#------------------------------------------------------------------------------
#$Date: 2021-10-07 02:08:40 +0300 (Thu, 07 Oct 2021) $
#$Revision: 269802 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/85/7708513.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_7708513
loop_
_publ_author_name
'Wang, Shu-ju'
'Li, Qian'
'Xiu, Guan-Lin'
'You, Li-Xin'
'Ding, Fu'
'Van Deun, Rik'
'Dragutan, Ileana'
'Dragutan, Valerian'
'Sun, Yaguang'
_publ_section_title
;
 New Ln-MOFs based on mixed organic ligands: synthesis, structure and
 efficient luminescence sensing of the Hg2+ ion in aqueous solutions
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT02687A
_journal_year                    2021
_chemical_formula_moiety
'C144 H106 N8 O25 S6 Tb4, H2 O, C12 H8 N2, H2 O0.63, H2 O0.6, 0.77(O1)'
_chemical_formula_sum            'C156 H120 N10 O28 S6 Tb4'
_chemical_formula_weight         3410.65
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2019-01-07
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-04-09 deposited with the CCDC.	2021-10-04 downloaded from the CCDC.
;
_cell_angle_alpha                108.9390(10)
_cell_angle_beta                 90.4640(10)
_cell_angle_gamma                98.1850(10)
_cell_formula_units_Z            2
_cell_length_a                   11.47990(10)
_cell_length_b                   22.0925(2)
_cell_length_c                   29.0010(3)
_cell_measurement_reflns_used    57054
_cell_measurement_temperature    100.00(13)
_cell_measurement_theta_max      74.2060
_cell_measurement_theta_min      3.8710
_cell_volume                     6874.59(12)
_computing_cell_refinement       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(13)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.9963
_diffrn_measured_fraction_theta_max 0.9757
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -30.00  89.00   0.50    2.61    --    0.00  57.00  90.00  238
  2  ω    -35.00  89.00   0.50    2.61    --    0.00  77.00  90.00  248
  3  ω    -89.00  32.00   0.50    2.61    --    0.00 -38.00  90.00  242
  4  ω    -89.00  30.00   0.50    2.61    --    0.00 -57.00  30.00  238
  5  ω    -35.00  89.00   0.50    2.61    --    0.00  77.00-120.00  248
  6  ω     62.00 185.00   0.50   11.00    --   95.80  37.00 111.94  246
  7  ω      6.00 133.00   0.50   11.00    --   95.80 -82.00-180.00  254
  8  ω     58.00 185.00   0.50   11.00    --   95.80  82.00 -30.00  254
  9  ω      6.00 133.00   0.50   11.00    --   95.80 -82.00 -60.00  254
 10  ω      6.00 126.00   0.50   11.00    --   95.80 -61.00  30.00  240
 11  ω      6.00 126.00   0.50   11.00    --   95.80 -61.00-120.00  240
 12  ω     65.00 185.00   0.50   11.00    --   95.80  45.00-180.00  240
 13  ω      6.00 133.00   0.50   11.00    --   95.80 -82.00 -30.00  254
 14  ω      6.00 133.00   0.50   11.00    --   95.80 -82.00 120.00  254
 15  ω      6.00 133.00   0.50   11.00    --   95.80 -82.00-120.00  254
 16  ω     65.00 185.00   0.50   11.00    --   95.80  45.00-150.00  240
 17  ω      6.00 133.00   0.50   11.00    --   95.80 -82.00 -90.00  254
 18  ω     66.00 185.00   0.50   11.00    --   95.80  49.00 132.93  238
 19  ω      6.00 133.00   0.50   11.00    --   95.80 -82.00  30.00  254
 20  ω      6.00 128.00   0.50   11.00    --   95.80 -82.00  60.00  244
 21  ω    108.00 185.00   0.50   11.00    --   95.80  40.00  75.47  154
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0029113000
_diffrn_orient_matrix_UB_12      0.0677384000
_diffrn_orient_matrix_UB_13      -0.0037797000
_diffrn_orient_matrix_UB_21      0.0097992000
_diffrn_orient_matrix_UB_22      0.0293384000
_diffrn_orient_matrix_UB_23      0.0561220000
_diffrn_orient_matrix_UB_31      0.1354202000
_diffrn_orient_matrix_UB_32      0.0108024000
_diffrn_orient_matrix_UB_33      -0.0008704000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0523
_diffrn_reflns_av_unetI/netI     0.0383
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            131914
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.547
_diffrn_reflns_theta_min         3.075
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Cu) X-ray DW Source'
_exptl_absorpt_coefficient_mu    11.432
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60217
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.33c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.648
_exptl_crystal_description       block
_exptl_crystal_F_000             3412
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.649
_refine_diff_density_min         -1.728
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1908
_refine_ls_number_reflns         27405
_refine_ls_number_restraints     69
_refine_ls_restrained_S_all      1.107
_refine_ls_R_factor_all          0.0528
_refine_ls_R_factor_gt           0.0455
_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)+(0.0716P)²+6.7338P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1246
_refine_ls_wR_factor_ref         0.1285
_reflns_Friedel_coverage         0.000
_reflns_number_gt                23081
_reflns_number_total             27405
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt02687a2.cif
_cod_data_source_block           wsj-2
_cod_original_cell_volume        6874.58(12)
_cod_database_code               7708513
_shelx_shelxl_version_number     2014/7
_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.
;
_reflns_odcompleteness_completeness 99.63
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 C84A-S5A \\sim C84-S5
 with sigma of 0.01
 C84A-C81 \\sim C81-C84
 with sigma of 0.01
 C84-C82 \\sim C82-C84A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
S5 \\sim C85 \\sim C84 \\sim C84A \\sim S5A \\sim C85A: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.01
: with sigma of 0.01 and sigma for terminal atoms of 0.01
4. Others
 Sof(H68c)=Sof(H68d)=Sof(H69c)=Sof(H69d)=Sof(S05Q)=1-FVAR(1)
 Sof(S3A)=Sof(H68a)=Sof(H68b)=Sof(H69a)=Sof(H69b)=FVAR(1)
 Sof(C84A)=Sof(H84c)=Sof(H84d)=Sof(S5A)=Sof(C85A)=Sof(H85c)=Sof(H85d)=1-FVAR(2)
 Sof(S5)=Sof(C85)=Sof(H85a)=Sof(H85b)=Sof(C84)=Sof(H84a)=Sof(H84b)=FVAR(2)
 Fixed Sof: S2A(0.5) S2(0.5) H36c(0.5) H36d(0.5) H36a(0.5) H36b(0.5) H37c(0.5)
 H37d(0.5) H37a(0.5) H37b(0.5)
5.a Rotating group:
 O11(H11a,H11b)
5.b Secondary CH2 refined with riding coordinates:
 C101(H10a,H10b), C100(H10c,H10d), C20(H20a,H20b), C21(H21a,H21b), C53(H53a,
 H53b), C52(H52a,H52b), C68(H68a,H68b), C68(H68c,H68d), C85(H85a,H85b),
 C36(H36c,H36d), C36(H36a,H36b), C69(H69a,H69b), C69(H69c,H69d), C37(H37c,H37d),
  C37(H37a,H37b), C84(H84a,H84b), C84A(H84c,H84d), C85A(H85c,H85d)
5.c Aromatic/amide H refined with riding coordinates:
 C58(H58), C104(H104), C51(H51), C31(H31), C109(H109), C95(H95), C106(H106),
 C56(H56), C119(H119), C72(H72), C63(H63), C96(H96), C118(H118), C15(H15),
 C98(H98), C50(H50), C145(H145), C27(H27), C16(H16), C154(H154), C155(H155),
 C99(H99), C107(H107), C35(H35), C111(H111), C59(H59), C117(H117), C110(H110),
 C146(H146), C67(H67), C26(H26), C103(H103), C147(H147), C121(H121), C131(H131),
  C153(H153), C24(H24), C47(H47), C48(H48), C129(H129), C43(H43), C79(H79),
 C40(H40), C18(H18), C19(H19), C55(H55), C66(H66), C151(H151), C150(H150),
 C71(H71), C83(H83), C10(H10), C23(H23), C130(H130), C127(H127), C8(H8),
 C74(H74), C114(H114), C1(H1), C32(H32), C42(H42), C12(H12), C122(H122), C2(H2),
  C88(H88), C64(H64), C80(H80), C123(H123), C82(H82), C115(H115), C90(H90),
 C3(H3), C34(H34), C9(H9), C126(H126), C75(H75), C11(H11), C91(H91), C87(H87),
 C39(H39)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.682
_oxdiff_exptl_absorpt_empirical_full_min 0.717
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
Tb4 Tb 0.83826(2) 0.41341(2) 0.80021(2) 0.02233(6) Uani 1 1 d . . . . .
Tb2 Tb 0.33812(2) -0.06600(2) 0.29224(2) 0.02168(6) Uani 1 1 d . . . . .
Tb1 Tb 0.15798(2) 0.06170(2) 0.23880(2) 0.02509(7) Uani 1 1 d . . . . .
Tb3 Tb 0.65509(2) 0.52924(2) 0.74074(2) 0.02590(7) Uani 1 1 d . . . . .
S4 S 1.27406(10) 0.80993(5) 0.96638(4) 0.0355(2) Uani 1 1 d . . . . .
S1 S 0.59811(11) -0.09990(6) -0.03771(4) 0.0419(3) Uani 1 1 d . . . . .
S007 S 0.76288(12) 0.31609(6) 0.48976(5) 0.0495(3) Uani 1 1 d . . . . .
S3A S 0.17348(15) 0.18790(8) 0.57832(6) 0.0497(5) Uani 0.784(4) 1 d . . P A 1
S5 S 1.3005(2) 0.36176(12) 0.55184(8) 0.0668(7) Uani 0.840(5) 1 d D U P B 1
O21 O 1.2198(2) 0.67437(13) 1.16744(10) 0.0274(6) Uani 1 1 d . . . . .
O9 O 0.3160(2) 0.11451(13) 0.29571(10) 0.0276(6) Uani 1 1 d . . . . .
O8 O 0.1580(2) -0.04588(13) 0.32395(10) 0.0265(6) Uani 1 1 d . . . . .
O20 O 1.1233(2) 0.58384(13) 1.11597(10) 0.0278(6) Uani 1 1 d . . . . .
O12 O 0.6283(2) 0.06567(13) 0.62274(10) 0.0271(6) Uani 1 1 d . . . . .
O19 O 0.8650(2) 0.52548(12) 0.83493(11) 0.0287(6) Uani 1 1 d . . . . .
O5 O 0.2052(2) -0.13010(13) 0.22784(10) 0.0281(6) Uani 1 1 d . . . . .
S2A S -0.3359(2) -0.28724(13) 0.06889(9) 0.0487(6) Uani 0.5 1 d . . P C 2
O14 O 0.6613(2) 0.43782(13) 0.83413(10) 0.0278(6) Uani 1 1 d . . . . .
S2 S -0.2771(2) -0.36121(12) 0.08882(9) 0.0452(6) Uani 0.5 1 d . . P C 1
O7 O 0.1009(2) 0.04049(14) 0.31181(11) 0.0298(6) Uani 1 1 d . . . . .
O6 O 0.1226(3) -0.05155(13) 0.21346(11) 0.0312(6) Uani 1 1 d . . . . .
O17 O 0.7024(2) 0.34326(13) 0.73883(10) 0.0296(6) Uani 1 1 d . . . . .
O10 O 0.3642(2) 0.04394(12) 0.33055(11) 0.0282(6) Uani 1 1 d . . . . .
O15 O 0.5976(3) 0.51852(14) 0.81530(11) 0.0313(6) Uani 1 1 d . . . . .
O13 O 0.7147(2) 0.15526(13) 0.67780(10) 0.0263(6) Uani 1 1 d . . . . .
O22 O 0.8190(3) 0.50096(15) 0.69429(12) 0.0367(7) Uani 1 1 d . . . . .
O16 O 0.6219(3) 0.41873(14) 0.72012(11) 0.0343(7) Uani 1 1 d . . . . .
O18 O 0.8145(3) 0.58830(14) 0.79361(11) 0.0315(6) Uani 1 1 d . . . . .
O27 O 0.6463(3) 0.73061(15) 0.72295(14) 0.0402(7) Uani 1 1 d . . . . .
H27A H 0.5914 0.7348 0.7284 0.060 Uiso 1 1 d G . . . .
H27B H 0.6607 0.6920 0.7115 0.060 Uiso 1 1 d G . . . .
O1 O 0.3181(2) 0.02872(14) 0.19261(11) 0.0313(6) Uani 1 1 d . . . . .
O4 O 1.0848(3) 0.04091(14) 0.15803(11) 0.0323(6) Uani 1 1 d . . . . .
O2 O 0.4007(2) -0.03237(14) 0.22783(10) 0.0305(6) Uani 1 1 d . . . . .
