#------------------------------------------------------------------------------
#$Date: 2021-06-18 12:02:20 +0300 (Fri, 18 Jun 2021) $
#$Revision: 266561 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/35/1563575.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_1563575
loop_
_publ_author_name
'Zheng, Guoli'
'Fan, Weiqiang'
'Song, Shuyan'
'Guo, Huadong'
'Zhang, HongJie'
_publ_section_title
;
 Guests inducing p-sulfonatocalix[4]arenes into nanocapsule and layer
 structure
;
_journal_issue                   6
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              1457
_journal_page_last               1463
_journal_paper_doi               10.1016/j.jssc.2010.04.025
_journal_volume                  183
_journal_year                    2010
_chemical_formula_sum            'C119.33 H99.33 N12.67 Na O54.17 S8 Tb2.33'
_chemical_formula_weight         3227.73
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                97.3160(10)
_cell_angle_beta                 106.2180(10)
_cell_angle_gamma                101.2820(10)
_cell_formula_units_Z            2
_cell_length_a                   16.9184(8)
_cell_length_b                   24.1640(11)
_cell_length_c                   25.8181(12)
_cell_measurement_temperature    193(2)
_cell_volume                     9751.6(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'SHELXTL-PLUS (Sheldrick, 1990)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97(Sheldrick, 1997)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0329
_diffrn_reflns_av_sigmaI/netI    0.0890
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            50679
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.65
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    0.993
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.099
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3256
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.19
_refine_diff_density_max         3.780
_refine_diff_density_min         -1.429
_refine_diff_density_rms         0.131
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.989
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1545
_refine_ls_number_reflns         33806
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      0.996
_refine_ls_R_factor_all          0.1071
_refine_ls_R_factor_gt           0.0708
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1200P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1906
_refine_ls_wR_factor_ref         0.2080
_reflns_number_gt                20309
_reflns_number_total             33806
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2010-183-1457.cif
_cod_data_source_block           Cu
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1563575
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Tb1 Tb 0.18844(2) 0.179841(14) 0.672731(13) 0.03790(11) Uani 1 1 d . . .
Tb2 Tb 0.50410(2) 0.773940(15) 0.731359(13) 0.04075(11) Uani 1 1 d . . .
Tb3 Tb 0.98450(9) 0.28469(6) 0.83493(6) 0.0687(4) Uani 0.33 1 d P . .
Na Na 0.55341(19) 0.16720(14) 0.64146(12) 0.0569(8) Uani 1 1 d D . .
S1 S 0.27860(14) 0.46722(9) 0.72326(8) 0.0518(5) Uani 1 1 d . . .
S2 S -0.07433(12) 0.27634(8) 0.54403(9) 0.0528(5) Uani 1 1 d . . .
S3 S 0.27618(12) 0.17858(8) 0.47320(8) 0.0485(5) Uani 1 1 d . . .
S4 S 0.62074(14) 0.41408(10) 0.62072(9) 0.0624(6) Uani 1 1 d . . .
S5 S 0.50337(15) 0.16160(9) 0.90163(9) 0.0642(6) Uani 1 1 d . . .
S6 S 0.25545(13) -0.04423(8) 0.66650(8) 0.0517(5) Uani 1 1 d . . .
S7 S -0.06057(16) 0.05881(12) 0.76266(11) 0.0749(7) Uani 1 1 d . . .
S8 S 0.24274(18) 0.23311(11) 1.02094(9) 0.0696(7) Uani 1 1 d . . .
C1 C 0.3376(2) 0.50753(18) 0.64232(15) 0.0355(15) Uani 1 1 d G . .
H1 H 0.3915 0.5119 0.6667 0.043 Uiso 1 1 calc R . .
C2 C 0.2657(3) 0.48424(19) 0.65713(13) 0.0406(17) Uani 1 1 d G . .
C3 C 0.1855(2) 0.47608(18) 0.62047(17) 0.0408(17) Uani 1 1 d G . .
H3 H 0.1383 0.4600 0.6301 0.049 Uiso 1 1 calc R . .
C4 C 0.17430(19) 0.49148(19) 0.56956(16) 0.0383(16) Uani 1 1 d G . .
C5 C 0.2470(3) 0.51640(18) 0.55648(13) 0.0352(15) Uani 1 1 d G . .
C6 C 0.3288(2) 0.52412(17) 0.59160(17) 0.0361(16) Uani 1 1 d G . .
C7 C 0.0857(4) 0.4798(3) 0.5287(3) 0.0443(18) Uani 1 1 d . . .
H7A H 0.0484 0.4935 0.5471 0.053 Uiso 1 1 calc R . .
H7B H 0.0878 0.5008 0.4993 0.053 Uiso 1 1 calc R . .
C8 C 0.0041(3) 0.38032(19) 0.52949(16) 0.0437(18) Uani 1 1 d G . .
H8 H -0.0096 0.3954 0.5599 0.052 Uiso 1 1 calc R . .
C9 C -0.0213(3) 0.32198(17) 0.50847(18) 0.0439(18) Uani 1 1 d G . .
C10 C 0.0016(3) 0.29826(13) 0.46536(18) 0.0487(19) Uani 1 1 d G . .
H10 H -0.0136 0.2586 0.4535 0.058 Uiso 1 1 calc R . .
C11 C 0.0474(3) 0.33304(18) 0.43922(15) 0.0393(17) Uani 1 1 d G . .
C12 C 0.0718(3) 0.39196(17) 0.45914(17) 0.0413(17) Uani 1 1 d G . .
C13 C 0.0504(3) 0.41646(13) 0.50472(18) 0.0445(18) Uani 1 1 d G . .
C14 C 0.0725(5) 0.3054(3) 0.3922(3) 0.052(2) Uani 1 1 d . . .
H14A H 0.0338 0.2680 0.3758 0.062 Uiso 1 1 calc R . .
H14B H 0.0672 0.3290 0.3642 0.062 Uiso 1 1 calc R . .
C15 C 0.1622(2) 0.29840(19) 0.41076(18) 0.0366(16) Uani 1 1 d G . .
C16 C 0.1763(2) 0.24840(16) 0.42903(18) 0.0385(16) Uani 1 1 d G . .
H16 H 0.1306 0.2204 0.4300 0.046 Uiso 1 1 calc R . .
C17 C 0.2589(3) 0.23955(14) 0.44609(17) 0.0397(17) Uani 1 1 d G . .
C18 C 0.3269(2) 0.28063(17) 0.44482(17) 0.0411(17) Uani 1 1 d G . .
H18 H 0.3813 0.2746 0.4556 0.049 Uiso 1 1 calc R . .
C19 C 0.3136(2) 0.33209(15) 0.42705(17) 0.0337(15) Uani 1 1 d G . .
C20 C 0.2332(3) 0.34089(15) 0.41109(18) 0.0470(19) Uani 1 1 d G . .
C21 C 0.3916(4) 0.3772(3) 0.4290(3) 0.0417(17) Uani 1 1 d . . .
H21A H 0.3754 0.4012 0.4024 0.050 Uiso 1 1 calc R . .
H21B H 0.4323 0.3582 0.4191 0.050 Uiso 1 1 calc R . .
C22 C 0.4993(3) 0.40089(15) 0.52184(17) 0.0370(16) Uani 1 1 d G . .
H22 H 0.5195 0.3697 0.5108 0.044 Uiso 1 1 calc R . .
C23 C 0.5372(2) 0.43438(18) 0.57543(15) 0.0431(17) Uani 1 1 d G . .
C24 C 0.5087(2) 0.48236(16) 0.59268(13) 0.0375(16) Uani 1 1 d G . .
H24 H 0.5356 0.5048 0.6276 0.045 Uiso 1 1 calc R . .
C25 C 0.4391(3) 0.49618(15) 0.55651(16) 0.0330(15) Uani 1 1 d G . .
C26 C 0.4024(2) 0.46137(17) 0.50351(15) 0.0363(16) Uani 1 1 d G . .
C27 C 0.4328(3) 0.41470(16) 0.48635(12) 0.0372(16) Uani 1 1 d G . .
C28 C 0.4057(4) 0.5452(3) 0.5759(3) 0.0403(17) Uani 1 1 d . . .
H28A H 0.4492 0.5707 0.6073 0.048 Uiso 1 1 calc R . .
H28B H 0.3920 0.5669 0.5469 0.048 Uiso 1 1 calc R . .
C29 C 0.4462(3) 0.10174(16) 0.97294(17) 0.052(2) Uani 1 1 d G . .
H29 H 0.4569 0.1373 0.9955 0.062 Uiso 1 1 calc R . .
C30 C 0.4654(3) 0.09851(16) 0.92274(19) 0.051(2) Uani 1 1 d G . .
C31 C 0.4499(3) 0.0443(2) 0.89037(15) 0.0476(18) Uani 1 1 d G . .
H31 H 0.4608 0.0414 0.8569 0.057 Uiso 1 1 calc R . .
C32 C 0.4198(3) -0.00374(15) 0.90669(17) 0.0442(18) Uani 1 1 d G . .
C33 C 0.3989(3) -0.00089(16) 0.95579(19) 0.0445(18) Uani 1 1 d G . .
C34 C 0.4112(3) 0.0514(2) 0.98878(15) 0.0508(19) Uani 1 1 d G . .
C35 C 0.4029(4) -0.0624(3) 0.8689(3) 0.0463(18) Uani 1 1 d . . .
H35A H 0.4495 -0.0630 0.8541 0.056 Uiso 1 1 calc R . .
H35B H 0.3994 -0.0927 0.8901 0.056 Uiso 1 1 calc R . .
C36 C 0.3247(2) -0.0598(2) 0.77048(19) 0.0417(17) Uani 1 1 d G . .
H36 H 0.3767 -0.0485 0.7646 0.050 Uiso 1 1 calc R . .
C37 C 0.2487(3) -0.0643(2) 0.72872(15) 0.0436(17) Uani 1 1 d G . .
C38 C 0.1697(2) -0.0837(2) 0.73712(18) 0.057(2) Uani 1 1 d G . .
H38 H 0.1198 -0.0882 0.7085 0.068 Uiso 1 1 calc R . .
C39 C 0.1656(2) -0.0963(2) 0.7870(2) 0.0500(19) Uani 1 1 d G . .
C40 C 0.2393(3) -0.0910(2) 0.82807(17) 0.050(2) Uani 1 1 d G . .
C41 C 0.3205(3) -0.0730(2) 0.82206(17) 0.053(2) Uani 1 1 d G . .
C42 C 0.0810(5) -0.1146(3) 0.7934(4) 0.062(2) Uani 1 1 d . . .
H42A H 0.0822 -0.1431 0.8168 0.074 Uiso 1 1 calc R . .
H42B H 0.0398 -0.1325 0.7578 0.074 Uiso 1 1 calc R . .
C43 C 0.0538(3) -0.06401(18) 0.8186(2) 0.056(2) Uani 1 1 d G . .
C44 C 0.0105(3) -0.0321(2) 0.78274(17) 0.060(2) Uani 1 1 d G . .
H44 H -0.0024 -0.0430 0.7449 0.072 Uiso 1 1 calc R . .
C45 C -0.0121(3) 0.0150(2) 0.8045(2) 0.061(2) Uani 1 1 d G . .
C46 C 0.0071(3) 0.03128(19) 0.8638(2) 0.062(2) Uani 1 1 d G . .
H46 H -0.0090 0.0629 0.8782 0.075 Uiso 1 1 calc R . .
C47 C 0.0484(3) 0.0005(2) 0.89815(18) 0.057(2) Uani 1 1 d G . .
C48 C 0.0752(3) -0.0471(2) 0.8749(2) 0.062(2) Uani 1 1 d G . .
C49 C 0.0658(5) 0.0192(4) 0.9593(3) 0.065(2) Uani 1 1 d . . .
H49A H 0.0219 0.0372 0.9653 0.078 Uiso 1 1 calc R . .
H49B H 0.0634 -0.0145 0.9761 0.078 Uiso 1 1 calc R . .
C50 C 0.1497(3) 0.0599(2) 0.9861(2) 0.063(2) Uani 1 1 d G . .
C51 C 0.1570(3) 0.1198(2) 0.9914(2) 0.060(2) Uani 1 1 d G . .
H51 H 0.1086 0.1333 0.9789 0.072 Uiso 1 1 calc R . .
C52 C 0.2380(4) 0.16017(18) 1.0160(2) 0.064(2) Uani 1 1 d G . .
C53 C 0.3076(3) 0.1390(2) 1.03436(19) 0.059(2) Uani 1 1 d G . .
H53 H 0.3593 0.1654 1.0521 0.071 Uiso 1 1 calc R . .
