#------------------------------------------------------------------------------
#$Date: 2026-04-05 14:07:47 +0200 (Sun 05 de Apr de 2026) $
#$Revision: 305373 $
#$URL: svn://www.crystallography.net/cod/cif/7/72/05/7720582.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_7720582
loop_
_publ_author_name
'Mangundu, Patrick'
'Ho, Curtis C.'
'Mole, Richard A.'
'Korb, Marcus'
'Fuller, Rebecca O.'
_publ_section_title
;
 Cubane lanthanoid complexes with tridentate [O, PO, O]
 coordination using tris(5-tert-butyl-2-hydroxyphenyl)-phosphine
 oxide ligands: synthesis, characterisation, and magnetic behaviour.
;
_journal_issue                   13
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5408
_journal_page_last               5415
_journal_paper_doi               10.1039/d5dt02969d
_journal_volume                  55
_journal_year                    2026
_chemical_formula_moiety
'C126.40 H172.80 O24 P4 Tb4, 4.8(C2 H6 O) [+ solvent]'
_chemical_formula_sum            'C136 H201.6 O28.8 P4 Tb4'
_chemical_formula_weight         3056.92
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2025-09-27 deposited with the CCDC.	2026-02-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.7870(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.39750(10)
_cell_length_b                   35.3854(3)
_cell_length_c                   28.9254(2)
_cell_measurement_reflns_used    74728
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      75.1840
_cell_measurement_theta_min      2.8870
_cell_volume                     15574.9(2)
_computing_cell_refinement       'CrysAlisPro 1.171.43.129a (Rigaku OD, 2024)'
_computing_data_collection
'CrysAlisPro system (CCD 43.129a 64-bit (release 29-06-2024))'
_computing_data_reduction        'CrysAlisPro 1.171.43.129a (Rigaku OD, 2024)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0897
_diffrn_reflns_av_unetI/netI     0.0413
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            223575
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        66.499
_diffrn_reflns_theta_max         66.499
_diffrn_reflns_theta_min         2.904
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    9.642
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.661
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.129a (Rigaku Oxford Diffraction, 2024)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    1.304
_exptl_crystal_description       plate
_exptl_crystal_F_000             6272
_exptl_crystal_size_max          0.214
_exptl_crystal_size_mid          0.111
_exptl_crystal_size_min          0.028
_refine_diff_density_max         2.605
_refine_diff_density_min         -1.256
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1607
_refine_ls_number_reflns         27407
_refine_ls_number_restraints     1782
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0663
_refine_ls_R_factor_gt           0.0572
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0636P)²+90.3870P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1476
_refine_ls_wR_factor_ref         0.1519
_reflns_Friedel_coverage         0.000
_reflns_number_gt                23479
_reflns_number_total             27407
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt02969d5.cif
_cod_data_source_block           MK-B-74-Tb
_cod_depositor_comments
'Adding full bibliography for 7720582--7720584.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C136 H201.60 O28.80 P4 Tb4'
_cod_database_code               7720582
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.237
_shelx_estimated_absorpt_t_max   0.761
_oxdiff_exptl_absorpt_empirical_full_min 0.623
_oxdiff_exptl_absorpt_empirical_full_max 2.572
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C200 C 0.0794(4) 0.07532(18) 0.3742(2) 0.0321(12) Uani 1 1 d . . . . .
C201 C 0.0287(4) 0.10499(19) 0.3883(2) 0.0358(13) Uani 1 1 d . . . . .
H201 H 0.046847 0.130319 0.384625 0.043 Uiso 1 1 calc R U . . .
C202 C -0.0467(4) 0.0984(2) 0.4074(2) 0.0404(14) Uani 1 1 d . . . . .
C203 C -0.0664(5) 0.0607(2) 0.4150(2) 0.0449(15) Uani 1 1 d . . . . .
H203 H -0.115337 0.055305 0.430317 0.054 Uiso 1 1 calc R U . . .
C204 C -0.0183(4) 0.0307(2) 0.4013(2) 0.0410(14) Uani 1 1 d . . . . .
H204 H -0.034609 0.005491 0.407109 0.049 Uiso 1 1 calc R U . . .
C205 C 0.0542(4) 0.03767(18) 0.3789(2) 0.0330(12) Uani 1 1 d . . . . .
C210 C 0.3429(4) 0.06228(19) 0.0667(2) 0.0381(13) Uani 1 1 d . . . . .
C211 C 0.2690(4) 0.07883(18) 0.0803(2) 0.0358(13) Uani 1 1 d . . . . .
C212 C 0.2086(5) 0.0977(2) 0.0461(2) 0.0407(14) Uani 1 1 d . . . . .
H212 H 0.157635 0.108687 0.055304 0.049 Uiso 1 1 calc R U . . .
C213 C 0.2206(5) 0.1009(2) 0.0001(2) 0.0445(15) Uani 1 1 d . . . . .
C214 C 0.2965(5) 0.0843(2) -0.0123(2) 0.0524(18) Uani 1 1 d . . . . .
H214 H 0.307331 0.086102 -0.043729 0.063 Uiso 1 1 calc R U . . .
C215 C 0.3557(5) 0.0655(2) 0.0203(2) 0.0499(17) Uani 1 1 d . . . . .
H215 H 0.406402 0.054468 0.010801 0.060 Uiso 1 1 calc R U . . .
C220 C 0.4556(4) -0.12953(18) 0.1981(2) 0.0357(13) Uani 1 1 d . . . . .
C221 C 0.5453(4) -0.13599(19) 0.1975(2) 0.0394(14) Uani 1 1 d . . . . .
H221 H 0.580877 -0.115310 0.191011 0.047 Uiso 1 1 calc R U . . .
C222 C 0.5843(5) -0.1711(2) 0.2058(3) 0.0465(16) Uani 1 1 d . . . . .
C223 C 0.5302(5) -0.2006(2) 0.2150(3) 0.0552(19) Uani 1 1 d . . . . .
H223 H 0.554769 -0.225142 0.220705 0.066 Uiso 1 1 calc R U . . .
C224 C 0.4420(5) -0.1954(2) 0.2162(3) 0.0509(17) Uani 1 1 d . . . . .
H224 H 0.406791 -0.216197 0.222649 0.061 Uiso 1 1 calc R U . . .
C225 C 0.4041(4) -0.15995(19) 0.2080(2) 0.0397(14) Uani 1 1 d . . . . .
C230 C 0.0269(4) -0.08664(18) 0.2595(2) 0.0350(12) Uani 1 1 d . . . . .
C231 C -0.0302(4) -0.09975(19) 0.2194(2) 0.0413(14) Uani 1 1 d . . . . .
H231 H -0.071710 -0.082873 0.202766 0.050 Uiso 1 1 calc R U . . .
C232 C -0.0262(4) -0.1362(2) 0.2044(2) 0.0425(14) Uani 1 1 d . . . . .
H232 H -0.066475 -0.144080 0.177885 0.051 Uiso 1 1 calc R U . . .
C233 C 0.0339(4) -0.16241(19) 0.2260(2) 0.0414(14) Uani 1 1 d . . . . .
C234 C 0.0904(4) -0.14974(19) 0.2647(3) 0.0418(14) Uani 1 1 d . . . . .
H234 H 0.132743 -0.166777 0.280328 0.050 Uiso 1 1 calc R U . . .
C235 C 0.0877(4) -0.11303(18) 0.2818(2) 0.0342(12) Uani 1 1 d . . . . .
C240 C 0.1951(4) 0.13448(18) 0.3520(2) 0.0349(13) Uani 1 1 d . . . . .
C241 C 0.1586(4) 0.15810(18) 0.3145(2) 0.0353(13) Uani 1 1 d . . . . .
C242 C 0.1620(5) 0.19661(19) 0.3205(2) 0.0431(15) Uani 1 1 d . . . . .