O24 O 1.3391(3) 0.40452(14) 0.31101(11) 0.0336(7) Uani 1 1 d . . . . .
N8 N 0.4629(3) -0.15095(15) 0.24616(12) 0.0242(7) Uani 1 1 d . . . . .
O11 O 0.2223(3) 0.15714(14) 0.21786(11) 0.0336(7) Uani 1 1 d . . . . .
H11A H 0.1776 0.1578 0.1945 0.050 Uiso 1 1 d GR . . . .
H11B H 0.2294 0.1824 0.2463 0.050 Uiso 1 1 d GR . . . .
O25 O 1.4070(3) 0.50868(14) 0.34666(11) 0.0354(7) Uani 1 1 d . . . . .
O23 O 0.8913(3) 0.44187(15) 0.73287(10) 0.0323(6) Uani 1 1 d . . . . .
O3 O 1.0398(3) 0.13234(15) 0.14994(12) 0.0446(8) Uani 1 1 d . . . . .
N6 N 0.9615(3) 0.32639(15) 0.75808(12) 0.0244(7) Uani 1 1 d . . . . .
N7 N 0.5616(3) -0.03911(16) 0.31531(12) 0.0264(7) Uani 1 1 d . . . . .
N4 N 0.5773(3) 0.63400(17) 0.79314(13) 0.0304(8) Uani 1 1 d . . . . .
N5 N 1.0629(3) 0.44371(16) 0.81954(12) 0.0257(7) Uani 1 1 d . . . . .
N2 N 0.0708(3) 0.15881(18) 0.30090(14) 0.0331(8) Uani 1 1 d . . . . .
N3 N 0.4363(3) 0.52668(17) 0.73488(14) 0.0320(8) Uani 1 1 d . . . . .
C30 C 0.0504(3) -0.16100(19) 0.16660(15) 0.0272(8) Uani 1 1 d . . . . .
C108 C 1.1852(3) 0.63948(19) 1.12459(15) 0.0256(8) Uani 1 1 d . . . . .
N9 N 0.5677(4) 0.22146(19) 0.24418(15) 0.0412(9) Uani 1 1 d . . . . .
C73 C 0.5520(4) 0.30826(19) 0.67595(15) 0.0275(8) Uani 1 1 d . . . . .
C57 C 0.7135(4) 0.1521(2) 0.59464(15) 0.0284(8) Uani 1 1 d . . . . .
C105 C 1.2185(3) 0.66308(19) 1.08286(15) 0.0270(8) Uani 1 1 d . . . . .
N1 N -0.0659(3) 0.05365(18) 0.23846(14) 0.0328(8) Uani 1 1 d . . . . .
C60 C 0.6834(3) 0.12302(19) 0.63380(15) 0.0267(8) Uani 1 1 d . . . . .
C62 C 0.1076(3) 0.03743(19) 0.39241(15) 0.0273(8) Uani 1 1 d . . . . .
C58 C 0.7558(4) 0.2177(2) 0.60661(16) 0.0314(9) Uani 1 1 d . . . . .
H58 H 0.7674 0.2435 0.6392 0.038 Uiso 1 1 calc R . . . .
C104 C 1.2637(4) 0.7284(2) 1.09139(16) 0.0309(9) Uani 1 1 d . . . . .
H104 H 1.2741 0.7571 1.1232 0.037 Uiso 1 1 calc R . . . .
C51 C 0.4655(4) 0.2148(2) 0.36917(16) 0.0295(9) Uani 1 1 d . . . . .
H51 H 0.4558 0.2224 0.3398 0.035 Uiso 1 1 calc R . . . .
N10 N 0.6412(4) 0.33663(19) 0.31687(16) 0.0451(10) Uani 1 1 d . . . . .
C156 C 1.0809(4) 0.3405(2) 0.76075(15) 0.0282(8) Uani 1 1 d . . . . .
C120 C 0.5831(4) -0.13740(19) 0.25142(15) 0.0271(8) Uani 1 1 d . . . . .
C31 C 0.0347(4) -0.2251(2) 0.16514(15) 0.0308(9) Uani 1 1 d . . . . .
H31 H 0.0783 -0.2369 0.1871 0.037 Uiso 1 1 calc R . . . .
C109 C 0.6089(4) 0.0124(2) 0.35209(15) 0.0286(9) Uani 1 1 d . . . . .
H109 H 0.5592 0.0396 0.3705 0.034 Uiso 1 1 calc R . . . .
C95 C 0.9588(4) 0.6964(2) 0.85999(16) 0.0305(9) Uani 1 1 d . . . . .
H95 H 0.9420 0.6990 0.8293 0.037 Uiso 1 1 calc R . . . .
C46 C 0.4199(3) 0.15485(18) 0.37353(15) 0.0253(8) Uani 1 1 d . . . . .
C94 C 0.9228(3) 0.63871(18) 0.86923(15) 0.0264(8) Uani 1 1 d . . . . .
C13 C 0.3789(3) -0.01449(19) 0.19190(15) 0.0266(8) Uani 1 1 d . . . . .
C106 C 1.2034(4) 0.6209(2) 1.03528(15) 0.0304(9) Uani 1 1 d . . . . .
H106 H 1.1734 0.5775 1.0292 0.036 Uiso 1 1 calc R . . . .
C14 C 0.4342(3) -0.04605(19) 0.14452(15) 0.0274(8) Uani 1 1 d . . . . .
C56 C 0.6988(4) 0.1142(2) 0.54568(16) 0.0355(10) Uani 1 1 d . . . . .
H56 H 0.6716 0.0701 0.5371 0.043 Uiso 1 1 calc R . . . .
C116 C 0.6563(4) -0.1794(2) 0.22332(16) 0.0320(9) Uani 1 1 d . . . . .
C41 C 0.6103(4) 0.5266(2) 0.89835(16) 0.0306(9) Uani 1 1 d . . . . .
C132 C 0.4585(4) 0.6321(2) 0.79662(16) 0.0308(9) Uani 1 1 d . . . . .
C112 C 0.7587(3) -0.0658(2) 0.29738(16) 0.0284(8) Uani 1 1 d . . . . .
C119 C 0.4151(4) -0.20759(19) 0.21430(15) 0.0287(8) Uani 1 1 d . . . . .
H119 H 0.3334 -0.2177 0.2109 0.034 Uiso 1 1 calc R . . . .
C72 C 0.5263(4) 0.2468(2) 0.67975(16) 0.0298(9) Uani 1 1 d . . . . .
H72 H 0.5605 0.2382 0.7057 0.036 Uiso 1 1 calc R . . . .
C63 C 0.1379(4) 0.0061(2) 0.42436(17) 0.0361(10) Uani 1 1 d . . . . .
H63 H 0.1662 -0.0331 0.4120 0.043 Uiso 1 1 calc R . . . .
C45 C 0.3620(3) 0.10084(19) 0.32966(15) 0.0257(8) Uani 1 1 d . . . . .
C113 C 0.6346(3) -0.07901(19) 0.28866(15) 0.0257(8) Uani 1 1 d . . . . .
C77 C 0.8775(3) 0.45857(19) 0.69612(15) 0.0272(8) Uani 1 1 d . . . . .
C96 C 1.0191(4) 0.7498(2) 0.89582(17) 0.0328(9) Uani 1 1 d . . . . .
H96 H 1.0432 0.7879 0.8891 0.039 Uiso 1 1 calc R . . . .
C118 C 0.4818(4) -0.2528(2) 0.18562(16) 0.0338(10) Uani 1 1 d . . . . .
H118 H 0.4446 -0.2924 0.1643 0.041 Uiso 1 1 calc R . . . .
C15 C 0.4912(4) -0.0992(2) 0.13853(17) 0.0320(9) Uani 1 1 d . . . . .
H15 H 0.4946 -0.1163 0.1638 0.038 Uiso 1 1 calc R . . . .
C98 C 1.0038(4) 0.6901(2) 0.95201(16) 0.0318(9) Uani 1 1 d . . . . .
H98 H 1.0166 0.6885 0.9833 0.038 Uiso 1 1 calc R . . . .
C29 C 0.1326(3) -0.11016(19) 0.20552(15) 0.0266(8) Uani 1 1 d . . . . .
C50 C 0.5253(4) 0.2627(2) 0.40920(16) 0.0322(9) Uani 1 1 d . . . . .
H50 H 0.5575 0.3022 0.4062 0.039 Uiso 1 1 calc R . . . .
C102 C 1.2769(4) 0.7077(2) 1.00499(16) 0.0310(9) Uani 1 1 d . . . . .
C149 C 1.1345(3) 0.40212(19) 0.79435(15) 0.0257(8) Uani 1 1 d . . . . .
C92 C 1.3692(4) 0.4536(2) 0.34936(16) 0.0324(9) Uani 1 1 d . . . . .
C76 C 0.6309(3) 0.3604(2) 0.71434(15) 0.0269(8) Uani 1 1 d . . . . .
C61 C 0.1239(3) 0.00854(19) 0.33904(15) 0.0237(8) Uani 1 1 d . . . . .
C145 C 1.1139(4) 0.4990(2) 0.85228(15) 0.0300(9) Uani 1 1 d . . . . .
H145 H 1.0657 0.5274 0.8702 0.036 Uiso 1 1 calc R . . . .
C27 C 0.9113(4) -0.0663(2) 0.02158(17) 0.0380(10) Uani 1 1 d . . . . .
H27 H 0.9247 -0.1081 0.0049 0.046 Uiso 1 1 calc R . . . .
C16 C 0.5430(4) -0.1269(2) 0.09536(17) 0.0345(10) Uani 1 1 d . . . . .
H16 H 0.5805 -0.1626 0.0920 0.041 Uiso 1 1 calc R . . . .
C154 C 0.9766(4) 0.2217(2) 0.70024(16) 0.0341(10) Uani 1 1 d . . . . .
H154 H 0.9383 0.1815 0.6805 0.041 Uiso 1 1 calc R . . . .
C148 C 1.2593(4) 0.4164(2) 0.80025(16) 0.0305(9) Uani 1 1 d . . . . .
C101 C 1.3046(4) 0.7298(2) 0.96129(17) 0.0369(10) Uani 1 1 d . . . . .
H10A H 1.2598 0.6988 0.9328 0.044 Uiso 1 1 calc R . . . .
H10B H 1.3875 0.7286 0.9555 0.044 Uiso 1 1 calc R . . . .
C6 C -0.0477(4) 0.1528(2) 0.30595(17) 0.0339(10) Uani 1 1 d . . . . .
C44 C 0.6247(3) 0.4918(2) 0.84562(16) 0.0281(9) Uani 1 1 d . . . . .
C17 C 0.5401(4) -0.1024(2) 0.05692(16) 0.0339(10) Uani 1 1 d . . . . .
C78 C 0.9387(4) 0.4258(2) 0.65075(15) 0.0314(9) Uani 1 1 d . . . . .
C155 C 0.9119(4) 0.2680(2) 0.72899(15) 0.0297(9) Uani 1 1 d . . . . .
H155 H 0.8303 0.2574 0.7277 0.036 Uiso 1 1 calc R . . . .
C99 C 0.9446(4) 0.6359(2) 0.91569(16) 0.0320(9) Uani 1 1 d . . . . .
H99 H 0.9198 0.5979 0.9225 0.038 Uiso 1 1 calc R . . . .
C5 C -0.1206(4) 0.0977(2) 0.27206(17) 0.0345(10) Uani 1 1 d . . . . .
C125 C 0.3835(4) 0.5752(2) 0.76485(16) 0.0315(9) Uani 1 1 d . . . . .
C107 C 1.2329(4) 0.6432(2) 0.99670(16) 0.0340(9) Uani 1 1 d . . . . .
H107 H 1.2230 0.6144 0.9649 0.041 Uiso 1 1 calc R . . . .
C35 C -0.0112(4) -0.1443(2) 0.13259(17) 0.0405(11) Uani 1 1 d . . . . .
H35 H -0.0007 -0.1016 0.1330 0.049 Uiso 1 1 calc R . . . .
C97 C 1.0437(4) 0.7467(2) 0.94190(16) 0.0314(9) Uani 1 1 d . . . . .
C111 C 0.8055(4) -0.0108(2) 0.33701(16) 0.0337(9) Uani 1 1 d . . . . .
H111 H 0.8864 -0.0007 0.3445 0.040 Uiso 1 1 calc R . . . .
C22 C 0.8253(4) -0.0415(2) 0.00347(16) 0.0341(10) Uani 1 1 d . . . . .
C89 C 1.3582(4) 0.4476(2) 0.39882(17) 0.0365(10) Uani 1 1 d . . . . .
C59 C 0.7807(4) 0.2450(2) 0.57046(17) 0.0358(10) Uani 1 1 d . . . . .
