#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:43:39 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179860 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/56/7015659.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_7015659
loop_
_publ_author_name
'El Moll, Hani'
'Sémeril, David'
'Matt, Dominique'
'Charbonnière, Loïc'
'Toupet, Loïc'
_publ_section_title
;
 Infinite terbium(III) chains formed from a tetra-phosphorylated
 resorcinarene cavitand.
;
_journal_issue                   17
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4391
_journal_page_last               4393
_journal_paper_doi               10.1039/c0dt01808b
_journal_volume                  40
_journal_year                    2011
_chemical_formula_sum            'C134 H168 F18 N4 O38 P4 S14 Tb2'
_chemical_formula_weight         3675.28
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 122.977(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   39.2090(10)
_cell_length_b                   17.3105(3)
_cell_length_c                   29.2837(8)
_cell_measurement_temperature    100(2)
_cell_volume                     16673.5(10)
_computing_cell_refinement
'CrysAlis RED, Oxford Diffraction Ltd.,Version 1.171.26'
_computing_data_collection
'CrysAlis CCD, Oxford Diffraction Ltd.,Version 1.171.26'
_computing_data_reduction
'CrysAlis RED, Oxford Diffraction Ltd.,Version 1.171.26'
_computing_molecular_graphics    'PLATON_(Spek, 1998)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-97_(Altomare& al., 1998)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 19.64
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD Saphire 3 Xcalibur'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0818
_diffrn_reflns_av_sigmaI/netI    0.1359
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -50
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            60843
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.58
_exptl_absorpt_coefficient_mu    1.146
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.464
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             7520
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_refine_diff_density_max         2.361
_refine_diff_density_min         -1.180
_refine_diff_density_rms         0.144
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.960
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     929
_refine_ls_number_reflns         18182
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.960
_refine_ls_R_factor_all          0.1164
_refine_ls_R_factor_gt           0.0612
_refine_ls_shift/su_max          0.026
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0792P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1523
_refine_ls_wR_factor_ref         0.1648
_reflns_number_gt                9841
_reflns_number_total             18182
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt01808b.txt
_cod_data_source_block           he39c2c
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_cell_volume        16673.5(7)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7015659
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.5000 0.3250(6) 0.7500 0.065(3) Uiso 1 2 d S . .
C70 C 0.5160(5) 0.3948(9) 0.7328(6) 0.042(4) Uiso 0.50 1 d P . .
C71 C 0.5304(4) 0.4576(8) 0.7232(6) 0.039(3) Uiso 0.50 1 d P . .
N2 N 0.5645(4) 0.4424(8) 0.3254(5) 0.049(3) Uiso 0.50 1 d P . .
C72 C 0.5504(7) 0.3796(13) 0.3015(9) 0.080(6) Uiso 0.50 1 d P . .
C73 C 0.5339(7) 0.3242(15) 0.2741(10) 0.097(7) Uiso 0.50 1 d P . .
N3 N 0.7104(3) 0.2036(6) 0.6397(4) 0.027(2) Uiso 0.50 1 d P . .
C74 C 0.6982(4) 0.1651(8) 0.6095(6) 0.035(3) Uiso 0.50 1 d P . .
C75 C 0.6796(7) 0.1058(13) 0.5688(9) 0.092(7) Uiso 0.50 1 d P . .
N4 N 1.0000 0.5057(5) 0.7500 0.044(2) Uiso 1 2 d S . .
C76 C 1.0000 0.4414(7) 0.7500 0.050(3) Uiso 1 2 d S . .
C77 C 1.0000 0.3550(11) 0.7500 0.108(6) Uiso 1 2 d S . .
C61 C 0.5829(3) 0.3315(5) 0.4553(3) 0.049(2) Uani 1 1 d . . .
F1 F 0.54772(15) 0.3077(3) 0.41270(19) 0.0687(14) Uani 1 1 d . . .
F2 F 0.60880(15) 0.3430(3) 0.43912(19) 0.0663(14) Uani 1 1 d . . .
F3 F 0.59879(16) 0.2744(3) 0.49180(18) 0.0628(13) Uani 1 1 d . . .
S5 S 0.57635(5) 0.41990(11) 0.48333(7) 0.0336(4) Uani 1 1 d . . .
O11 O 0.61793(13) 0.4363(3) 0.52796(17) 0.0348(11) Uani 1 1 d . . .
O12 O 0.55956(14) 0.4741(3) 0.43944(17) 0.0407(12) Uani 1 1 d . . .
O13 O 0.54990(14) 0.3970(3) 0.50070(18) 0.0405(12) Uani 1 1 d . . .
C62 C 0.6865(8) 0.3471(8) 0.4037(6) 0.155(9) Uani 1 1 d . . .
F4 F 0.6505(4) 0.3184(5) 0.3692(4) 0.188(6) Uani 1 1 d . . .
F5 F 0.6982(3) 0.3246(5) 0.4530(3) 0.168(4) Uani 1 1 d . . .
F6 F 0.7086(5) 0.3076(5) 0.3903(7) 0.259(8) Uani 1 1 d . . .
S6 S 0.69115(17) 0.44713(19) 0.39634(15) 0.1264(16) Uani 1 1 d . . .
O14 O 0.6633(3) 0.4804(4) 0.4139(3) 0.130(4) Uani 1 1 d . . .
O15 O 0.6736(4) 0.4589(5) 0.3423(4) 0.193(6) Uani 1 1 d . . .
O16 O 0.7317(4) 0.4700(7) 0.4330(5) 0.169(5) Uani 1 1 d . . .
C63 C 0.9014(3) 0.3689(5) 0.7686(4) 0.060(2) Uani 1 1 d . . .
F7 F 0.8863(2) 0.3281(4) 0.7224(3) 0.115(3) Uani 1 1 d . . .
F8 F 0.92485(17) 0.4219(4) 0.7680(3) 0.104(2) Uani 1 1 d . . .
F9 F 0.92437(17) 0.3195(3) 0.8094(2) 0.0863(18) Uani 1 1 d . . .
S7 S 0.86188(7) 0.40831(12) 0.77461(10) 0.0508(6) Uani 1 1 d . . .
O17 O 0.84184(16) 0.4619(3) 0.7302(2) 0.0606(16) Uani 1 1 d . . .
O18 O 0.83999(19) 0.3419(4) 0.7725(3) 0.083(2) Uani 1 1 d . . .
O19 O 0.8852(2) 0.4444(3) 0.8286(2) 0.084(2) Uani 1 1 d . . .
Tb1 Tb 0.647969(9) 0.514147(19) 0.608997(12) 0.02461(10) Uani 1 1 d . . .
P1 P 0.63645(5) 0.36085(10) 0.68780(7) 0.0248(4) Uani 1 1 d . . .