H242 H 0.137971 0.212621 0.295384 0.052 Uiso 1 1 calc R U . . .
C243 C 0.1997(5) 0.2124(2) 0.3624(3) 0.0498(16) Uani 1 1 d . . . . .
H243 H 0.199385 0.239079 0.365889 0.060 Uiso 1 1 calc R U . . .
C244 C 0.2382(6) 0.1902(2) 0.3997(3) 0.0519(17) Uani 1 1 d . . . . .
C245 C 0.2347(5) 0.15167(19) 0.3935(2) 0.0402(14) Uani 1 1 d . . . . .
H245 H 0.260431 0.135986 0.418578 0.048 Uiso 1 1 calc R U . . .
C250 C 0.3935(4) -0.08134(17) 0.1189(2) 0.0307(12) Uani 1 1 d . . . . .
C251 C 0.4148(4) -0.11131(19) 0.0909(2) 0.0383(14) Uani 1 1 d . . . . .
H251 H 0.437126 -0.134047 0.105686 0.046 Uiso 1 1 calc R U . . .
C252 C 0.4045(4) -0.1089(2) 0.0423(2) 0.0430(14) Uani 1 1 d . . . . .
C253 C 0.3758(5) -0.0745(2) 0.0224(2) 0.0488(16) Uani 1 1 d . . . . .
H253 H 0.371531 -0.071471 -0.010494 0.059 Uiso 1 1 calc R U . . .
C254 C 0.3534(4) -0.0446(2) 0.0491(2) 0.0436(15) Uani 1 1 d . . . . .
H254 H 0.333031 -0.021727 0.033890 0.052 Uiso 1 1 calc R U . . .
C255 C 0.3599(4) -0.04711(18) 0.0977(2) 0.0342(12) Uani 1 1 d . . . . .
C260 C 0.2334(4) -0.13515(17) 0.3506(2) 0.0327(12) Uani 1 1 d . . . . .
C261 C 0.2956(4) -0.14026(17) 0.3208(2) 0.0328(12) Uani 1 1 d . . . . .
C262 C 0.3514(4) -0.17135(19) 0.3290(2) 0.0405(14) Uani 1 1 d . . . . .
H262 H 0.393148 -0.175955 0.308670 0.049 Uiso 1 1 calc R U . . .
C263 C 0.3474(4) -0.19528(19) 0.3655(3) 0.0437(15) Uani 1 1 d . . . . .
H263 H 0.386348 -0.216231 0.369868 0.052 Uiso 1 1 calc R U . . .
C264 C 0.2874(4) -0.18989(19) 0.3968(2) 0.0398(14) Uani 1 1 d . . . . .
C265 C 0.2300(4) -0.15968(18) 0.3885(2) 0.0381(14) Uani 1 1 d . . . . .
H265 H 0.187834 -0.155456 0.408748 0.046 Uiso 1 1 calc R U . . .
C270 C 0.0791(4) -0.09919(18) 0.3779(2) 0.0368(13) Uani 1 1 d . . . . .
C271 C 0.0798(4) -0.0737(2) 0.4145(2) 0.0401(14) Uani 1 1 d . . . . .
C272 C 0.0193(5) -0.0783(2) 0.4454(3) 0.0524(17) Uani 1 1 d . . . . .
H272 H 0.018038 -0.060764 0.470135 0.063 Uiso 1 1 calc R U . . .
C273 C -0.0388(5) -0.1085(2) 0.4403(3) 0.0553(18) Uani 1 1 d . . . . .
H273 H -0.078936 -0.111210 0.461996 0.066 Uiso 1 1 calc R U . . .
C274 C -0.0406(5) -0.1349(2) 0.4045(3) 0.0520(16) Uani 1 1 d . . . . .
C275 C 0.0193(4) -0.1294(2) 0.3737(3) 0.0438(15) Uani 1 1 d . . . . .
H275 H 0.019786 -0.146868 0.348720 0.053 Uiso 1 1 calc R U . . .
C276 C -0.1006(5) -0.1691(3) 0.4000(3) 0.061(2) Uani 1 1 d . . . . .
C300 C 0.5256(4) -0.04515(18) 0.2475(2) 0.0351(13) Uani 1 1 d . . . . .
C301 C 0.5028(4) -0.05124(17) 0.1991(2) 0.0306(12) Uani 1 1 d . . . . .
C302 C 0.5527(4) -0.03605(18) 0.1670(2) 0.0344(13) Uani 1 1 d . . . . .
H302 H 0.535386 -0.040659 0.134556 0.041 Uiso 1 1 calc R U . . .
C303 C 0.6273(4) -0.0143(2) 0.1816(2) 0.0401(14) Uani 1 1 d . . . . .
C304 C 0.6497(4) -0.0084(2) 0.2297(2) 0.0457(16) Uani 1 1 d . . . . .
H304 H 0.700412 0.006183 0.240741 0.055 Uiso 1 1 calc R U . . .
C305 C 0.6004(4) -0.0230(2) 0.2619(2) 0.0430(15) Uani 1 1 d . . . . .
H305 H 0.617580 -0.017900 0.294228 0.052 Uiso 1 1 calc R U . . .
C306 C 0.3513(4) 0.06326(17) 0.3797(2) 0.0329(12) Uani 1 1 d . . . . .
C307 C 0.2668(4) 0.06566(17) 0.3930(2) 0.0325(12) Uani 1 1 d . . . . .
C308 C 0.2540(4) 0.05508(17) 0.4376(2) 0.0357(13) Uani 1 1 d . . . . .
H308 H 0.196832 0.057492 0.445847 0.043 Uiso 1 1 calc R U . . .
C310 C 0.4032(4) 0.0376(2) 0.4571(2) 0.0399(14) Uani 1 1 d . . . . .
H310 H 0.450493 0.027692 0.478648 0.048 Uiso 1 1 calc R U . . .
C311 C 0.4178(4) 0.0481(2) 0.4130(2) 0.0403(14) Uani 1 1 d . . . . .
H311 H 0.474921 0.045007 0.404901 0.048 Uiso 1 1 calc R U . . .
C312 C 0.3037(5) 0.0325(2) 0.5207(2) 0.0471(16) Uani 1 1 d . . . . .
C313 C 0.3809(6) 0.0147(3) 0.5504(3) 0.066(2) Uani 1 1 d . . . . .
H31A H 0.433430 0.030070 0.549060 0.099 Uiso 1 1 calc R U . . .
H31B H 0.369839 0.013194 0.582821 0.099 Uiso 1 1 calc R U . . .
H31C H 0.390063 -0.010758 0.538757 0.099 Uiso 1 1 calc R U . . .
C314 C 0.2887(6) 0.0719(3) 0.5436(3) 0.065(2) Uani 1 1 d . . . . .
H31D H 0.238416 0.084640 0.525164 0.097 Uiso 1 1 calc R U . . .
H31E H 0.277038 0.068076 0.575608 0.097 Uiso 1 1 calc R U . . .
H31F H 0.341413 0.087549 0.544146 0.097 Uiso 1 1 calc R U . . .
C315 C 0.2204(6) 0.0105(3) 0.5210(3) 0.068(2) Uani 1 1 d . . . . .
H31G H 0.171949 0.023235 0.501140 0.102 Uiso 1 1 calc R U . . .
H31H H 0.227623 -0.015036 0.509013 0.102 Uiso 1 1 calc R U . . .
H31I H 0.207400 0.008915 0.553077 0.102 Uiso 1 1 calc R U . . .
C316 C 0.0394(5) -0.2039(2) 0.2097(3) 0.0509(17) Uani 1 1 d . . . . .
C317 C -0.0253(6) -0.2119(2) 0.1653(3) 0.063(2) Uani 1 1 d . . . . .
H31J H -0.012838 -0.195119 0.140188 0.095 Uiso 1 1 calc R U . . .