H59 H 0.8080 0.2892 0.5792 0.043 Uiso 1 1 calc R . . . .
C117 C 0.6012(4) -0.2383(2) 0.18925(17) 0.0376(10) Uani 1 1 d . . . . .
H117 H 0.6464 -0.2670 0.1694 0.045 Uiso 1 1 calc R . . . .
C28 C 1.0346(4) 0.0722(2) 0.13623(16) 0.0323(9) Uani 1 1 d . . . . .
C110 C 0.7302(4) 0.0279(2) 0.36463(16) 0.0331(9) Uani 1 1 d . . . . .
H110 H 0.7595 0.0640 0.3913 0.040 Uiso 1 1 calc R . . . .
C146 C 1.2352(4) 0.5165(2) 0.86116(17) 0.0349(10) Uani 1 1 d . . . . .
H146 H 1.2662 0.5556 0.8847 0.042 Uiso 1 1 calc R . . . .
C67 C 0.0674(4) 0.0966(2) 0.41180(17) 0.0391(11) Uani 1 1 d . . . . .
H67 H 0.0489 0.1192 0.3914 0.047 Uiso 1 1 calc R . . . .
C128 C 0.4074(4) 0.6824(2) 0.82882(16) 0.0354(10) Uani 1 1 d . . . . .
C152 C 1.1529(4) 0.2972(2) 0.73311(16) 0.0322(9) Uani 1 1 d . . . . .
C49 C 0.5378(4) 0.2528(2) 0.45361(16) 0.0331(9) Uani 1 1 d . . . . .
C26 C 0.9792(4) -0.0301(2) 0.06442(16) 0.0347(10) Uani 1 1 d . . . . .
H26 H 1.0368 -0.0480 0.0760 0.042 Uiso 1 1 calc R . . . .
C103 C 1.2927(4) 0.7502(2) 1.05290(16) 0.0329(9) Uani 1 1 d . . . . .
H103 H 1.3229 0.7936 1.0589 0.039 Uiso 1 1 calc R . . . .
C25 C 0.9604(4) 0.0328(2) 0.08977(15) 0.0300(9) Uani 1 1 d . . . . .
C147 C 1.3087(4) 0.4761(2) 0.83509(17) 0.0376(10) Uani 1 1 d . . . . .
H147 H 1.3900 0.4877 0.8402 0.045 Uiso 1 1 calc R . . . .
C121 C 0.3677(4) 0.4753(2) 0.70478(19) 0.0397(11) Uani 1 1 d . . . . .
H121 H 0.4028 0.4420 0.6841 0.048 Uiso 1 1 calc R . . . .
C131 C 0.6454(4) 0.6870(2) 0.82194(16) 0.0347(10) Uani 1 1 d . . . . .
H131 H 0.7267 0.6892 0.8201 0.042 Uiso 1 1 calc R . . . .
C153 C 1.0965(4) 0.2363(2) 0.70158(17) 0.0362(10) Uani 1 1 d . . . . .
H153 H 1.1406 0.2067 0.6820 0.043 Uiso 1 1 calc R . . . .
C65 C 0.0849(4) 0.0902(2) 0.49316(17) 0.0398(11) Uani 1 1 d . . . . .
C24 C 0.8734(4) 0.0581(2) 0.07148(16) 0.0352(10) Uani 1 1 d . . . . .
H24 H 0.8609 0.1003 0.0877 0.042 Uiso 1 1 calc R . . . .
C47 C 0.4320(4) 0.1445(2) 0.41788(15) 0.0305(9) Uani 1 1 d . . . . .
H47 H 0.4017 0.1046 0.4208 0.037 Uiso 1 1 calc R . . . .
C48 C 0.4893(4) 0.1936(2) 0.45802(16) 0.0352(10) Uani 1 1 d . . . . .
H48 H 0.4953 0.1869 0.4879 0.042 Uiso 1 1 calc R . . . .
C7 C -0.1002(4) 0.1991(3) 0.34199(19) 0.0408(11) Uani 1 1 d . . . . .
C129 C 0.4828(5) 0.7373(2) 0.85826(17) 0.0408(11) Uani 1 1 d . . . . .
H129 H 0.4523 0.7718 0.8799 0.049 Uiso 1 1 calc R . . . .
C43 C 0.5528(5) 0.6154(3) 0.9617(2) 0.0529(14) Uani 1 1 d . . . . .
H43 H 0.5214 0.6539 0.9712 0.064 Uiso 1 1 calc R . . . .
C79 C 0.9905(4) 0.3713(2) 0.64835(17) 0.0375(10) Uani 1 1 d . . . . .
H79 H 0.9834 0.3545 0.6739 0.045 Uiso 1 1 calc R . . . .
C40 C 0.6461(5) 0.5021(3) 0.93349(18) 0.0448(12) Uani 1 1 d . . . . .
H40 H 0.6776 0.4637 0.9240 0.054 Uiso 1 1 calc R . . . .
C18 C 0.4822(4) -0.0501(2) 0.06232(17) 0.0394(10) Uani 1 1 d . . . . .
H18 H 0.4784 -0.0332 0.0369 0.047 Uiso 1 1 calc R . . . .
C19 C 0.4292(4) -0.0223(2) 0.10593(16) 0.0369(10) Uani 1 1 d . . . . .
H19 H 0.3899 0.0128 0.1090 0.044 Uiso 1 1 calc R . . . .
C55 C 0.7246(4) 0.1418(2) 0.50966(17) 0.0401(11) Uani 1 1 d . . . . .
H55 H 0.7143 0.1158 0.4770 0.048 Uiso 1 1 calc R . . . .
C66 C 0.0548(5) 0.1217(2) 0.46149(18) 0.0464(12) Uani 1 1 d . . . . .
H66 H 0.0256 0.1606 0.4740 0.056 Uiso 1 1 calc R . . . .
C151 C 1.2782(4) 0.3144(2) 0.73817(18) 0.0389(11) Uani 1 1 d . . . . .
H151 H 1.3250 0.2862 0.7189 0.047 Uiso 1 1 calc R . . . .
C150 C 1.3297(4) 0.3715(2) 0.77084(18) 0.0387(11) Uani 1 1 d . . . . .
H150 H 1.4115 0.3817 0.7742 0.046 Uiso 1 1 calc R . . . .
C71 C 0.4506(4) 0.1978(2) 0.64559(17) 0.0361(10) Uani 1 1 d . . . . .
H71 H 0.4324 0.1574 0.6494 0.043 Uiso 1 1 calc R . . . .
O26 O 0.9297(8) 0.5301(8) 0.0454(3) 0.056(3) Uani 0.63(4) 1 d . . P D 1
H26A H 0.8888 0.5607 0.0527 0.084 Uiso 1 1 d G . . D 1
H26B H 0.9880 0.5396 0.0661 0.084 Uiso 1 1 d G . . D 1
C54 C 0.7657(4) 0.2077(2) 0.52129(17) 0.0369(10) Uani 1 1 d . . . . .
C139 C 0.8936(5) 0.2385(3) 0.23156(19) 0.0459(12) Uani 1 1 d . . . . .
H139 H 0.9491 0.2163 0.2128 0.055 Uiso 1 1 calc R . . . .
C83 C 0.9450(4) 0.4487(3) 0.61140(17) 0.0432(12) Uani 1 1 d . . . . .
H83 H 0.9072 0.4833 0.6116 0.052 Uiso 1 1 calc R . . . .
C100 C 1.1185(4) 0.8026(2) 0.97994(16) 0.0341(9) Uani 1 1 d . . . . .
H10C H 1.1109 0.7966 1.0115 0.041 Uiso 1 1 calc R . . . .
H10D H 1.0896 0.8424 0.9818 0.041 Uiso 1 1 calc R . . . .
C10 C -0.0275(5) 0.2522(2) 0.37388(19) 0.0460(12) Uani 1 1 d . . . . .
H10 H -0.0593 0.2831 0.3983 0.055 Uiso 1 1 calc R . . . .
C23 C 0.8049(4) 0.0213(2) 0.02924(17) 0.0366(10) Uani 1 1 d . . . . .
H23 H 0.7454 0.0385 0.0181 0.044 Uiso 1 1 calc R . . . .
C130 C 0.6020(5) 0.7393(2) 0.85467(17) 0.0399(11) Uani 1 1 d . . . . .
H130 H 0.6536 0.7753 0.8739 0.048 Uiso 1 1 calc R . . . .
C127 C 0.2810(4) 0.6769(3) 0.82912(19) 0.0437(12) Uani 1 1 d . . . . .
H127 H 0.2471 0.7102 0.8504 0.052 Uiso 1 1 calc R . . . .
C144 C 0.6849(4) 0.2448(2) 0.25072(17) 0.0380(10) Uani 1 1 d . . . . .
C33 C -0.1078(4) -0.2549(3) 0.09761(18) 0.0462(12) Uani 1 1 d . . . . .
C38 C 0.5880(4) 0.5912(3) 0.99738(19) 0.0505(14) Uani 1 1 d . . . . .
C8 C -0.2269(5) 0.1909(3) 0.3431(2) 0.0484(13) Uani 1 1 d . . . . .
H8 H -0.2621 0.2213 0.3666 0.058 Uiso 1 1 calc R . . . .
C81 C 1.0625(5) 0.3668(3) 0.57070(19) 0.0493(13) Uani 1 1 d D . . . .
C74 C 0.5042(4) 0.3203(2) 0.63624(17) 0.0409(11) Uani 1 1 d . . . . .
H74 H 0.5203 0.3612 0.6330 0.049 Uiso 1 1 calc R . . . .
C140 C 0.7705(5) 0.2123(2) 0.22172(18) 0.0402(11) Uani 1 1 d . . . . .
C114 C 0.8310(4) -0.1078(2) 0.26663(17) 0.0360(10) Uani 1 1 d . . . . .
H114 H 0.9127 -0.0977 0.2713 0.043 Uiso 1 1 calc R . . . .
C137 C 0.7246(4) 0.3053(2) 0.28991(17) 0.0370(10) Uani 1 1 d . . . . .
C4 C -0.2449(4) 0.0920(3) 0.2740(2) 0.0418(12) Uani 1 1 d . . . . .
C1 C -0.1336(4) 0.0041(2) 0.20642(18) 0.0401(11) Uani 1 1 d . . . . .
H1 H -0.0973 -0.0263 0.1834 0.048 Uiso 1 1 calc R . . . .
C32 C -0.0450(4) -0.2716(2) 0.13143(17) 0.0351(10) Uani 1 1 d . . . . .
H32 H -0.0565 -0.3141 0.1315 0.042 Uiso 1 1 calc R . . . .
C42 C 0.5632(4) 0.5842(2) 0.91279(19) 0.0421(11) Uani 1 1 d . . . . .
H42 H 0.5390 0.6013 0.8896 0.051 Uiso 1 1 calc R . . . .
C12 C 0.1374(4) 0.2105(2) 0.33158(18) 0.0372(10) Uani 1 1 d . . . . .
H12 H 0.2185 0.2154 0.3284 0.045 Uiso 1 1 calc R . . . .
C122 C 0.2441(4) 0.4692(3) 0.7029(2) 0.0471(13) Uani 1 1 d . . . . .
H122 H 0.1990 0.4326 0.6811 0.056 Uiso 1 1 calc R . . . .
C2 C -0.2576(4) -0.0050(3) 0.2053(2) 0.0480(13) Uani 1 1 d . . . . .
H2 H -0.3015 -0.0401 0.1816 0.058 Uiso 1 1 calc R . . . .
C93 C 0.8632(3) 0.5799(2) 0.82950(15) 0.0280(8) Uani 1 1 d . . . . .
C88 C 1.3422(5) 0.5021(3) 0.4386(2) 0.0544(14) Uani 1 1 d . . . . .
H88 H 1.3400 0.5417 0.4340 0.065 Uiso 1 1 calc R . . . .
C70 C 0.4027(4) 0.2092(3) 0.60609(18) 0.0440(12) Uani 1 1 d . . . . .
C20 C 0.5963(5) -0.1365(2) 0.01021(18) 0.0422(11) Uani 1 1 d . . . . .
H20A H 0.5549 -0.1805 -0.0030 0.051 Uiso 1 1 calc R . . . .
H20B H 0.6770 -0.1390 0.0186 0.051 Uiso 1 1 calc R . . . .
C141 C 0.7300(5) 0.1546(2) 0.18408(19) 0.0497(13) Uani 1 1 d . . . . .
H141 H 0.7831 0.1321 0.1639 0.060 Uiso 1 1 calc R . . . .
C64 C 0.1269(4) 0.0321(2) 0.47414(17) 0.0413(11) Uani 1 1 d . . . . .
H64 H 0.1478 0.0103 0.4948 0.050 Uiso 1 1 calc R . . . .