C54 C 0.3072(3) 0.0819(3) 1.0286(2) 0.056(2) Uani 1 1 d G . .
C55 C 0.2259(4) 0.04102(18) 1.0049(2) 0.067(3) Uani 1 1 d G . .
C56 C 0.3875(5) 0.0595(4) 1.0411(3) 0.061(2) Uani 1 1 d . . .
H56A H 0.4332 0.0869 1.0698 0.074 Uiso 1 1 calc R . .
H56B H 0.3774 0.0233 1.0534 0.074 Uiso 1 1 calc R . .
N1 N 0.3852(2) 0.25388(15) 0.70676(16) 0.0424(14) Uani 1 1 d G . .
C57 C 0.4370(3) 0.23976(16) 0.7506(2) 0.055(2) Uani 1 1 d G . .
H57 H 0.4331 0.2013 0.7532 0.066 Uiso 1 1 calc R . .
C58 C 0.4964(3) 0.2830(2) 0.79189(18) 0.074(3) Uani 1 1 d G . .
H58 H 0.5305 0.2735 0.8228 0.089 Uiso 1 1 calc R . .
C59 C 0.5045(3) 0.3396(2) 0.7870(2) 0.086(3) Uani 1 1 d G . .
H59 H 0.5478 0.3682 0.8125 0.104 Uiso 1 1 calc R . .
C60 C 0.4458(3) 0.35391(14) 0.7425(2) 0.066(2) Uani 1 1 d G . .
H60 H 0.4458 0.3921 0.7409 0.080 Uiso 1 1 calc R . .
C61 C 0.3885(3) 0.30984(17) 0.70155(17) 0.0438(18) Uani 1 1 d G . .
N2 N 0.2471(2) 0.30500(16) 0.64408(14) 0.0382(13) Uani 1 1 d G . .
C62 C 0.3305(2) 0.32118(18) 0.65308(15) 0.0368(16) Uani 1 1 d G . .
C63 C 0.3630(2) 0.35188(19) 0.61896(19) 0.0456(18) Uani 1 1 d G . .
H63 H 0.4213 0.3649 0.6271 0.055 Uiso 1 1 calc R . .
C64 C 0.3080(3) 0.36335(19) 0.57215(17) 0.0449(18) Uani 1 1 d G . .
H64 H 0.3287 0.3822 0.5476 0.054 Uiso 1 1 calc R . .
C65 C 0.2226(3) 0.34589(19) 0.56374(15) 0.0457(18) Uani 1 1 d G . .
H65 H 0.1848 0.3538 0.5334 0.055 Uiso 1 1 calc R . .
C66 C 0.19133(19) 0.31695(18) 0.59905(17) 0.0432(18) Uani 1 1 d G . .
H66 H 0.1331 0.3055 0.5927 0.052 Uiso 1 1 calc R . .
N3 N 0.2643(3) 0.13872(16) 0.78895(14) 0.0404(14) Uani 1 1 d G . .
C67 C 0.2483(3) 0.08052(15) 0.78634(15) 0.0498(19) Uani 1 1 d G . .
H67 H 0.2470 0.0559 0.7552 0.060 Uiso 1 1 calc R . .
C68 C 0.2339(3) 0.05884(14) 0.83095(19) 0.0456(18) Uani 1 1 d G . .
H68 H 0.2233 0.0193 0.8295 0.055 Uiso 1 1 calc R . .
C69 C 0.2350(3) 0.0946(2) 0.87753(16) 0.058(2) Uani 1 1 d G . .
H69 H 0.2262 0.0795 0.9074 0.069 Uiso 1 1 calc R . .
C70 C 0.2498(3) 0.15424(19) 0.87880(15) 0.055(2) Uani 1 1 d G . .
H70 H 0.2501 0.1793 0.9093 0.067 Uiso 1 1 calc R . .
C71 C 0.2643(3) 0.17527(13) 0.83256(17) 0.0426(17) Uani 1 1 d G . .
N4 N 0.2341(3) 0.25808(17) 0.79412(15) 0.0475(15) Uani 1 1 d G . .
C72 C 0.2853(3) 0.23710(14) 0.83415(18) 0.051(2) Uani 1 1 d G . .
C73 C 0.3511(3) 0.2738(2) 0.87534(17) 0.058(2) Uani 1 1 d G . .
H73 H 0.3853 0.2591 0.9023 0.070 Uiso 1 1 calc R . .
C74 C 0.3676(3) 0.33329(19) 0.87739(19) 0.078(3) Uani 1 1 d G . .
H74 H 0.4115 0.3584 0.9059 0.094 Uiso 1 1 calc R . .
C75 C 0.3156(4) 0.35430(14) 0.8348(2) 0.070(3) Uani 1 1 d G . .
H75 H 0.3266 0.3934 0.8343 0.084 Uiso 1 1 calc R . .
C76 C 0.2481(3) 0.31615(19) 0.79387(18) 0.058(2) Uani 1 1 d G . .
H76 H 0.2126 0.3297 0.7666 0.069 Uiso 1 1 calc R . .
N5 N 0.6066(4) 0.6746(2) 0.7572(2) 0.070(2) Uani 1 1 d G . .
C77 C 0.5567(4) 0.6274(3) 0.7684(2) 0.080(3) Uani 1 1 d G . .
H77 H 0.5160 0.6328 0.7851 0.096 Uiso 1 1 calc R . .
C78 C 0.5668(5) 0.5730(3) 0.7551(3) 0.122(5) Uani 1 1 d G . .
H78 H 0.5346 0.5415 0.7633 0.147 Uiso 1 1 calc R . .
C79 C 0.6263(6) 0.5668(3) 0.7292(3) 0.153(8) Uani 1 1 d G . .
H79 H 0.6351 0.5303 0.7213 0.183 Uiso 1 1 calc R . .
C80 C 0.6757(4) 0.6138(4) 0.7138(2) 0.125(6) Uani 1 1 d G . .
H80 H 0.7140 0.6093 0.6947 0.150 Uiso 1 1 calc R . .
C81 C 0.6592(4) 0.6699(3) 0.7316(2) 0.084(3) Uani 1 1 d G . .
N6 N 0.6694(3) 0.7585(3) 0.6926(2) 0.095(3) Uani 1 1 d G . .
C82 C 0.7095(4) 0.7197(3) 0.7197(3) 0.093(4) Uani 1 1 d G . .
C83 C 0.7958(4) 0.7300(4) 0.7378(3) 0.166(8) Uani 1 1 d G . .
H83 H 0.8240 0.7053 0.7561 0.199 Uiso 1 1 calc R . .
C84 C 0.8362(3) 0.7778(5) 0.7274(3) 0.139(7) Uani 1 1 d G . .
H84 H 0.8951 0.7849 0.7390 0.167 Uiso 1 1 calc R . .
C85 C 0.8040(5) 0.8174(4) 0.7025(3) 0.131(6) Uani 1 1 d G . .
H85 H 0.8386 0.8503 0.6980 0.157 Uiso 1 1 calc R . .
C86 C 0.7066(5) 0.8055(3) 0.6818(2) 0.101(4) Uani 1 1 d G . .
H86 H 0.6775 0.8298 0.6634 0.121 Uiso 1 1 calc R . .
N7 N 0.6692(2) 0.85437(19) 0.82765(16) 0.0420(14) Uani 1 1 d G . .
C87 C 0.7230(3) 0.82364(17) 0.85123(18) 0.054(2) Uani 1 1 d G . .
H87 H 0.7035 0.7883 0.8597 0.065 Uiso 1 1 calc R . .
C88 C 0.8122(3) 0.8484(2) 0.8626(2) 0.060(2) Uani 1 1 d G . .
H88 H 0.8512 0.8280 0.8779 0.073 Uiso 1 1 calc R . .
C89 C 0.8408(2) 0.9001(2) 0.8516(2) 0.063(2) Uani 1 1 d G . .
H89 H 0.8986 0.9161 0.8603 0.075 Uiso 1 1 calc R . .
C90 C 0.7819(3) 0.92897(18) 0.8271(2) 0.060(2) Uani 1 1 d G . .
H90 H 0.8002 0.9645 0.8185 0.072 Uiso 1 1 calc R . .
C91 C 0.6989(3) 0.90641(18) 0.81577(18) 0.0492(19) Uani 1 1 d G . .
N8 N 0.5781(3) 0.91153(16) 0.74105(19) 0.0501(16) Uani 1 1 d G . .
C92 C 0.6337(3) 0.9361(2) 0.78968(19) 0.057(2) Uani 1 1 d G . .
C93 C 0.6351(3) 0.9927(2) 0.81343(18) 0.062(2) Uani 1 1 d G . .
H93 H 0.6749 1.0112 0.8471 0.074 Uiso 1 1 calc R . .
C94 C 0.5765(4) 1.01974(17) 0.7857(3) 0.079(3) Uani 1 1 d G . .
H94 H 0.5765 1.0566 0.8013 0.095 Uiso 1 1 calc R . .
C95 C 0.5155(3) 0.9925(2) 0.7333(2) 0.073(3) Uani 1 1 d G . .
H95 H 0.4764 1.0104 0.7137 0.088 Uiso 1 1 calc R . .
C96 C 0.5197(3) 0.9361(2) 0.71381(17) 0.061(2) Uani 1 1 d G . .
H96 H 0.4802 0.9154 0.6808 0.073 Uiso 1 1 calc R . .
N11 N 0.3468(2) 0.66727(17) 0.65591(16) 0.0387(13) Uani 1 1 d G . .
C97 C 0.3020(3) 0.63881(18) 0.68473(15) 0.0483(19) Uani 1 1 d G . .
H97 H 0.3305 0.6312 0.7184 0.058 Uiso 1 1 calc R . .
C98 C 0.2126(3) 0.62052(19) 0.6643(2) 0.057(2) Uani 1 1 d G . .
H98 H 0.1825 0.6013 0.6845 0.069 Uiso 1 1 calc R . .
C99 C 0.1702(2) 0.6314(2) 0.6141(2) 0.060(2) Uani 1 1 d G . .
H99 H 0.1113 0.6196 0.6003 0.072 Uiso 1 1 calc R . .
C100 C 0.2171(3) 0.6606(2) 0.58361(16) 0.057(2) Uani 1 1 d G . .
H100 H 0.1892 0.6676 0.5495 0.069 Uiso 1 1 calc R . .
C101 C 0.3083(3) 0.67934(18) 0.60610(16) 0.0437(18) Uani 1 1 d G . .
N12 N 0.4108(3) 0.76021(17) 0.59993(13) 0.0444(15) Uani 1 1 d G . .
C102 C 0.3571(3) 0.70811(17) 0.57576(17) 0.0398(17) Uani 1 1 d G . .
C103 C 0.3488(3) 0.68631(16) 0.52129(17) 0.054(2) Uani 1 1 d G . .
H103 H 0.3110 0.6513 0.5032 0.065 Uiso 1 1 calc R . .
C104 C 0.3969(3) 0.7169(2) 0.49449(14) 0.054(2) Uani 1 1 d G . .
H104 H 0.3917 0.7025 0.4582 0.065 Uiso 1 1 calc R . .
C105 C 0.4537(3) 0.7698(2) 0.52188(19) 0.059(2) Uani 1 1 d G . .
H105 H 0.4865 0.7903 0.5038 0.071 Uiso 1 1 calc R . .
C106 C 0.4611(3) 0.79152(16) 0.57517(19) 0.053(2) Uani 1 1 d G . .
H106 H 0.4989 0.8263 0.5939 0.064 Uiso 1 1 calc R . .
N9 N 0.4213(3) 0.74614(17) 0.82882(13) 0.0416(14) Uani 1 1 d G . .
C107 C 0.4781(2) 0.74188(19) 0.87460(17) 0.0500(19) Uani 1 1 d G . .
H107 H 0.5250 0.7281 0.8727 0.060 Uiso 1 1 calc R . .
C108 C 0.4670(3) 0.7584(2) 0.92602(14) 0.060(2) Uani 1 1 d G . .
H108 H 0.5049 0.7545 0.9584 0.072 Uiso 1 1 calc R . .
C109 C 0.3988(3) 0.7802(2) 0.92646(14) 0.058(2) Uani 1 1 d G . .
H109 H 0.3899 0.7911 0.9599 0.069 Uiso 1 1 calc R . .
C110 C 0.3429(3) 0.7867(2) 0.87916(19) 0.0507(19) Uani 1 1 d G . .
H110 H 0.2964 0.8013 0.8803 0.061 Uiso 1 1 calc R . .
C111 C 0.3567(2) 0.77111(19) 0.82981(14) 0.0426(17) Uani 1 1 d G . .
N10 N 0.32731(19) 0.80134(16) 0.74123(16) 0.0358(13) Uani 1 1 d G . .