H31K H -0.019292 -0.238266 0.155893 0.095 Uiso 1 1 calc R U . . .
H31L H -0.085440 -0.207501 0.171335 0.095 Uiso 1 1 calc R U . . .
C318 C 0.1323(5) -0.2119(2) 0.1993(4) 0.071(3) Uani 1 1 d . . . . .
H31M H 0.145505 -0.194774 0.174594 0.107 Uiso 1 1 calc R U . . .
H31N H 0.174864 -0.207826 0.227652 0.107 Uiso 1 1 calc R U . . .
H31O H 0.135867 -0.238097 0.188861 0.107 Uiso 1 1 calc R U . . .
C319 C 0.0184(6) -0.2303(2) 0.2479(3) 0.065(2) Uani 1 1 d . . . . .
H31P H 0.059313 -0.225549 0.276779 0.097 Uiso 1 1 calc R U . . .
H31Q H -0.041934 -0.225796 0.253580 0.097 Uiso 1 1 calc R U . . .
H31R H 0.024215 -0.256562 0.238137 0.097 Uiso 1 1 calc R U . . .
C320 C 0.2858(5) -0.2173(2) 0.4377(3) 0.0494(16) Uani 1 1 d . . . . .
C321 C 0.3771(6) -0.2191(3) 0.4671(3) 0.070(2) Uani 1 1 d . . . . .
H32A H 0.420323 -0.226444 0.447158 0.105 Uiso 1 1 calc R U . . .
H32B H 0.392413 -0.194199 0.480797 0.105 Uiso 1 1 calc R U . . .
H32C H 0.376968 -0.237740 0.492107 0.105 Uiso 1 1 calc R U . . .
C322 C 0.2636(7) -0.2568(2) 0.4177(3) 0.076(3) Uani 1 1 d . . . . .
H32D H 0.306772 -0.264131 0.397692 0.114 Uiso 1 1 calc R U . . .
H32E H 0.265114 -0.274927 0.443359 0.114 Uiso 1 1 calc R U . . .
H32F H 0.204770 -0.256516 0.399133 0.114 Uiso 1 1 calc R U . . .
C323 C 0.2188(8) -0.2059(3) 0.4687(4) 0.105(4) Uani 1 1 d . . . . .
H32G H 0.160208 -0.204767 0.449931 0.158 Uiso 1 1 calc R U . . .
H32H H 0.218763 -0.224564 0.493751 0.158 Uiso 1 1 calc R U . . .
H32I H 0.234207 -0.181024 0.482441 0.158 Uiso 1 1 calc R U . . .
C324 C 0.6831(5) -0.1760(3) 0.2040(3) 0.063(2) Uani 1 1 d . . . . .
C325 C 0.7179(6) -0.2129(3) 0.2261(5) 0.101(4) Uani 1 1 d . . . . .
H32J H 0.707283 -0.213841 0.258604 0.151 Uiso 1 1 calc R U . . .
H32K H 0.687662 -0.234083 0.208622 0.151 Uiso 1 1 calc R U . . .
H32L H 0.781122 -0.214695 0.225226 0.151 Uiso 1 1 calc R U . . .
C326 C 0.6977(8) -0.1733(5) 0.1548(4) 0.153(7) Uani 1 1 d . . . . .
H32M H 0.674611 -0.149200 0.141497 0.230 Uiso 1 1 calc R U . . .
H32N H 0.760810 -0.174803 0.153373 0.230 Uiso 1 1 calc R U . . .
H32O H 0.667350 -0.194191 0.136769 0.230 Uiso 1 1 calc R U . . .
C327 C 0.7350(6) -0.1452(4) 0.2331(5) 0.113(4) Uani 1 1 d . . . . .
H32P H 0.725068 -0.147124 0.265635 0.169 Uiso 1 1 calc R U . . .
H32Q H 0.797818 -0.148299 0.231623 0.169 Uiso 1 1 calc R U . . .
H32R H 0.715594 -0.120328 0.220575 0.169 Uiso 1 1 calc R U . . .
C328 C 0.1294(4) 0.08103(19) 0.1343(2) 0.0353(13) Uani 1 1 d . . . . .
C329 C 0.0887(4) 0.04570(18) 0.1227(2) 0.0343(12) Uani 1 1 d . . . . .
C330 C -0.0038(4) 0.0453(2) 0.1135(2) 0.0430(15) Uani 1 1 d . . . . .
H330 H -0.033608 0.022088 0.105598 0.052 Uiso 1 1 calc R U . . .
C331 C -0.0521(4) 0.0782(2) 0.1157(2) 0.0466(15) Uani 1 1 d . . . . .
H331 H -0.114378 0.076923 0.109306 0.056 Uiso 1 1 calc R U . . .
C332 C -0.0119(4) 0.1134(2) 0.1271(2) 0.0445(15) Uani 1 1 d . . . . .
C333 C 0.0802(4) 0.1139(2) 0.1367(2) 0.0402(14) Uani 1 1 d . . . . .
H333 H 0.109587 0.137102 0.144939 0.048 Uiso 1 1 calc R U . . .
C334 C -0.0655(5) 0.1498(2) 0.1271(3) 0.060(2) Uani 1 1 d . . . . .
C360 C 0.1553(5) 0.1226(2) -0.0362(3) 0.0553(18) Uani 1 1 d . . . . .
C460 C 0.2775(8) 0.2086(2) 0.4465(3) 0.078(3) Uani 1 1 d . . . . .
C361 C 0.3209(9) 0.1799(3) 0.4818(3) 0.101(4) Uani 1 1 d . . . . .
H36A H 0.278005 0.160506 0.486910 0.151 Uiso 1 1 calc R U . . .
H36B H 0.370491 0.168099 0.469784 0.151 Uiso 1 1 calc R U . . .
H36C H 0.342103 0.192699 0.511433 0.151 Uiso 1 1 calc R U . . .
C461 C 0.1229(8) 0.0968(3) -0.0776(3) 0.098(4) Uani 1 1 d . . . . .
H46A H 0.092955 0.074849 -0.066668 0.146 Uiso 1 1 calc R U . . .
H46B H 0.081959 0.110703 -0.100783 0.146 Uiso 1 1 calc R U . . .
H46C H 0.173154 0.088205 -0.091989 0.146 Uiso 1 1 calc R U . . .
C362 C 0.2016(7) 0.1565(3) -0.0523(4) 0.084(3) Uani 1 1 d . . . . .
H36D H 0.221977 0.172819 -0.025441 0.125 Uiso 1 1 calc R U . . .
H36E H 0.252097 0.148156 -0.066576 0.125 Uiso 1 1 calc R U . . .
H36F H 0.160902 0.170655 -0.075370 0.125 Uiso 1 1 calc R U . . .
C462 C 0.3431(10) 0.2383(4) 0.4387(4) 0.115(4) Uani 1 1 d . . . . .
H46D H 0.315126 0.256801 0.415913 0.173 Uiso 1 1 calc R U . . .
H46E H 0.364270 0.251062 0.468317 0.173 Uiso 1 1 calc R U . . .
H46F H 0.392658 0.226461 0.426668 0.173 Uiso 1 1 calc R U . . .
C363 C 0.0744(6) 0.1358(4) -0.0159(4) 0.104(4) Uani 1 1 d . . . . .
H36G H 0.044046 0.113761 -0.005334 0.156 Uiso 1 1 calc R U . . .
H36H H 0.092736 0.152606 0.010738 0.156 Uiso 1 1 calc R U . . .
H36I H 0.034586 0.149326 -0.039916 0.156 Uiso 1 1 calc R U . . .
C463 C 0.2003(10) 0.2297(3) 0.4659(4) 0.110(4) Uani 1 1 d . . . . .
H46G H 0.155542 0.211334 0.471551 0.165 Uiso 1 1 calc R U . . .