P2 P 0.65536(5) 0.66361(10) 0.52428(6) 0.0224(4) Uani 1 1 d . . .
S1 S 0.70851(7) 0.38106(15) 0.58457(10) 0.0645(7) Uani 1 1 d . . .
S2 S 0.75291(5) 0.51648(11) 0.71155(7) 0.0364(4) Uani 1 1 d . . .
S3 S 0.65068(6) 0.58679(11) 0.72262(7) 0.0387(4) Uani 1 1 d . . .
S4 S 0.54106(5) 0.57684(10) 0.53633(7) 0.0311(4) Uani 1 1 d . . .
C1 C 0.60085(19) 0.3827(4) 0.7080(3) 0.0271(15) Uani 1 1 d . . .
H1A H 0.6153 0.4121 0.7425 0.032 Uiso 1 1 calc R . .
H1B H 0.5788 0.4160 0.6799 0.032 Uiso 1 1 calc R . .
C2 C 0.58223(18) 0.3113(4) 0.7154(2) 0.0238(14) Uani 1 1 d . . .
C3 C 0.60116(17) 0.2734(4) 0.7656(2) 0.0211(13) Uani 1 1 d . . .
C4 C 0.58769(18) 0.2016(3) 0.7720(2) 0.0189(13) Uani 1 1 d . . .
C5 C 0.55398(18) 0.1681(4) 0.7262(2) 0.0212(13) Uani 1 1 d . . .
H5 H 0.5442 0.1196 0.7296 0.025 Uiso 1 1 calc R . .
C6 C 0.53415(18) 0.2048(4) 0.6749(2) 0.0244(14) Uani 1 1 d . . .
C7 C 0.54850(18) 0.2765(4) 0.6709(2) 0.0247(14) Uani 1 1 d . . .
C8 C 0.50736(18) 0.6496(4) 0.4019(3) 0.0304(16) Uani 1 1 d . . .
H8A H 0.5098 0.6320 0.3716 0.036 Uiso 1 1 calc R . .
H8B H 0.5084 0.6033 0.4225 0.036 Uiso 1 1 calc R . .
C9 C 0.55815(17) 0.7344(3) 0.4119(2) 0.0199(13) Uani 1 1 d . . .
C10 C 0.54075(17) 0.8015(3) 0.3818(2) 0.0197(13) Uani 1 1 d . . .
C11 C 0.55808(17) 0.8350(3) 0.3554(2) 0.0176(13) Uani 1 1 d . . .
H11 H 0.5466 0.8809 0.3348 0.021 Uiso 1 1 calc R . .
C12 C 0.59120(17) 0.8029(3) 0.3585(2) 0.0165(12) Uani 1 1 d . . .
C13 C 0.60784(18) 0.7354(4) 0.3884(2) 0.0215(13) Uani 1 1 d . . .
C14 C 0.59301(17) 0.7011(3) 0.4178(2) 0.0190(13) Uani 1 1 d . . .
C15 C 0.61430(17) 0.6343(3) 0.4564(2) 0.0223(14) Uani 1 1 d . . .
H15A H 0.6255 0.5996 0.4408 0.027 Uiso 1 1 calc R . .
H15B H 0.5941 0.6045 0.4595 0.027 Uiso 1 1 calc R . .
C16 C 0.63394(19) 0.6533(4) 0.3489(2) 0.0244(14) Uani 1 1 d . . .
H16A H 0.6537 0.6102 0.3629 0.029 Uiso 1 1 calc R . .
H16B H 0.6064 0.6309 0.3317 0.029 Uiso 1 1 calc R . .
C17 C 0.60868(18) 0.1638(3) 0.8270(2) 0.0196(13) Uani 1 1 d . . .
H17 H 0.6378 0.1805 0.8468 0.024 Uiso 1 1 calc R . .
C18 C 0.60887(18) 0.0752(3) 0.8258(2) 0.0239(14) Uani 1 1 d . B .
H18A H 0.5808 0.0560 0.8102 0.029 Uiso 1 1 calc R . .
H18B H 0.6179 0.0578 0.8019 0.029 Uiso 1 1 calc R . .
C19 C 0.6363(2) 0.0405(4) 0.8816(3) 0.0331(16) Uani 1 1 d . . .
H19A H 0.6284 0.0615 0.9060 0.043 Uiso 1 1 calc R A 1
H19B H 0.6645 0.0573 0.8960 0.043 Uiso 1 1 calc R A 1
C20A C 0.6355(2) -0.0469(5) 0.8836(3) 0.048(2) Uiso 0.504(10) 1 d P B 1
H20A H 0.6070 -0.0637 0.8669 0.063 Uiso 0.504(10) 1 calc PR B 1
H20B H 0.6450 -0.0677 0.8609 0.063 Uiso 0.504(10) 1 calc PR B 1
C21A C 0.6600(5) -0.0807(10) 0.9377(7) 0.059(5) Uiso 0.504(10) 1 d P B 1
H21A H 0.6479 -0.0661 0.9585 0.077 Uiso 0.504(10) 1 calc PR B 1
H21B H 0.6875 -0.0574 0.9564 0.077 Uiso 0.504(10) 1 calc PR B 1
C22A C 0.6646(8) -0.1651(14) 0.9401(10) 0.111(9) Uiso 0.504(10) 1 d P B 1
H22A H 0.6820 -0.1814 0.9782 0.166 Uiso 0.504(10) 1 calc PR B 1
H22B H 0.6770 -0.1807 0.9202 0.166 Uiso 0.504(10) 1 calc PR B 1
H22C H 0.6378 -0.1894 0.9236 0.166 Uiso 0.504(10) 1 calc PR B 1
C20B C 0.6355(2) -0.0469(5) 0.8836(3) 0.048(2) Uiso 0.496(10) 1 d P B 2
H20C H 0.6608 -0.0657 0.9165 0.063 Uiso 0.496(10) 1 calc PR B 2
H20D H 0.6341 -0.0686 0.8513 0.063 Uiso 0.496(10) 1 calc PR B 2
C21B C 0.5992(5) -0.0737(10) 0.8845(7) 0.062(5) Uiso 0.496(10) 1 d P B 2
H21C H 0.5742 -0.0539 0.8516 0.080 Uiso 0.496(10) 1 calc PR B 2
H21D H 0.6008 -0.0507 0.9166 0.080 Uiso 0.496(10) 1 calc PR B 2
C22B C 0.5958(7) -0.1609(12) 0.8866(9) 0.086(7) Uiso 0.496(10) 1 d P B 2
H22D H 0.5714 -0.1738 0.8864 0.129 Uiso 0.496(10) 1 calc PR B 2
H22E H 0.6199 -0.1809 0.9200 0.129 Uiso 0.496(10) 1 calc PR B 2
H22F H 0.5940 -0.1843 0.8549 0.129 Uiso 0.496(10) 1 calc PR B 2
C23 C 0.50211(17) 0.8331(3) 0.3750(2) 0.0216(13) Uani 1 1 d . . .
