1 1 d . . .
C47 C 0.0873(6) 0.9306(7) 0.3529(5) 0.043(3) Uani 1 1 d . . .
C48 C 0.1069(6) 0.9801(7) 0.4323(5) 0.040(2) Uani 1 1 d . . .
C49 C 0.2543(7) 0.4287(7) 0.0458(6) 0.056(3) Uani 1 1 d . . .
H49 H 0.2122 0.3818 0.0414 0.068 Uiso 1 1 calc R . .
C50 C 0.2210(8) 0.4866(8) 0.0244(6) 0.057(3) Uani 1 1 d . . .
H50 H 0.1567 0.4796 0.0056 0.069 Uiso 1 1 calc R . .
C51 C 0.2835(8) 0.5538(8) 0.0310(6) 0.054(3) Uani 1 1 d . . .
H51 H 0.2622 0.5934 0.0162 0.065 Uiso 1 1 calc R . .
C52 C 0.4460(8) 0.6351(6) 0.0691(6) 0.046(3) Uani 1 1 d . . .
H52 H 0.4269 0.6756 0.0546 0.056 Uiso 1 1 calc R . .
C53 C 0.5345(8) 0.6439(6) 0.0980(6) 0.046(3) Uani 1 1 d . . .
H53 H 0.5769 0.6917 0.1051 0.055 Uiso 1 1 calc R . .
C54 C 0.6606(7) 0.5895(7) 0.1491(7) 0.055(3) Uani 1 1 d . . .
H54 H 0.7055 0.6366 0.1589 0.066 Uiso 1 1 calc R . .
C55 C 0.6856(8) 0.5293(8) 0.1640(8) 0.065(4) Uani 1 1 d . . .
H55 H 0.7489 0.5324 0.1828 0.078 Uiso 1 1 calc R . .
C56 C 0.6190(8) 0.4612(7) 0.1523(8) 0.067(4) Uani 1 1 d . . .
H56 H 0.6384 0.4192 0.1644 0.080 Uiso 1 1 calc R . .
C57 C 0.5036(6) 0.5126(5) 0.1080(5) 0.036(2) Uani 1 1 d . . .
C58 C 0.5678(7) 0.5839(6) 0.1186(6) 0.043(2) Uani 1 1 d . . .
C59 C 0.3783(7) 0.5645(6) 0.0593(5) 0.042(2) Uani 1 1 d . . .
C60 C 0.4081(6) 0.5061(5) 0.0799(5) 0.035(2) Uani 1 1 d . . .
C61 C -0.3584(8) 1.1090(9) 0.5998(6) 0.060(3) Uani 1 1 d . . .
H61 H -0.3449 1.1265 0.6529 0.071 Uiso 1 1 calc R . .
C62 C -0.3707(9) 1.1638(10) 0.5716(7) 0.078(5) Uani 1 1 d . . .
H62 H -0.3659 1.2188 0.6053 0.093 Uiso 1 1 calc R . .
C63 C -0.3901(9) 1.1433(10) 0.4957(8) 0.076(4) Uani 1 1 d . . .
H63 H -0.3994 1.1825 0.4759 0.092 Uiso 1 1 calc R . .
C64 C -0.4141(8) 1.0305(10) 0.3655(7) 0.070(4) Uani 1 1 d . . .
H64 H -0.4216 1.0677 0.3429 0.084 Uiso 1 1 calc R . .
C65 C -0.4207(7) 0.9529(8) 0.3220(6) 0.055(3) Uani 1 1 d . . .
H65 H -0.4317 0.9351 0.2687 0.066 Uiso 1 1 calc R . .
C66 C -0.4224(7) 0.8121(9) 0.3129(6) 0.058(4) Uani 1 1 d . . .
H66 H -0.4361 0.7903 0.2595 0.070 Uiso 1 1 calc R . .
C67 C -0.4140(8) 0.7627(9) 0.3473(7) 0.065(4) Uani 1 1 d . . .
H67 H -0.4246 0.7058 0.3190 0.078 Uiso 1 1 calc R . .
C68 C -0.3899(9) 0.7931(9) 0.4238(7) 0.067(4) Uani 1 1 d . . .