H46H H 0.223411 0.242538 0.495212 0.165 Uiso 1 1 calc R U . . .
H46I H 0.174041 0.248394 0.442874 0.165 Uiso 1 1 calc R U . . .
C364 C -0.0653(17) 0.1692(6) 0.0830(7) 0.288(15) Uani 1 1 d . . . . .
H36J H -0.004590 0.173517 0.078015 0.432 Uiso 1 1 calc R U . . .
H36K H -0.095662 0.153619 0.057452 0.432 Uiso 1 1 calc R U . . .
H36L H -0.095676 0.193472 0.083607 0.432 Uiso 1 1 calc R U . . .
C464 C -0.1049(5) 0.1318(2) 0.4178(3) 0.0486(16) Uani 1 1 d . . . . .
C365 C -0.0512(6) 0.1606(2) 0.4500(3) 0.0580(19) Uani 1 1 d . . . . .
H36M H -0.000758 0.168954 0.435675 0.087 Uiso 1 1 calc R U . . .
H36N H -0.088210 0.182402 0.454521 0.087 Uiso 1 1 calc R U . . .
H36O H -0.030319 0.148801 0.480297 0.087 Uiso 1 1 calc R U . . .
C465 C -0.0262(11) 0.1757(5) 0.1631(9) 0.245(12) Uani 1 1 d . . . . .
H46J H 0.034852 0.180710 0.159171 0.368 Uiso 1 1 calc R U . . .
H46K H -0.059265 0.199512 0.160488 0.368 Uiso 1 1 calc R U . . .
H46L H -0.027630 0.164552 0.193962 0.368 Uiso 1 1 calc R U . . .
C366 C -0.1395(6) 0.1518(3) 0.3711(3) 0.068(2) Uani 1 1 d . . . . .
H36P H -0.089728 0.159934 0.356059 0.102 Uiso 1 1 calc R U . . .
H36Q H -0.176283 0.134270 0.350412 0.102 Uiso 1 1 calc R U . . .
H36R H -0.174426 0.173924 0.377149 0.102 Uiso 1 1 calc R U . . .
C466 C -0.1544(9) 0.1435(4) 0.1343(8) 0.188(9) Uani 1 1 d . . . . .
H46M H -0.183069 0.125964 0.110499 0.281 Uiso 1 1 calc R U . . .
H46N H -0.154689 0.132562 0.165465 0.281 Uiso 1 1 calc R U . . .
H46O H -0.186324 0.167522 0.131991 0.281 Uiso 1 1 calc R U . . .
C367 C -0.1049(5) 0.0822(2) 0.2703(3) 0.058(2) Uani 1 1 d . . . . .
H36S H -0.119102 0.107719 0.258170 0.087 Uiso 1 1 calc R U . . .
H36T H -0.156372 0.065866 0.262563 0.087 Uiso 1 1 calc R U . . .
H36U H -0.088182 0.083371 0.304379 0.087 Uiso 1 1 calc R U . . .
C467 C -0.1822(5) 0.1194(3) 0.4407(3) 0.065(2) Uani 1 1 d . . . . .
H46P H -0.217305 0.101019 0.420593 0.098 Uiso 1 1 calc R U . . .
H46Q H -0.160668 0.107843 0.471063 0.098 Uiso 1 1 calc R U . . .
H46R H -0.218559 0.141444 0.445287 0.098 Uiso 1 1 calc R U . . .
C368 C -0.0301(4) 0.0666(2) 0.2488(3) 0.0442(15) Uani 1 1 d . . . . .
H36V H -0.046753 0.065999 0.214323 0.053 Uiso 1 1 calc R U . . .
H36W H 0.021476 0.083513 0.256162 0.053 Uiso 1 1 calc R U . . .
C468 C 0.2831(4) 0.12775(18) 0.1606(2) 0.0334(12) Uani 1 1 d . . . . .
C369 C 0.2756(4) 0.13628(18) 0.2075(2) 0.0363(13) Uani 1 1 d . . . . .
C469 C -0.1287(12) -0.1804(6) 0.3503(5) 0.207(10) Uani 1 1 d . . . . .
H46S H -0.159868 -0.159306 0.333131 0.310 Uiso 1 1 calc R U . . .
H46T H -0.076896 -0.186920 0.336065 0.310 Uiso 1 1 calc R U . . .
H46U H -0.167854 -0.202310 0.349086 0.310 Uiso 1 1 calc R U . . .
C370 C 0.3004(5) 0.1723(2) 0.2238(3) 0.0514(18) Uani 1 1 d . . . . .
H370 H 0.293573 0.179245 0.254798 0.062 Uiso 1 1 calc R U . . .
C470 C -0.1808(10) -0.1617(4) 0.4221(9) 0.224(11) Uani 1 1 d . . . . .
H47A H -0.163101 -0.154249 0.454812 0.336 Uiso 1 1 calc R U . . .
H47B H -0.215138 -0.141291 0.405189 0.336 Uiso 1 1 calc R U . . .
H47C H -0.216652 -0.184660 0.420737 0.336 Uiso 1 1 calc R U . . .
C371 C -0.0537(9) -0.2022(3) 0.4243(6) 0.132(6) Uani 1 1 d . . . . .
H37A H -0.034101 -0.195862 0.457178 0.197 Uiso 1 1 calc R U . . .
H37B H -0.093644 -0.223892 0.422268 0.197 Uiso 1 1 calc R U . . .
H37C H -0.002686 -0.208503 0.409247 0.197 Uiso 1 1 calc R U . . .
C471 C 0.3350(6) 0.1981(2) 0.1955(3) 0.057(2) Uani 1 1 d . . . . .
H471 H 0.353511 0.222140 0.208040 0.068 Uiso 1 1 calc R U . . .
C372 C 0.4226(6) -0.1435(2) 0.0136(3) 0.0592(19) Uani 1 1 d . . . . .
C472 C 0.3434(5) 0.19011(19) 0.1495(3) 0.0469(16) Uani 1 1 d . . . . .
C373 C 0.3176(4) 0.15463(18) 0.1327(2) 0.0381(14) Uani 1 1 d . . . . .
H373 H 0.323327 0.148262 0.101450 0.046 Uiso 1 1 calc R U . . .
C473 C 0.5159(7) -0.1577(3) 0.0295(3) 0.085(3) Uani 1 1 d . . . . .
H47D H 0.523976 -0.162926 0.063207 0.127 Uiso 1 1 calc R U . . .
H47E H 0.525549 -0.180972 0.012610 0.127 Uiso 1 1 calc R U . . .
H47F H 0.558109 -0.138445 0.023069 0.127 Uiso 1 1 calc R U . . .
C374 C 0.4108(7) -0.1356(4) -0.0381(3) 0.094(3) Uani 1 1 d . . . . .
H37D H 0.350974 -0.126448 -0.048512 0.140 Uiso 1 1 calc R U . . .
H37E H 0.453170 -0.116349 -0.044444 0.140 Uiso 1 1 calc R U . . .
H37F H 0.420610 -0.158876 -0.054902 0.140 Uiso 1 1 calc R U . . .
C375 C 0.3563(10) -0.1741(4) 0.0223(5) 0.120(5) Uani 1 1 d . . . . .
H37G H 0.362914 -0.179700 0.055890 0.181 Uiso 1 1 calc R U . . .
H37H H 0.296443 -0.165105 0.011505 0.181 Uiso 1 1 calc R U . . .
H37I H 0.367095 -0.197131 0.005226 0.181 Uiso 1 1 calc R U . . .
C376 C 0.6845(5) 0.0015(3) 0.1470(3) 0.0575(19) Uani 1 1 d . . . . .
C377 C 0.7659(8) -0.0220(6) 0.1509(5) 0.155(7) Uani 1 1 d . . . . .
H37J H 0.750024 -0.048291 0.143226 0.232 Uiso 1 1 calc R U . . .