C112 C 0.2977(2) 0.77245(19) 0.77556(14) 0.0413(17) Uani 1 1 d G . .
C113 C 0.2099(3) 0.7485(2) 0.76259(18) 0.0487(19) Uani 1 1 d G . .
H113 H 0.1890 0.7295 0.7870 0.058 Uiso 1 1 calc R . .
C114 C 0.15499(19) 0.7534(2) 0.7131(2) 0.063(2) Uani 1 1 d G . .
H114 H 0.0969 0.7380 0.7038 0.076 Uiso 1 1 calc R . .
C115 C 0.1899(3) 0.7824(2) 0.67723(16) 0.053(2) Uani 1 1 d G . .
H115 H 0.1547 0.7852 0.6433 0.063 Uiso 1 1 calc R . .
C116 C 0.2751(3) 0.80637(18) 0.69220(15) 0.0478(19) Uani 1 1 d G . .
H116 H 0.2974 0.8262 0.6689 0.057 Uiso 1 1 calc R . .
C117 C 0.8013(14) 0.3832(10) 0.8630(7) 0.116(12) Uiso 0.33 1 d PGD . .
C118 C 0.7517(16) 0.4139(9) 0.8496(9) 0.102(11) Uiso 0.33 1 d PGD . .
C119 C 0.7105(15) 0.4237(10) 0.7997(12) 0.123(13) Uiso 0.33 1 d PGD . .
C120 C 0.7027(15) 0.3743(12) 0.7618(8) 0.108(11) Uiso 0.33 1 d PGD . .
C121 C 0.7546(17) 0.3356(10) 0.7726(8) 0.30(4) Uiso 0.33 1 d PGD . .
N13 N 0.8046(14) 0.3342(9) 0.8248(11) 0.101(9) Uiso 0.33 1 d PGD . .
N14 N 0.8369(9) 0.2926(8) 0.7179(7) 0.082(7) Uiso 0.33 1 d PGD . .
C122 C 0.7684(11) 0.2940(7) 0.7269(6) 0.145(16) Uiso 0.33 1 d PGD . .
C123 C 0.6739(9) 0.2654(8) 0.6864(8) 0.074(8) Uiso 0.33 1 d PGD . .
C124 C 0.6818(8) 0.2232(6) 0.6393(7) 0.096(10) Uiso 0.33 1 d PGD . .
C125 C 0.7614(11) 0.2329(8) 0.6166(6) 0.061(7) Uiso 0.33 1 d PGD . .
C126 C 0.8402(8) 0.2569(8) 0.6764(8) 0.125(13) Uiso 0.33 1 d PGD . .
O1 O 0.2342(3) 0.53643(19) 0.50795(19) 0.0444(12) Uani 1 1 d . . .
O2 O 0.1147(3) 0.4286(2) 0.4355(2) 0.0521(13) Uani 1 1 d . . .
O3 O 0.2229(3) 0.3922(2) 0.3980(2) 0.0518(13) Uani 1 1 d . . .
O4 O 0.3342(3) 0.4757(2) 0.46989(19) 0.0451(12) Uani 1 1 d . . .
O5 O 0.3666(4) 0.4714(4) 0.7487(3) 0.100(2) Uani 1 1 d . . .
O6 O 0.2462(4) 0.5078(3) 0.7518(2) 0.0775(18) Uani 1 1 d . . .
O7 O 0.2302(5) 0.4100(3) 0.7153(2) 0.086(2) Uani 1 1 d . . .
O8 O -0.0138(3) 0.2790(2) 0.5973(2) 0.0600(15) Uani 1 1 d . . .
O9 O -0.1456(3) 0.2996(2) 0.5482(2) 0.0651(16) Uani 1 1 d . . .
O10 O -0.0991(3) 0.2186(2) 0.5115(2) 0.0656(16) Uani 1 1 d . . .
O11 O 0.3008(3) 0.1959(2) 0.5339(2) 0.0626(15) Uani 1 1 d . . .
O12 O 0.1969(4) 0.1362(2) 0.4544(3) 0.0743(17) Uani 1 1 d . . .
O13 O 0.3454(4) 0.1641(2) 0.4582(3) 0.0777(18) Uani 1 1 d . . .
O14 O 0.5817(4) 0.3604(3) 0.6332(3) 0.104(3) Uani 1 1 d . . .
O15 O 0.6777(4) 0.4033(3) 0.5905(3) 0.088(2) Uani 1 1 d . . .
O16 O 0.6611(4) 0.4600(3) 0.6666(3) 0.112(3) Uani 1 1 d . . .
O17 O 0.3690(3) -0.0498(2) 0.9726(2) 0.0570(14) Uani 1 1 d . . .
O18 O 0.2406(3) -0.1023(2) 0.8798(2) 0.0558(14) Uani 1 1 d . . .
O19 O 0.1209(4) -0.0749(2) 0.9094(2) 0.0678(16) Uani 1 1 d . . .
O20 O 0.2225(4) -0.0153(2) 1.0005(2) 0.0706(17) Uani 1 1 d . . .
O21 O 0.5880(4) 0.1591(3) 0.9013(4) 0.110(3) Uani 1 1 d . . .
O22 O 0.5024(5) 0.2097(2) 0.9415(3) 0.093(2) Uani 1 1 d . . .
O23 O 0.4484(4) 0.1598(2) 0.8473(2) 0.0712(17) Uani 1 1 d . . .
O24 O 0.3166(4) -0.0709(2) 0.6499(2) 0.0676(16) Uani 1 1 d . . .
O25 O 0.2881(4) 0.0189(2) 0.6797(2) 0.0711(17) Uani 1 1 d . . .
O26 O 0.1712(4) -0.0613(3) 0.6271(2) 0.086(2) Uani 1 1 d . . .
O27 O -0.0904(5) 0.0267(3) 0.7055(3) 0.108(3) Uani 1 1 d . . .
O28 O -0.1252(5) 0.0719(4) 0.7826(3) 0.116(3) Uani 1 1 d . . .
O29 O 0.0055(4) 0.1116(3) 0.7690(3) 0.093(2) Uani 1 1 d . . .
O30 O 0.2099(6) 0.2424(3) 0.9674(3) 0.112(3) Uani 1 1 d . . .
O31 O 0.1904(5) 0.2458(3) 1.0541(3) 0.111(3) Uani 1 1 d . . .
O32 O 0.3289(6) 0.2608(3) 1.0468(4) 0.147(4) Uani 1 1 d . . .
O33 O 0.1679(3) 0.2233(2) 0.75485(19) 0.0466(12) Uani 1 1 d . . .
O34 O 0.2828(3) 0.15867(18) 0.74686(18) 0.0411(11) Uani 1 1 d . . .
O35 O 0.3295(3) 0.21257(19) 0.66892(19) 0.0438(12) Uani 1 1 d . . .
O36 O 0.2154(3) 0.27806(19) 0.67742(17) 0.0381(11) Uani 1 1 d . . .
O37 O 0.6014(3) 0.7271(2) 0.77727(19) 0.0544(14) Uani 1 1 d . . .
O38 O 0.5849(3) 0.7470(3) 0.6732(2) 0.0645(16) Uani 1 1 d . . .
O39 O 0.5866(3) 0.8342(2) 0.81823(19) 0.0455(12) Uani 1 1 d . . .
O40 O 0.5796(3) 0.8599(2) 0.7171(2) 0.0536(13) Uani 1 1 d . . .
O41 O 0.4110(3) 0.78446(19) 0.64943(19) 0.0460(12) Uani 1 1 d . . .
O42 O 0.4297(3) 0.68163(19) 0.67505(18) 0.0416(11) Uani 1 1 d . . .
O43 O 0.4281(3) 0.72366(19) 0.78102(19) 0.0437(12) Uani 1 1 d . . .
O44 O 0.4103(3) 0.82757(18) 0.75511(19) 0.0428(12) Uani 1 1 d . . .
O45 O 0.0983(3) 0.1022(2) 0.6953(2) 0.0565(14) Uani 1 1 d . . .
O46 O 0.0442(3) 0.1887(2) 0.6380(2) 0.0559(14) Uani 1 1 d . . .
O47 O 0.2088(3) 0.0936(2) 0.6277(2) 0.0573(14) Uani 1 1 d . . .
O48 O 0.1674(3) 0.1858(2) 0.57831(18) 0.0486(12) Uani 1 1 d . . .
O49 O 0.5687(10) 0.1456(6) 0.7176(7) 0.110(5) Uani 0.50 1 d P . .
O50 O 0.4133(4) 0.1414(3) 0.6143(4) 0.113(3) Uani 1 1 d . . .
O51 O 0.4750(5) 0.2476(4) 0.5952(3) 0.121(3) Uani 1 1 d . . .
O52 O 0.9161(13) 0.3205(11) 0.7592(9) 0.128(9) Uiso 0.33 1 d PD . .
O53 O 0.8325(16) 0.2863(10) 0.8348(11) 0.126(9) Uiso 0.33 1 d PD . .
O54 O 1.0154(7) 0.2401(4) 0.7578(4) 0.020(2) Uiso 0.33 1 d P . .
O55 O 1.0497(9) 0.2054(6) 0.8590(6) 0.047(4) Uiso 0.33 1 d P . .
O56 O 0.8999(12) 0.2036(8) 0.7935(7) 0.076(5) Uiso 0.33 1 d P . .
O57 O 1.0890(17) 0.3495(12) 0.8304(11) 0.128(9) Uiso 0.33 1 d P . .
O58 O 0.9625(18) 0.2660(12) 0.9153(12) 0.141(10) Uiso 0.33 1 d P . .
O59 O 0.9909(19) 0.3795(13) 0.8785(12) 0.150(10) Uiso 0.33 1 d P . .
O60 O 0.4384(5) 1.0964(3) 0.7515(4) 0.125(3) 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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 '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'
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
O36 Tb1 O34 109.93(15) . .
O36 Tb1 O47 142.70(17) . .
O34 Tb1 O47 81.20(16) . .
O36 Tb1 O33 71.60(16) . .
O34 Tb1 O33 71.78(16) . .
O47 Tb1 O33 143.46(17) . .
O36 Tb1 O48 78.55(15) . .
O34 Tb1 O48 141.22(17) . .
O47 Tb1 O48 72.16(17) . .
O33 Tb1 O48 142.82(17) . .
O36 Tb1 O35 71.81(16) . .
O34 Tb1 O35 71.26(16) . .
O47 Tb1 O35 79.11(17) . .
O33 Tb1 O35 113.34(16) . .
O48 Tb1 O35 76.32(16) . .
O36 Tb1 O45 141.60(17) . .
O34 Tb1 O45 78.39(16) . .
O47 Tb1 O45 74.55(19) . .
O33 Tb1 O45 76.25(17) . .
O48 Tb1 O45 119.11(17) . .
O35 Tb1 O45 142.30(17) . .
O36 Tb1 O46 81.08(16) . .
O34 Tb1 O46 142.71(17) . .
O47 Tb1 O46 112.06(18) . .
O33 Tb1 O46 78.92(17) . .
O48 Tb1 O46 74.94(17) . .
O35 Tb1 O46 143.68(16) . .
O45 Tb1 O46 72.54(17) . .
O37 Tb2 O41 149.56(16) . .
O37 Tb2 O43 78.42(18) . .
O41 Tb2 O43 110.01(16) . .
O37 Tb2 O40 108.14(19) . .
O41 Tb2 O40 79.09(17) . .
O43 Tb2 O40 150.91(17) . .
O37 Tb2 O44 135.92(17) . .
O41 Tb2 O44 72.59(16) . .
O43 Tb2 O44 70.46(16) . .
O40 Tb2 O44 87.16(17) . .
O37 Tb2 O39 71.54(16) . .
O41 Tb2 O39 136.63(16) . .
O43 Tb2 O39 85.66(15) . .
O40 Tb2 O39 70.54(16) . .
O44 Tb2 O39 75.63(16) . .
O37 Tb2 O42 86.07(16) . .
O41 Tb2 O42 69.80(15) . .
O43 Tb2 O42 72.63(16) . .
O40 Tb2 O42 134.98(16) . .
O44 Tb2 O42 112.31(15) . .
O39 Tb2 O42 151.63(16) . .
O37 Tb2 O38 70.77(19) . .
O41 Tb2 O38 83.77(18) . .
O43 Tb2 O38 133.59(19) . .
O40 Tb2 O38 73.6(2) . .
O44 Tb2 O38 152.02(19) . .
O39 Tb2 O38 114.95(16) . .
O42 Tb2 O38 71.46(17) . .
O56 Tb3 O57 143.2(9) . .
O56 Tb3 O58 88.8(9) . .
O57 Tb3 O58 124.3(10) . .