C124 C 0.2599(4) 0.5727(2) 0.76561(18) 0.0393(11) Uani 1 1 d . . . . .
C80 C 1.0518(5) 0.3422(2) 0.6087(2) 0.0481(13) Uani 1 1 d . . . . .
H80 H 1.0858 0.3060 0.6076 0.058 Uiso 1 1 calc R . . . .
C123 C 0.1904(4) 0.5171(3) 0.7334(2) 0.0476(12) Uani 1 1 d . . . . .
H123 H 0.1086 0.5130 0.7328 0.057 Uiso 1 1 calc R . . . .
C82 C 1.0085(5) 0.4193(3) 0.5713(2) 0.0526(14) Uani 1 1 d D . . . .
H82 H 1.0145 0.4350 0.5451 0.063 Uiso 1 1 calc R . . . .
C115 C 0.7816(4) -0.1621(2) 0.23074(18) 0.0364(10) Uani 1 1 d . . . . .
H115 H 0.8297 -0.1887 0.2106 0.044 Uiso 1 1 calc R . . . .
C90 C 1.3610(4) 0.3893(3) 0.40622(19) 0.0432(11) Uani 1 1 d . . . . .
H90 H 1.3682 0.3526 0.3799 0.052 Uiso 1 1 calc R . . . .
C136 C 0.8464(4) 0.3291(2) 0.29786(19) 0.0419(11) Uani 1 1 d . . . . .
C138 C 0.9294(5) 0.2946(3) 0.2675(2) 0.0447(12) Uani 1 1 d . . . . .
H138 H 1.0093 0.3113 0.2727 0.054 Uiso 1 1 calc R . . . .
C3 C -0.3125(4) 0.0384(3) 0.2396(2) 0.0521(15) Uani 1 1 d . . . . .
H3 H -0.3943 0.0323 0.2400 0.063 Uiso 1 1 calc R . . . .
C34 C -0.0890(5) -0.1914(3) 0.0977(2) 0.0532(14) Uani 1 1 d . . . . .
H34 H -0.1287 -0.1802 0.0744 0.064 Uiso 1 1 calc R . . . .
C9 C -0.2948(4) 0.1400(3) 0.3108(2) 0.0489(14) Uani 1 1 d . . . . .
H9 H -0.3763 0.1359 0.3124 0.059 Uiso 1 1 calc R . . . .
C126 C 0.2110(4) 0.6245(3) 0.79907(19) 0.0434(12) Uani 1 1 d . . . . .
H126 H 0.1296 0.6220 0.8002 0.052 Uiso 1 1 calc R . . . .
C75 C 0.4312(5) 0.2698(3) 0.60103(18) 0.0503(13) Uani 1 1 d . . . . .
H75 H 0.4013 0.2772 0.5737 0.060 Uiso 1 1 calc R . . . .
C133 C 0.6799(5) 0.3922(3) 0.3521(2) 0.0547(14) Uani 1 1 d . . . . .
H133 H 0.6246 0.4152 0.3703 0.066 Uiso 1 1 calc R . . . .
C143 C 0.5340(5) 0.1659(2) 0.20812(19) 0.0468(12) Uani 1 1 d . . . . .
H143 H 0.4541 0.1492 0.2033 0.056 Uiso 1 1 calc R . . . .
C21 C 0.7560(4) -0.0810(2) -0.04370(17) 0.0418(11) Uani 1 1 d . . . . .
H21A H 0.7872 -0.1213 -0.0572 0.050 Uiso 1 1 calc R . . . .
H21B H 0.7677 -0.0576 -0.0668 0.050 Uiso 1 1 calc R . . . .
C53 C 0.7956(5) 0.2354(3) 0.4807(2) 0.0503(13) Uani 1 1 d . . . . .
H53A H 0.7534 0.2064 0.4508 0.060 Uiso 1 1 calc R . . . .
H53B H 0.8792 0.2358 0.4758 0.060 Uiso 1 1 calc R . . . .
C11 C 0.0915(5) 0.2582(2) 0.36878(19) 0.0435(11) Uani 1 1 d . . . . .
H11 H 0.1415 0.2935 0.3897 0.052 Uiso 1 1 calc R . . . .
C52 C 0.6049(4) 0.3043(2) 0.49657(17) 0.0413(11) Uani 1 1 d . . . . .
H52A H 0.5900 0.2928 0.5257 0.050 Uiso 1 1 calc R . . . .
H52B H 0.5759 0.3449 0.5010 0.050 Uiso 1 1 calc R . . . .
C86 C 1.3366(5) 0.4397(3) 0.4929(2) 0.0555(14) Uani 1 1 d . . . . .
C68 C 0.0715(5) 0.1181(3) 0.54745(18) 0.0524(14) Uani 1 1 d . . . . .
H68A H 0.0795 0.0850 0.5620 0.063 Uiso 0.784(4) 1 calc R . P A 1
H68B H -0.0075 0.1287 0.5526 0.063 Uiso 0.784(4) 1 calc R . P A 1
H68C H 0.0063 0.0920 0.5565 0.063 Uiso 0.216(4) 1 calc R . P A 2
H68D H 0.0525 0.1615 0.5550 0.063 Uiso 0.216(4) 1 calc R . P A 2
C91 C 1.3530(5) 0.3852(3) 0.4532(2) 0.0532(14) Uani 1 1 d . . . . .
H91 H 1.3585 0.3462 0.4583 0.064 Uiso 1 1 calc R . . . .
C87 C 1.3297(6) 0.4968(3) 0.4847(2) 0.0615(16) Uani 1 1 d . . . . .
H87 H 1.3165 0.5327 0.5106 0.074 Uiso 1 1 calc R . . . .
C85 C 1.3298(7) 0.4398(4) 0.5448(3) 0.0598(18) Uani 0.840(5) 1 d . U P B 1
H85A H 1.2685 0.4644 0.5598 0.072 Uiso 0.840(5) 1 calc R . P B 1
H85B H 1.4039 0.4623 0.5625 0.072 Uiso 0.840(5) 1 calc R . P B 1
C142 C 0.6120(5) 0.1313(3) 0.1771(2) 0.0511(13) Uani 1 1 d . . . . .
H142 H 0.5840 0.0930 0.1521 0.061 Uiso 1 1 calc R . . . .
C39 C 0.6356(5) 0.5339(3) 0.98258(19) 0.0570(15) Uani 1 1 d . . . . .
H39 H 0.6605 0.5169 1.0058 0.068 Uiso 1 1 calc R . . . .
C36 C -0.1972(6) -0.3051(3) 0.0613(2) 0.0650(17) Uani 1 1 d . . . . .
H36C H -0.1950 -0.3470 0.0649 0.078 Uiso 0.5 1 calc R . P C 2
H36D H -0.1759 -0.3079 0.0284 0.078 Uiso 0.5 1 calc R . P C 2
H36A H -0.1571 -0.3292 0.0335 0.078 Uiso 0.5 1 calc R . P C 1
H36B H -0.2528 -0.2834 0.0495 0.078 Uiso 0.5 1 calc R . P C 1
C135 C 0.8825(5) 0.3874(3) 0.3360(2) 0.0545(14) Uani 1 1 d . . . . .
H135 H 0.9619 0.4049 0.3425 0.065 Uiso 1 1 calc R . . . .
C69 C 0.3143(5) 0.1580(3) 0.5704(2) 0.0637(17) Uani 1 1 d . . . . .
H69A H 0.3087 0.1175 0.5770 0.076 Uiso 0.784(4) 1 calc R . P A 1
H69B H 0.3376 0.1509 0.5372 0.076 Uiso 0.784(4) 1 calc R . P A 1
H69C H 0.2823 0.1787 0.5493 0.076 Uiso 0.216(4) 1 calc R . P A 2
H69D H 0.3586 0.1262 0.5500 0.076 Uiso 0.216(4) 1 calc R . P A 2
O28 O 0.4387(8) 0.0125(5) 0.5492(3) 0.069(2) Uani 0.604(10) 1 d . U P E 2
H28A H 0.5229 0.0287 0.5720 0.103 Uiso 1 1 d G . . E 2
H28B H 0.4596 0.0365 0.5339 0.103 Uiso 1 1 d G . . E 2
C37 C 0.5759(6) 0.6250(4) 1.0506(2) 0.076(2) Uani 1 1 d . . . . .
H37C H 0.6065 0.6014 1.0698 0.091 Uiso 0.5 1 calc R . P F 2
H37D H 0.4934 0.6268 1.0570 0.091 Uiso 0.5 1 calc R . P F 2
H37A H 0.5156 0.5992 1.0625 0.091 Uiso 0.5 1 calc R . P G 1
H37B H 0.5507 0.6664 1.0549 0.091 Uiso 0.5 1 calc R . P G 1
C134 C 0.7983(6) 0.4177(3) 0.3631(3) 0.0683(18) Uani 1 1 d . . . . .
H134 H 0.8203 0.4557 0.3892 0.082 Uiso 1 1 calc R . . . .
C84 C 1.1448(7) 0.3389(4) 0.5309(3) 0.0629(18) Uani 0.840(5) 1 d D U P B 1
H84A H 1.1317 0.3538 0.5036 0.076 Uiso 0.840(5) 1 calc R . P B 1
H84B H 1.1255 0.2920 0.5194 0.076 Uiso 0.840(5) 1 calc R . P B 1
S05Q S 0.2121(6) 0.1214(3) 0.5859(2) 0.051(2) Uani 0.216(4) 1 d . . P A 2
C84A C 1.079(2) 0.3256(15) 0.5174(6) 0.075(5) Uani 0.160(5) 1 d D U P B 2
H84C H 1.0637 0.3471 0.4943 0.090 Uiso 0.160(5) 1 calc R . P B 2
H84D H 1.0319 0.2829 0.5080 0.090 Uiso 0.160(5) 1 calc R . P B 2
S5A S 1.2349(12) 0.3229(7) 0.5259(5) 0.074(3) Uani 0.160(5) 1 d D U P B 2
C85A C 1.327(4) 0.401(2) 0.5347(17) 0.066(4) Uani 0.160(5) 1 d . U P B 2
H85C H 1.3032 0.4306 0.5644 0.080 Uiso 0.160(5) 1 calc R . P B 2
H85D H 1.4068 0.3949 0.5417 0.080 Uiso 0.160(5) 1 calc R . P B 2
O26A O 0.970(3) 0.4916(19) 0.0430(5) 0.089(13) Uani 0.37(4) 1 d . . P D 2
O28A O 0.4873(13) -0.0202(7) 0.5428(5) 0.069(2) Uani 0.396(10) 1 d . U P E 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -9.1472 9.1891 '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
O21 Tb4 O20 53.74(9) 2_767 2_767 ?
O21 Tb4 N6 74.55(10) 2_767 . ?
O21 Tb4 N5 104.62(10) 2_767 . ?
O21 Tb4 C108 26.77(10) 2_767 2_767 ?
O20 Tb4 N6 97.73(10) 2_767 . ?
O20 Tb4 N5 72.62(10) 2_767 . ?
O20 Tb4 C108 27.23(10) 2_767 2_767 ?
O19 Tb4 O21 133.11(10) . 2_767 ?
O19 Tb4 O20 84.02(10) . 2_767 ?
O19 Tb4 O17 130.57(10) . . ?
O19 Tb4 N6 137.67(10) . . ?
O19 Tb4 N5 76.64(10) . . ?
O19 Tb4 C108 108.07(11) . 2_767 ?
O14 Tb4 O21 77.75(10) . 2_767 ?
O14 Tb4 O20 78.81(10) . 2_767 ?
O14 Tb4 O19 74.51(10) . . ?
O14 Tb4 O17 78.93(10) . . ?
O14 Tb4 N6 147.55(10) . . ?
O14 Tb4 N5 141.04(10) . . ?
O14 Tb4 C108 74.08(11) . 2_767 ?
O17 Tb4 O21 78.33(10) . 2_767 ?
O17 Tb4 O20 130.30(10) . 2_767 ?
O17 Tb4 N6 79.22(10) . . ?
O17 Tb4 N5 140.02(10) . . ?
O17 Tb4 C108 103.51(11) . 2_767 ?
O23 Tb4 O21 146.58(10) . 2_767 ?
O23 Tb4 O20 151.58(10) . 2_767 ?
O23 Tb4 O19 80.31(11) . . ?
O23 Tb4 O14 118.90(10) . . ?
O23 Tb4 O17 77.21(10) . . ?
O23 Tb4 N6 78.78(11) . . ?
O23 Tb4 N5 80.73(10) . . ?
O23 Tb4 C108 166.55(11) . 2_767 ?
N6 Tb4 N5 63.95(10) . . ?
N6 Tb4 C108 88.12(11) . 2_767 ?
N5 Tb4 C108 90.84(11) . 2_767 ?
O8 Tb2 O12 78.66(9) . 2_656 ?