H68 H -0.3789 0.7573 0.4473 0.081 Uiso 1 1 calc R . .
C69 C -0.3899(6) 0.9255(8) 0.4341(5) 0.052(3) Uani 1 1 d . . .
C70 C -0.4116(6) 0.8970(8) 0.3538(5) 0.053(3) Uani 1 1 d . . .
C71 C -0.3954(8) 1.0605(9) 0.4482(6) 0.061(3) Uani 1 1 d . . .
C72 C -0.3827(6) 1.0092(8) 0.4816(5) 0.050(3) Uani 1 1 d . . .
O001 O 0.2205(3) 0.5479(3) 0.5094(2) 0.0112(6) Uiso 1 1 d . . .
O002 O 0.3334(3) 0.4735(3) 0.4847(2) 0.0112(6) Uiso 1 1 d . . .
O003 O 0.6625(7) 0.6712(6) 0.8669(6) 0.084(4) Uiso 0.97(3) 1 d P . .
O004 O 0.1649(9) 0.3829(8) 0.1918(7) 0.057(5) Uiso 0.61(3) 1 d P . .
O005 O 0.8077(9) 0.3547(8) 0.1727(7) 0.076(5) Uiso 0.74(3) 1 d P . .
O006 O 0.9551(12) 0.7732(10) 0.6604(9) 0.094(7) Uiso 0.68(3) 1 d P . .
O007 O 0.9302(14) 0.6666(12) 0.5194(11) 0.102(9) Uiso 0.60(3) 1 d P . .
O008 O 0.5359(16) 0.5266(14) 0.3211(13) 0.135(11) Uiso 0.68(4) 1 d P . .
O009 O 0.5975(14) 0.2394(12) 0.3443(11) 0.155(10) Uiso 0.88(4) 1 d P . .
O010 O 0.0968(15) 0.5022(14) 0.5746(12) 0.003(8) Uiso 0.175(19) 1 d P . .
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'
Tb Tb -0.1723 4.1537 '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'
S S 0.1246 0.1234 '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
O3 Tb1 O4 80.54(18) . . ?
O3 Tb1 O1 142.40(18) . . ?
O4 Tb1 O1 72.67(18) . . ?
O3 Tb1 O2 73.39(18) . . ?
O4 Tb1 O2 81.11(19) . . ?
O1 Tb1 O2 76.75(18) . . ?
O3 Tb1 O5 138.5(2) . . ?
O4 Tb1 O5 140.8(2) . . ?
O1 Tb1 O5 73.4(2) . . ?
O2 Tb1 O5 109.4(2) . . ?
O3 Tb1 O6 77.9(2) . . ?
O4 Tb1 O6 118.02(19) . . ?
O1 Tb1 O6 138.2(2) . . ?
O2 Tb1 O6 142.2(2) . . ?
O5 Tb1 O6 77.2(2) . . ?
O3 Tb1 O7 123.70(19) . . ?
O4 Tb1 O7 75.08(19) . . ?
O1 Tb1 O7 74.34(19) . . ?
O2 Tb1 O7 146.83(18) . . ?
O5 Tb1 O7 77.4(2) . . ?
O6 Tb1 O7 70.7(2) . . ?
O3 Tb1 O8 72.91(19) . . ?
O4 Tb1 O8 147.84(19) . . ?
O1 Tb1 O8 119.81(19) . . ?
O2 Tb1 O8 74.22(18) . . ?
O5 Tb1 O8 68.6(2) . . ?
O6 Tb1 O8 74.1(2) . . ?
O7 Tb1 O8 135.28(18) . . ?
O9 S1 O10 117.9(4) . . ?
O9 S1 C1 110.7(4) . . ?
O10 S1 C1 107.0(3) . . ?
O9 S1 C2 109.5(4) . . ?
O10 S1 C2 105.2(3) . . ?
C1 S1 C2 105.7(4) . . ?
O11 S2 O12 115.7(4) . . ?
O11 S2 C6 107.5(3) . . ?
O12 S2 C6 106.4(4) . . ?
O11 S2 C7 109.4(4) . . ?
O12 S2 C7 106.2(4) . . ?
C6 S2 C7 111.7(3) . . ?
O14 S3 O13 117.8(4) . . ?