O56 Tb3 O52 85.9(7) . .
O57 Tb3 O52 79.5(9) . .
O58 Tb3 O52 137.2(10) . .
O56 Tb3 O54 65.4(6) . .
O57 Tb3 O54 78.1(8) . .
O58 Tb3 O54 140.6(8) . .
O52 Tb3 O54 73.1(7) . .
O56 Tb3 O59 143.4(9) . .
O57 Tb3 O59 66.2(10) . .
O58 Tb3 O59 80.0(10) . .
O52 Tb3 O59 79.4(10) . .
O54 Tb3 O59 138.2(8) . .
O56 Tb3 O55 69.1(6) . .
O57 Tb3 O55 103.3(8) . .
O58 Tb3 O55 72.7(8) . .
O52 Tb3 O55 141.8(7) . .
O54 Tb3 O55 70.4(4) . .
O59 Tb3 O55 137.2(8) . .
O56 Tb3 O53 70.2(7) . .
O57 Tb3 O53 132.9(9) . .
O58 Tb3 O53 68.3(9) . .
O52 Tb3 O53 70.0(8) . .
O54 Tb3 O53 123.1(6) . .
O59 Tb3 O53 73.3(9) . .
O55 Tb3 O53 123.0(6) . .
O49 Na O50 95.3(5) . .
O49 Na C124 109.8(6) . .
O50 Na C124 151.7(5) . .
O49 Na C123 90.6(6) . .
O50 Na C123 136.5(4) . .
C124 Na C123 34.78(18) . .
O49 Na O51 130.3(5) . .
O50 Na O51 65.5(3) . .
C124 Na O51 87.7(5) . .
C123 Na O51 78.0(5) . .
O7 S1 O5 110.9(5) . .
O7 S1 O6 111.9(4) . .
O5 S1 O6 113.2(4) . .
O7 S1 C2 106.7(3) . .
O5 S1 C2 108.0(3) . .
O6 S1 C2 105.8(3) . .
O9 S2 O10 113.7(3) . .
O9 S2 O8 112.7(4) . .
O10 S2 O8 110.5(3) . .
O9 S2 C9 105.4(3) . .
O10 S2 C9 106.8(3) . .
O8 S2 C9 107.3(3) . .
O13 S3 O12 117.4(4) . .
O13 S3 O11 109.7(4) . .
O12 S3 O11 108.6(4) . .
O13 S3 C17 106.5(3) . .
O12 S3 C17 107.5(3) . .
O11 S3 C17 106.6(3) . .
O16 S4 O15 111.5(4) . .
O16 S4 O14 115.4(5) . .
O15 S4 O14 109.2(5) . .
O16 S4 C23 108.2(3) . .
O15 S4 C23 106.7(3) . .
O14 S4 C23 105.4(3) . .
O23 S5 O21 111.6(5) . .
O23 S5 O22 112.2(4) . .
O21 S5 O22 113.3(5) . .
O23 S5 C30 107.6(3) . .
O21 S5 C30 104.4(3) . .
O22 S5 C30 107.1(3) . .
O26 S6 O24 114.0(4) . .
O26 S6 O25 111.5(4) . .
O24 S6 O25 109.6(4) . .
O26 S6 C37 108.0(3) . .
O24 S6 C37 107.8(3) . .
O25 S6 C37 105.5(3) . .
O28 S7 O27 114.4(5) . .
O28 S7 O29 110.6(5) . .
O27 S7 O29 110.4(5) . .
O28 S7 C45 106.9(4) . .
O27 S7 C45 107.2(4) . .
O29 S7 C45 107.0(3) . .
O30 S8 O32 114.2(6) . .
O30 S8 O31 111.2(5) . .
O32 S8 O31 112.3(6) . .
O30 S8 C52 107.2(4) . .
O32 S8 C52 105.2(4) . .
O31 S8 C52 106.1(4) . .
C6 C1 C2 120.9 . .
C6 C1 H1 119.6 . .
C2 C1 H1 119.6 . .
C3 C2 C1 119.8 . .
C3 C2 S1 120.3(3) . .
C1 C2 S1 119.9(3) . .
C2 C3 C4 120.9 . .
C2 C3 H3 119.5 . .
C4 C3 H3 119.5 . .
C3 C4 C5 118.1 . .
C3 C4 C7 120.3(4) . .
C5 C4 C7 121.6(4) . .
O1 C5 C6 120.1(3) . .
O1 C5 C4 117.1(3) . .
C6 C5 C4 122.7 . .
C5 C6 C1 117.5 . .
C5 C6 C28 122.9(4) . .
C1 C6 C28 119.5(4) . .
C13 C7 C4 111.3(5) . .
C13 C7 H7A 109.4 . .
C4 C7 H7A 109.4 . .
C13 C7 H7B 109.4 . .
C4 C7 H7B 109.4 . .
H7A C7 H7B 108.0 . .
C9 C8 C13 119.4 . .
C9 C8 H8 120.3 . .
C13 C8 H8 120.3 . .
C10 C9 C8 121.5 . .
C10 C9 S2 119.9(3) . .
C8 C9 S2 118.2(3) . .
C9 C10 C11 120.7 . .
C9 C10 H10 119.7 . .
C11 C10 H10 119.7 . .
C12 C11 C10 118.4 . .
C12 C11 C14 122.2(4) . .
C10 C11 C14 119.3(4) . .
O2 C12 C11 122.0(4) . .
O2 C12 C13 116.9(4) . .
C11 C12 C13 121.1 . .
C8 C13 C12 118.9 . .
C8 C13 C7 121.5(4) . .
C12 C13 C7 119.4(4) . .
C15 C14 C11 112.1(5) . .
C15 C14 H14A 109.2 . .
C11 C14 H14A 109.2 . .
C15 C14 H14B 109.2 . .
C11 C14 H14B 109.2 . .
H14A C14 H14B 107.9 . .
C16 C15 C20 118.3 . .
C16 C15 C14 118.8(4) . .
C20 C15 C14 122.9(4) . .
C15 C16 C17 120.9 . .
C15 C16 H16 119.6 . .
C17 C16 H16 119.6 . .
C18 C17 C16 120.1 . .
C18 C17 S3 119.7(3) . .
C16 C17 S3 120.1(3) . .
C17 C18 C19 119.7 . .
C17 C18 H18 120.2 . .
C19 C18 H18 120.2 . .
C20 C19 C18 120.1 . .
C20 C19 C21 122.4(4) . .
C18 C19 C21 117.4(4) . .
O3 C20 C19 119.0(4) . .
O3 C20 C15 120.0(4) . .
C19 C20 C15 121.0 . .
C19 C21 C27 111.0(5) . .
C19 C21 H21A 109.4 . .
C27 C21 H21A 109.4 . .
C19 C21 H21B 109.4 . .
C27 C21 H21B 109.4 . .
H21A C21 H21B 108.0 . .
C27 C22 C23 119.4 . .
C27 C22 H22 120.3 . .
C23 C22 H22 120.3 . .
C24 C23 C22 121.3 . .
C24 C23 S4 120.5(2) . .
C22 C23 S4 118.2(2) . .
C23 C24 C25 119.5 . .
C23 C24 H24 120.3 . .
C25 C24 H24 120.3 . .
C24 C25 C26 117.5 . .
C24 C25 C28 119.5(4) . .
C26 C25 C28 123.0(4) . .
O4 C26 C27 121.9(3) . .
O4 C26 C25 115.7(3) . .
C27 C26 C25 122.4 . .
C22 C27 C26 119.8 . .
C22 C27 C21 118.6(4) . .
C26 C27 C21 121.6(4) . .
C6 C28 C25 111.0(5) . .
C6 C28 H28A 109.4 . .
C25 C28 H28A 109.4 . .
C6 C28 H28B 109.4 . .
C25 C28 H28B 109.4 . .
H28A C28 H28B 108.0 . .
C34 C29 C30 120.3 . .
C34 C29 H29 119.8 . .
C30 C29 H29 119.8 . .
C31 C30 C29 118.2 . .
C31 C30 S5 121.8(3) . .
C29 C30 S5 119.9(3) . .
C32 C31 C30 121.2 . .
C32 C31 H31 119.4 . .
C30 C31 H31 119.4 . .
C31 C32 C33 120.9 . .
C31 C32 C35 118.9(4) . .
C33 C32 C35 120.1(4) . .
O17 C33 C34 118.7(4) . .
O17 C33 C32 120.8(4) . .
C34 C33 C32 120.4 . .
C33 C34 C29 118.8 . .
C33 C34 C56 124.8(5) . .
C29 C34 C56 116.4(5) . .
C41 C35 C32 110.3(5) . .
C41 C35 H35A 109.6 . .
C32 C35 H35A 109.6 . .
C41 C35 H35B 109.6 . .
C32 C35 H35B 109.6 . .
H35A C35 H35B 108.1 . .
C37 C36 C41 118.7 . .
C37 C36 H36 120.6 . .
C41 C36 H36 120.6 . .
C36 C37 C38 120.4 . .
C36 C37 S6 118.0(3) . .
C38 C37 S6 121.7(3) . .
C39 C38 C37 120.9 . .
C39 C38 H38 119.5 . .
C37 C38 H38 119.5 . .
C40 C39 C38 118.9 . .
C40 C39 C42 123.0(5) . .
C38 C39 C42 118.1(5) . .
C39 C40 O18 122.5(4) . .
C39 C40 C41 123.1 . .
O18 C40 C41 114.4(4) . .
C40 C41 C36 117.9 . .
C40 C41 C35 123.4(4) . .
C36 C41 C35 118.4(4) . .
C39 C42 C43 111.4(5) . .
C39 C42 H42A 109.4 . .
C43 C42 H42A 109.4 . .
C39 C42 H42B 109.4 . .
C43 C42 H42B 109.4 . .
H42A C42 H42B 108.0 . .
C48 C43 C44 120.5 . .
C48 C43 C42 121.2(5) . .
C44 C43 C42 118.2(5) . .
C45 C44 C43 119.3 . .
C45 C44 H44 120.3 . .
C43 C44 H44 120.3 . .
C44 C45 C46 120.1 . .
C44 C45 S7 121.7(4) . .
C46 C45 S7 118.2(4) . .
C47 C46 C45 120.6 . .
C47 C46 H46 119.7 . .
C45 C46 H46 119.7 . .
C46 C47 C48 118.7 . .
C46 C47 C49 118.2(5) . .
C48 C47 C49 123.1(5) . .
O19 C48 C43 121.1(5) . .
O19 C48 C47 118.3(5) . .
C43 C48 C47 120.6 . .
C50 C49 C47 112.4(6) . .
C50 C49 H49A 109.1 . .
C47 C49 H49A 109.1 . .
C50 C49 H49B 109.1 . .
C47 C49 H49B 109.1 . .
H49A C49 H49B 107.9 . .
C51 C50 C55 117.7 . .
C51 C50 C49 120.0(5) . .
C55 C50 C49 122.3(5) . .
C50 C51 C52 121.0 . .
C50 C51 H51 119.5 . .
C52 C51 H51 119.5 . .
C53 C52 C51 118.1 . .
C53 C52 S8 123.1(4) . .
C51 C52 S8 118.8(4) . .
C52 C53 C54 124.9 . .
C52 C53 H53 117.5 . .
C54 C53 H53 117.5 . .
C53 C54 C55 117.3 . .
C53 C54 C56 123.7(5) . .
C55 C54 C56 118.8(5) . .
O20 C55 C50 120.0(5) . .
O20 C55 C54 119.2(5) . .
C50 C55 C54 120.9 . .
C34 C56 C54 107.7(5) . .
C34 C56 H56A 110.2 . .
C54 C56 H56A 110.2 . .
C34 C56 H56B 110.2 . .
C54 C56 H56B 110.2 . .
H56A C56 H56B 108.5 . .
O35 N1 C57 118.6(3) . .
O35 N1 C61 119.4(3) . .
C57 N1 C61 122.0 . .
N1 C57 C58 119.7 . .
N1 C57 H57 120.1 . .
C58 C57 H57 120.1 . .
C59 C58 C57 120.2 . .
C59 C58 H58 119.9 . .
C57 C58 H58 119.9 . .
C58 C59 C60 119.2 . .
C58 C59 H59 120.4 . .
C60 C59 H59 120.4 . .
C61 C60 C59 118.9 . .
C61 C60 H60 120.6 . .
C59 C60 H60 120.6 . .
N1 C61 C60 119.6 . .
N1 C61 C62 118.4(3) . .
C60 C61 C62 122.0(3) . .
O36 N2 C62 121.7(3) . .
O36 N2 C66 118.0(3) . .
C62 N2 C66 120.3 . .
N2 C62 C63 121.0 . .