H23 H 0.5019 0.8146 0.4071 0.026 Uiso 1 1 calc R . .
C24 C 0.49984(19) 0.9211(4) 0.3754(2) 0.0290(15) Uani 1 1 d . . .
H24A H 0.5041 0.9425 0.3475 0.035 Uiso 1 1 calc R . .
H24B H 0.4724 0.9368 0.3658 0.035 Uiso 1 1 calc R . .
C25 C 0.5314(2) 0.9544(5) 0.4304(3) 0.052(2) Uani 1 1 d . . .
H25A H 0.5588 0.9396 0.4396 0.062 Uiso 1 1 calc R . .
H25B H 0.5275 0.9318 0.4584 0.062 Uiso 1 1 calc R . .
C26 C 0.5288(4) 1.0470(7) 0.4321(5) 0.098(4) Uiso 1 1 d . . .
H26A H 0.5537 1.0685 0.4643 0.118 Uiso 1 1 calc R . .
H26B H 0.5249 1.0705 0.3988 0.118 Uiso 1 1 calc R . .
C27 C 0.4909(5) 1.0614(9) 0.4357(6) 0.143(5) Uiso 1 1 d . . .
H27A H 0.4660 1.0463 0.4007 0.171 Uiso 1 1 calc R . .
H27B H 0.4929 1.0283 0.4646 0.171 Uiso 1 1 calc R . .
C28 C 0.4875(6) 1.1381(11) 0.4467(7) 0.192(8) Uiso 1 1 d . . .
H28A H 0.4640 1.1439 0.4500 0.287 Uiso 1 1 calc R . .
H28B H 0.4838 1.1709 0.4170 0.287 Uiso 1 1 calc R . .
H28C H 0.5123 1.1537 0.4809 0.287 Uiso 1 1 calc R . .
C29 C 0.6248(2) 0.2667(4) 0.6601(3) 0.0312(16) Uani 1 1 d . . .
C30 C 0.6355(2) 0.2019(4) 0.6938(3) 0.0380(18) Uani 1 1 d . . .
H30 H 0.6522 0.2083 0.7322 0.046 Uiso 1 1 calc R . .
C31 C 0.6221(2) 0.1291(4) 0.6724(4) 0.046(2) Uani 1 1 d . . .
H31 H 0.6288 0.0856 0.6956 0.055 Uiso 1 1 calc R . .
C32 C 0.5989(3) 0.1205(4) 0.6165(4) 0.052(2) Uani 1 1 d . . .
H32 H 0.5896 0.0704 0.6017 0.063 Uiso 1 1 calc R . .
C33 C 0.5886(2) 0.1828(5) 0.5812(3) 0.050(2) Uani 1 1 d . . .
H33 H 0.5731 0.1755 0.5429 0.060 Uiso 1 1 calc R . .
C34 C 0.6016(2) 0.2561(4) 0.6036(3) 0.0400(18) Uani 1 1 d . . .
H34 H 0.5947 0.2995 0.5803 0.048 Uiso 1 1 calc R . .
C35 C 0.68756(19) 0.3597(4) 0.7462(3) 0.0337(17) Uani 1 1 d . . .
C36 C 0.7167(2) 0.3243(4) 0.7399(3) 0.0440(19) Uani 1 1 d . . .
H36 H 0.7091 0.2987 0.7070 0.053 Uiso 1 1 calc R . .
C37 C 0.7579(2) 0.3270(5) 0.7836(4) 0.059(2) Uani 1 1 d . . .
H37 H 0.7782 0.3034 0.7801 0.071 Uiso 1 1 calc R . .
C38 C 0.7687(2) 0.3639(5) 0.8314(3) 0.055(2) Uani 1 1 d . . .
H38 H 0.7964 0.3646 0.8607 0.066 Uiso 1 1 calc R . .
C39 C 0.7407(2) 0.3988(5) 0.8376(3) 0.046(2) Uani 1 1 d . . .
H39 H 0.7489 0.4246 0.8706 0.055 Uiso 1 1 calc R . .
C40 C 0.6997(2) 0.3971(4) 0.7953(3) 0.0388(18) Uani 1 1 d . . .
H40 H 0.6800 0.4214 0.7999 0.047 Uiso 1 1 calc R . .
C41 C 0.64269(18) 0.7548(4) 0.5400(2) 0.0256(14) Uani 1 1 d . . .
C42 C 0.64473(19) 0.8237(4) 0.5169(2) 0.0307(16) Uani 1 1 d . . .
H42 H 0.6532 0.8227 0.4921 0.037 Uiso 1 1 calc R . .
C43 C 0.6346(2) 0.8931(4) 0.5296(3) 0.0410(18) Uani 1 1 d . . .
H43 H 0.6361 0.9397 0.5136 0.049 Uiso 1 1 calc R . .
C44 C 0.6221(2) 0.8947(5) 0.5655(3) 0.0419(19) Uani 1 1 d . . .
H44 H 0.6149 0.9424 0.5742 0.050 Uiso 1 1 calc R . .
C45 C 0.6201(2) 0.8269(5) 0.5886(3) 0.044(2) Uani 1 1 d . . .
H45 H 0.6118 0.8280 0.6136 0.053 Uiso 1 1 calc R . .
C46 C 0.6300(2) 0.7569(4) 0.5756(3) 0.0346(17) Uani 1 1 d . . .
H46 H 0.6282 0.7104 0.5914 0.041 Uiso 1 1 calc R . .
C47 C 0.70239(18) 0.6752(4) 0.5289(2) 0.0226(14) Uani 1 1 d . . .
C48 C 0.73210(18) 0.7232(4) 0.5699(2) 0.0239(14) Uani 1 1 d . . .
H48 H 0.7255 0.7539 0.5909 0.029 Uiso 1 1 calc R . .
C49 C 0.77053(19) 0.7264(4) 0.5799(2) 0.0277(15) Uani 1 1 d . . .
H49 H 0.7903 0.7599 0.6073 0.033 Uiso 1 1 calc R . .
C50 C 0.7803(2) 0.6813(4) 0.5505(2) 0.0308(16) Uani 1 1 d . . .
H50 H 0.8068 0.6841 0.5570 0.037 Uiso 1 1 calc R . .
C51 C 0.7516(2) 0.6312(4) 0.5108(3) 0.0317(16) Uani 1 1 d . . .
H51 H 0.7589 0.5988 0.4913 0.038 Uiso 1 1 calc R . .