O14 S3 C11 111.5(4) . . ?
O13 S3 C11 107.5(4) . . ?
O14 S3 C12 107.9(4) . . ?
O13 S3 C12 106.9(4) . . ?
C11 S3 C12 104.3(4) . . ?
O16 S4 O15 116.2(3) . . ?
O16 S4 C17 107.2(4) . . ?
O15 S4 C17 108.7(3) . . ?
O16 S4 C16 105.4(4) . . ?
O15 S4 C16 106.6(3) . . ?
C17 S4 C16 112.9(4) . . ?
O18B S5 O19B 115.8(8) . . ?
O18B S5 O19A 144.1(11) . . ?
O19B S5 O19A 51.7(13) . . ?
O18B S5 O17B 111.0(8) . . ?
O19B S5 O17B 111.3(8) . . ?
O19A S5 O17B 60.6(14) . . ?
O18B S5 O17A 58.0(12) . . ?
O19B S5 O17A 146.5(11) . . ?
O19A S5 O17A 111.4(17) . . ?
O17B S5 O17A 54.7(12) . . ?
O18B S5 O18A 51.9(12) . . ?
O19B S5 O18A 66.2(12) . . ?
O19A S5 O18A 113.9(16) . . ?
O17B S5 O18A 146.6(11) . . ?
O17A S5 O18A 107.6(16) . . ?
O18B S5 C19 106.6(6) . . ?
O19B S5 C19 106.4(6) . . ?
O19A S5 C19 109.3(10) . . ?
O17B S5 C19 104.9(5) . . ?
O17A S5 C19 106.8(10) . . ?
O18A S5 C19 107.6(10) . . ?
O21 S6 O20 112.9(4) . . ?
O21 S6 O22 111.1(4) . . ?
O20 S6 O22 112.7(4) . . ?
O21 S6 C4 106.4(4) . . ?
O20 S6 C4 106.0(4) . . ?
O22 S6 C4 107.2(4) . . ?
O25 S7 O23 112.1(5) . . ?
O25 S7 O24 113.6(6) . . ?
O23 S7 O24 112.4(6) . . ?
O25 S7 C9 106.1(5) . . ?
O23 S7 C9 105.3(4) . . ?
O24 S7 C9 106.6(4) . . ?
O26B S8 O27A 135.0(12) . . ?
O26B S8 O28A 75.3(11) . . ?
O27A S8 O28A 113.5(9) . . ?
O26B S8 O27B 121.1(13) . . ?
O27A S8 O27B 24.8(9) . . ?
O28A S8 O27B 135.8(10) . . ?
O26B S8 O28B 109.3(12) . . ?
O27A S8 O28B 88.7(11) . . ?
O28A S8 O28B 33.9(8) . . ?
O27B S8 O28B 113.5(12) . . ?
O26B S8 O26A 36.2(9) . . ?
O27A S8 O26A 108.4(10) . . ?
O28A S8 O26A 109.7(9) . . ?
O27B S8 O26A 87.8(11) . . ?
O28B S8 O26A 142.5(10) . . ?
O26B S8 C14 106.9(8) . . ?
O27A S8 C14 109.5(7) . . ?
O28A S8 C14 111.6(7) . . ?
O27B S8 C14 102.4(8) . . ?
O28B S8 C14 101.3(7) . . ?
O26A S8 C14 103.7(6) . . ?
C25 N1 C36 122.0(8) . . ?
C32 N2 C33 116.6(8) . . ?
C37 N3 C48 123.0(9) . . ?
C44 N4 C45 114.2(11) . . ?
C49 N5 C60 121.0(10) . . ?
C56 N6 C57 117.2(9) . . ?
C61 N7 C72 116.5(12) . . ?
C68 N8 C69 121.1(10) . . ?
C21 O1 Tb1 133.1(5) . . ?
C22 O2 Tb1 152.5(5) . . ?
C23 O3 Tb1 128.2(4) . . ?
C24 O4 Tb1 149.4(5) . . ?
C20 C1 C21 121.7(7) . . ?
C20 C1 S1 115.8(6) . . ?
C21 C1 S1 122.4(6) . . ?
C3 C2 C22 123.7(7) . . ?
C3 C2 S1 118.2(6) . . ?