N2 C62 C61 119.6(3) . .
C63 C62 C61 119.3(3) . .
C62 C63 C64 120.0 . .
C62 C63 H63 120.0 . .
C64 C63 H63 120.0 . .
C65 C64 C63 117.6 . .
C65 C64 H64 121.2 . .
C63 C64 H64 121.2 . .
C64 C65 C66 121.6 . .
C64 C65 H65 119.2 . .
C66 C65 H65 119.2 . .
C65 C66 N2 119.4 . .
C65 C66 H66 120.3 . .
N2 C66 H66 120.3 . .
O34 N3 C71 120.2(3) . .
O34 N3 C67 117.6(3) . .
C71 N3 C67 122.2 . .
N3 C67 C68 118.9 . .
N3 C67 H67 120.6 . .
C68 C67 H67 120.6 . .
C69 C68 C67 121.5 . .
C69 C68 H68 119.2 . .
C67 C68 H68 119.2 . .
C68 C69 C70 118.6 . .
C68 C69 H69 120.7 . .
C70 C69 H69 120.7 . .
C69 C70 C71 118.7 . .
C69 C70 H70 120.7 . .
C71 C70 H70 120.7 . .
N3 C71 C70 120.1 . .
N3 C71 C72 119.9(3) . .
C70 C71 C72 119.9(3) . .
O33 N4 C72 121.3(4) . .
O33 N4 C76 117.5(4) . .
C72 N4 C76 121.2 . .
C73 C72 N4 120.3 . .
C73 C72 C71 121.8(3) . .
N4 C72 C71 117.8(3) . .
C72 C73 C74 120.8 . .
C72 C73 H73 119.6 . .
C74 C73 H73 119.6 . .
C73 C74 C75 118.3 . .
C73 C74 H74 120.9 . .
C75 C74 H74 120.9 . .
C76 C75 C74 119.8 . .
C76 C75 H75 120.1 . .
C74 C75 H75 120.1 . .
N4 C76 C75 119.5 . .
N4 C76 H76 120.2 . .
C75 C76 H76 120.2 . .
C81 N5 O37 119.1(5) . .
C81 N5 C77 122.8 . .
O37 N5 C77 118.0(5) . .
C78 C77 N5 120.9 . .
C78 C77 H77 119.5 . .
N5 C77 H77 119.5 . .
C77 C78 C79 117.5 . .
C77 C78 H78 121.2 . .
C79 C78 H78 121.2 . .
C78 C79 C80 123.6 . .
C78 C79 H79 118.2 . .
C80 C79 H79 118.2 . .
C79 C80 C81 112.7 . .
C79 C80 H80 123.6 . .
C81 C80 H80 123.6 . .
N5 C81 C82 121.7(6) . .
N5 C81 C80 122.3 . .
C82 C81 C80 116.0(6) . .
C86 N6 O38 113.4(6) . .
C86 N6 C82 126.3 . .
O38 N6 C82 120.3(6) . .
C83 C82 N6 120.7 . .
C83 C82 C81 119.2(6) . .
N6 C82 C81 120.0(6) . .
C84 C83 C82 114.8 . .
C84 C83 H83 122.6 . .
C82 C83 H83 122.6 . .
C83 C84 C85 128.9 . .
C83 C84 H84 115.5 . .
C85 C84 H84 115.5 . .
C84 C85 C86 116.1 . .
C84 C85 H85 121.9 . .
C86 C85 H85 121.9 . .
N6 C86 C85 113.1 . .
N6 C86 H86 123.4 . .
C85 C86 H86 123.4 . .
O39 N7 C87 118.7(4) . .
O39 N7 C91 120.2(4) . .
C87 N7 C91 121.0 . .
N7 C87 C88 116.6 . .
N7 C87 H87 121.7 . .
C88 C87 H87 121.7 . .
C89 C88 C87 121.8 . .
C89 C88 H88 119.1 . .
C87 C88 H88 119.1 . .
C88 C89 C90 118.3 . .
C88 C89 H89 120.9 . .
C90 C89 H89 120.9 . .
C91 C90 C89 120.7 . .
C91 C90 H90 119.7 . .
C89 C90 H90 119.7 . .
C90 C91 N7 121.6 . .
C90 C91 C92 122.4(4) . .
N7 C91 C92 116.0(4) . .
C92 N8 O40 119.6(4) . .
C92 N8 C96 123.3 . .
O40 N8 C96 117.0(4) . .
N8 C92 C93 119.2 . .
N8 C92 C91 119.4(4) . .
C93 C92 C91 121.1(4) . .
C94 C93 C92 118.8 . .
C94 C93 H93 120.6 . .
C92 C93 H93 120.6 . .
C93 C94 C95 121.7 . .
C93 C94 H94 119.2 . .
C95 C94 H94 119.2 . .
C96 C95 C94 114.6 . .
C96 C95 H95 122.7 . .
C94 C95 H95 122.7 . .
N8 C96 C95 122.3 . .
N8 C96 H96 118.9 . .
C95 C96 H96 118.9 . .
O42 N11 C97 119.4(4) . .
O42 N11 C101 118.5(4) . .
C97 N11 C101 122.1 . .
N11 C97 C98 121.0 . .
N11 C97 H97 119.5 . .
C98 C97 H97 119.5 . .
C99 C98 C97 119.5 . .
C99 C98 H98 120.3 . .
C97 C98 H98 120.3 . .
C98 C99 C100 119.6 . .
C98 C99 H99 120.2 . .
C100 C99 H99 120.2 . .
C99 C100 C101 119.4 . .
C99 C100 H100 120.3 . .
C101 C100 H100 120.3 . .
N11 C101 C102 121.1(3) . .
N11 C101 C100 118.4 . .
C102 C101 C100 120.5(3) . .
O41 N12 C102 118.3(4) . .
O41 N12 C106 117.6(4) . .
C102 N12 C106 124.0 . .
N12 C102 C103 118.1 . .
N12 C102 C101 118.8(3) . .
C103 C102 C101 123.0(3) . .
C104 C103 C102 119.7 . .
C104 C103 H103 120.2 . .
C102 C103 H103 120.2 . .
C103 C104 C105 120.0 . .
C103 C104 H104 120.0 . .
C105 C104 H104 120.0 . .
C106 C105 C104 120.2 . .
C106 C105 H105 119.9 . .
C104 C105 H105 119.9 . .
C105 C106 N12 117.8 . .
C105 C106 H106 121.1 . .
N12 C106 H106 121.1 . .
O43 N9 C107 117.9(3) . .
O43 N9 C111 119.9(3) . .
C107 N9 C111 122.1 . .
N9 C107 C108 119.8 . .
N9 C107 H107 120.1 . .
C108 C107 H107 120.1 . .
C109 C108 C107 117.6 . .
C109 C108 H108 121.2 . .
C107 C108 H108 121.2 . .
C108 C109 C110 121.8 . .
C108 C109 H109 119.1 . .
C110 C109 H109 119.1 . .
C109 C110 C111 118.9 . .
C109 C110 H110 120.5 . .
C111 C110 H110 120.5 . .
N9 C111 C110 119.4 . .
N9 C111 C112 116.2(3) . .
C110 C111 C112 123.9(3) . .
C112 N10 O44 120.4(3) . .
C112 N10 C116 121.7 . .
O44 N10 C116 117.9(3) . .
N10 C112 C113 120.2 . .
N10 C112 C111 119.3(3) . .
C113 C112 C111 120.2(3) . .
C114 C113 C112 119.4 . .
C114 C113 H113 120.3 . .
C112 C113 H113 120.3 . .
C113 C114 C115 118.2 . .
C113 C114 H114 120.9 . .
C115 C114 H114 120.9 . .
C116 C115 C114 120.3 . .
C116 C115 H115 119.9 . .
C114 C115 H115 119.9 . .
N10 C116 C115 120.2 . .
N10 C116 H116 119.9 . .
C115 C116 H116 119.9 . .
C118 C117 N13 122.6 . .
C117 C118 C119 131.6 . .
C118 C119 C120 105.5 . .
C119 C120 C121 123.4 . .
N13 C121 C120 123.5 . .
N13 C121 C122 112.8(19) . .
C120 C121 C122 123.4(19) . .
O53 N13 C121 120(2) . .
O53 N13 C117 130(2) . .
C121 N13 C117 108.3 . .
C122 N14 C126 121.7 . .
C122 N14 O52 120.3(17) . .
C126 N14 O52 116.5(17) . .
N14 C122 C121 127.2(14) . .
N14 C122 C123 127.8 . .
C121 C122 C123 103.4(15) . .
C124 C123 C122 106.8 . .
C124 C123 Na 60.3(6) . .
C122 C123 Na 145.7(9) . .
C123 C124 C125 123.4 . .
C123 C124 Na 84.9(7) . .
C125 C124 Na 151.6(7) . .
C124 C125 C126 99.6 . .
N14 C126 C125 124.3 . .
N4 O33 Tb1 119.0(3) . .
N3 O34 Tb1 126.2(3) . .
N1 O35 Tb1 121.2(4) . .
N2 O36 Tb1 124.7(3) . .
N5 O37 Tb2 123.8(3) . .
N6 O38 Tb2 120.5(4) . .
N7 O39 Tb2 118.6(3) . .
N8 O40 Tb2 123.1(4) . .
N12 O41 Tb2 123.0(3) . .
N11 O42 Tb2 121.0(3) . .
N9 O43 Tb2 124.6(3) . .
N10 O44 Tb2 118.5(3) . .
N14 O52 Tb3 126.7(17) . .
N13 O53 Tb3 118.3(18) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Tb1 O36 2.308(4) .
Tb1 O34 2.310(4) .
Tb1 O47 2.388(5) .
Tb1 O33 2.389(5) .
Tb1 O48 2.391(5) .
Tb1 O35 2.396(5) .
Tb1 O45 2.416(5) .
Tb1 O46 2.416(5) .
Tb2 O37 2.318(5) .
Tb2 O41 2.335(5) .
Tb2 O43 2.341(5) .
Tb2 O40 2.347(5) .
Tb2 O44 2.391(5) .
Tb2 O39 2.393(4) .
Tb2 O42 2.393(4) .
Tb2 O38 2.407(5) .
Tb3 O56 2.132(18) .
Tb3 O57 2.16(3) .
Tb3 O58 2.29(3) .
Tb3 O52 2.34(2) .
Tb3 O54 2.378(10) .
Tb3 O59 2.39(3) .
Tb3 O55 2.454(15) .
Tb3 O53 2.58(3) .
Na O49 2.058(17) .
Na O50 2.209(8) .
Na C124 2.343(12) .
Na C123 2.687(15) .
Na O51 2.771(9) .
S1 O7 1.419(6) .
S1 O5 1.427(6) .
S1 O6 1.433(6) .
S1 C2 1.771(3) .
S2 O9 1.449(5) .
S2 O10 1.452(5) .
S2 O8 1.452(6) .
S2 C9 1.787(4) .
S3 O13 1.423(6) .
S3 O12 1.434(6) .
S3 O11 1.484(6) .
S3 C17 1.750(3) .
S4 O16 1.421(6) .
S4 O15 1.439(6) .
S4 O14 1.455(7) .
S4 C23 1.761(3) .
S5 O23 1.440(6) .
S5 O21 1.448(8) .
S5 O22 1.457(7) .
S5 C30 1.749(4) .
S6 O26 1.445(6) .
S6 O24 1.452(6) .
S6 O25 1.478(6) .
S6 C37 1.763(4) .
S7 O28 1.404(8) .
S7 O27 1.474(7) .
S7 O29 1.480(7) .
S7 C45 1.760(5) .
S8 O30 1.402(7) .
S8 O32 1.407(8) .
S8 O31 1.441(7) .
S8 C52 1.735(5) .
C1 C6 1.3948 .
C1 C2 1.4100 .
C1 H1 0.9300 .
C2 C3 1.3806 .
C3 C4 1.3838 .
C3 H3 0.9300 .
C4 C5 1.4090 .
C4 C7 1.521(7) .
C5 O1 1.377(5) .
C5 C6 1.3876 .
C6 C28 1.485(7) .
C7 C13 1.510(7) .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C8 C9 1.3800 .
C8 C13 1.3934 .
C8 H8 0.9300 .
C9 C10 1.3720 .
C10 C11 1.3944 .
C10 H10 0.9300 .
C11 C12 1.3880 .
C11 C14 1.514(8) .
C12 O2 1.348(6) .
C12 C13 1.4175 .
C14 C15 1.509(8) .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C15 C16 1.3907 .
C15 C20 1.4172 .
C16 C17 1.4111 .
C16 H16 0.9300 .
C17 C18 1.3753 .
C18 C19 1.4154 .