C52 C 0.71306(19) 0.6283(3) 0.4998(2) 0.0239(14) Uani 1 1 d . . .
H52 H 0.6935 0.5945 0.4724 0.029 Uiso 1 1 calc R . .
C53 C 0.7147(5) 0.4330(7) 0.5496(4) 0.168(8) Uani 1 1 d . . .
H53A H 0.6883 0.4525 0.5199 0.251 Uiso 1 1 calc R . .
H53B H 0.7279 0.4045 0.5344 0.251 Uiso 1 1 calc R . .
H53C H 0.7319 0.4765 0.5713 0.251 Uiso 1 1 calc R . .
C54 C 0.7609(3) 0.3534(7) 0.6358(5) 0.100(4) Uani 1 1 d . . .
H54A H 0.7612 0.3191 0.6626 0.150 Uiso 1 1 calc R . .
H54B H 0.7769 0.3998 0.6541 0.150 Uiso 1 1 calc R . .
H54C H 0.7727 0.3265 0.6181 0.150 Uiso 1 1 calc R . .
C55 C 0.7701(2) 0.5868(4) 0.6837(3) 0.045(2) Uani 1 1 d . . .
H55A H 0.7570 0.5775 0.6446 0.067 Uiso 1 1 calc R . .
H55B H 0.7996 0.5829 0.7018 0.067 Uiso 1 1 calc R . .
H55C H 0.7630 0.6386 0.6894 0.067 Uiso 1 1 calc R . .
C56 C 0.7810(2) 0.5474(5) 0.7809(3) 0.050(2) Uani 1 1 d . . .
H56A H 0.7750 0.5134 0.8023 0.075 Uiso 1 1 calc R . .
H56B H 0.7734 0.6006 0.7830 0.075 Uiso 1 1 calc R . .
H56C H 0.8102 0.5453 0.7954 0.075 Uiso 1 1 calc R . .
C57 C 0.6857(3) 0.6632(5) 0.7542(4) 0.065(3) Uani 1 1 d . . .
H57A H 0.7103 0.6517 0.7545 0.098 Uiso 1 1 calc R . .
H57B H 0.6928 0.6694 0.7916 0.098 Uiso 1 1 calc R . .
H57C H 0.6735 0.7112 0.7339 0.098 Uiso 1 1 calc R . .
C58 C 0.6124(3) 0.6277(6) 0.7307(3) 0.066(3) Uani 1 1 d . . .
H58A H 0.5891 0.5926 0.7153 0.099 Uiso 1 1 calc R . .
H58B H 0.6037 0.6775 0.7118 0.099 Uiso 1 1 calc R . .
H58C H 0.6235 0.6355 0.7695 0.099 Uiso 1 1 calc R . .
C59 C 0.5396(2) 0.5233(4) 0.5871(3) 0.0362(17) Uani 1 1 d . . .
H59A H 0.5398 0.4679 0.5803 0.054 Uiso 1 1 calc R . .
H59B H 0.5148 0.5362 0.5859 0.054 Uiso 1 1 calc R . .
H59C H 0.5634 0.5362 0.6231 0.054 Uiso 1 1 calc R . .
C60 C 0.5402(2) 0.6727(4) 0.5571(3) 0.0394(18) Uani 1 1 d . . .
H60A H 0.5408 0.7092 0.5319 0.059 Uiso 1 1 calc R . .
H60B H 0.5640 0.6812 0.5939 0.059 Uiso 1 1 calc R . .
H60C H 0.5154 0.6807 0.5568 0.059 Uiso 1 1 calc R . .
O1 O 0.63661(12) 0.3061(2) 0.80896(16) 0.0240(10) Uani 1 1 d . . .
O2 O 0.53095(12) 0.3133(3) 0.62018(16) 0.0294(11) Uani 1 1 d . . .
O3 O 0.54102(12) 0.6983(3) 0.43704(15) 0.0282(10) Uani 1 1 d . . .
O4 O 0.64174(12) 0.7005(2) 0.39300(15) 0.0221(9) Uani 1 1 d . . .
O5 O 0.69888(13) 0.4407(3) 0.61299(19) 0.0408(12) Uani 1 1 d . . .
O6 O 0.70911(13) 0.5422(3) 0.69038(17) 0.0356(11) Uani 1 1 d . . .
O7 O 0.63080(12) 0.4205(2) 0.64612(16) 0.0273(10) Uani 1 1 d . . .
O8 O 0.63331(13) 0.5942(3) 0.66201(16) 0.0317(11) Uani 1 1 d . . .
O9 O 0.58381(13) 0.5657(3) 0.54941(17) 0.0327(11) Uani 1 1 d . . .
O10 O 0.66171(13) 0.6036(3) 0.56565(16) 0.0312(11) Uani 1 1 d . . .
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'
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'
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
C70 N1 C70 79.1(12) . 2_656 ?
C71 C70 N1 173.6(13) . . ?
C71 C70 C70 124.4(9) . 2_656 ?
N1 C70 C70 50.4(6) . 2_656 ?
C73 C72 N2 173(3) . . ?
N3 C74 C75 174.8(18) . . ?
N4 C76 C77 180.000(10) . . ?
F1 C61 F3 108.5(7) . . ?
F1 C61 F2 108.2(6) . . ?
F3 C61 F2 106.2(7) . . ?
F1 C61 S5 110.8(6) . . ?
F3 C61 S5 112.3(5) . . ?
F2 C61 S5 110.6(6) . . ?
O12 S5 O13 115.5(3) . . ?
O12 S5 O11 114.9(3) . . ?
O13 S5 O11 114.0(3) . . ?
O12 S5 C61 104.8(3) . . ?
O13 S5 C61 103.6(4) . . ?
O11 S5 C61 101.8(3) . . ?
S5 O11 Tb1 134.5(3) . . ?
F4 C62 F5 108.7(18) . . ?
F4 C62 F6 100.4(13) . . ?
F5 C62 F6 106.3(17) . . ?
F4 C62 S6 114.7(14) . . ?
F5 C62 S6 115.3(10) . . ?
F6 C62 S6 110.2(15) . . ?
O15 S6 O16 119.6(8) . . ?
O15 S6 O14 109.2(8) . . ?
O16 S6 O14 110.5(6) . . ?
O15 S6 C62 105.6(6) . . ?
O16 S6 C62 109.4(10) . . ?
O14 S6 C62 100.7(8) . . ?
F8 C63 F9 108.9(8) . . ?
F8 C63 F7 106.5(8) . . ?
F9 C63 F7 106.0(8) . . ?
F8 C63 S7 112.8(7) . . ?
F9 C63 S7 110.6(6) . . ?
F7 C63 S7 111.7(7) . . ?
O18 S7 O17 117.7(4) . . ?