C22 C2 S1 118.0(6) . . ?
C2 C3 C4 119.4(7) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 H3 120.3 . . ?
C5 C4 C3 119.3(7) . . ?
C5 C4 S6 120.9(6) . . ?
C3 C4 S6 119.7(6) . . ?
C4 C5 C6 121.7(7) . . ?
C4 C5 H5 119.1 . . ?
C6 C5 H5 119.1 . . ?
C5 C6 C22 121.4(7) . . ?
C5 C6 S2 117.5(6) . . ?
C22 C6 S2 120.6(6) . . ?
C8 C7 C23 122.2(7) . . ?
C8 C7 S2 116.7(6) . . ?
C23 C7 S2 120.8(6) . . ?
C9 C8 C7 120.2(8) . . ?
C9 C8 H8 119.9 . . ?
C7 C8 H8 119.9 . . ?
C8 C9 C10 119.8(7) . . ?
C8 C9 S7 121.3(7) . . ?
C10 C9 S7 118.9(7) . . ?
C11 C10 C9 120.2(8) . . ?
C11 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
C10 C11 C23 123.4(8) . . ?
C10 C11 S3 115.0(6) . . ?
C23 C11 S3 121.6(6) . . ?
C13 C12 C24 124.5(7) . . ?
C13 C12 S3 119.2(6) . . ?
C24 C12 S3 116.1(6) . . ?
C12 C13 C14 118.5(8) . . ?
C12 C13 H13 120.7 . . ?
C14 C13 H13 120.7 . . ?
C15 C14 C13 119.9(8) . . ?
C15 C14 S8 121.5(6) . . ?
C13 C14 S8 118.6(6) . . ?
C16 C15 C14 120.5(8) . . ?
C16 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
C15 C16 C24 122.9(7) . . ?
C15 C16 S4 116.8(6) . . ?
C24 C16 S4 119.4(6) . . ?
C18 C17 C21 123.0(7) . . ?
C18 C17 S4 115.6(6) . . ?
C21 C17 S4 120.8(6) . . ?
C19 C18 C17 120.6(7) . . ?
C19 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
C18 C19 C20 119.6(7) . . ?
C18 C19 S5 122.1(6) . . ?
C20 C19 S5 118.3(6) . . ?
C1 C20 C19 121.0(8) . . ?
C1 C20 H20 119.5 . . ?
C19 C20 H20 119.5 . . ?
O1 C21 C17 124.1(7) . . ?
O1 C21 C1 121.9(7) . . ?
C17 C21 C1 114.0(7) . . ?
O2 C22 C2 122.4(7) . . ?
O2 C22 C6 123.2(7) . . ?
C2 C22 C6 114.4(7) . . ?
O3 C23 C11 123.4(7) . . ?
O3 C23 C7 122.6(7) . . ?
C11 C23 C7 114.1(7) . . ?
O4 C24 C12 122.2(7) . . ?
O4 C24 C16 124.4(7) . . ?
C12 C24 C16 113.4(7) . . ?
N1 C25 C26 119.8(9) . . ?
N1 C25 H25 120.1 . . ?
C26 C25 H25 120.1 . . ?
C27 C26 C25 120.5(9) . . ?
C27 C26 H26 119.8 . . ?
C25 C26 H26 119.8 . . ?
C26 C27 C35 119.6(8) . . ?
C26 C27 H27 120.2 . . ?
C35 C27 H27 120.2 . . ?
C29 C28 C35 121.2(9) . . ?
C29 C28 H28 119.4 . . ?
C35 C28 H28 119.4 . . ?
C28 C29 C34 121.8(9) . . ?
C28 C29 H29 119.1 . . ?
C34 C29 H29 119.1 . . ?
C31 C30 C34 120.8(9) . . ?
C31 C30 H30 119.6 . . ?
C34 C30 H30 119.6 . . ?
C30 C31 C32 117.7(9) . . ?
C30 C31 H31 121.1 . . ?
C32 C31 H31 121.1 . . ?
N2 C32 C31 123.8(9) . . ?
N2 C32 H32 118.1 . . ?
C31 C32 H32 118.1 . . ?
N2 C33 C34 125.0(8) . . ?
N2 C33 C36 117.0(8) . . ?