H37K H 0.803581 -0.012437 0.129050 0.232 Uiso 1 1 calc R U . . .
H37L H 0.797591 -0.020540 0.182903 0.232 Uiso 1 1 calc R U . . .
C378 C 0.6379(6) 0.0002(3) 0.0972(3) 0.075(3) Uani 1 1 d . . . . .
H37M H 0.584362 0.015583 0.094413 0.113 Uiso 1 1 calc R U . . .
H37N H 0.676699 0.010282 0.076244 0.113 Uiso 1 1 calc R U . . .
H37O H 0.622332 -0.025948 0.088515 0.113 Uiso 1 1 calc R U . . .
C379 C 0.7069(13) 0.0420(4) 0.1585(5) 0.172(8) Uani 1 1 d . . . . .
H37P H 0.652698 0.056889 0.155814 0.258 Uiso 1 1 calc R U . . .
H37Q H 0.738260 0.043701 0.190604 0.258 Uiso 1 1 calc R U . . .
H37R H 0.744251 0.051804 0.136752 0.258 Uiso 1 1 calc R U . . .
O1 O 0.2914(3) 0.05115(11) 0.17148(13) 0.0295(8) Uani 1 1 d . . . . .
O2 O 0.4383(3) 0.07865(14) 0.24951(16) 0.0437(11) Uani 1 1 d D U . . .
H2 H 0.458(2) 0.0870(10) 0.270(3) 0.052 Uiso 1 1 calc R U . . .
O3 O 0.2422(3) 0.11086(11) 0.23435(14) 0.0346(9) Uani 1 1 d . . . . .
O4 O 0.1758(3) 0.06578(11) 0.30384(14) 0.0320(9) Uani 1 1 d . . . . .
O5 O 0.0233(3) -0.05153(12) 0.27467(15) 0.0356(9) Uani 1 1 d . . . . .
O6 O 0.1966(3) -0.06005(11) 0.33168(14) 0.0318(8) Uani 1 1 d . . . . .
O7 O -0.0067(3) 0.02950(12) 0.26533(16) 0.0384(10) Uani 1 1 d . . . . .
H7 H -0.057172 0.014571 0.267596 0.046 Uiso 1 1 calc R U . . .
O8 O 0.0999(3) 0.00922(12) 0.36311(14) 0.0339(9) Uani 1 1 d . . . . .
O9 O 0.3002(3) -0.11674(11) 0.28481(14) 0.0323(9) Uani 1 1 d . . . . .
O10 O 0.3319(2) -0.07272(12) 0.20173(14) 0.0311(8) Uani 1 1 d . . . . .
O11 O 0.2794(2) 0.00193(11) 0.31092(13) 0.0295(8) Uani 1 1 d . . . . .
H11 H 0.297683 0.006206 0.345200 0.035 Uiso 1 1 calc R U . . .
O12 O 0.1712(2) 0.02584(11) 0.22520(13) 0.0277(8) Uani 1 1 d . . . . .
H12 H 0.126500 0.043770 0.208868 0.033 Uiso 1 1 calc R U . . .
O13 O 0.3510(2) -0.00046(11) 0.23624(13) 0.0283(8) Uani 1 1 d . . . . .
H13 H 0.410687 0.001350 0.226773 0.034 Uiso 1 1 calc R U . . .
O14 O 0.1937(2) -0.04545(11) 0.23740(13) 0.0277(8) Uani 1 1 d . . . . .
H14 H 0.160975 -0.069504 0.229058 0.033 Uiso 1 1 calc R U . . .
O15 O 0.1608(3) -0.06598(12) 0.13114(15) 0.0387(10) Uani 1 1 d . . . . .
H15 H 0.123422 -0.057609 0.103875 0.046 Uiso 1 1 calc R U . . .
O16 O 0.3669(3) 0.07438(12) 0.33759(14) 0.0345(9) Uani 1 1 d . . . . .
O17 O 0.4782(3) -0.05951(12) 0.27823(14) 0.0342(9) Uani 1 1 d . . . . .
O20 O 0.3161(3) -0.15657(13) 0.20945(17) 0.0429(11) Uani 1 1 d . . . . .
H20 H 0.307062 -0.137204 0.224819 0.064 Uiso 1 1 calc R U . . .
O21 O 0.3385(3) -0.01852(12) 0.12377(13) 0.0332(9) Uani 1 1 d . . . . .
O24 O 0.1392(3) -0.04464(13) 0.42303(15) 0.0430(10) Uani 1 1 d . . . . .
H24 H 0.138450 -0.031702 0.398619 0.065 Uiso 1 1 calc R U . . .
O30 O 0.1166(3) 0.14406(13) 0.27233(15) 0.0415(10) Uani 1 1 d . . . . .
H30 H 0.151803 0.130608 0.260013 0.062 Uiso 1 1 calc R U . . .
O31 O 0.4056(3) 0.04386(14) 0.09705(16) 0.0430(11) Uani 1 1 d . . . . .
H31 H 0.383246 0.024830 0.107986 0.065 Uiso 1 1 calc R U . . .
P5 P 0.17935(10) 0.08424(4) 0.35159(5) 0.0299(3) Uani 1 1 d . . . . .
P6 P 0.41356(9) -0.08305(4) 0.18096(5) 0.0292(3) Uani 1 1 d . . . . .
P7 P 0.24710(10) 0.08203(4) 0.13966(5) 0.0314(3) Uani 1 1 d . . . . .
P8 P 0.15384(10) -0.09846(4) 0.33554(5) 0.0324(3) Uani 1 1 d . . . . .
Tb1 Tb 0.30127(2) 0.05589(2) 0.26373(2) 0.02904(9) Uani 1 1 d . . . . .
Tb2 Tb 0.33250(2) -0.05424(2) 0.28402(2) 0.02811(9) Uani 1 1 d . . . . .
Tb3 Tb 0.23704(2) -0.01430(2) 0.17325(2) 0.02863(9) Uani 1 1 d . . . . .
Tb4 Tb 0.12632(2) -0.00515(2) 0.28895(2) 0.02868(9) Uani 1 1 d . . . . .
O32 O 0.1347(3) 0.01457(12) 0.11976(14) 0.0357(9) Uani 1 1 d . . . . .
C700 C 0.1572(5) -0.1060(2) 0.1365(3) 0.0557(18) Uani 1 1 d . . . . .
H70A H 0.099610 -0.112997 0.145263 0.067 Uiso 1 1 calc R U . . .
H70B H 0.203466 -0.113934 0.162269 0.067 Uiso 1 1 calc R U . . .
C701 C 0.1695(6) -0.1270(3) 0.0926(4) 0.073(2) Uani 1 1 d . . . . .
H70C H 0.166492 -0.154270 0.098091 0.109 Uiso 1 1 calc R U . . .
H70D H 0.123121 -0.119724 0.067097 0.109 Uiso 1 1 calc R U . . .
H70E H 0.227000 -0.120662 0.084107 0.109 Uiso 1 1 calc R U . . .
C1A C 0.3208(4) 0.04115(19) 0.4707(2) 0.0365(13) Uani 1 1 d . . . . .
C600 C 0.3806(5) 0.21928(19) 0.1191(2) 0.0575(19) Uani 1 1 d D . . . .