O18 S7 O19 113.6(4) . . ?
O17 S7 O19 114.5(4) . . ?
O18 S7 C63 102.9(4) . . ?
O17 S7 C63 103.5(4) . . ?
O19 S7 C63 101.7(5) . . ?
O10 Tb1 O7 175.60(15) . . ?
O10 Tb1 O5 86.68(17) . . ?
O7 Tb1 O5 93.21(16) . . ?
O10 Tb1 O9 78.77(15) . . ?
O7 Tb1 O9 98.83(15) . . ?
O5 Tb1 O9 143.19(16) . . ?
O10 Tb1 O6 90.26(15) . . ?
O7 Tb1 O6 93.88(15) . . ?
O5 Tb1 O6 71.61(16) . . ?
O9 Tb1 O6 141.10(16) . . ?
O10 Tb1 O8 100.65(16) . . ?
O7 Tb1 O8 82.08(15) . . ?
O5 Tb1 O8 142.82(15) . . ?
O9 Tb1 O8 73.63(15) . . ?
O6 Tb1 O8 71.96(15) . . ?
O10 Tb1 O11 88.18(15) . . ?
O7 Tb1 O11 87.61(15) . . ?
O5 Tb1 O11 71.81(15) . . ?
O9 Tb1 O11 74.09(15) . . ?
O6 Tb1 O11 143.42(15) . . ?
O8 Tb1 O11 144.03(15) . . ?
O7 P1 C29 111.7(3) . . ?
O7 P1 C35 111.8(3) . . ?
C29 P1 C35 107.7(3) . . ?
O7 P1 C1 108.4(3) . . ?
C29 P1 C1 106.7(3) . . ?
C35 P1 C1 110.4(3) . . ?
O10 P2 C47 107.7(3) . . ?
O10 P2 C41 110.4(3) . . ?
C47 P2 C41 107.5(3) . . ?
O10 P2 C15 110.2(3) . . ?
C47 P2 C15 112.2(3) . . ?
C41 P2 C15 108.8(3) . . ?
C53 S1 O5 98.7(5) . . ?
C53 S1 C54 101.1(7) . . ?
O5 S1 C54 103.6(4) . . ?
O6 S2 C55 103.5(3) . . ?
O6 S2 C56 103.5(3) . . ?
C55 S2 C56 99.3(4) . . ?
O8 S3 C57 105.9(4) . . ?
O8 S3 C58 104.3(3) . . ?
C57 S3 C58 95.9(4) . . ?
O9 S4 C60 104.9(3) . . ?
O9 S4 C59 104.9(3) . . ?
C60 S4 C59 100.8(3) . . ?
C2 C1 P1 113.0(4) . . ?
C7 C2 C3 118.1(6) . . ?
C7 C2 C1 120.5(5) . . ?
C3 C2 C1 120.9(6) . . ?
O1 C3 C2 117.5(5) . . ?
O1 C3 C4 120.0(5) . . ?
C2 C3 C4 122.3(5) . . ?
C5 C4 C3 117.8(5) . . ?
C5 C4 C17 122.0(5) . . ?
C3 C4 C17 120.2(5) . . ?
C4 C5 C6 121.4(6) . . ?
C7 C6 C5 118.4(6) . . ?
C7 C6 C23 120.8(5) . 5_666 ?
C5 C6 C23 120.8(6) . 5_666 ?
C2 C7 C6 121.9(5) . . ?
C2 C7 O2 117.6(5) . . ?
C6 C7 O2 120.3(5) . . ?
O2 C8 O3 113.2(5) 5_666 . ?
O3 C9 C10 120.0(5) . . ?
O3 C9 C14 118.1(5) . . ?
C10 C9 C14 122.0(5) . . ?
C9 C10 C11 118.4(5) . . ?
C9 C10 C23 119.6(5) . . ?
C11 C10 C23 121.8(5) . . ?
C12 C11 C10 121.5(5) . . ?
C11 C12 C13 119.0(5) . . ?
C11 C12 C17 121.8(5) . 6_565 ?
C13 C12 C17 119.0(5) . 6_565 ?
C12 C13 O4 121.4(5) . . ?
C12 C13 C14 122.1(5) . . ?
O4 C13 C14 116.4(5) . . ?
C9 C14 C13 116.7(5) . . ?
C9 C14 C15 120.7(5) . . ?
C13 C14 C15 122.5(5) . . ?
C14 C15 P2 113.8(4) . . ?
O1 C16 O4 113.1(5) 6_565 . ?
C4 C17 C12 108.6(4) . 6_566 ?
C4 C17 C18 114.8(5) . . ?
C12 C17 C18 113.4(5) 6_566 . ?
C19 C18 C17 112.6(5) . . ?
C18 C19 C20A 114.9(6) . . ?
C21A C20A C19 115.4(9) . . ?
C20A C21A C22A 116.4(15) . . ?
C10 C23 C6 108.3(5) . 5_666 ?
C10 C23 C24 114.6(5) . . ?
C6 C23 C24 114.2(5) 5_666 . ?
C25 C24 C23 111.8(5) . . ?
C24 C25 C26 112.5(7) . . ?
C27 C26 C25 103.9(10) . . ?
C28 C27 C26 112.5(14) . . ?
C34 C29 C30 118.8(7) . . ?
C34 C29 P1 120.2(5) . . ?
C30 C29 P1 120.8(6) . . ?
C31 C30 C29 121.1(8) . . ?
C30 C31 C32 118.8(7) . . ?
C31 C32 C33 122.2(7) . . ?
C34 C33 C32 118.2(8) . . ?
C33 C34 C29 120.8(7) . . ?
C36 C35 C40 119.4(7) . . ?
C36 C35 P1 116.8(6) . . ?
C40 C35 P1 123.6(5) . . ?
C35 C36 C37 118.7(8) . . ?
C38 C37 C36 120.2(8) . . ?
C39 C38 C37 121.4(8) . . ?
C38 C39 C40 120.0(8) . . ?
C39 C40 C35 120.2(7) . . ?
C46 C41 C42 119.0(6) . . ?
C46 C41 P2 118.9(5) . . ?
C42 C41 P2 122.2(5) . . ?
C43 C42 C41 120.9(6) . . ?
C44 C43 C42 119.8(7) . . ?
C43 C44 C45 119.6(7) . . ?
C44 C45 C46 120.7(7) . . ?
C41 C46 C45 120.0(7) . . ?
C52 C47 C48 118.8(6) . . ?
C52 C47 P2 121.9(5) . . ?
C48 C47 P2 118.4(5) . . ?
C49 C48 C47 120.9(6) . . ?
C50 C49 C48 119.6(6) . . ?
C49 C50 C51 120.5(6) . . ?
C52 C51 C50 120.5(6) . . ?