C18 H18 0.9300 .
C19 C20 1.3740 .
C19 C21 1.522(7) .
C20 O3 1.357(5) .
C21 C27 1.529(7) .
C21 H21A 0.9700 .
C21 H21B 0.9700 .
C22 C27 1.3656 .
C22 C23 1.4130 .
C22 H22 0.9300 .
C23 C24 1.4073 .
C24 C25 1.4112 .
C24 H24 0.9300 .
C25 C26 1.4117 .
C25 C28 1.497(7) .
C26 O4 1.372(5) .
C26 C27 1.3996 .
C28 H28A 0.9700 .
C28 H28B 0.9700 .
C29 C34 1.4068 .
C29 C30 1.4176 .
C29 H29 0.9300 .
C30 C31 1.3963 .
C31 C32 1.3404 .
C31 H31 0.9300 .
C32 C33 1.4046 .
C32 C35 1.540(8) .
C33 O17 1.364(6) .
C33 C34 1.3746 .
C34 C56 1.511(8) .
C35 C41 1.521(7) .
C35 H35A 0.9700 .
C35 H35B 0.9700 .
C36 C37 1.4031 .
C36 C41 1.4253 .
C36 H36 0.9300 .
C37 C38 1.4124 .
C38 C39 1.3764 .
C38 H38 0.9300 .
C39 C40 1.3642 .
C39 C42 1.476(8) .
C40 O18 1.393(6) .
C40 C41 1.4150 .
C42 C43 1.521(9) .
C42 H42A 0.9700 .
C42 H42B 0.9700 .
C43 C48 1.3825 .
C43 C44 1.4172 .
C44 C45 1.3731 .
C44 H44 0.9300 .
C45 C46 1.4563 .
C46 C47 1.3608 .
C46 H46 0.9300 .
C47 C48 1.4384 .
C47 C49 1.512(9) .
C48 O19 1.347(7) .
C49 C50 1.482(9) .
C49 H49A 0.9700 .
C49 H49B 0.9700 .
C50 C51 1.4137 .
C50 C55 1.4295 .
C51 C52 1.4370 .
C51 H51 0.9300 .
C52 C53 1.3632 .
C53 C54 1.3681 .
C53 H53 0.9300 .
C54 C55 1.4442 .
C54 C56 1.527(9) .
C55 O20 1.341(7) .
C56 H56A 0.9700 .
C56 H56B 0.9700 .
N1 O35 1.307(5) .
N1 C57 1.3508 .
N1 C61 1.3681 .
C57 C58 1.3951 .
C57 H57 0.9300 .
C58 C59 1.3717 .
C58 H58 0.9300 .
C59 C60 1.4234 .
C59 H59 0.9300 .
C60 C61 1.3888 .
C60 H60 0.9300 .
C61 C62 1.452(4) .
N2 O36 1.310(5) .
N2 C62 1.3331 .
N2 C66 1.3799 .
C62 C63 1.3801 .
C63 C64 1.4003 .
C63 H63 0.9300 .
C64 C65 1.3698 .
C64 H64 0.9300 .
C65 C66 1.3735 .
C65 H65 0.9300 .
C66 H66 0.9300 .
N3 O34 1.333(5) .
N3 C71 1.3397 .
N3 C67 1.3683 .
C67 C68 1.3854 .
C67 H67 0.9300 .
C68 C69 1.3814 .
C68 H68 0.9300 .
C69 C70 1.4094 .
C69 H69 0.9300 .
C70 C71 1.4187 .
C70 H70 0.9300 .
C71 C72 1.459(4) .
N4 O33 1.331(5) .
N4 C72 1.3708 .
N4 C76 1.3778 .
C72 C73 1.3672 .
C73 C74 1.4007 .
C73 H73 0.9300 .
C74 C75 1.4205 .
C74 H74 0.9300 .
C75 C76 1.3916 .
C75 H75 0.9300 .
C76 H76 0.9300 .
N5 C81 1.2609 .
N5 O37 1.338(6) .
N5 C77 1.3925 .
C77 C78 1.3710 .
C77 H77 0.9300 .
C78 C79 1.3745 .
C78 H78 0.9300 .
C79 C80 1.4418 .
C79 H79 0.9300 .
C80 C81 1.4789 .
C80 H80 0.9300 .
C81 C82 1.453(9) .
N6 C86 1.2902 .
N6 O38 1.335(6) .
N6 C82 1.4063 .
C82 C83 1.3626 .
C83 C84 1.3211 .
C83 H83 0.9300 .
C84 C85 1.3388 .
C84 H84 0.9300 .
C85 C86 1.5392 .
C85 H85 0.9300 .
C86 H86 0.9300 .
N7 O39 1.329(5) .
N7 C87 1.3486 .
N7 C91 1.3656 .
C87 C88 1.4415 .
C87 H87 0.9300 .
C88 C89 1.3437 .
C88 H88 0.9300 .
C89 C90 1.3824 .
C89 H89 0.9300 .
C90 C91 1.3352 .
C90 H90 0.9300 .
C91 C92 1.484(5) .
N8 C92 1.3207 .
N8 O40 1.327(6) .
N8 C96 1.3308 .
C92 C93 1.4191 .
C93 C94 1.3785 .
C93 H93 0.9300 .
C94 C95 1.4332 .
C94 H94 0.9300 .
C95 C96 1.4139 .
C95 H95 0.9300 .
C96 H96 0.9300 .
N11 O42 1.307(5) .
N11 C97 1.3581 .
N11 C101 1.3658 .
C97 C98 1.4124 .
C97 H97 0.9300 .
C98 C99 1.3788 .
C98 H98 0.9300 .
C99 C100 1.4211 .
C99 H99 0.9300 .
C100 C101 1.4438 .
C100 H100 0.9300 .
C101 C102 1.433(5) .
N12 O41 1.335(5) .
N12 C102 1.3547 .
N12 C106 1.3710 .
C102 C103 1.3955 .
C103 C104 1.3771 .
C103 H103 0.9300 .
C104 C105 1.4030 .
C104 H104 0.9300 .
C105 C106 1.3705 .
C105 H105 0.9300 .
C106 H106 0.9300 .
N9 O43 1.328(5) .
N9 C107 1.3297 .
N9 C111 1.3518 .
C107 C108 1.4106 .
C107 H107 0.9300 .
C108 C109 1.3629 .
C108 H108 0.9300 .
C109 C110 1.3672 .
C109 H109 0.9300 .
C110 C111 1.3772 .
C110 H110 0.9300 .
C111 C112 1.484(4) .
N10 C112 1.3391 .
N10 O44 1.348(5) .
N10 C116 1.3619 .
C112 C113 1.4105 .
C113 C114 1.3880 .
C113 H113 0.9300 .
C114 C115 1.4178 .
C114 H114 0.9300 .
C115 C116 1.3661 .
C115 H115 0.9300 .
C116 H116 0.9300 .
C117 C118 1.2334 .
C117 N13 1.4620 .
C118 C119 1.3560 .
C119 C120 1.4027 .
C120 C121 1.4063 .
C121 N13 1.3852 .
C121 C122 1.55(2) .
N13 O53 1.360(17) .
N14 C122 1.2500 .
N14 C126 1.3075 .
N14 O52 1.433(17) .
C122 C123 1.6050 .
C123 C124 1.5385 .
C124 C125 1.6009 .
C125 C126 1.6780 .
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
C6 C1 C2 C3 1.9 . . . .
C6 C1 C2 S1 -176.5(3) . . . .
O7 S1 C2 C3 52.0(4) . . . .
O5 S1 C2 C3 171.2(4) . . . .
O6 S1 C2 C3 -67.3(4) . . . .
O7 S1 C2 C1 -129.6(4) . . . .
O5 S1 C2 C1 -10.3(5) . . . .
O6 S1 C2 C1 111.2(4) . . . .
C1 C2 C3 C4 -1.3 . . . .
S1 C2 C3 C4 177.2(3) . . . .
C2 C3 C4 C5 -0.8 . . . .
C2 C3 C4 C7 177.4(5) . . . .
C3 C4 C5 O1 -173.9(4) . . . .
C7 C4 C5 O1 7.9(5) . . . .
C3 C4 C5 C6 2.3 . . . .
C7 C4 C5 C6 -175.8(5) . . . .
O1 C5 C6 C1 174.4(4) . . . .
C4 C5 C6 C1 -1.7 . . . .
O1 C5 C6 C28 -9.9(5) . . . .
C4 C5 C6 C28 174.0(4) . . . .
C2 C1 C6 C5 -0.5 . . . .
C2 C1 C6 C28 -176.3(4) . . . .
C3 C4 C7 C13 -72.1(6) . . . .
C5 C4 C7 C13 106.0(5) . . . .
C13 C8 C9 C10 3.3 . . . .
C13 C8 C9 S2 175.8(3) . . . .
O9 S2 C9 C10 -132.5(3) . . . .
O10 S2 C9 C10 -11.3(4) . . . .
O8 S2 C9 C10 107.2(3) . . . .
O9 S2 C9 C8 54.9(4) . . . .
O10 S2 C9 C8 176.0(3) . . . .
O8 S2 C9 C8 -65.5(3) . . . .
C8 C9 C10 C11 -3.8 . . . .
S2 C9 C10 C11 -176.2(3) . . . .
C9 C10 C11 C12 2.3 . . . .
C9 C10 C11 C14 179.3(5) . . . .
C10 C11 C12 O2 -178.6(4) . . . .
C14 C11 C12 O2 4.4(5) . . . .
C10 C11 C12 C13 -0.4 . . . .
C14 C11 C12 C13 -177.3(5) . . . .
C9 C8 C13 C12 -1.3 . . . .
C9 C8 C13 C7 -175.1(5) . . . .
O2 C12 C13 C8 178.2(4) . . . .
C11 C12 C13 C8 -0.1 . . . .
O2 C12 C13 C7 -7.8(5) . . . .
C11 C12 C13 C7 173.8(4) . . . .
C4 C7 C13 C8 89.6(5) . . . .
C4 C7 C13 C12 -84.1(6) . . . .
C12 C11 C14 C15 79.7(6) . . . .
C10 C11 C14 C15 -97.2(5) . . . .
C11 C14 C15 C16 88.7(5) . . . .
C11 C14 C15 C20 -90.5(6) . . . .
C20 C15 C16 C17 -1.6 . . . .
C14 C15 C16 C17 179.1(5) . . . .
C15 C16 C17 C18 0.0 . . . .
C15 C16 C17 S3 175.8(3) . . . .
O13 S3 C17 C18 -35.9(4) . . . .
O12 S3 C17 C18 -162.5(3) . . . .
O11 S3 C17 C18 81.1(3) . . . .
O13 S3 C17 C16 148.3(3) . . . .
O12 S3 C17 C16 21.7(4) . . . .
O11 S3 C17 C16 -94.6(3) . . . .
C16 C17 C18 C19 0.9 . . . .
S3 C17 C18 C19 -174.9(3) . . . .
C17 C18 C19 C20 -0.1 . . . .
C17 C18 C19 C21 177.3(4) . . . .
C18 C19 C20 O3 175.3(4) . . . .
C21 C19 C20 O3 -1.9(5) . . . .
C18 C19 C20 C15 -1.6 . . . .
C21 C19 C20 C15 -178.8(4) . . . .
C16 C15 C20 O3 -174.5(4) . . . .
C14 C15 C20 O3 4.7(5) . . . .
C16 C15 C20 C19 2.4 . . . .
C14 C15 C20 C19 -178.4(5) . . . .
C20 C19 C21 C27 93.5(5) . . . .
C18 C19 C21 C27 -83.8(5) . . . .
C27 C22 C23 C24 -1.2 . . . .
C27 C22 C23 S4 178.2(3) . . . .
O16 S4 C23 C24 -13.7(5) . . . .
O15 S4 C23 C24 -133.8(4) . . . .
O14 S4 C23 C24 110.3(4) . . . .
O16 S4 C23 C22 167.0(4) . . . .
O15 S4 C23 C22 46.9(4) . . . .
O14 S4 C23 C22 -69.1(4) . . . .
C22 C23 C24 C25 2.3 . . . .
S4 C23 C24 C25 -177.0(4) . . . .
C23 C24 C25 C26 -1.6 . . . .
C23 C24 C25 C28 176.6(5) . . . .
C24 C25 C26 O4 179.1(4) . . . .
C28 C25 C26 O4 0.9(5) . . . .
C24 C25 C26 C27 -0.1 . . . .
C28 C25 C26 C27 -178.3(5) . . . .
C23 C22 C27 C26 -0.6 . . . .
C23 C22 C27 C21 -178.7(4) . . . .
O4 C26 C27 C22 -177.9(4) . . . .