C601 C 0.3873(9) 0.2042(4) 0.0696(4) 0.057(4) Uani 0.557(15) 1 d D . P A 1
H60A H 0.329820 0.194614 0.055039 0.085 Uiso 0.557(15) 1 calc R U P A 1
H60B H 0.405723 0.224659 0.050461 0.085 Uiso 0.557(15) 1 calc R U P A 1
H60C H 0.430526 0.183679 0.071907 0.085 Uiso 0.557(15) 1 calc R U P A 1
C602 C 0.3133(10) 0.2518(4) 0.1112(5) 0.074(5) Uani 0.557(15) 1 d D . P A 1
H60D H 0.256432 0.241859 0.096206 0.111 Uiso 0.557(15) 1 calc R U P A 1
H60E H 0.306673 0.263181 0.141305 0.111 Uiso 0.557(15) 1 calc R U P A 1
H60F H 0.333910 0.270941 0.090931 0.111 Uiso 0.557(15) 1 calc R U P A 1
C603 C 0.4668(9) 0.2339(5) 0.1417(5) 0.101(8) Uani 0.557(15) 1 d D . P A 1
H60G H 0.488527 0.252517 0.121174 0.151 Uiso 0.557(15) 1 calc R U P A 1
H60H H 0.460260 0.245831 0.171535 0.151 Uiso 0.557(15) 1 calc R U P A 1
H60I H 0.508721 0.212925 0.147359 0.151 Uiso 0.557(15) 1 calc R U P A 1
C605 C 0.4093(12) 0.2563(4) 0.1460(6) 0.066(6) Uani 0.443(15) 1 d D . P A 2
H60J H 0.450294 0.250190 0.174420 0.099 Uiso 0.443(15) 1 calc R U P A 2
H60K H 0.438282 0.272965 0.126064 0.099 Uiso 0.443(15) 1 calc R U P A 2
H60L H 0.357525 0.268984 0.154602 0.099 Uiso 0.443(15) 1 calc R U P A 2
C606 C 0.4663(10) 0.2034(5) 0.1049(8) 0.088(8) Uani 0.443(15) 1 d D . P A 2
H60M H 0.507500 0.197023 0.133144 0.132 Uiso 0.443(15) 1 calc R U P A 2
H60N H 0.453019 0.180718 0.085800 0.132 Uiso 0.443(15) 1 calc R U P A 2
H60O H 0.492887 0.222532 0.086922 0.132 Uiso 0.443(15) 1 calc R U P A 2
C604 C 0.3181(13) 0.2290(6) 0.0759(6) 0.099(9) Uani 0.443(15) 1 d D . P A 2
H60P H 0.345182 0.247800 0.057743 0.149 Uiso 0.443(15) 1 calc R U P A 2
H60Q H 0.304359 0.206176 0.057048 0.149 Uiso 0.443(15) 1 calc R U P A 2
H60R H 0.263977 0.239375 0.084752 0.149 Uiso 0.443(15) 1 calc R U P A 2
O1P O 0.5616(3) -0.08544(16) 0.35968(19) 0.0569(13) Uani 1 1 d D . . . .
H1P H 0.535699 -0.080331 0.332711 0.085 Uiso 1 1 calc R U . . .
O9U O 0.5312(5) 0.0964(3) 0.3339(3) 0.130(4) Uani 1 1 d D . . . .
H9U H 0.547929 0.112526 0.315907 0.195 Uiso 1 1 calc R U . . .
C2U C 0.5043(6) 0.0793(3) 0.1667(3) 0.081(3) Uani 1 1 d D U . . .
H2U1 H 0.564301 0.085449 0.161930 0.122 Uiso 1 1 calc R U . . .
H2U2 H 0.490143 0.053381 0.156144 0.122 Uiso 1 1 calc R U . . .
H2U3 H 0.462969 0.096866 0.148769 0.122 Uiso 1 1 calc R U . . .
C1P C 0.5660(7) -0.1255(2) 0.3657(4) 0.102(4) Uani 1 1 d D . . . .
H1P1 H 0.508210 -0.135575 0.370696 0.122 Uiso 1 1 calc R U . . .
H1P2 H 0.610226 -0.132205 0.392978 0.122 Uiso 1 1 calc R U . . .
C10U C 0.6027(8) 0.0691(5) 0.3483(5) 0.151(7) Uani 1 1 d D . . . .
H10A H 0.626356 0.073224 0.381692 0.181 Uiso 1 1 calc R U . . .
H10B H 0.578648 0.043168 0.344966 0.181 Uiso 1 1 calc R U . . .
C11U C 0.6715(10) 0.0725(5) 0.3216(6) 0.141(6) Uani 1 1 d . . . . .
H11A H 0.717313 0.053899 0.332398 0.212 Uiso 1 1 calc R U . . .
H11B H 0.648753 0.067947 0.288550 0.212 Uiso 1 1 calc R U . . .
H11C H 0.696464 0.098005 0.325277 0.212 Uiso 1 1 calc R U . . .
C1U C 0.4975(9) 0.0824(5) 0.2158(4) 0.142(5) Uani 1 1 d D U . . .
H1U1 H 0.546380 0.065882 0.229789 0.171 Uiso 1 1 calc R U . . .
H1U2 H 0.519806 0.108406 0.222576 0.171 Uiso 1 1 calc R U . . .
C2P C 0.5913(11) -0.1410(4) 0.3222(5) 0.137(5) Uani 1 1 d D . . . .
H2P1 H 0.595262 -0.168589 0.324523 0.206 Uiso 1 1 calc R U . . .
H2P2 H 0.547016 -0.134021 0.295528 0.206 Uiso 1 1 calc R U . . .
H2P3 H 0.648506 -0.130668 0.317696 0.206 Uiso 1 1 calc R U . . .
O1I O 0.0687(3) -0.03558(15) 0.05387(15) 0.0487(12) Uani 1 1 d D . . . .
H1I H 0.081501 -0.014640 0.066823 0.073 Uiso 1 1 calc R U . . .
C1I C 0.1122(5) -0.0392(2) 0.0139(2) 0.0547(18) Uani 1 1 d D . . . .
H1I1 H 0.072920 -0.052409 -0.011297 0.066 Uiso 1 1 calc R U . . .
H1I2 H 0.165645 -0.054831 0.022183 0.066 Uiso 1 1 calc R U . . .
C2I C 0.1381(5) -0.0011(2) -0.0043(3) 0.0564(19) Uani 1 1 d D . . . .
H2I1 H 0.167642 -0.004996 -0.031671 0.085 Uiso 1 1 calc R U . . .
H2I2 H 0.085349 0.014292 -0.013262 0.085 Uiso 1 1 calc R U . . .
H2I3 H 0.178072 0.011870 0.020217 0.085 Uiso 1 1 calc R U . . .
O18 O 0.3968(3) -0.06058(14) 0.36372(15) 0.0423(10) Uani 1 1 d D . . B 1
H18A H 0.428517 -0.084936 0.364142 0.051 Uiso 0.8 1 calc R U P B 1
H18B H 0.443214 -0.040996 0.367431 0.051 Uiso 1 1 calc R U . B 1
C380 C 0.366(2) -0.0602(9) 0.4080(6) 0.047(7) Uani 0.2 1 d D . P B 1
H38A H 0.301360 -0.060267 0.402812 0.056 Uiso 0.2 1 calc R U P B 1
H38B H 0.386223 -0.036548 0.424657 0.056 Uiso 0.2 1 calc R U P B 1
C381 C 0.400(4) -0.0941(11) 0.4391(13) 0.076(13) Uani 0.2 1 d D . P B 1
H38C H 0.376986 -0.092436 0.468845 0.114 Uiso 0.2 1 calc R U P B 1
H38D H 0.379173 -0.117652 0.423109 0.114 Uiso 0.2 1 calc R U P B 1
H38E H 0.464074 -0.093924 0.444963 0.114 Uiso 0.2 1 calc R U P B 1
O382 O 0.3195(4) -0.06145(18) 0.4393(2) 0.0486(15) Uani 0.8 1 d D . P C 2
H382 H 0.266692 -0.054537 0.434260 0.073 Uiso 0.8 1 calc R U P C 2
C383 C 0.3310(6) -0.0886(3) 0.4761(3) 0.053(2) Uani 0.8 1 d D . P C 2
H38F H 0.283689 -0.107779 0.470818 0.063 Uiso 0.8 1 calc R U P C 2
H38G H 0.328638 -0.076101 0.506441 0.063 Uiso 0.8 1 calc R U P C 2
C384 C 0.4201(6) -0.1074(3) 0.4765(4) 0.069(3) Uani 0.8 1 d D . P C 2
H38H H 0.429350 -0.126258 0.501604 0.104 Uiso 0.8 1 calc R U P C 2
H38I H 0.421676 -0.119816 0.446367 0.104 Uiso 0.8 1 calc R U P C 2
H38J H 0.466465 -0.088251 0.481864 0.104 Uiso 0.8 1 calc R U P C 2
O400 O -0.1334(4) -0.02081(16) 0.27349(19) 0.0580(13) Uiso 1 1 d D . . . .