O8 Tb2 O5 77.58(10) . . ?
O8 Tb2 O13 78.43(9) . 2_656 ?
O8 Tb2 N8 146.89(10) . . ?
O8 Tb2 N7 141.86(10) . . ?
O8 Tb2 C60 75.11(10) . 2_656 ?
O12 Tb2 N8 100.63(10) 2_656 . ?
O12 Tb2 N7 71.13(10) 2_656 . ?
O12 Tb2 C60 26.81(10) 2_656 2_656 ?
O5 Tb2 O12 132.83(9) . 2_656 ?
O5 Tb2 O13 82.32(10) . 2_656 ?
O5 Tb2 N8 79.36(10) . . ?
O5 Tb2 N7 140.48(10) . . ?
O5 Tb2 C60 107.03(11) . 2_656 ?
O10 Tb2 O8 75.70(10) . . ?
O10 Tb2 O12 82.12(10) . 2_656 ?
O10 Tb2 O5 129.21(10) . . ?
O10 Tb2 O13 131.85(10) . 2_656 ?
O10 Tb2 O2 80.58(10) . . ?
O10 Tb2 N8 137.33(10) . . ?
O10 Tb2 N7 77.55(10) . . ?
O10 Tb2 C60 106.66(11) . 2_656 ?
O13 Tb2 O12 53.21(9) 2_656 2_656 ?
O13 Tb2 N8 75.22(10) 2_656 . ?
O13 Tb2 N7 100.46(10) 2_656 . ?
O13 Tb2 C60 26.55(10) 2_656 2_656 ?
O2 Tb2 O8 120.25(10) . . ?
O2 Tb2 O12 149.73(9) . 2_656 ?
O2 Tb2 O5 76.84(10) . . ?
O2 Tb2 O13 147.35(10) . 2_656 ?
O2 Tb2 N8 76.42(10) . . ?
O2 Tb2 N7 80.97(10) . . ?
O2 Tb2 C60 164.56(11) . 2_656 ?
N8 Tb2 N7 63.76(10) . . ?
N8 Tb2 C60 89.46(11) . 2_656 ?
N7 Tb2 C60 87.22(11) . 2_656 ?
O9 Tb1 O7 75.33(10) . . ?
O9 Tb1 O6 117.40(10) . . ?
O9 Tb1 O1 78.98(10) . . ?
O9 Tb1 O4 144.44(10) . 1_455 ?
O9 Tb1 O11 77.34(10) . . ?
O9 Tb1 N2 76.63(11) . . ?
O9 Tb1 N1 135.81(11) . . ?
O7 Tb1 O11 135.21(10) . . ?
O7 Tb1 N2 67.43(10) . . ?
O7 Tb1 N1 73.59(11) . . ?
O6 Tb1 O7 77.27(10) . . ?
O6 Tb1 O1 75.00(10) . . ?
O6 Tb1 O4 81.02(10) . 1_455 ?
O6 Tb1 O11 147.44(10) . . ?
O6 Tb1 N2 137.29(11) . . ?
O6 Tb1 N1 85.16(11) . . ?
O1 Tb1 O7 127.20(10) . . ?
O1 Tb1 O4 77.12(10) . 1_455 ?
O1 Tb1 O11 80.28(10) . . ?
O1 Tb1 N2 146.44(11) . . ?
O1 Tb1 N1 145.21(11) . . ?
O4 Tb1 O7 140.21(10) 1_455 . ?
O4 Tb1 O11 72.98(10) 1_455 . ?
O4 Tb1 N2 111.45(11) 1_455 . ?
O4 Tb1 N1 71.69(11) 1_455 . ?
O11 Tb1 N2 72.17(11) . . ?
O11 Tb1 N1 104.36(11) . . ?
N1 Tb1 N2 62.80(12) . . ?
O15 Tb3 O22 132.14(11) . . ?
O15 Tb3 O24 145.56(10) . 2_766 ?
O15 Tb3 O25 141.74(10) . 2_766 ?
O15 Tb3 N4 70.55(10) . . ?
O15 Tb3 N3 77.37(11) . . ?
O15 Tb3 C92 157.52(12) . 2_766 ?
O22 Tb3 O24 77.74(11) . 2_766 ?
O22 Tb3 O25 70.82(11) . 2_766 ?
O22 Tb3 N4 138.17(11) . . ?
O22 Tb3 N3 143.41(12) . . ?
O22 Tb3 C92 69.41(12) . 2_766 ?
O16 Tb3 O15 79.63(11) . . ?
O16 Tb3 O22 78.81(11) . . ?
O16 Tb3 O18 119.45(11) . . ?
O16 Tb3 O24 129.49(11) . 2_766 ?
O16 Tb3 O25 76.07(11) . 2_766 ?
O16 Tb3 N4 142.73(11) . . ?
O16 Tb3 N3 88.37(11) . . ?
O16 Tb3 C92 102.14(12) . 2_766 ?
O18 Tb3 O15 77.65(10) . . ?
O18 Tb3 O22 76.76(11) . . ?
O18 Tb3 O24 97.55(10) . 2_766 ?
O18 Tb3 O25 140.37(10) . 2_766 ?
O18 Tb3 N4 75.90(11) . . ?
O18 Tb3 N3 137.92(11) . . ?
O18 Tb3 C92 118.87(12) . 2_766 ?
O24 Tb3 O25 54.09(10) 2_766 2_766 ?
O24 Tb3 N4 75.19(10) 2_766 . ?
O24 Tb3 N3 84.77(11) 2_766 . ?
O24 Tb3 C92 27.41(11) 2_766 2_766 ?
O25 Tb3 N4 115.08(11) 2_766 . ?
O25 Tb3 N3 72.87(11) 2_766 . ?
O25 Tb3 C92 26.97(11) 2_766 2_766 ?
N4 Tb3 C92 97.50(12) . 2_766 ?
N3 Tb3 N4 64.05(11) . . ?
N3 Tb3 C92 80.27(12) . 2_766 ?
C101 S4 C100 100.9(2) . . ?
C20 S1 C21 101.5(2) . . ?
C53 S007 C52 101.0(2) . . ?
C68 S3A C69 103.0(3) . . ?
C85 S5 C84 100.3(4) . . ?
C108 O21 Tb4 92.6(2) . 2_767 ?
C45 O9 Tb1 132.7(3) . . ?
C61 O8 Tb2 126.1(2) . . ?
C108 O20 Tb4 91.4(2) . 2_767 ?
C60 O12 Tb2 91.0(2) . 2_656 ?
C93 O19 Tb4 148.3(3) . . ?
C29 O5 Tb2 126.1(3) . . ?
C36 S2A C37 99.6(3) . 1_444 ?
C44 O14 Tb4 127.1(3) . . ?
C36 S2 C37 95.5(3) . 1_444 ?
C61 O7 Tb1 142.1(3) . . ?
C29 O6 Tb1 163.6(3) . . ?
C76 O17 Tb4 125.4(3) . . ?
C45 O10 Tb2 150.7(3) . . ?
C44 O15 Tb3 140.1(3) . . ?
C60 O13 Tb2 95.1(2) . 2_656 ?
C77 O22 Tb3 125.4(3) . . ?
C76 O16 Tb3 164.5(3) . . ?
C93 O18 Tb3 132.1(3) . . ?
H27A O27 H27B 117.8 . . ?
C13 O1 Tb1 130.6(3) . . ?
C28 O4 Tb1 135.0(3) . 1_655 ?
C13 O2 Tb2 150.6(3) . . ?
C92 O24 Tb3 92.6(3) . 2_766 ?
C120 N8 Tb2 120.2(2) . . ?
C119 N8 Tb2 122.1(3) . . ?
C119 N8 C120 117.6(3) . . ?
Tb1 O11 H11A 109.5 . . ?
Tb1 O11 H11B 95.6 . . ?
H11A O11 H11B 127.6 . . ?
C92 O25 Tb3 90.6(3) . 2_766 ?
C77 O23 Tb4 157.3(3) . . ?
C156 N6 Tb4 120.3(3) . . ?
C155 N6 Tb4 121.6(3) . . ?
C155 N6 C156 117.7(3) . . ?
C109 N7 Tb2 122.6(3) . . ?
C109 N7 C113 118.2(3) . . ?
C113 N7 Tb2 119.1(2) . . ?
C132 N4 Tb3 118.2(3) . . ?
C131 N4 Tb3 124.5(3) . . ?
C131 N4 C132 116.8(4) . . ?
C149 N5 Tb4 118.9(2) . . ?
C145 N5 Tb4 123.7(3) . . ?
C145 N5 C149 117.3(3) . . ?
C6 N2 Tb1 118.8(3) . . ?
C12 N2 Tb1 123.3(3) . . ?
C12 N2 C6 117.5(4) . . ?
C125 N3 Tb3 121.5(3) . . ?
C121 N3 Tb3 120.3(3) . . ?
C121 N3 C125 118.0(4) . . ?
C31 C30 C29 120.1(4) . . ?
C35 C30 C31 119.2(4) . . ?
C35 C30 C29 120.7(4) . . ?
O21 C108 Tb4 60.6(2) . 2_767 ?
O21 C108 O20 121.0(4) . . ?
O21 C108 C105 119.6(3) . . ?
O20 C108 Tb4 61.4(2) . 2_767 ?
O20 C108 C105 119.4(3) . . ?
C105 C108 Tb4 169.6(3) . 2_767 ?
C143 N9 C144 117.1(5) . . ?
C72 C73 C76 119.8(4) . . ?
C72 C73 C74 119.2(4) . . ?
C74 C73 C76 120.9(4) . . ?
C58 C57 C60 120.5(4) . . ?
C58 C57 C56 118.8(4) . . ?
C56 C57 C60 120.7(4) . . ?
C104 C105 C108 120.4(4) . . ?
C106 C105 C108 120.5(4) . . ?
C106 C105 C104 119.1(4) . . ?
C5 N1 Tb1 122.1(3) . . ?
C1 N1 Tb1 120.3(3) . . ?
C1 N1 C5 117.5(4) . . ?
O12 C60 Tb2 62.2(2) . 2_656 ?
O12 C60 C57 120.1(4) . . ?
O13 C60 Tb2 58.4(2) . 2_656 ?
O13 C60 O12 120.1(4) . . ?
O13 C60 C57 119.8(4) . . ?
C57 C60 Tb2 171.5(3) . 2_656 ?
C63 C62 C61 119.7(4) . . ?
C63 C62 C67 118.3(4) . . ?
C67 C62 C61 121.9(4) . . ?
C57 C58 H58 119.7 . . ?
C59 C58 C57 120.6(4) . . ?
C59 C58 H58 119.7 . . ?
C105 C104 H104 119.8 . . ?
C103 C104 C105 120.3(4) . . ?
C103 C104 H104 119.8 . . ?
C46 C51 H51 120.4 . . ?
C50 C51 H51 120.4 . . ?
C50 C51 C46 119.2(4) . . ?
C133 N10 C137 116.6(5) . . ?
N6 C156 C149 117.6(4) . . ?
N6 C156 C152 122.9(4) . . ?
C152 C156 C149 119.5(4) . . ?
N8 C120 C116 122.7(4) . . ?
N8 C120 C113 117.6(4) . . ?
C116 C120 C113 119.6(4) . . ?
C30 C31 H31 119.6 . . ?
C32 C31 C30 120.8(4) . . ?
C32 C31 H31 119.6 . . ?
N7 C109 H109 118.4 . . ?
N7 C109 C110 123.2(4) . . ?
C110 C109 H109 118.4 . . ?
C94 C95 H95 119.6 . . ?
C96 C95 H95 119.6 . . ?
C96 C95 C94 120.8(4) . . ?
C51 C46 C45 120.0(4) . . ?
C47 C46 C51 120.0(4) . . ?
C47 C46 C45 120.0(4) . . ?
C95 C94 C93 120.6(4) . . ?
C99 C94 C95 119.2(4) . . ?
C99 C94 C93 120.2(4) . . ?
O1 C13 O2 125.4(4) . . ?
O1 C13 C14 117.2(4) . . ?
O2 C13 C14 117.4(4) . . ?
C105 C106 H106 119.9 . . ?
C105 C106 C107 120.3(4) . . ?
C107 C106 H106 119.9 . . ?
C15 C14 C13 121.2(4) . . ?
C19 C14 C13 120.6(4) . . ?
C19 C14 C15 118.2(4) . . ?
C57 C56 H56 119.8 . . ?
C55 C56 C57 120.3(4) . . ?
C55 C56 H56 119.8 . . ?
C120 C116 C117 117.4(4) . . ?
C120 C116 C115 119.8(4) . . ?
C117 C116 C115 122.7(4) . . ?
C40 C41 C44 119.9(4) . . ?
C40 C41 C42 119.3(4) . . ?