C25 C26 C27 C22 1.2 . . . .
O4 C26 C27 C21 0.2(5) . . . .
C25 C26 C27 C21 179.3(4) . . . .
C19 C21 C27 C22 96.0(5) . . . .
C19 C21 C27 C26 -82.1(5) . . . .
C5 C6 C28 C25 -97.0(5) . . . .
C1 C6 C28 C25 78.6(5) . . . .
C24 C25 C28 C6 -100.1(5) . . . .
C26 C25 C28 C6 78.0(6) . . . .
C34 C29 C30 C31 -1.1 . . . .
C34 C29 C30 S5 176.5(4) . . . .
O23 S5 C30 C31 52.5(4) . . . .
O21 S5 C30 C31 -66.3(5) . . . .
O22 S5 C30 C31 173.3(4) . . . .
O23 S5 C30 C29 -125.0(4) . . . .
O21 S5 C30 C29 116.2(4) . . . .
O22 S5 C30 C29 -4.2(4) . . . .
C29 C30 C31 C32 -1.6 . . . .
S5 C30 C31 C32 -179.1(4) . . . .
C30 C31 C32 C33 3.0 . . . .
C30 C31 C32 C35 179.2(5) . . . .
C31 C32 C33 O17 -179.4(5) . . . .
C35 C32 C33 O17 4.5(5) . . . .
C31 C32 C33 C34 -1.7 . . . .
C35 C32 C33 C34 -177.8(5) . . . .
O17 C33 C34 C29 176.7(5) . . . .
C32 C33 C34 C29 -1.1 . . . .
O17 C33 C34 C56 -5.0(6) . . . .
C32 C33 C34 C56 177.3(5) . . . .
C30 C29 C34 C33 2.4 . . . .
C30 C29 C34 C56 -176.1(5) . . . .
C31 C32 C35 C41 -77.6(6) . . . .
C33 C32 C35 C41 98.6(5) . . . .
C41 C36 C37 C38 -2.7 . . . .
C41 C36 C37 S6 176.8(3) . . . .
O26 S6 C37 C36 170.5(4) . . . .
O24 S6 C37 C36 46.9(4) . . . .
O25 S6 C37 C36 -70.1(4) . . . .
O26 S6 C37 C38 -10.0(4) . . . .
O24 S6 C37 C38 -133.6(3) . . . .
O25 S6 C37 C38 109.4(4) . . . .
C36 C37 C38 C39 3.0 . . . .
S6 C37 C38 C39 -176.5(4) . . . .
C37 C38 C39 C40 -1.7 . . . .
C37 C38 C39 C42 178.1(5) . . . .
C38 C39 C40 O18 179.4(5) . . . .
C42 C39 C40 O18 -0.4(6) . . . .
C38 C39 C40 C41 0.2 . . . .
C42 C39 C40 C41 -179.6(5) . . . .
C39 C40 C41 C36 0.0 . . . .
O18 C40 C41 C36 -179.2(4) . . . .
C39 C40 C41 C35 174.9(5) . . . .
O18 C40 C41 C35 -4.3(5) . . . .
C37 C36 C41 C40 1.2 . . . .
C37 C36 C41 C35 -173.9(5) . . . .
C32 C35 C41 C40 -78.1(6) . . . .
C32 C35 C41 C36 96.8(5) . . . .
C40 C39 C42 C43 85.4(7) . . . .
C38 C39 C42 C43 -94.4(6) . . . .
C39 C42 C43 C48 -87.9(7) . . . .
C39 C42 C43 C44 88.0(6) . . . .
C48 C43 C44 C45 -1.8 . . . .
C42 C43 C44 C45 -177.7(5) . . . .
C43 C44 C45 C46 -1.0 . . . .
C43 C44 C45 S7 176.4(4) . . . .
O28 S7 C45 C44 138.2(5) . . . .
O27 S7 C45 C44 15.1(5) . . . .
O29 S7 C45 C44 -103.3(4) . . . .
O28 S7 C45 C46 -44.3(5) . . . .
O27 S7 C45 C46 -167.4(4) . . . .
O29 S7 C45 C46 74.2(4) . . . .
C44 C45 C46 C47 0.8 . . . .
S7 C45 C46 C47 -176.7(4) . . . .
C45 C46 C47 C48 2.1 . . . .
C45 C46 C47 C49 -179.4(5) . . . .
C44 C43 C48 O19 -175.8(5) . . . .
C42 C43 C48 O19 0.0(6) . . . .
C44 C43 C48 C47 4.8 . . . .
C42 C43 C48 C47 -179.4(5) . . . .
C46 C47 C48 O19 175.6(5) . . . .
C49 C47 C48 O19 -2.7(6) . . . .
C46 C47 C48 C43 -4.9 . . . .
C49 C47 C48 C43 176.7(6) . . . .
C46 C47 C49 C50 -91.8(6) . . . .
C48 C47 C49 C50 86.6(7) . . . .
C47 C49 C50 C51 91.3(7) . . . .
C47 C49 C50 C55 -85.5(7) . . . .
C55 C50 C51 C52 -1.4 . . . .
C49 C50 C51 C52 -178.4(6) . . . .
C50 C51 C52 C53 -0.4 . . . .
C50 C51 C52 S8 179.5(4) . . . .
O30 S8 C52 C53 121.4(5) . . . .
O32 S8 C52 C53 -0.6(6) . . . .
O31 S8 C52 C53 -119.7(5) . . . .
O30 S8 C52 C51 -58.6(5) . . . .
O32 S8 C52 C51 179.5(5) . . . .
O31 S8 C52 C51 60.3(5) . . . .
C51 C52 C53 C54 3.7 . . . .
S8 C52 C53 C54 -176.3(4) . . . .
C52 C53 C54 C55 -4.8 . . . .
C52 C53 C54 C56 169.8(5) . . . .
C51 C50 C55 O20 -179.8(5) . . . .
C49 C50 C55 O20 -2.9(6) . . . .
C51 C50 C55 C54 0.2 . . . .
C49 C50 C55 C54 177.1(6) . . . .
C53 C54 C55 O20 -177.3(5) . . . .
C56 C54 C55 O20 7.9(6) . . . .
C53 C54 C55 C50 2.7 . . . .
C56 C54 C55 C50 -172.1(5) . . . .
C33 C34 C56 C54 -104.6(6) . . . .
C29 C34 C56 C54 73.8(7) . . . .
C53 C54 C56 C34 -90.1(6) . . . .
C55 C54 C56 C34 84.4(6) . . . .
O35 N1 C57 C58 -179.2(5) . . . .
C61 N1 C57 C58 -0.6 . . . .
N1 C57 C58 C59 -2.6 . . . .
C57 C58 C59 C60 6.7 . . . .
C58 C59 C60 C61 -7.8 . . . .
O35 N1 C61 C60 178.0(5) . . . .
C57 N1 C61 C60 -0.6 . . . .
O35 N1 C61 C62 -1.4(5) . . . .
C57 N1 C61 C62 180.0(5) . . . .
C59 C60 C61 N1 4.8 . . . .
C59 C60 C61 C62 -175.8(5) . . . .
O36 N2 C62 C63 -177.0(4) . . . .
C66 N2 C62 C63 2.4 . . . .
O36 N2 C62 C61 -1.2(5) . . . .
C66 N2 C62 C61 178.1(4) . . . .
N1 C61 C62 N2 62.6(5) . . . .
C60 C61 C62 N2 -116.8(3) . . . .
N1 C61 C62 C63 -121.5(3) . . . .
C60 C61 C62 C63 59.1(4) . . . .
N2 C62 C63 C64 -4.0 . . . .
C61 C62 C63 C64 -179.8(4) . . . .
C62 C63 C64 C65 3.5 . . . .
C63 C64 C65 C66 -1.5 . . . .
C64 C65 C66 N2 -0.1 . . . .
O36 N2 C66 C65 179.1(4) . . . .
C62 N2 C66 C65 -0.3 . . . .
O34 N3 C67 C68 176.1(4) . . . .
C71 N3 C67 C68 -1.9 . . . .
N3 C67 C68 C69 0.4 . . . .
C67 C68 C69 C70 1.0 . . . .
C68 C69 C70 C71 -1.0 . . . .
O34 N3 C71 C70 -176.1(4) . . . .
C67 N3 C71 C70 1.9 . . . .
O34 N3 C71 C72 -0.5(5) . . . .
C67 N3 C71 C72 177.4(4) . . . .
C69 C70 C71 N3 -0.4 . . . .
C69 C70 C71 C72 -176.0(4) . . . .
O33 N4 C72 C73 -177.5(5) . . . .
C76 N4 C72 C73 0.8 . . . .
O33 N4 C72 C71 -0.5(5) . . . .
C76 N4 C72 C71 177.8(5) . . . .
N3 C71 C72 C73 -121.7(3) . . . .
C70 C71 C72 C73 53.8(5) . . . .
N3 C71 C72 N4 61.3(5) . . . .
C70 C71 C72 N4 -123.1(3) . . . .
N4 C72 C73 C74 -0.1 . . . .
C71 C72 C73 C74 -177.0(5) . . . .
C72 C73 C74 C75 -1.6 . . . .
C73 C74 C75 C76 2.7 . . . .
O33 N4 C76 C75 178.7(5) . . . .
C72 N4 C76 C75 0.4 . . . .
C74 C75 C76 N4 -2.1 . . . .
C81 N5 C77 C78 4.6 . . . .
O37 N5 C77 C78 -171.8(5) . . . .
N5 C77 C78 C79 -1.6 . . . .
C77 C78 C79 C80 -2.3 . . . .
C78 C79 C80 C81 3.3 . . . .
O37 N5 C81 C82 -4.7(6) . . . .
C77 N5 C81 C82 179.0(6) . . . .
O37 N5 C81 C80 172.9(5) . . . .
C77 N5 C81 C80 -3.5 . . . .
C79 C80 C81 N5 -0.4 . . . .
C79 C80 C81 C82 177.3(5) . . . .
C86 N6 C82 C83 0.3 . . . .
O38 N6 C82 C83 177.5(5) . . . .
C86 N6 C82 C81 176.6(6) . . . .
O38 N6 C82 C81 -6.1(7) . . . .
N5 C81 C82 C83 122.7(4) . . . .
C80 C81 C82 C83 -55.0(5) . . . .
N5 C81 C82 N6 -53.7(6) . . . .
C80 C81 C82 N6 128.6(4) . . . .
N6 C82 C83 C84 -0.4 . . . .
C81 C82 C83 C84 -176.8(6) . . . .
C82 C83 C84 C85 1.2 . . . .
C83 C84 C85 C86 -1.5 . . . .
O38 N6 C86 C85 -178.0(5) . . . .
C82 N6 C86 C85 -0.6 . . . .
C84 C85 C86 N6 1.1 . . . .
O39 N7 C87 C88 -177.6(4) . . . .
C91 N7 C87 C88 -0.5 . . . .
N7 C87 C88 C89 1.7 . . . .
C87 C88 C89 C90 -2.1 . . . .
C88 C89 C90 C91 1.4 . . . .
C89 C90 C91 N7 -0.2 . . . .
C89 C90 C91 C92 179.8(5) . . . .
O39 N7 C91 C90 176.8(4) . . . .
C87 N7 C91 C90 -0.3 . . . .
O39 N7 C91 C92 -3.1(5) . . . .
C87 N7 C91 C92 179.8(4) . . . .
O40 N8 C92 C93 176.0(5) . . . .
C96 N8 C92 C93 -3.6 . . . .
O40 N8 C92 C91 2.3(5) . . . .
C96 N8 C92 C91 -177.3(5) . . . .
C90 C91 C92 N8 117.8(3) . . . .
N7 C91 C92 N8 -62.2(5) . . . .
C90 C91 C92 C93 -55.8(5) . . . .
N7 C91 C92 C93 124.1(3) . . . .
N8 C92 C93 C94 2.0 . . . .
C91 C92 C93 C94 175.7(5) . . . .
C92 C93 C94 C95 -1.1 . . . .
C93 C94 C95 C96 1.4 . . . .
C92 N8 C96 C95 4.1 . . . .
O40 N8 C96 C95 -175.5(5) . . . .
C94 C95 C96 N8 -2.8 . . . .
O42 N11 C97 C98 -177.4(4) . . . .
C101 N11 C97 C98 -0.3 . . . .
N11 C97 C98 C99 0.4 . . . .
C97 C98 C99 C100 0.2 . . . .
C98 C99 C100 C101 -1.0 . . . .
O42 N11 C101 C102 -1.2(5) . . . .
C97 N11 C101 C102 -178.4(4) . . . .
O42 N11 C101 C100 176.6(4) . . . .
C97 N11 C101 C100 -0.5 . . . .