H400 H -0.136543 -0.040858 0.257772 0.087 Uiso 1 1 calc R U . . .
C401 C -0.1580(7) -0.0282(3) 0.3176(3) 0.073(2) Uiso 1 1 d D . . . .
H40A H -0.204310 -0.010091 0.323385 0.087 Uiso 1 1 calc R U . . .
H40B H -0.106678 -0.024485 0.342325 0.087 Uiso 1 1 calc R U . . .
C402 C -0.1922(7) -0.0684(3) 0.3200(4) 0.095(4) Uani 1 1 d D . . . .
H40C H -0.208894 -0.072845 0.350885 0.143 Uiso 1 1 calc R U . . .
H40D H -0.243568 -0.071862 0.295846 0.143 Uiso 1 1 calc R U . . .
H40E H -0.146065 -0.086237 0.314762 0.143 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -9.1472 9.1891 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 -1 19 0.0917
8 -1 8 0.0645
-8 1 -8 0.0380
0 1 -19 0.0731
9 -1 -9 0.0949
-7 0 15 0.1131
-2 -22 -3 0.0131
2 22 3 0.0150
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
C205 C200 C201 120.6(6) . . ?
C205 C200 P5 118.0(4) . . ?
C201 C200 P5 121.4(5) . . ?
C202 C201 C200 121.9(6) . . ?
C202 C201 H201 119.0 . . ?
C200 C201 H201 119.0 . . ?
C201 C202 C203 116.3(6) . . ?
C201 C202 C464 119.9(6) . . ?
C203 C202 C464 123.8(6) . . ?
C204 C203 C202 123.2(6) . . ?
C204 C203 H203 118.4 . . ?
C202 C203 H203 118.4 . . ?
C203 C204 C205 119.9(7) . . ?
C203 C204 H204 120.0 . . ?
C205 C204 H204 120.0 . . ?
O8 C205 C204 121.5(6) . . ?
O8 C205 C200 120.8(5) . . ?
C204 C205 C200 117.7(6) . . ?
O31 C210 C211 123.3(5) . . ?
O31 C210 C215 117.9(6) . . ?
C211 C210 C215 118.8(6) . . ?
C210 C211 C212 118.6(6) . . ?
C210 C211 P7 125.2(5) . . ?
C212 C211 P7 116.0(5) . . ?
C213 C212 C211 123.0(6) . . ?
C213 C212 H212 118.5 . . ?
C211 C212 H212 118.5 . . ?
C212 C213 C214 116.9(6) . . ?
C212 C213 C360 122.0(7) . . ?
C214 C213 C360 121.1(6) . . ?
C215 C214 C213 121.1(6) . . ?
C215 C214 H214 119.4 . . ?
C213 C214 H214 119.4 . . ?
C214 C215 C210 121.6(7) . . ?
C214 C215 H215 119.2 . . ?
C210 C215 H215 119.2 . . ?
C225 C220 C221 118.0(6) . . ?
C225 C220 P6 124.6(5) . . ?
C221 C220 P6 117.2(5) . . ?
C222 C221 C220 123.1(6) . . ?
C222 C221 H221 118.4 . . ?
C220 C221 H221 118.4 . . ?
C221 C222 C223 116.9(6) . . ?
C221 C222 C324 120.1(7) . . ?
C223 C222 C324 123.1(7) . . ?
C224 C223 C222 121.7(7) . . ?
C224 C223 H223 119.1 . . ?
C222 C223 H223 119.1 . . ?
C223 C224 C225 120.6(7) . . ?
C223 C224 H224 119.7 . . ?
C225 C224 H224 119.7 . . ?
O20 C225 C224 117.8(6) . . ?
O20 C225 C220 122.5(6) . . ?
C224 C225 C220 119.7(6) . . ?
O5 C230 C235 122.0(6) . . ?
O5 C230 C231 121.7(6) . . ?
C235 C230 C231 116.2(6) . . ?
C232 C231 C230 121.0(6) . . ?
C232 C231 H231 119.5 . . ?
C230 C231 H231 119.5 . . ?
C231 C232 C233 123.1(6) . . ?
C231 C232 H232 118.5 . . ?
C233 C232 H232 118.5 . . ?
C234 C233 C232 116.2(6) . . ?
C234 C233 C316 119.8(6) . . ?
C232 C233 C316 123.9(6) . . ?
C233 C234 C235 122.7(6) . . ?
C233 C234 H234 118.7 . . ?
C235 C234 H234 118.7 . . ?
C234 C235 C230 120.7(6) . . ?
C234 C235 P8 122.0(5) . . ?
C230 C235 P8 117.1(5) . . ?
C245 C240 C241 118.1(6) . . ?
C245 C240 P5 118.5(5) . . ?
C241 C240 P5 122.8(5) . . ?
C242 C241 O30 118.1(6) . . ?
C242 C241 C240 119.1(6) . . ?
O30 C241 C240 122.8(6) . . ?
C241 C242 C243 120.9(6) . . ?
C241 C242 H242 119.5 . . ?
C243 C242 H242 119.5 . . ?
C242 C243 C244 121.7(7) . . ?
C242 C243 H243 119.2 . . ?
C244 C243 H243 119.2 . . ?
C245 C244 C243 117.1(7) . . ?
C245 C244 C460 122.4(7) . . ?
C243 C244 C460 120.4(7) . . ?
C244 C245 C240 123.1(6) . . ?
C244 C245 H245 118.5 . . ?
C240 C245 H245 118.5 . . ?
C251 C250 C255 119.9(6) . . ?
C251 C250 P6 122.5(5) . . ?
C255 C250 P6 117.5(4) . . ?
C252 C251 C250 122.3(7) . . ?
C252 C251 H251 118.8 . . ?
C250 C251 H251 118.8 . . ?
C253 C252 C251 116.9(6) . . ?
C253 C252 C372 123.2(7) . . ?
C251 C252 C372 119.9(7) . . ?
C254 C253 C252 122.0(7) . . ?
C254 C253 H253 119.0 . . ?
C252 C253 H253 119.0 . . ?
C253 C254 C255 121.7(7) . . ?
C253 C254 H254 119.2 . . ?
C255 C254 H254 119.2 . . ?
O21 C255 C254 122.3(6) . . ?
O21 C255 C250 120.7(5) . . ?
C254 C255 C250 117.0(6) . . ?
C261 C260 C265 120.9(6) . . ?
C261 C260 P8 116.9(5) . . ?
C265 C260 P8 122.0(5) . . ?
O9 C261 C260 121.4(5) . . ?
O9 C261 C262 121.1(5) . . ?
C260 C261 C262 117.5(6) . . ?
C263 C262 C261 121.5(6) . . ?
C263 C262 H262 119.2 . . ?
C261 C262 H262 119.2 . . ?
C262 C263 C264 121.9(6) . . ?
C262 C263 H263 119.1 . . ?
C264 C263 H263 119.1 . . ?
C265 C264 C263 117.4(6) . . ?
C265 C264 C320 122.5(6) . . ?
C263 C264 C320 120.1(6) . . ?
C264 C265 C260 120.8(6) . . ?
C264 C265 H265 119.6 . . ?