C34 C33 C36 118.0(8) . . ?
C30 C34 C33 116.1(8) . . ?
C30 C34 C29 124.9(9) . . ?
C33 C34 C29 119.0(9) . . ?
C36 C35 C27 117.9(8) . . ?
C36 C35 C28 118.5(9) . . ?
C27 C35 C28 123.6(8) . . ?
N1 C36 C35 120.1(8) . . ?
N1 C36 C33 118.4(7) . . ?
C35 C36 C33 121.4(8) . . ?
N3 C37 C38 119.4(12) . . ?
N3 C37 H37 120.3 . . ?
C38 C37 H37 120.3 . . ?
C39 C38 C37 119.7(11) . . ?
C39 C38 H38 120.2 . . ?
C37 C38 H38 120.2 . . ?
C38 C39 C47 121.2(9) . . ?
C38 C39 H39 119.4 . . ?
C47 C39 H39 119.4 . . ?
C41 C40 C47 121.2(10) . . ?
C41 C40 H40 119.4 . . ?
C47 C40 H40 119.4 . . ?
C40 C41 C46 122.2(12) . . ?
C40 C41 H41 118.9 . . ?
C46 C41 H41 118.9 . . ?
C43 C42 C46 122.3(14) . . ?
C43 C42 H42 118.9 . . ?
C46 C42 H42 118.9 . . ?
C42 C43 C44 117.3(12) . . ?
C42 C43 H43 121.3 . . ?
C44 C43 H43 121.3 . . ?
N4 C44 C43 125.8(11) . . ?
N4 C44 H44 117.1 . . ?
C43 C44 H44 117.1 . . ?
N4 C45 C46 125.6(10) . . ?
N4 C45 C48 115.5(10) . . ?
C46 C45 C48 118.9(9) . . ?
C45 C46 C42 114.8(11) . . ?
C45 C46 C41 118.8(11) . . ?
C42 C46 C41 126.4(12) . . ?
C40 C47 C39 124.0(9) . . ?
C40 C47 C48 119.1(10) . . ?
C39 C47 C48 116.9(10) . . ?
N3 C48 C45 120.5(8) . . ?
N3 C48 C47 119.8(9) . . ?
C45 C48 C47 119.7(10) . . ?
N5 C49 C50 120.6(11) . . ?
N5 C49 H49 119.7 . . ?
C50 C49 H49 119.7 . . ?
C51 C50 C49 118.5(10) . . ?
C51 C50 H50 120.8 . . ?
C49 C50 H50 120.8 . . ?
C50 C51 C59 120.9(11) . . ?
C50 C51 H51 119.6 . . ?
C59 C51 H51 119.6 . . ?
C53 C52 C59 120.9(10) . . ?
C53 C52 H52 119.5 . . ?
C59 C52 H52 119.5 . . ?
C52 C53 C58 121.9(9) . . ?
C52 C53 H53 119.0 . . ?
C58 C53 H53 119.0 . . ?
C55 C54 C58 120.2(10) . . ?
C55 C54 H54 119.9 . . ?
C58 C54 H54 119.9 . . ?
C54 C55 C56 120.1(10) . . ?
C54 C55 H55 119.9 . . ?
C56 C55 H55 119.9 . . ?
N6 C56 C55 123.1(11) . . ?
N6 C56 H56 118.5 . . ?
C55 C56 H56 118.5 . . ?
N6 C57 C60 119.0(8) . . ?
N6 C57 C58 122.7(9) . . ?
C60 C57 C58 118.3(9) . . ?
C54 C58 C57 116.7(10) . . ?
C54 C58 C53 124.7(9) . . ?
C57 C58 C53 118.6(9) . . ?
C60 C59 C51 118.8(10) . . ?
C60 C59 C52 118.4(9) . . ?
C51 C59 C52 122.9(10) . . ?
N5 C60 C59 120.3(9) . . ?
N5 C60 C57 118.0(8) . . ?
C59 C60 C57 121.7(9) . . ?
C62 C61 N7 122.5(11) . . ?
C62 C61 H61 118.7 . . ?
N7 C61 H61 118.7 . . ?
C61 C62 C63 122.1(15) . . ?