C51 C52 C47 119.7(6) . . ?
C3 O1 C16 118.0(4) . 6_566 ?
C7 O2 C8 118.2(4) . 5_666 ?
C9 O3 C8 114.1(4) . . ?
C13 O4 C16 116.1(4) . . ?
S1 O5 Tb1 145.3(3) . . ?
S2 O6 Tb1 130.7(3) . . ?
P1 O7 Tb1 157.9(3) . . ?
S3 O8 Tb1 126.9(2) . . ?
S4 O9 Tb1 146.7(2) . . ?
P2 O10 Tb1 160.4(3) . . ?
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
N1 C70 1.566(16) . ?
N1 C70 1.566(16) 2_656 ?
C70 C71 1.322(19) . ?
C70 C70 2.00(3) 2_656 ?
N2 C72 1.25(2) . ?
C72 C73 1.19(3) . ?
N3 C74 0.997(15) . ?
C74 C75 1.43(3) . ?
N4 C76 1.113(13) . ?
C76 C77 1.50(2) . ?
C61 F1 1.325(9) . ?
C61 F3 1.335(9) . ?
C61 F2 1.348(9) . ?
C61 S5 1.820(8) . ?
S5 O12 1.430(5) . ?
S5 O13 1.437(5) . ?
S5 O11 1.458(4) . ?
O11 Tb1 2.407(4) . ?
C62 F4 1.31(2) . ?
C62 F5 1.313(13) . ?
C62 F6 1.32(2) . ?
C62 S6 1.766(14) . ?
S6 O15 1.353(9) . ?
S6 O16 1.407(12) . ?
S6 O14 1.550(10) . ?
C63 F8 1.304(10) . ?
C63 F9 1.343(9) . ?
C63 F7 1.344(11) . ?
C63 S7 1.788(9) . ?
S7 O18 1.415(6) . ?
S7 O17 1.433(6) . ?
S7 O19 1.467(6) . ?
Tb1 O10 2.246(4) . ?
Tb1 O7 2.249(4) . ?
Tb1 O5 2.315(4) . ?
Tb1 O9 2.322(4) . ?
Tb1 O6 2.333(4) . ?
Tb1 O8 2.373(4) . ?
P1 O7 1.520(4) . ?
P1 C29 1.766(7) . ?
P1 C35 1.791(7) . ?
P1 C1 1.827(6) . ?
P2 O10 1.510(4) . ?
P2 C47 1.785(6) . ?
P2 C41 1.789(7) . ?
P2 C15 1.821(6) . ?
S1 C53 1.478(14) . ?
S1 O5 1.497(5) . ?
S1 C54 1.830(10) . ?
S2 O6 1.540(5) . ?
S2 C55 1.788(7) . ?
S2 C56 1.786(7) . ?
S3 O8 1.521(4) . ?
S3 C57 1.763(8) . ?
S3 C58 1.789(8) . ?
S4 O9 1.515(4) . ?
S4 C60 1.773(7) . ?
S4 C59 1.780(6) . ?
C1 C2 1.511(8) . ?
C2 C7 1.391(8) . ?
C2 C3 1.398(8) . ?
C3 O1 1.395(7) . ?
C3 C4 1.402(8) . ?
C4 C5 1.398(8) . ?
C4 C17 1.500(7) . ?
C5 C6 1.411(8) . ?
C6 C7 1.393(9) . ?
C6 C23 1.524(8) 5_666 ?
C7 O2 1.405(7) . ?
C8 O2 1.425(7) 5_666 ?
C8 O3 1.426(7) . ?
C9 O3 1.386(6) . ?
C9 C10 1.393(8) . ?
C9 C14 1.404(8) . ?
C10 C11 1.403(8) . ?
C10 C23 1.518(8) . ?
C11 C12 1.369(8) . ?
C12 C13 1.391(8) . ?
C12 C17 1.530(7) 6_565 ?
C13 O4 1.398(7) . ?
C13 C14 1.408(8) . ?
C14 C15 1.511(8) . ?
C16 O1 1.416(7) 6_565 ?
C16 O4 1.413(7) . ?
C17 C12 1.530(7) 6_566 ?
C17 C18 1.536(8) . ?
C18 C19 1.507(8) . ?
C19 C20A 1.515(10) . ?
C20A C21A 1.456(17) . ?
C21A C22A 1.47(3) . ?
C21B C22B 1.52(2) . ?
C23 C6 1.524(8) 5_666 ?
C23 C24 1.527(8) . ?
C24 C25 1.513(9) . ?
C25 C26 1.608(14) . ?
C26 C27 1.563(17) . ?
C27 C28 1.390(19) . ?
C29 C34 1.400(9) . ?
C29 C30 1.399(9) . ?
C30 C31 1.379(10) . ?
C31 C32 1.380(11) . ?
C32 C33 1.394(11) . ?
C33 C34 1.392(10) . ?
C35 C36 1.394(9) . ?
C35 C40 1.405(10) . ?
C36 C37 1.413(10) . ?
C37 C38 1.378(12) . ?
C38 C39 1.346(11) . ?
C39 C40 1.396(9) . ?
C41 C46 1.378(8) . ?
C41 C42 1.393(9) . ?
C42 C43 1.379(9) . ?
C43 C44 1.380(10) . ?
C44 C45 1.380(10) . ?
C45 C46 1.386(10) . ?
C47 C52 1.397(8) . ?
C47 C48 1.401(8) . ?
C48 C49 1.370(8) . ?
C49 C50 1.363(9) . ?
C50 C51 1.396(9) . ?
C51 C52 1.362(9) . ?
O1 C16 1.416(7) 6_566 ?
O2 C8 1.425(7) 5_666 ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C70 N1 C70 C71 38(12) 2_656 . . . ?
F1 C61 S5 O12 -58.9(6) . . . . ?
F3 C61 S5 O12 179.6(5) . . . . ?
F2 C61 S5 O12 61.1(6) . . . . ?
F1 C61 S5 O13 62.6(6) . . . . ?
F3 C61 S5 O13 -58.9(6) . . . . ?
F2 C61 S5 O13 -177.4(5) . . . . ?
F1 C61 S5 O11 -178.9(5) . . . . ?
F3 C61 S5 O11 59.7(6) . . . . ?
F2 C61 S5 O11 -58.8(6) . . . . ?
O12 S5 O11 Tb1 86.7(4) . . . . ?
O13 S5 O11 Tb1 -49.9(5) . . . . ?
C61 S5 O11 Tb1 -160.7(4) . . . . ?
F4 C62 S6 O15 -46.0(17) . . . . ?
F5 C62 S6 O15 -173.4(17) . . . . ?
F6 C62 S6 O15 66(2) . . . . ?