C42 C41 C44 120.8(4) . . ?
N4 C132 C125 117.2(4) . . ?
N4 C132 C128 123.1(4) . . ?
C128 C132 C125 119.6(4) . . ?
C113 C112 C114 120.0(4) . . ?
C111 C112 C113 117.4(4) . . ?
C111 C112 C114 122.6(4) . . ?
N8 C119 H119 118.4 . . ?
N8 C119 C118 123.3(4) . . ?
C118 C119 H119 118.4 . . ?
C73 C72 H72 119.3 . . ?
C73 C72 C71 121.3(4) . . ?
C71 C72 H72 119.3 . . ?
C62 C63 H63 119.3 . . ?
C64 C63 C62 121.5(4) . . ?
C64 C63 H63 119.3 . . ?
O9 C45 O10 125.2(4) . . ?
O9 C45 C46 119.1(3) . . ?
O10 C45 C46 115.7(3) . . ?
N7 C113 C120 118.4(4) . . ?
N7 C113 C112 122.6(4) . . ?
C112 C113 C120 119.0(4) . . ?
O22 C77 O23 124.9(4) . . ?
O22 C77 C78 117.3(4) . . ?
O23 C77 C78 117.8(4) . . ?
C95 C96 H96 120.0 . . ?
C95 C96 C97 120.1(4) . . ?
C97 C96 H96 120.0 . . ?
C119 C118 H118 120.4 . . ?
C117 C118 C119 119.3(4) . . ?
C117 C118 H118 120.4 . . ?
C14 C15 H15 119.7 . . ?
C16 C15 C14 120.6(4) . . ?
C16 C15 H15 119.7 . . ?
C99 C98 H98 119.7 . . ?
C97 C98 H98 119.7 . . ?
C97 C98 C99 120.5(4) . . ?
O5 C29 O6 125.3(4) . . ?
O5 C29 C30 116.9(4) . . ?
O6 C29 C30 117.9(4) . . ?
C51 C50 H50 119.4 . . ?
C49 C50 C51 121.1(4) . . ?
C49 C50 H50 119.4 . . ?
C107 C102 C101 118.6(4) . . ?
C107 C102 C103 119.1(4) . . ?
C103 C102 C101 122.3(4) . . ?
N5 C149 C156 118.2(3) . . ?
N5 C149 C148 123.0(4) . . ?
C148 C149 C156 118.8(4) . . ?
O24 C92 Tb3 60.0(2) . 2_766 ?
O24 C92 C89 120.8(4) . . ?
O25 C92 Tb3 62.4(2) . 2_766 ?
O25 C92 O24 121.4(4) . . ?
O25 C92 C89 117.8(4) . . ?
C89 C92 Tb3 168.6(3) . 2_766 ?
O17 C76 O16 124.0(4) . . ?
O17 C76 C73 117.6(4) . . ?
O16 C76 C73 118.4(4) . . ?
O8 C61 O7 124.3(4) . . ?
O8 C61 C62 118.4(4) . . ?
O7 C61 C62 117.3(4) . . ?
N5 C145 H145 118.1 . . ?
N5 C145 C146 123.7(4) . . ?
C146 C145 H145 118.1 . . ?
C22 C27 H27 119.2 . . ?
C22 C27 C26 121.6(4) . . ?
C26 C27 H27 119.2 . . ?
C15 C16 H16 119.4 . . ?
C15 C16 C17 121.3(4) . . ?
C17 C16 H16 119.4 . . ?
C155 C154 H154 120.4 . . ?
C153 C154 H154 120.4 . . ?
C153 C154 C155 119.3(4) . . ?
C149 C148 C150 120.0(4) . . ?
C147 C148 C149 117.2(4) . . ?
C147 C148 C150 122.8(4) . . ?
S4 C101 H10A 108.3 . . ?
S4 C101 H10B 108.3 . . ?
C102 C101 S4 116.1(3) . . ?
C102 C101 H10A 108.3 . . ?
C102 C101 H10B 108.3 . . ?
H10A C101 H10B 107.4 . . ?
N2 C6 C5 117.7(4) . . ?
N2 C6 C7 122.5(4) . . ?
C7 C6 C5 119.8(4) . . ?
O14 C44 O15 124.4(4) . . ?
O14 C44 C41 118.4(4) . . ?
O15 C44 C41 117.2(4) . . ?
C16 C17 C20 118.2(4) . . ?
C18 C17 C16 118.5(4) . . ?
C18 C17 C20 123.2(4) . . ?
C79 C78 C77 119.4(4) . . ?
C83 C78 C77 121.5(4) . . ?
C83 C78 C79 119.1(4) . . ?
N6 C155 C154 123.3(4) . . ?
N6 C155 H155 118.4 . . ?
C154 C155 H155 118.4 . . ?
C94 C99 C98 119.8(4) . . ?
C94 C99 H99 120.1 . . ?
C98 C99 H99 120.1 . . ?
N1 C5 C6 117.8(4) . . ?
N1 C5 C4 122.9(4) . . ?
C4 C5 C6 119.3(4) . . ?
N3 C125 C132 117.9(4) . . ?
N3 C125 C124 123.0(4) . . ?
C124 C125 C132 119.1(4) . . ?
C106 C107 H107 119.6 . . ?
C102 C107 C106 120.8(4) . . ?
C102 C107 H107 119.6 . . ?
C30 C35 H35 120.0 . . ?
C30 C35 C34 120.0(5) . . ?
C34 C35 H35 120.0 . . ?
C96 C97 C98 119.4(4) . . ?
C96 C97 C100 120.6(4) . . ?
C98 C97 C100 120.0(4) . . ?
C112 C111 H111 120.4 . . ?
C110 C111 C112 119.3(4) . . ?
C110 C111 H111 120.4 . . ?
C27 C22 C23 118.6(4) . . ?
C27 C22 C21 120.3(4) . . ?
C23 C22 C21 121.1(4) . . ?
C88 C89 C92 119.5(4) . . ?
C90 C89 C92 121.2(4) . . ?
C90 C89 C88 119.3(5) . . ?
C58 C59 H59 119.4 . . ?
C58 C59 C54 121.2(4) . . ?
C54 C59 H59 119.4 . . ?
C116 C117 H117 120.2 . . ?
C118 C117 C116 119.6(4) . . ?
C118 C117 H117 120.2 . . ?
O4 C28 C25 116.8(4) . . ?
O3 C28 O4 125.6(4) . . ?
O3 C28 C25 117.5(4) . . ?
C109 C110 H110 120.4 . . ?
C111 C110 C109 119.2(4) . . ?
C111 C110 H110 120.4 . . ?
C145 C146 H146 120.2 . . ?
C147 C146 C145 119.7(4) . . ?
C147 C146 H146 120.2 . . ?
C62 C67 H67 120.1 . . ?
C66 C67 C62 119.8(5) . . ?
C66 C67 H67 120.1 . . ?
C132 C128 C127 119.3(5) . . ?
C129 C128 C132 118.0(4) . . ?
C129 C128 C127 122.7(4) . . ?
C156 C152 C153 117.6(4) . . ?
C156 C152 C151 120.2(4) . . ?
C153 C152 C151 122.2(4) . . ?
C50 C49 C48 119.3(4) . . ?
C50 C49 C52 120.9(4) . . ?
C48 C49 C52 119.8(4) . . ?
C27 C26 H26 120.0 . . ?
C25 C26 C27 119.9(4) . . ?
C25 C26 H26 120.0 . . ?
C104 C103 C102 120.4(4) . . ?
C104 C103 H103 119.8 . . ?
C102 C103 H103 119.8 . . ?
C26 C25 C28 119.9(4) . . ?
C24 C25 C28 121.5(4) . . ?
C24 C25 C26 118.6(4) . . ?
C148 C147 H147 120.5 . . ?
C146 C147 C148 119.1(4) . . ?
C146 C147 H147 120.5 . . ?
N3 C121 H121 118.7 . . ?
N3 C121 C122 122.6(5) . . ?
C122 C121 H121 118.7 . . ?
N4 C131 H131 118.1 . . ?
N4 C131 C130 123.9(4) . . ?
C130 C131 H131 118.1 . . ?
C154 C153 C152 119.2(4) . . ?
C154 C153 H153 120.4 . . ?
C152 C153 H153 120.4 . . ?
C66 C65 C68 121.3(5) . . ?
C64 C65 C66 118.7(4) . . ?
C64 C65 C68 120.0(5) . . ?
C25 C24 H24 119.5 . . ?
C25 C24 C23 121.0(4) . . ?
C23 C24 H24 119.5 . . ?
C46 C47 H47 120.0 . . ?
C46 C47 C48 120.1(4) . . ?
C48 C47 H47 120.0 . . ?
C49 C48 H48 119.9 . . ?
C47 C48 C49 120.3(4) . . ?
C47 C48 H48 119.9 . . ?
C6 C7 C8 118.9(5) . . ?
C10 C7 C6 118.5(4) . . ?
C10 C7 C8 122.6(5) . . ?
C128 C129 H129 120.6 . . ?
C130 C129 C128 118.9(4) . . ?
C130 C129 H129 120.6 . . ?
C38 C43 H43 119.1 . . ?
C42 C43 H43 119.1 . . ?
C42 C43 C38 121.9(5) . . ?
C78 C79 H79 119.5 . . ?
C80 C79 C78 120.9(5) . . ?
C80 C79 H79 119.5 . . ?
C41 C40 H40 119.5 . . ?
C41 C40 C39 121.0(5) . . ?
C39 C40 H40 119.5 . . ?
C17 C18 H18 119.9 . . ?
C17 C18 C19 120.2(4) . . ?
C19 C18 H18 119.9 . . ?
C14 C19 C18 121.2(4) . . ?
C14 C19 H19 119.4 . . ?
C18 C19 H19 119.4 . . ?
C56 C55 H55 119.3 . . ?
C56 C55 C54 121.3(4) . . ?
C54 C55 H55 119.3 . . ?
C67 C66 C65 121.6(5) . . ?
C67 C66 H66 119.2 . . ?
C65 C66 H66 119.2 . . ?
C152 C151 H151 119.6 . . ?
C150 C151 C152 120.7(4) . . ?
C150 C151 H151 119.6 . . ?
C148 C150 H150 119.7 . . ?
C151 C150 C148 120.6(4) . . ?
C151 C150 H150 119.7 . . ?
C72 C71 H71 120.0 . . ?
C70 C71 C72 119.9(4) . . ?
C70 C71 H71 120.0 . . ?
H26A O26 H26B 109.5 . . ?
C59 C54 C55 117.7(4) . . ?
C59 C54 C53 122.8(4) . . ?
C55 C54 C53 119.5(4) . . ?
C140 C139 H139 119.6 . . ?
C138 C139 H139 119.6 . . ?
C138 C139 C140 120.9(5) . . ?
C78 C83 H83 120.2 . . ?
C78 C83 C82 119.7(5) . . ?
C82 C83 H83 120.2 . . ?
S4 C100 H10C 109.1 . . ?
S4 C100 H10D 109.1 . . ?
C97 C100 S4 112.4(3) . . ?
C97 C100 H10C 109.1 . . ?
C97 C100 H10D 109.1 . . ?
H10C C100 H10D 107.8 . . ?
C7 C10 H10 120.5 . . ?
C11 C10 C7 119.1(4) . . ?
C11 C10 H10 120.5 . . ?
C22 C23 H23 119.9 . . ?
C24 C23 C22 120.2(4) . . ?
C24 C23 H23 119.9 . . ?
C131 C130 H130 120.3 . . ?
C129 C130 C131 119.4(4) . . ?
C129 C130 H130 120.3 . . ?
C128 C127 H127 119.4 . . ?
C126 C127 C128 121.2(5) . . ?
C126 C127 H127 119.4 . . ?
N9 C144 C140 123.0(4) . . ?
N9 C144 C137 118.4(4) . . ?
C140 C144 C137 118.5(4) . . ?
C32 C33 C34 119.3(4) . . ?
C32 C33 C36 120.5(5) . . ?
C34 C33 C36 120.2(5) . . ?
C43 C38 C37 121.9(6) . . ?
C39 C38 C43 118.3(5) . . ?
C39 C38 C37 119.8(6) . . ?
C7 C8 H8 119.4 . . ?
C9 C8 C7 121.1(5) . . ?
C9 C8 H8 119.4 . . ?
C80 C81 C82 120.5(5) . . ?
C80 C81 C84 117.9(6) . . ?
C80 C81 C84A 123.7(14) . . ?
C82 C81 C84 121.3(5) . . ?
C82 C81 C84A 110.0(12) . . ?
C73 C74 H74 120.5 . . ?
C73 C74 C75 118.9(5) . . ?
C75 C74 H74 120.5 . . ?
C144 C140 C139 120.3(5) . . ?