C61 C62 H62 119.0 . . ?
C63 C62 H62 119.0 . . ?
C62 C63 C71 116.5(15) . . ?
C62 C63 H63 121.8 . . ?
C71 C63 H63 121.8 . . ?
C65 C64 C71 121.5(14) . . ?
C65 C64 H64 119.3 . . ?
C71 C64 H64 119.3 . . ?
C64 C65 C70 120.4(11) . . ?
C64 C65 H65 119.8 . . ?
C70 C65 H65 119.8 . . ?
C67 C66 C70 121.5(10) . . ?
C67 C66 H66 119.3 . . ?
C70 C66 H66 119.3 . . ?
C66 C67 C68 120.2(13) . . ?
C66 C67 H67 119.9 . . ?
C68 C67 H67 119.9 . . ?
N8 C68 C67 121.2(14) . . ?
N8 C68 H68 119.4 . . ?
C67 C68 H68 119.4 . . ?
N8 C69 C72 119.0(9) . . ?
N8 C69 C70 119.8(11) . . ?
C72 C69 C70 121.1(12) . . ?
C65 C70 C66 125.0(10) . . ?
C65 C70 C69 118.9(12) . . ?
C66 C70 C69 116.1(12) . . ?
C72 C71 C63 117.4(11) . . ?
C72 C71 C64 120.5(13) . . ?
C63 C71 C64 122.1(14) . . ?
N7 C72 C71 125.1(12) . . ?
N7 C72 C69 117.4(12) . . ?
C71 C72 C69 117.6(10) . . ?
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 O3 2.300(5) . ?
Tb1 O4 2.307(5) . ?
Tb1 O1 2.313(5) . ?
Tb1 O2 2.318(5) . ?
Tb1 O5 2.417(6) . ?
Tb1 O6 2.420(6) . ?
Tb1 O7 2.453(6) . ?
Tb1 O8 2.482(6) . ?
S1 O9 1.428(6) . ?
S1 O10 1.452(6) . ?
S1 C1 1.762(8) . ?
S1 C2 1.775(8) . ?
S2 O11 1.430(6) . ?
S2 O12 1.447(6) . ?
S2 C6 1.759(8) . ?
S2 C7 1.768(8) . ?
S3 O14 1.433(6) . ?
S3 O13 1.443(6) . ?
S3 C11 1.767(8) . ?
S3 C12 1.774(8) . ?
S4 O16 1.446(6) . ?
S4 O15 1.447(6) . ?
S4 C17 1.778(8) . ?
S4 C16 1.792(8) . ?
S5 O18B 1.390(13) . ?
S5 O19B 1.398(15) . ?
S5 O19A 1.40(3) . ?
S5 O17B 1.444(15) . ?
S5 O17A 1.45(3) . ?
S5 O18A 1.53(3) . ?
S5 C19 1.774(8) . ?
S6 O21 1.445(6) . ?
S6 O20 1.445(7) . ?
S6 O22 1.461(7) . ?
S6 C4 1.766(8) . ?
S7 O25 1.444(9) . ?
S7 O23 1.446(8) . ?
S7 O24 1.458(9) . ?
S7 C9 1.767(8) . ?
S8 O26B 1.38(2) . ?
S8 O27A 1.380(19) . ?
S8 O28A 1.399(16) . ?
S8 O27B 1.52(3) . ?
S8 O28B 1.54(2) . ?
S8 O26A 1.546(16) . ?
S8 C14 1.779(8) . ?
N1 C25 1.337(12) . ?
N1 C36 1.354(11) . ?
N2 C32 1.325(12) . ?
N2 C33 1.335(11) . ?
N3 C37 1.317(14) . ?
N3 C48 1.333(14) . ?
N4 C44 1.329(15) . ?
N4 C45 1.355(12) . ?
N5 C49 1.354(12) . ?
N5 C60 1.369(12) . ?
N6 C56 1.337(13) . ?
N6 C57 1.348(12) . ?
N7 C61 1.333(16) . ?
N7 C72 1.342(13) . ?
N8 C68 1.336(16) . ?
N8 C69 1.345(16) . ?
O1 C21 1.280(9) . ?
O2 C22 1.280(9) . ?
O3 C23 1.278(9) . ?