F4 C62 S6 O16 -175.9(13) . . . . ?
F5 C62 S6 O16 57(2) . . . . ?
F6 C62 S6 O16 -63.6(17) . . . . ?
F4 C62 S6 O14 67.7(13) . . . . ?
F5 C62 S6 O14 -60(2) . . . . ?
F6 C62 S6 O14 180.0(16) . . . . ?
F8 C63 S7 O18 178.1(7) . . . . ?
F9 C63 S7 O18 -59.6(8) . . . . ?
F7 C63 S7 O18 58.1(7) . . . . ?
F8 C63 S7 O17 55.0(8) . . . . ?
F9 C63 S7 O17 177.3(7) . . . . ?
F7 C63 S7 O17 -65.0(7) . . . . ?
F8 C63 S7 O19 -64.1(7) . . . . ?
F9 C63 S7 O19 58.2(8) . . . . ?
F7 C63 S7 O19 176.0(6) . . . . ?
S5 O11 Tb1 O10 -101.7(4) . . . . ?
S5 O11 Tb1 O7 77.0(4) . . . . ?
S5 O11 Tb1 O5 171.2(4) . . . . ?
S5 O11 Tb1 O9 -22.9(4) . . . . ?
S5 O11 Tb1 O6 170.3(3) . . . . ?
S5 O11 Tb1 O8 4.0(5) . . . . ?
O7 P1 C1 C2 140.9(4) . . . . ?
C29 P1 C1 C2 20.4(5) . . . . ?
C35 P1 C1 C2 -96.3(5) . . . . ?
P1 C1 C2 C7 -83.7(6) . . . . ?
P1 C1 C2 C3 88.5(6) . . . . ?
C7 C2 C3 O1 175.6(5) . . . . ?
C1 C2 C3 O1 3.2(8) . . . . ?
C7 C2 C3 C4 1.1(9) . . . . ?
C1 C2 C3 C4 -171.3(6) . . . . ?
O1 C3 C4 C5 -174.7(5) . . . . ?
C2 C3 C4 C5 -0.3(8) . . . . ?
O1 C3 C4 C17 6.6(8) . . . . ?
C2 C3 C4 C17 -179.1(5) . . . . ?
C3 C4 C5 C6 0.4(8) . . . . ?
C17 C4 C5 C6 179.1(5) . . . . ?
C4 C5 C6 C7 -1.1(9) . . . . ?
C4 C5 C6 C23 178.9(5) . . . 5_666 ?
C3 C2 C7 C6 -1.9(9) . . . . ?
C1 C2 C7 C6 170.5(6) . . . . ?
C3 C2 C7 O2 -177.0(5) . . . . ?
C1 C2 C7 O2 -4.6(9) . . . . ?
C5 C6 C7 C2 1.9(9) . . . . ?
C23 C6 C7 C2 -178.1(6) 5_666 . . . ?
C5 C6 C7 O2 176.9(5) . . . . ?
C23 C6 C7 O2 -3.2(8) 5_666 . . . ?
O3 C9 C10 C11 -177.9(5) . . . . ?
C14 C9 C10 C11 2.1(8) . . . . ?
O3 C9 C10 C23 -2.3(8) . . . . ?
C14 C9 C10 C23 177.6(5) . . . . ?
C9 C10 C11 C12 0.3(8) . . . . ?
C23 C10 C11 C12 -175.2(5) . . . . ?
C10 C11 C12 C13 0.3(8) . . . . ?
C10 C11 C12 C17 176.1(5) . . . 6_565 ?
C11 C12 C13 O4 -179.8(5) . . . . ?
C17 C12 C13 O4 4.3(8) 6_565 . . . ?
C11 C12 C13 C14 -3.3(8) . . . . ?
C17 C12 C13 C14 -179.2(5) 6_565 . . . ?
O3 C9 C14 C13 175.2(5) . . . . ?
C10 C9 C14 C13 -4.8(8) . . . . ?
O3 C9 C14 C15 -7.9(8) . . . . ?
C10 C9 C14 C15 172.1(5) . . . . ?
C12 C13 C14 C9 5.4(8) . . . . ?
O4 C13 C14 C9 -177.9(5) . . . . ?
C12 C13 C14 C15 -171.4(5) . . . . ?
O4 C13 C14 C15 5.2(8) . . . . ?
C9 C14 C15 P2 -92.7(6) . . . . ?
C13 C14 C15 P2 84.0(6) . . . . ?
O10 P2 C15 C14 153.7(4) . . . . ?
C47 P2 C15 C14 -86.3(5) . . . . ?
C41 P2 C15 C14 32.5(5) . . . . ?
C5 C4 C17 C12 -94.8(6) . . . 6_566 ?
C3 C4 C17 C12 83.9(6) . . . 6_566 ?
C5 C4 C17 C18 33.3(8) . . . . ?
C3 C4 C17 C18 -148.0(5) . . . . ?
C4 C17 C18 C19 170.0(5) . . . . ?
C12 C17 C18 C19 -64.4(7) 6_566 . . . ?
C17 C18 C19 C20A 176.0(5) . . . . ?
C18 C19 C20A C21A -176.5(9) . . . . ?
C19 C20A C21A C22A -171.3(14) . . . . ?
C9 C10 C23 C6 -88.0(6) . . . 5_666 ?
C11 C10 C23 C6 87.4(6) . . . 5_666 ?
C9 C10 C23 C24 143.2(5) . . . . ?
C11 C10 C23 C24 -41.4(7) . . . . ?
C10 C23 C24 C25 -66.6(7) . . . . ?
C6 C23 C24 C25 167.6(6) 5_666 . . . ?
C23 C24 C25 C26 -178.6(7) . . . . ?
C24 C25 C26 C27 76.1(11) . . . . ?
C25 C26 C27 C28 169.9(13) . . . . ?
O7 P1 C29 C34 -18.2(6) . . . . ?
C35 P1 C29 C34 -141.4(5) . . . . ?
C1 P1 C29 C34 100.1(5) . . . . ?
O7 P1 C29 C30 167.3(5) . . . . ?
C35 P1 C29 C30 44.1(6) . . . . ?
C1 P1 C29 C30 -74.4(6) . . . . ?
C34 C29 C30 C31 -2.8(10) . . . . ?
P1 C29 C30 C31 171.8(5) . . . . ?
C29 C30 C31 C32 2.0(10) . . . . ?
C30 C31 C32 C33 0.2(11) . . . . ?
C31 C32 C33 C34 -1.5(12) . . . . ?
C32 C33 C34 C29 0.7(11) . . . . ?
C30 C29 C34 C33 1.4(10) . . . . ?
P1 C29 C34 C33 -173.2(6) . . . . ?
O7 P1 C35 C36 -75.9(6) . . . . ?