C141 C140 C139 122.4(5) . . ?
C141 C140 C144 117.4(5) . . ?
C112 C114 H114 119.8 . . ?
C115 C114 C112 120.4(4) . . ?
C115 C114 H114 119.8 . . ?
N10 C137 C144 117.9(4) . . ?
N10 C137 C136 123.2(5) . . ?
C136 C137 C144 118.9(4) . . ?
C5 C4 C9 119.2(5) . . ?
C3 C4 C5 117.4(5) . . ?
C3 C4 C9 123.4(5) . . ?
N1 C1 H1 118.2 . . ?
N1 C1 C2 123.6(5) . . ?
C2 C1 H1 118.2 . . ?
C31 C32 C33 120.0(4) . . ?
C31 C32 H32 120.0 . . ?
C33 C32 H32 120.0 . . ?
C41 C42 H42 120.3 . . ?
C43 C42 C41 119.3(5) . . ?
C43 C42 H42 120.3 . . ?
N2 C12 H12 118.4 . . ?
N2 C12 C11 123.2(4) . . ?
C11 C12 H12 118.4 . . ?
C121 C122 H122 120.1 . . ?
C123 C122 C121 119.8(5) . . ?
C123 C122 H122 120.1 . . ?
C1 C2 H2 120.5 . . ?
C3 C2 C1 119.0(5) . . ?
C3 C2 H2 120.5 . . ?
O19 C93 C94 117.3(4) . . ?
O18 C93 O19 124.9(4) . . ?
O18 C93 C94 117.8(4) . . ?
C89 C88 H88 120.0 . . ?
C87 C88 C89 120.0(5) . . ?
C87 C88 H88 120.0 . . ?
C71 C70 C75 119.1(4) . . ?
C71 C70 C69 120.6(5) . . ?
C75 C70 C69 120.1(5) . . ?
S1 C20 H20A 108.1 . . ?
S1 C20 H20B 108.1 . . ?
C17 C20 S1 116.7(3) . . ?
C17 C20 H20A 108.1 . . ?
C17 C20 H20B 108.1 . . ?
H20A C20 H20B 107.3 . . ?
C140 C141 H141 120.1 . . ?
C142 C141 C140 119.7(5) . . ?
C142 C141 H141 120.1 . . ?
C63 C64 H64 120.0 . . ?
C65 C64 C63 120.1(5) . . ?
C65 C64 H64 120.0 . . ?
C125 C124 C126 119.8(5) . . ?
C123 C124 C125 117.2(5) . . ?
C123 C124 C126 123.1(5) . . ?
C79 C80 C81 119.8(5) . . ?
C79 C80 H80 120.1 . . ?
C81 C80 H80 120.1 . . ?
C122 C123 C124 119.5(5) . . ?
C122 C123 H123 120.3 . . ?
C124 C123 H123 120.3 . . ?
C83 C82 H82 120.1 . . ?
C81 C82 C83 119.8(5) . . ?
C81 C82 H82 120.1 . . ?
C116 C115 H115 119.5 . . ?
C114 C115 C116 120.9(4) . . ?
C114 C115 H115 119.5 . . ?
C89 C90 H90 119.9 . . ?
C89 C90 C91 120.1(5) . . ?
C91 C90 H90 119.9 . . ?
C137 C136 C138 120.5(5) . . ?
C135 C136 C137 117.9(5) . . ?
C135 C136 C138 121.7(5) . . ?
C139 C138 C136 120.9(5) . . ?
C139 C138 H138 119.5 . . ?
C136 C138 H138 119.5 . . ?
C4 C3 H3 120.2 . . ?
C2 C3 C4 119.6(5) . . ?
C2 C3 H3 120.2 . . ?
C35 C34 H34 119.7 . . ?
C33 C34 C35 120.5(5) . . ?
C33 C34 H34 119.7 . . ?
C8 C9 C4 121.5(5) . . ?
C8 C9 H9 119.2 . . ?
C4 C9 H9 119.2 . . ?
C127 C126 C124 121.0(5) . . ?
C127 C126 H126 119.5 . . ?
C124 C126 H126 119.5 . . ?
C74 C75 H75 119.3 . . ?
C70 C75 C74 121.4(5) . . ?
C70 C75 H75 119.3 . . ?
N10 C133 H133 118.2 . . ?
N10 C133 C134 123.6(5) . . ?
C134 C133 H133 118.2 . . ?
N9 C143 H143 118.2 . . ?
N9 C143 C142 123.6(5) . . ?
C142 C143 H143 118.2 . . ?
S1 C21 H21A 108.6 . . ?
S1 C21 H21B 108.6 . . ?
C22 C21 S1 114.5(3) . . ?
C22 C21 H21A 108.6 . . ?
C22 C21 H21B 108.6 . . ?
H21A C21 H21B 107.6 . . ?
S007 C53 H53A 108.2 . . ?
S007 C53 H53B 108.2 . . ?
C54 C53 S007 116.5(4) . . ?
C54 C53 H53A 108.2 . . ?
C54 C53 H53B 108.2 . . ?
H53A C53 H53B 107.3 . . ?
C10 C11 C12 119.3(5) . . ?
C10 C11 H11 120.3 . . ?
C12 C11 H11 120.3 . . ?
S007 C52 H52A 108.9 . . ?
S007 C52 H52B 108.9 . . ?
C49 C52 S007 113.2(3) . . ?
C49 C52 H52A 108.9 . . ?
C49 C52 H52B 108.9 . . ?
H52A C52 H52B 107.7 . . ?
C91 C86 C85 123.8(6) . . ?
C91 C86 C85A 95.4(17) . . ?
C87 C86 C91 118.8(5) . . ?
C87 C86 C85 117.3(6) . . ?
C87 C86 C85A 145.7(17) . . ?
S3A C68 H68A 108.5 . . ?
S3A C68 H68B 108.5 . . ?
C65 C68 S3A 115.0(4) . . ?
C65 C68 H68A 108.5 . . ?
C65 C68 H68B 108.5 . . ?
C65 C68 H68C 109.0 . . ?
C65 C68 H68D 109.0 . . ?
C65 C68 S05Q 112.9(4) . . ?
H68A C68 H68B 107.5 . . ?
H68C C68 H68D 107.8 . . ?
S05Q C68 H68C 109.0 . . ?
S05Q C68 H68D 109.0 . . ?
C90 C91 C86 120.4(5) . . ?
C90 C91 H91 119.8 . . ?
C86 C91 H91 119.8 . . ?
C88 C87 H87 119.4 . . ?
C86 C87 C88 121.3(6) . . ?
C86 C87 H87 119.4 . . ?
S5 C85 H85A 108.4 . . ?
S5 C85 H85B 108.4 . . ?
C86 C85 S5 115.4(6) . . ?
C86 C85 H85A 108.4 . . ?
C86 C85 H85B 108.4 . . ?
H85A C85 H85B 107.5 . . ?
C141 C142 C143 119.1(5) . . ?
C141 C142 H142 120.5 . . ?
C143 C142 H142 120.5 . . ?
C40 C39 C38 120.1(6) . . ?
C40 C39 H39 119.9 . . ?
C38 C39 H39 119.9 . . ?
S2A C36 H36C 109.1 . . ?
S2A C36 H36D 109.1 . . ?
S2 C36 H36A 109.3 . . ?
S2 C36 H36B 109.3 . . ?
C33 C36 S2A 112.3(5) . . ?
C33 C36 S2 111.4(4) . . ?
C33 C36 H36C 109.1 . . ?
C33 C36 H36D 109.1 . . ?
C33 C36 H36A 109.3 . . ?
C33 C36 H36B 109.3 . . ?
H36C C36 H36D 107.9 . . ?
H36A C36 H36B 108.0 . . ?
C136 C135 H135 120.9 . . ?
C134 C135 C136 118.3(5) . . ?
C134 C135 H135 120.9 . . ?
S3A C69 H69A 110.4 . . ?
S3A C69 H69B 110.4 . . ?
C70 C69 S3A 106.6(4) . . ?
C70 C69 H69A 110.4 . . ?
C70 C69 H69B 110.4 . . ?
C70 C69 H69C 106.6 . . ?
C70 C69 H69D 106.6 . . ?
H69A C69 H69B 108.6 . . ?
H69C C69 H69D 106.5 . . ?
S05Q C69 C70 123.0(5) . . ?
S05Q C69 H69C 106.6 . . ?
S05Q C69 H69D 106.6 . . ?
H28A O28 H28B 91.0 . . ?
S2A C37 H37C 109.9 1_666 . ?
S2A C37 H37D 109.9 1_666 . ?
S2 C37 H37A 109.2 1_666 . ?
S2 C37 H37B 109.2 1_666 . ?
C38 C37 S2A 108.8(5) . 1_666 ?
C38 C37 S2 112.0(4) . 1_666 ?
C38 C37 H37C 109.9 . . ?
C38 C37 H37D 109.9 . . ?
C38 C37 H37A 109.2 . . ?
C38 C37 H37B 109.2 . . ?
H37C C37 H37D 108.3 . . ?
H37A C37 H37B 107.9 . . ?
C133 C134 H134 119.8 . . ?
C135 C134 C133 120.4(6) . . ?
C135 C134 H134 119.8 . . ?
S5 C84 H84A 109.0 . . ?
S5 C84 H84B 109.0 . . ?
C81 C84 S5 113.0(5) . . ?
C81 C84 H84A 109.0 . . ?
C81 C84 H84B 109.0 . . ?
H84A C84 H84B 107.8 . . ?
C69 S05Q C68 109.6(5) . . ?
C81 C84A H84C 112.5 . . ?
C81 C84A H84D 112.5 . . ?
C81 C84A S5A 96.4(9) . . ?
H84C C84A H84D 110.0 . . ?
S5A C84A H84C 112.5 . . ?
S5A C84A H84D 112.5 . . ?
C84A S5A C85A 113(2) . . ?
C86 C85A S5A 124(3) . . ?
C86 C85A H85C 106.2 . . ?
C86 C85A H85D 106.2 . . ?
S5A C85A H85C 106.2 . . ?
S5A C85A H85D 106.2 . . ?
H85C C85A H85D 106.4 . . ?
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
Tb4 O21 2.430(3) 2_767 ?
Tb4 O20 2.447(3) 2_767 ?
Tb4 O19 2.323(3) . ?
Tb4 O14 2.321(3) . ?
Tb4 O17 2.341(3) . ?
Tb4 O23 2.299(3) . ?
Tb4 N6 2.543(3) . ?
Tb4 N5 2.579(3) . ?
Tb4 C108 2.787(4) 2_767 ?
Tb2 O8 2.312(3) . ?
Tb2 O12 2.490(3) 2_656 ?
Tb2 O5 2.333(3) . ?
Tb2 O10 2.293(3) . ?
Tb2 O13 2.406(3) 2_656 ?
Tb2 O2 2.308(3) . ?
Tb2 N8 2.555(3) . ?
Tb2 N7 2.581(3) . ?
Tb2 C60 2.815(4) 2_656 ?
Tb1 O9 2.340(3) . ?
Tb1 O7 2.390(3) . ?
Tb1 O6 2.340(3) . ?
Tb1 O1 2.343(3) . ?
Tb1 O4 2.359(3) 1_455 ?
Tb1 O11 2.399(3) . ?
Tb1 N2 2.642(4) . ?
Tb1 N1 2.551(4) . ?
Tb3 O15 2.340(3) . ?
Tb3 O22 2.361(3) . ?
Tb3 O16 2.291(3) . ?
Tb3 O18 2.319(3) . ?
Tb3 O24 2.408(3) 2_766 ?
Tb3 O25 2.461(3) 2_766 ?
Tb3 N4 2.606(4) . ?
Tb3 N3 2.507(4) . ?
Tb3 C92 2.777(5) 2_766 ?
S4 C101 1.813(5) . ?
S4 C100 1.827(5) . ?
S1 C20 1.819(5) . ?
S1 C21 1.823(5) . ?
S007 C53 1.809(6) . ?
S007 C52 1.816(5) . ?
S3A C68 1.767(6) . ?
S3A C69 1.820(7) . ?
S5 C85 1.787(9) . ?
S5 C84 1.829(9) . ?
O21 Tb4 2.431(3) 2_767 ?
O21 C108 1.257(5) . ?
O9 C45 1.253(5) . ?
O8 C61 1.259(5) . ?
O20 Tb4 2.447(3) 2_767 ?
O20 C108 1.276(5) . ?
O12 Tb2 2.490(3) 2_656 ?
O12 C60 1.270(5) . ?
O19 C93 1.266(5) . ?
O5 C29 1.260(5) . ?
S2A C36 1.693(7) . ?
S2A C37 1.958(7) 1_444 ?
O14 C44 1.264(5) . ?
S2 C36 1.830(7) . ?
S2 C37 1.942(7) 1_444 ?