O4 C24 1.271(9) . ?
C1 C20 1.380(11) . ?
C1 C21 1.449(11) . ?
C2 C3 1.380(11) . ?
C2 C22 1.431(11) . ?
C3 C4 1.409(11) . ?
C3 H3 0.9500 . ?
C4 C5 1.380(11) . ?
C5 C6 1.386(11) . ?
C5 H5 0.9500 . ?
C6 C22 1.446(11) . ?
C7 C8 1.397(11) . ?
C7 C23 1.445(11) . ?
C8 C9 1.384(12) . ?
C8 H8 0.9500 . ?
C9 C10 1.392(12) . ?
C10 C11 1.379(11) . ?
C10 H10 0.9500 . ?
C11 C23 1.426(11) . ?
C12 C13 1.371(11) . ?
C12 C24 1.422(11) . ?
C13 C14 1.393(12) . ?
C13 H13 0.9500 . ?
C14 C15 1.386(12) . ?
C15 C16 1.363(11) . ?
C15 H15 0.9500 . ?
C16 C24 1.426(11) . ?
C17 C18 1.386(11) . ?
C17 C21 1.439(11) . ?
C18 C19 1.366(12) . ?
C18 H18 0.9500 . ?
C19 C20 1.402(11) . ?
C20 H20 0.9500 . ?
C25 C26 1.383(13) . ?
C25 H25 0.9500 . ?
C26 C27 1.368(14) . ?
C26 H26 0.9500 . ?
C27 C35 1.413(14) . ?
C27 H27 0.9500 . ?
C28 C29 1.339(15) . ?
C28 C35 1.434(13) . ?
C28 H28 0.9500 . ?
C29 C34 1.444(14) . ?
C29 H29 0.9500 . ?
C30 C31 1.372(14) . ?
C30 C34 1.384(14) . ?
C30 H30 0.9500 . ?
C31 C32 1.418(13) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 C34 1.418(12) . ?
C33 C36 1.447(13) . ?
C35 C36 1.400(12) . ?
C37 C38 1.421(14) . ?
C37 H37 0.9500 . ?
C38 C39 1.342(17) . ?
C38 H38 0.9500 . ?
C39 C47 1.395(16) . ?
C39 H39 0.9500 . ?
C40 C41 1.352(17) . ?
C40 C47 1.373(16) . ?
C40 H40 0.9500 . ?
C41 C46 1.419(15) . ?
C41 H41 0.9500 . ?
C42 C43 1.324(18) . ?
C42 C46 1.406(17) . ?
C42 H42 0.9500 . ?
C43 C44 1.394(19) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C45 C46 1.398(16) . ?
C45 C48 1.431(15) . ?
C47 C48 1.438(12) . ?
C49 C50 1.398(18) . ?
C49 H49 0.9500 . ?
C50 C51 1.374(17) . ?
C50 H50 0.9500 . ?
C51 C59 1.404(15) . ?
C51 H51 0.9500 . ?
C52 C53 1.329(15) . ?
C52 C59 1.445(15) . ?
C52 H52 0.9500 . ?
C53 C58 1.425(15) . ?
C53 H53 0.9500 . ?
C54 C55 1.320(17) . ?
C54 C58 1.408(15) . ?
C54 H54 0.9500 . ?
C55 C56 1.395(16) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C57 C60 1.424(13) . ?
C57 C58 1.425(12) . ?
C59 C60 1.377(14) . ?
C61 C62 1.33(2) . ?
C61 H61 0.9500 . ?
C62 C63 1.370(18) . ?
C62 H62 0.9500 . ?
C63 C71 1.42(2) . ?
C63 H63 0.9500 . ?
C64 C65 1.321(19) . ?
C64 C71 1.471(16) . ?
C64 H64 0.9500 . ?
C65 C70 1.391(18) . ?
C65 H65 0.9500 . ?
C66 C67 1.321(19) . ?
C66 C70 1.418(18) . ?
C66 H66 0.9500 . ?
C67 C68 1.368(17) . ?
C67 H67 0.9500 . ?
C68 H68 0.9500 . ?
C69 C72 1.427(17) . ?
C69 C70 1.433(13) . ?
C71 C72 1.349(18) . ?