C99 C100 C101 N11 1.1 . . . .
C99 C100 C101 C102 179.0(4) . . . .
O41 N12 C102 C103 171.7(4) . . . .
C106 N12 C102 C103 -3.7 . . . .
O41 N12 C102 C101 -5.1(5) . . . .
C106 N12 C102 C101 179.5(4) . . . .
N11 C101 C102 N12 -57.0(4) . . . .
C100 C101 C102 N12 125.2(3) . . . .
N11 C101 C102 C103 126.3(3) . . . .
C100 C101 C102 C103 -51.5(4) . . . .
N12 C102 C103 C104 2.2 . . . .
C101 C102 C103 C104 178.9(4) . . . .
C102 C103 C104 C105 -0.2 . . . .
C103 C104 C105 C106 -0.6 . . . .
C104 C105 C106 N12 -0.7 . . . .
O41 N12 C106 C105 -172.5(4) . . . .
C102 N12 C106 C105 3.0 . . . .
O43 N9 C107 C108 -171.8(4) . . . .
C111 N9 C107 C108 6.6 . . . .
N9 C107 C108 C109 -2.3 . . . .
C107 C108 C109 C110 -0.6 . . . .
C108 C109 C110 C111 -0.6 . . . .
O43 N9 C111 C110 170.6(4) . . . .
C107 N9 C111 C110 -7.8 . . . .
O43 N9 C111 C112 -1.2(5) . . . .
C107 N9 C111 C112 -179.6(4) . . . .
C109 C110 C111 N9 4.6 . . . .
C109 C110 C111 C112 175.8(4) . . . .
O44 N10 C112 C113 175.6(4) . . . .
C116 N10 C112 C113 -2.9 . . . .
O44 N10 C112 C111 1.9(5) . . . .
C116 N10 C112 C111 -176.6(4) . . . .
N9 C111 C112 N10 -62.2(4) . . . .
C110 C111 C112 N10 126.4(3) . . . .
N9 C111 C112 C113 124.0(3) . . . .
C110 C111 C112 C113 -47.3(4) . . . .
N10 C112 C113 C114 2.2 . . . .
C111 C112 C113 C114 175.9(4) . . . .
C112 C113 C114 C115 0.3 . . . .
C113 C114 C115 C116 -2.1 . . . .
C112 N10 C116 C115 1.0 . . . .
O44 N10 C116 C115 -177.5(4) . . . .
C114 C115 C116 N10 1.5 . . . .
N13 C117 C118 C119 -22.1 . . . .
C117 C118 C119 C120 26.0 . . . .
C118 C119 C120 C121 -20.9 . . . .
C119 C120 C121 N13 15.5 . . . .
C119 C120 C121 C122 -158(2) . . . .
C120 C121 N13 O53 160(2) . . . .
C122 C121 N13 O53 -25(2) . . . .
C120 C121 N13 C117 -7.1 . . . .
C122 C121 N13 C117 167(2) . . . .
C118 C117 N13 O53 -156(3) . . . .
C118 C117 N13 C121 9.2 . . . .
C126 N14 C122 C121 -177(2) . . . .
O52 N14 C122 C121 17(2) . . . .
C126 N14 C122 C123 -13.9 . . . .
O52 N14 C122 C123 -180(2) . . . .
N13 C121 C122 N14 -56(2) . . . .
C120 C121 C122 N14 118.5(18) . . . .
N13 C121 C122 C123 137.6(13) . . . .
C120 C121 C122 C123 -47.9(18) . . . .
N14 C122 C123 C124 13.7 . . . .
C121 C122 C123 C124 179.8(17) . . . .
N14 C122 C123 Na 75.3(11) . . . .
C121 C122 C123 Na -118.5(18) . . . .
O49 Na C123 C124 125.3(8) . . . .
O50 Na C123 C124 -136.4(8) . . . .
O51 Na C123 C124 -103.5(7) . . . .
O49 Na C123 C122 49.4(13) . . . .
O50 Na C123 C122 147.7(10) . . . .
C124 Na C123 C122 -75.8(12) . . . .
O51 Na C123 C122 -179.4(13) . . . .
C122 C123 C124 C125 -31.9 . . . .
Na C123 C124 C125 -177.1(10) . . . .
C122 C123 C124 Na 145.2(10) . . . .
O49 Na C124 C123 -60.2(8) . . . .
O50 Na C124 C123 90.6(10) . . . .
O51 Na C124 C123 72.2(7) . . . .
O49 Na C124 C125 114.7(19) . . . .
O50 Na C124 C125 -95(2) . . . .
C123 Na C124 C125 174.9(18) . . . .
O51 Na C124 C125 -113.0(19) . . . .
C123 C124 C125 C126 41.5 . . . .
Na C124 C125 C126 -132(2) . . . .
C122 N14 C126 C125 30.2 . . . .
O52 N14 C126 C125 -163.6(19) . . . .
C124 C125 C126 N14 -40.3 . . . .
C72 N4 O33 Tb1 -87.9(4) . . . .
C76 N4 O33 Tb1 93.8(4) . . . .
O36 Tb1 O33 N4 -65.0(4) . . . .
O34 Tb1 O33 N4 54.2(4) . . . .
O47 Tb1 O33 N4 98.6(4) . . . .
O48 Tb1 O33 N4 -103.3(4) . . . .
O35 Tb1 O33 N4 -5.1(4) . . . .
O45 Tb1 O33 N4 136.3(4) . . . .
O46 Tb1 O33 N4 -149.2(4) . . . .
C71 N3 O34 Tb1 -86.4(4) . . . .
C67 N3 O34 Tb1 95.5(4) . . . .
O36 Tb1 O34 N3 110.0(4) . . . .
O47 Tb1 O34 N3 -106.9(4) . . . .
O33 Tb1 O34 N3 48.2(4) . . . .
O48 Tb1 O34 N3 -153.5(3) . . . .
O35 Tb1 O34 N3 171.7(4) . . . .
O45 Tb1 O34 N3 -31.0(4) . . . .
O46 Tb1 O34 N3 8.2(5) . . . .
C57 N1 O35 Tb1 91.9(4) . . . .
C61 N1 O35 Tb1 -86.7(4) . . . .
O36 Tb1 O35 N1 54.2(4) . . . .
O34 Tb1 O35 N1 -65.2(4) . . . .
O47 Tb1 O35 N1 -149.5(4) . . . .
O33 Tb1 O35 N1 -5.6(4) . . . .
O48 Tb1 O35 N1 136.4(4) . . . .
O45 Tb1 O35 N1 -103.3(4) . . . .
O46 Tb1 O35 N1 97.9(4) . . . .
C62 N2 O36 Tb1 -85.6(4) . . . .
C66 N2 O36 Tb1 95.0(4) . . . .
O34 Tb1 O36 N2 110.1(4) . . . .
O47 Tb1 O36 N2 8.2(5) . . . .
O33 Tb1 O36 N2 172.0(4) . . . .
O48 Tb1 O36 N2 -30.5(4) . . . .
O35 Tb1 O36 N2 48.7(4) . . . .
O45 Tb1 O36 N2 -153.4(3) . . . .
O46 Tb1 O36 N2 -106.8(4) . . . .
C81 N5 O37 Tb2 94.9(5) . . . .
C77 N5 O37 Tb2 -88.6(5) . . . .
O41 Tb2 O37 N5 -20.5(8) . . . .
O43 Tb2 O37 N5 89.4(5) . . . .
O40 Tb2 O37 N5 -119.9(5) . . . .
O44 Tb2 O37 N5 134.8(5) . . . .
O39 Tb2 O37 N5 178.7(6) . . . .
O42 Tb2 O37 N5 16.4(5) . . . .
O38 Tb2 O37 N5 -55.4(5) . . . .
C86 N6 O38 Tb2 -95.8(5) . . . .
C82 N6 O38 Tb2 86.6(5) . . . .
O37 Tb2 O38 N6 -48.5(6) . . . .
O41 Tb2 O38 N6 148.5(6) . . . .
O43 Tb2 O38 N6 -99.7(6) . . . .
O40 Tb2 O38 N6 68.0(6) . . . .
O44 Tb2 O38 N6 116.4(6) . . . .
O39 Tb2 O38 N6 9.4(6) . . . .
O42 Tb2 O38 N6 -140.8(6) . . . .
C87 N7 O39 Tb2 -91.1(4) . . . .
C91 N7 O39 Tb2 91.7(4) . . . .
O37 Tb2 O39 N7 64.3(4) . . . .
O41 Tb2 O39 N7 -101.7(4) . . . .
O43 Tb2 O39 N7 143.5(4) . . . .
O40 Tb2 O39 N7 -53.5(4) . . . .
O44 Tb2 O39 N7 -145.6(4) . . . .
O42 Tb2 O39 N7 103.9(5) . . . .
O38 Tb2 O39 N7 6.9(5) . . . .
C92 N8 O40 Tb2 88.6(4) . . . .
C96 N8 O40 Tb2 -91.7(4) . . . .
O37 Tb2 O40 N8 -113.5(4) . . . .
O41 Tb2 O40 N8 97.1(5) . . . .
O43 Tb2 O40 N8 -14.6(7) . . . .
O44 Tb2 O40 N8 24.3(4) . . . .
O39 Tb2 O40 N8 -51.5(4) . . . .
O42 Tb2 O40 N8 143.5(4) . . . .
O38 Tb2 O40 N8 -176.2(5) . . . .
C102 N12 O41 Tb2 93.5(4) . . . .
C106 N12 O41 Tb2 -90.8(4) . . . .
O37 Tb2 O41 N12 -13.8(6) . . . .
O43 Tb2 O41 N12 -115.2(4) . . . .
O40 Tb2 O41 N12 93.6(4) . . . .
O44 Tb2 O41 N12 -176.0(4) . . . .
O39 Tb2 O41 N12 139.3(4) . . . .
O42 Tb2 O41 N12 -53.4(4) . . . .
O38 Tb2 O41 N12 19.1(4) . . . .
C97 N11 O42 Tb2 -92.9(4) . . . .
C101 N11 O42 Tb2 89.9(4) . . . .
O37 Tb2 O42 N11 145.4(4) . . . .
O41 Tb2 O42 N11 -53.5(4) . . . .
O43 Tb2 O42 N11 66.4(4) . . . .
O40 Tb2 O42 N11 -102.7(4) . . . .
O44 Tb2 O42 N11 6.8(4) . . . .
O39 Tb2 O42 N11 108.1(4) . . . .
O38 Tb2 O42 N11 -143.5(4) . . . .
C107 N9 O43 Tb2 -91.5(4) . . . .
C111 N9 O43 Tb2 90.1(4) . . . .
O37 Tb2 O43 N9 97.6(4) . . . .
O41 Tb2 O43 N9 -112.9(4) . . . .
O40 Tb2 O43 N9 -9.0(6) . . . .
O44 Tb2 O43 N9 -50.7(4) . . . .
O39 Tb2 O43 N9 25.5(4) . . . .
O42 Tb2 O43 N9 -173.0(4) . . . .
O38 Tb2 O43 N9 146.3(4) . . . .
C112 N10 O44 Tb2 89.0(4) . . . .
C116 N10 O44 Tb2 -92.4(4) . . . .
O37 Tb2 O44 N10 -101.5(4) . . . .
O41 Tb2 O44 N10 65.6(4) . . . .
O43 Tb2 O44 N10 -53.8(4) . . . .
O40 Tb2 O44 N10 145.1(4) . . . .
O39 Tb2 O44 N10 -144.3(4) . . . .
O42 Tb2 O44 N10 7.0(4) . . . .
O38 Tb2 O44 N10 99.2(5) . . . .
C122 N14 O52 Tb3 80(2) . . . .
C126 N14 O52 Tb3 -86(2) . . . .
O56 Tb3 O52 N14 15(2) . . . .
O57 Tb3 O52 N14 161(2) . . . .
O58 Tb3 O52 N14 -69(3) . . . .
O54 Tb3 O52 N14 80(2) . . . .
O59 Tb3 O52 N14 -131(2) . . . .
O55 Tb3 O52 N14 63(3) . . . .
O53 Tb3 O52 N14 -56(2) . . . .
C121 N13 O53 Tb3 98.3(19) . . . .
C117 N13 O53 Tb3 -98(2) . . . .
O56 Tb3 O53 N13 -138(2) . . . .
O57 Tb3 O53 N13 8(3) . . . .
O58 Tb3 O53 N13 125(2) . . . .
O52 Tb3 O53 N13 -45(2) . . . .
O54 Tb3 O53 N13 -98(2) . . . .
O59 Tb3 O53 N13 39(2) . . . .
O55 Tb3 O53 N13 175.3(19) . . . .