O7 C61 1.266(5) . ?
O6 C29 1.262(5) . ?
O17 C76 1.255(5) . ?
O10 C45 1.270(5) . ?
O15 C44 1.266(5) . ?
O13 Tb2 2.407(3) 2_656 ?
O13 C60 1.263(5) . ?
O22 C77 1.242(5) . ?
O16 C76 1.264(5) . ?
O18 C93 1.255(5) . ?
O27 H27A 0.6625 . ?
O27 H27B 0.8498 . ?
O1 C13 1.255(5) . ?
O4 Tb1 2.359(3) 1_655 ?
O4 C28 1.265(5) . ?
O2 C13 1.263(5) . ?
O24 Tb3 2.408(3) 2_766 ?
O24 C92 1.280(5) . ?
N8 C120 1.366(5) . ?
N8 C119 1.329(5) . ?
O11 H11A 0.8523 . ?
O11 H11B 0.8281 . ?
O25 Tb3 2.461(3) 2_766 ?
O25 C92 1.259(5) . ?
O23 C77 1.251(5) . ?
O3 C28 1.250(5) . ?
N6 C156 1.358(5) . ?
N6 C155 1.333(5) . ?
N7 C109 1.324(5) . ?
N7 C113 1.362(5) . ?
N4 C132 1.365(6) . ?
N4 C131 1.332(5) . ?
N5 C149 1.358(5) . ?
N5 C145 1.330(5) . ?
N2 C6 1.362(6) . ?
N2 C12 1.327(6) . ?
N3 C125 1.365(6) . ?
N3 C121 1.328(6) . ?
C30 C31 1.389(6) . ?
C30 C29 1.512(5) . ?
C30 C35 1.381(6) . ?
C108 Tb4 2.787(4) 2_767 ?
C108 C105 1.498(6) . ?
N9 C144 1.359(6) . ?
N9 C143 1.332(6) . ?
C73 C72 1.388(6) . ?
C73 C76 1.497(5) . ?
C73 C74 1.389(6) . ?
C57 C60 1.496(6) . ?
C57 C58 1.387(6) . ?
C57 C56 1.389(6) . ?
C105 C104 1.402(6) . ?
C105 C106 1.385(6) . ?
N1 C5 1.363(6) . ?
N1 C1 1.323(6) . ?
C60 Tb2 2.815(4) 2_656 ?
C62 C63 1.391(6) . ?
C62 C61 1.495(6) . ?
C62 C67 1.392(6) . ?
C58 H58 0.9300 . ?
C58 C59 1.383(6) . ?
C104 H104 0.9300 . ?
C104 C103 1.378(6) . ?
C51 H51 0.9300 . ?
C51 C46 1.399(6) . ?
C51 C50 1.387(6) . ?
N10 C137 1.362(6) . ?
N10 C133 1.331(7) . ?
C156 C149 1.440(5) . ?
C156 C152 1.407(6) . ?
C120 C116 1.404(6) . ?
C120 C113 1.431(5) . ?
C31 H31 0.9300 . ?
C31 C32 1.383(6) . ?
C109 H109 0.9300 . ?
C109 C110 1.401(6) . ?
C95 H95 0.9300 . ?
C95 C94 1.393(6) . ?
C95 C96 1.383(6) . ?
C46 C45 1.503(5) . ?
C46 C47 1.387(6) . ?
C94 C99 1.391(6) . ?
C94 C93 1.498(5) . ?
C13 C14 1.515(6) . ?
C106 H106 0.9300 . ?
C106 C107 1.387(6) . ?
C14 C15 1.387(6) . ?
C14 C19 1.386(6) . ?
C56 H56 0.9300 . ?
C56 C55 1.385(6) . ?
C116 C117 1.412(6) . ?
C116 C115 1.430(6) . ?
C41 C44 1.495(6) . ?
C41 C40 1.383(7) . ?
C41 C42 1.393(6) . ?
C132 C125 1.448(6) . ?
C132 C128 1.404(6) . ?
C112 C113 1.416(5) . ?
C112 C111 1.409(6) . ?
C112 C114 1.428(6) . ?
C119 H119 0.9300 . ?
C119 C118 1.402(6) . ?
C72 H72 0.9300 . ?
C72 C71 1.389(6) . ?
C63 H63 0.9300 . ?
C63 C64 1.384(6) . ?
C77 C78 1.513(6) . ?
C96 H96 0.9300 . ?
C96 C97 1.390(6) . ?
C118 H118 0.9300 . ?
C118 C117 1.358(6) . ?
C15 H15 0.9300 . ?
C15 C16 1.384(6) . ?
C98 H98 0.9300 . ?
C98 C99 1.394(6) . ?
C98 C97 1.390(6) . ?
C50 H50 0.9300 . ?
C50 C49 1.385(6) . ?
C102 C101 1.520(6) . ?
C102 C107 1.383(6) . ?
C102 C103 1.395(6) . ?
C149 C148 1.419(5) . ?
C92 Tb3 2.777(5) 2_766 ?
C92 C89 1.487(6) . ?
C145 H145 0.9300 . ?
C145 C146 1.390(6) . ?
C27 H27 0.9300 . ?
C27 C22 1.372(6) . ?
C27 C26 1.397(6) . ?
C16 H16 0.9300 . ?
C16 C17 1.390(7) . ?
C154 H154 0.9300 . ?
C154 C155 1.401(6) . ?
C154 C153 1.365(6) . ?
C148 C147 1.413(6) . ?
C148 C150 1.433(6) . ?
C101 H10A 0.9700 . ?
C101 H10B 0.9700 . ?
C6 C5 1.437(7) . ?
C6 C7 1.411(6) . ?
C17 C18 1.381(7) . ?
C17 C20 1.519(6) . ?
C78 C79 1.400(7) . ?
C78 C83 1.389(7) . ?
C155 H155 0.9300 . ?
C99 H99 0.9300 . ?
C5 C4 1.418(6) . ?
C125 C124 1.412(6) . ?
C107 H107 0.9300 . ?
C35 H35 0.9300 . ?
C35 C34 1.392(7) . ?
C97 C100 1.509(6) . ?
C111 H111 0.9300 . ?
C111 C110 1.378(6) . ?
C22 C23 1.400(6) . ?
C22 C21 1.509(6) . ?
C89 C88 1.406(7) . ?
C89 C90 1.379(7) . ?
C59 H59 0.9300 . ?
C59 C54 1.391(6) . ?
C117 H117 0.9300 . ?
C28 C25 1.518(6) . ?
C110 H110 0.9300 . ?
C146 H146 0.9300 . ?
C146 C147 1.367(6) . ?
C67 H67 0.9300 . ?
C67 C66 1.383(7) . ?
C128 C129 1.402(7) . ?
C128 C127 1.439(7) . ?
C152 C153 1.417(6) . ?
C152 C151 1.428(6) . ?
C49 C48 1.391(6) . ?
C49 C52 1.503(6) . ?
C26 H26 0.9300 . ?
C26 C25 1.395(6) . ?
C103 H103 0.9300 . ?
C25 C24 1.391(6) . ?
C147 H147 0.9300 . ?
C121 H121 0.9300 . ?
C121 C122 1.404(7) . ?
C131 H131 0.9300 . ?
C131 C130 1.395(6) . ?
C153 H153 0.9300 . ?
C65 C66 1.387(7) . ?
C65 C64 1.381(7) . ?
C65 C68 1.511(6) . ?
C24 H24 0.9300 . ?
C24 C23 1.392(6) . ?
C47 H47 0.9300 . ?
C47 C48 1.390(6) . ?
C48 H48 0.9300 . ?
C7 C10 1.390(8) . ?
C7 C8 1.441(7) . ?
C129 H129 0.9300 . ?
C129 C130 1.369(7) . ?
C43 H43 0.9300 . ?
C43 C38 1.392(9) . ?
C43 C42 1.376(7) . ?
C79 H79 0.9300 . ?
C79 C80 1.375(7) . ?
C40 H40 0.9300 . ?
C40 C39 1.383(7) . ?
C18 H18 0.9300 . ?
C18 C19 1.401(6) . ?
C19 H19 0.9300 . ?
C55 H55 0.9300 . ?
C55 C54 1.393(7) . ?
C66 H66 0.9300 . ?
C151 H151 0.9300 . ?
C151 C150 1.357(7) . ?
C150 H150 0.9300 . ?
C71 H71 0.9300 . ?
C71 C70 1.377(7) . ?
O26 H26A 0.8503 . ?
O26 H26B 0.8497 . ?
C54 C53 1.515(6) . ?
C139 H139 0.9300 . ?
C139 C140 1.438(7) . ?
C139 C138 1.341(7) . ?
C83 H83 0.9300 . ?
C83 C82 1.402(7) . ?
C100 H10C 0.9700 . ?
C100 H10D 0.9700 . ?
C10 H10 0.9300 . ?
C10 C11 1.367(7) . ?
C23 H23 0.9300 . ?
C130 H130 0.9300 . ?
C127 H127 0.9300 . ?
C127 C126 1.348(8) . ?
C144 C140 1.418(7) . ?
C144 C137 1.456(7) . ?
C33 C32 1.384(7) . ?
C33 C34 1.388(8) . ?
C33 C36 1.514(7) . ?
C38 C39 1.389(8) . ?
C38 C37 1.498(7) . ?
C8 H8 0.9300 . ?
C8 C9 1.343(8) . ?
C81 C80 1.377(8) . ?
C81 C82 1.387(8) . ?
C81 C84 1.524(8) . ?
C81 C84A 1.547(12) . ?
C74 H74 0.9300 . ?
C74 C75 1.403(7) . ?
C140 C141 1.397(7) . ?
C114 H114 0.9300 . ?
C114 C115 1.354(6) . ?
C137 C136 1.412(7) . ?
C4 C3 1.401(8) . ?
C4 C9 1.427(8) . ?
C1 H1 0.9300 . ?
C1 C2 1.408(7) . ?
C32 H32 0.9300 . ?
C42 H42 0.9300 . ?
C12 H12 0.9300 . ?
C12 C11 1.408(6) . ?
C122 H122 0.9300 . ?
C122 C123 1.367(8) . ?
C2 H2 0.9300 . ?
C2 C3 1.367(8) . ?
C88 H88 0.9300 . ?
C88 C87 1.386(8) . ?
C70 C75 1.388(8) . ?
C70 C69 1.509(6) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C141 H141 0.9300 . ?
C141 C142 1.368(8) . ?
C64 H64 0.9300 . ?
C124 C123 1.408(7) . ?
C124 C126 1.427(7) . ?
C80 H80 0.9300 . ?
C123 H123 0.9300 . ?
C82 H82 0.9300 . ?
C115 H115 0.9300 . ?
C90 H90 0.9300 . ?
C90 C91 1.398(7) . ?
C136 C138 1.432(7) . ?
C136 C135 1.402(7) . ?
C138 H138 0.9300 . ?
C3 H3 0.9300 . ?
C34 H34 0.9300 . ?
C9 H9 0.9300 . ?
C126 H126 0.9300 . ?
C75 H75 0.9300 . ?
C133 H133 0.9300 . ?
C133 C134 1.387(8) . ?
C143 H143 0.9300 . ?
C143 C142 1.399(8) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C11 H11 0.9300 . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C86 C91 1.406(8) . ?
C86 C87 1.371(9) . ?
C86 C85 1.507(9) . ?
C86 C85A 1.70(4) . ?
C68 H68A 0.9700 . ?
C68 H68B 0.9700 . ?
C68 H68C 0.9700 . ?
C68 H68D 0.9700 . ?
C68 S05Q 1.934(9) . ?
C91 H91 0.9300 . ?
C87 H87 0.9300 . ?
C85 H85A 0.9700 . ?
C85 H85B 0.9700 . ?
C142 H142 0.9300 . ?
C39 H39 0.9300 . ?
C36 H36C 0.9700 . ?
C36 H36D 0.9700 . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C135 H135 0.9300 . ?
C135 C134 1.363(8) . ?
C69 H69A 0.9700 . ?
C69 H69B 0.9700 . ?
C69 H69C 0.9700 . ?
C69 H69D 0.9700 . ?
C69 S05Q 1.486(9) . ?
O28 H28A 1.1112 . ?
O28 H28B 0.8115 . ?
C37 S2A 1.958(7) 1_666 ?
C37 S2 1.942(7) 1_666 ?
C37 H37C 0.9700 . ?
C37 H37D 0.9700 . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C134 H134 0.9300 . ?
C84 H84A 0.9700 . ?
C84 H84B 0.9700 . ?
C84A H84C 0.9700 . ?
C84A H84D 0.9700 . ?
C84A S5A 1.815(14) . ?
S5A C85A 1.82(5) . ?
C85A H85C 0.9700 . ?
C85A H85D 0.9700 . ?