C29 P1 C35 C36 47.2(6) . . . . ?
C1 P1 C35 C36 163.3(5) . . . . ?
O7 P1 C35 C40 99.2(6) . . . . ?
C29 P1 C35 C40 -137.7(6) . . . . ?
C1 P1 C35 C40 -21.6(7) . . . . ?
C40 C35 C36 C37 0.1(10) . . . . ?
P1 C35 C36 C37 175.4(6) . . . . ?
C35 C36 C37 C38 0.3(11) . . . . ?
C36 C37 C38 C39 -0.9(12) . . . . ?
C37 C38 C39 C40 1.1(12) . . . . ?
C38 C39 C40 C35 -0.6(10) . . . . ?
C36 C35 C40 C39 0.0(10) . . . . ?
P1 C35 C40 C39 -174.9(5) . . . . ?
O10 P2 C41 C46 -16.5(6) . . . . ?
C47 P2 C41 C46 -133.7(5) . . . . ?
C15 P2 C41 C46 104.6(5) . . . . ?
O10 P2 C41 C42 164.3(5) . . . . ?
C47 P2 C41 C42 47.1(6) . . . . ?
C15 P2 C41 C42 -74.6(6) . . . . ?
C46 C41 C42 C43 0.4(9) . . . . ?
P2 C41 C42 C43 179.6(5) . . . . ?
C41 C42 C43 C44 -0.2(10) . . . . ?
C42 C43 C44 C45 0.3(10) . . . . ?
C43 C44 C45 C46 -0.7(11) . . . . ?
C42 C41 C46 C45 -0.8(10) . . . . ?
P2 C41 C46 C45 179.9(5) . . . . ?
C44 C45 C46 C41 1.0(10) . . . . ?
O10 P2 C47 C52 86.9(5) . . . . ?
C41 P2 C47 C52 -154.2(5) . . . . ?
C15 P2 C47 C52 -34.6(6) . . . . ?
O10 P2 C47 C48 -81.7(5) . . . . ?
C41 P2 C47 C48 37.2(5) . . . . ?
C15 P2 C47 C48 156.8(5) . . . . ?
C52 C47 C48 C49 2.4(9) . . . . ?
P2 C47 C48 C49 171.4(5) . . . . ?
C47 C48 C49 C50 -1.2(9) . . . . ?
C48 C49 C50 C51 -1.0(10) . . . . ?
C49 C50 C51 C52 2.0(10) . . . . ?
C50 C51 C52 C47 -0.8(9) . . . . ?
C48 C47 C52 C51 -1.4(9) . . . . ?
P2 C47 C52 C51 -170.0(5) . . . . ?
C2 C3 O1 C16 103.5(6) . . . 6_566 ?
C4 C3 O1 C16 -81.8(7) . . . 6_566 ?
C2 C7 O2 C8 -107.9(6) . . . 5_666 ?
C6 C7 O2 C8 76.9(7) . . . 5_666 ?
C10 C9 O3 C8 82.1(7) . . . . ?
C14 C9 O3 C8 -97.9(6) . . . . ?
O2 C8 O3 C9 -96.3(6) 5_666 . . . ?
C12 C13 O4 C16 -81.5(7) . . . . ?
C14 C13 O4 C16 101.8(6) . . . . ?
O1 C16 O4 C13 91.8(6) 6_565 . . . ?
C53 S1 O5 Tb1 86.7(8) . . . . ?
C54 S1 O5 Tb1 -169.5(6) . . . . ?
O10 Tb1 O5 S1 -89.8(6) . . . . ?
O7 Tb1 O5 S1 85.8(5) . . . . ?
O9 Tb1 O5 S1 -23.6(7) . . . . ?
O6 Tb1 O5 S1 178.8(6) . . . . ?
O8 Tb1 O5 S1 166.9(4) . . . . ?
O11 Tb1 O5 S1 -0.6(5) . . . . ?
C55 S2 O6 Tb1 86.6(4) . . . . ?
C56 S2 O6 Tb1 -170.2(4) . . . . ?
O10 Tb1 O6 S2 -79.8(3) . . . . ?
O7 Tb1 O6 S2 98.7(3) . . . . ?
O5 Tb1 O6 S2 6.6(3) . . . . ?
O9 Tb1 O6 S2 -152.1(3) . . . . ?
O8 Tb1 O6 S2 179.1(4) . . . . ?
O11 Tb1 O6 S2 7.5(5) . . . . ?
C29 P1 O7 Tb1 -119.4(7) . . . . ?
C35 P1 O7 Tb1 1.4(8) . . . . ?
C1 P1 O7 Tb1 123.4(7) . . . . ?
O10 Tb1 O7 P1 144.5(18) . . . . ?
O5 Tb1 O7 P1 56.0(7) . . . . ?
O9 Tb1 O7 P1 -158.9(7) . . . . ?
O6 Tb1 O7 P1 -15.8(7) . . . . ?
O8 Tb1 O7 P1 -87.0(7) . . . . ?
O11 Tb1 O7 P1 127.6(7) . . . . ?
C57 S3 O8 Tb1 106.6(4) . . . . ?
C58 S3 O8 Tb1 -152.8(4) . . . . ?
O10 Tb1 O8 S3 -130.8(3) . . . . ?
O7 Tb1 O8 S3 52.7(3) . . . . ?
O5 Tb1 O8 S3 -32.1(5) . . . . ?
O9 Tb1 O8 S3 154.4(3) . . . . ?
O6 Tb1 O8 S3 -44.0(3) . . . . ?
O11 Tb1 O8 S3 127.4(3) . . . . ?
C60 S4 O9 Tb1 101.1(5) . . . . ?
C59 S4 O9 Tb1 -4.6(6) . . . . ?
O10 Tb1 O9 S4 -159.8(5) . . . . ?
O7 Tb1 O9 S4 24.0(5) . . . . ?
O5 Tb1 O9 S4 131.6(5) . . . . ?
O6 Tb1 O9 S4 -83.6(6) . . . . ?
O8 Tb1 O9 S4 -55.0(5) . . . . ?
O11 Tb1 O9 S4 108.9(5) . . . . ?
C47 P2 O10 Tb1 -162.1(8) . . . . ?
C41 P2 O10 Tb1 80.8(9) . . . . ?
C15 P2 O10 Tb1 -39.4(9) . . . . ?
O7 Tb1 O10 P2 46(3) . . . . ?
O5 Tb1 O10 P2 134.4(9) . . . . ?
O9 Tb1 O10 P2 -11.7(8) . . . . ?
O6 Tb1 O10 P2 -154.1(8) . . . . ?
O8 Tb1 O10 P2 -82.4(8) . . . . ?
O11 Tb1 O10 P2 62.5(8) . . . . ?