C260 C265 H265 119.6 . . ?
C271 C270 C275 119.4(6) . . ?
C271 C270 P8 125.1(5) . . ?
C275 C270 P8 115.4(5) . . ?
O24 C271 C270 123.4(6) . . ?
O24 C271 C272 117.7(6) . . ?
C270 C271 C272 118.8(7) . . ?
C273 C272 C271 120.4(7) . . ?
C273 C272 H272 119.8 . . ?
C271 C272 H272 119.8 . . ?
C272 C273 C274 122.3(6) . . ?
C272 C273 H273 118.8 . . ?
C274 C273 H273 118.8 . . ?
C275 C274 C273 116.4(7) . . ?
C275 C274 C276 120.6(8) . . ?
C273 C274 C276 122.9(7) . . ?
C274 C275 C270 122.6(7) . . ?
C274 C275 H275 118.7 . . ?
C270 C275 H275 118.7 . . ?
C469 C276 C371 107.0(13) . . ?
C469 C276 C470 108.7(13) . . ?
C371 C276 C470 107.9(12) . . ?
C469 C276 C274 112.4(8) . . ?
C371 C276 C274 109.9(8) . . ?
C470 C276 C274 110.7(9) . . ?
O17 C300 C305 121.6(6) . . ?
O17 C300 C301 121.7(5) . . ?
C305 C300 C301 116.7(6) . . ?
C302 C301 C300 121.5(6) . . ?
C302 C301 P6 121.4(5) . . ?
C300 C301 P6 116.8(5) . . ?
C303 C302 C301 121.4(6) . . ?
C303 C302 H302 119.3 . . ?
C301 C302 H302 119.3 . . ?
C302 C303 C304 116.9(6) . . ?
C302 C303 C376 122.1(6) . . ?
C304 C303 C376 121.0(6) . . ?
C305 C304 C303 122.3(6) . . ?
C305 C304 H304 118.8 . . ?
C303 C304 H304 118.8 . . ?
C304 C305 C300 121.2(6) . . ?
C304 C305 H305 119.4 . . ?
C300 C305 H305 119.4 . . ?
O16 C306 C311 121.7(5) . . ?
O16 C306 C307 122.1(6) . . ?
C311 C306 C307 116.2(6) . . ?
C308 C307 C306 120.3(6) . . ?
C308 C307 P5 121.6(5) . . ?
C306 C307 P5 118.0(5) . . ?
C1A C308 C307 122.9(6) . . ?
C1A C308 H308 118.5 . . ?
C307 C308 H308 118.5 . . ?
C311 C310 C1A 121.4(6) . . ?
C311 C310 H310 119.3 . . ?
C1A C310 H310 119.3 . . ?
C310 C311 C306 122.2(6) . . ?
C310 C311 H311 118.9 . . ?
C306 C311 H311 118.9 . . ?
C313 C312 C315 112.6(7) . . ?
C313 C312 C1A 112.8(6) . . ?
C315 C312 C1A 112.1(6) . . ?
C313 C312 C314 106.6(7) . . ?
C315 C312 C314 106.1(7) . . ?
C1A C312 C314 105.9(6) . . ?
C312 C313 H31A 109.5 . . ?
C312 C313 H31B 109.5 . . ?
H31A C313 H31B 109.5 . . ?
C312 C313 H31C 109.5 . . ?
H31A C313 H31C 109.5 . . ?
H31B C313 H31C 109.5 . . ?
C312 C314 H31D 109.5 . . ?
C312 C314 H31E 109.5 . . ?
H31D C314 H31E 109.5 . . ?
C312 C314 H31F 109.5 . . ?
H31D C314 H31F 109.5 . . ?
H31E C314 H31F 109.5 . . ?
C312 C315 H31G 109.5 . . ?
C312 C315 H31H 109.5 . . ?
H31G C315 H31H 109.5 . . ?
C312 C315 H31I 109.5 . . ?
H31G C315 H31I 109.5 . . ?
H31H C315 H31I 109.5 . . ?
C319 C316 C317 108.3(7) . . ?
C319 C316 C318 109.8(7) . . ?
C317 C316 C318 108.0(7) . . ?
C319 C316 C233 109.4(7) . . ?
C317 C316 C233 112.0(6) . . ?
C318 C316 C233 109.3(6) . . ?
C316 C317 H31J 109.5 . . ?
C316 C317 H31K 109.5 . . ?
H31J C317 H31K 109.5 . . ?
C316 C317 H31L 109.5 . . ?
H31J C317 H31L 109.5 . . ?
H31K C317 H31L 109.5 . . ?
C316 C318 H31M 109.5 . . ?
C316 C318 H31N 109.5 . . ?
H31M C318 H31N 109.5 . . ?
C316 C318 H31O 109.5 . . ?
H31M C318 H31O 109.5 . . ?
H31N C318 H31O 109.5 . . ?
C316 C319 H31P 109.5 . . ?
C316 C319 H31Q 109.5 . . ?
H31P C319 H31Q 109.5 . . ?
C316 C319 H31R 109.5 . . ?
H31P C319 H31R 109.5 . . ?
H31Q C319 H31R 109.5 . . ?
C323 C320 C321 109.3(8) . . ?
C323 C320 C322 109.5(8) . . ?
C321 C320 C322 107.9(7) . . ?
C323 C320 C264 112.2(6) . . ?
C321 C320 C264 109.4(6) . . ?
C322 C320 C264 108.4(7) . . ?
C320 C321 H32A 109.5 . . ?
C320 C321 H32B 109.5 . . ?
H32A C321 H32B 109.5 . . ?
C320 C321 H32C 109.5 . . ?
H32A C321 H32C 109.5 . . ?
H32B C321 H32C 109.5 . . ?
C320 C322 H32D 109.5 . . ?
C320 C322 H32E 109.5 . . ?
H32D C322 H32E 109.5 . . ?
C320 C322 H32F 109.5 . . ?
H32D C322 H32F 109.5 . . ?
H32E C322 H32F 109.5 . . ?
C320 C323 H32G 109.5 . . ?
C320 C323 H32H 109.5 . . ?
H32G C323 H32H 109.5 . . ?
C320 C323 H32I 109.5 . . ?
H32G C323 H32I 109.5 . . ?
H32H C323 H32I 109.5 . . ?
C326 C324 C325 111.4(10) . . ?
C326 C324 C327 109.9(11) . . ?
C325 C324 C327 105.2(9) . . ?
C326 C324 C222 108.7(8) . . ?
C325 C324 C222 111.7(7) . . ?
C327 C324 C222 109.7(7) . . ?
C324 C325 H32J 109.5 . . ?
C324 C325 H32K 109.5 . . ?
H32J C325 H32K 109.5 . . ?
C324 C325 H32L 109.5 . . ?
H32J C325 H32L 109.5 . . ?
H32K C325 H32L 109.5 . . ?
C324 C326 H32M 109.5 . . ?
C324 C326 H32N 109.5 . . ?
H32M C326 H32N 109.5 . . ?
C324 C326 H32O 109.5 . . ?
H32M C326 H32O 109.5 . . ?
H32N C326 H32O 109.5 . . ?
C324 C327 H32P 109.5 . . ?
C324 C327 H32Q 109.5 . . ?
H32P C327 H32Q 109.5 . . ?
C324 C327 H32R 109.5 . . ?
H32P C327 H32R 109.5 . . ?
H32Q C327 H32R 109.5 . . ?
C333 C328 C329 121.6(6) . . ?
C333 C328 P7 121.9(5) . . ?
C329 C328 P7 116.2(5) . . ?
O32 C329 C330 121.0(6) . . ?
O32 C329 C328 122.0(6) . . ?
C330 C329 C328 116.9(6) . . ?
C331 C330 C329 120.9(7) . . ?
C331 C330 H330 119.5 . . ?
C329 C330 H330 119.5 . . ?
C330 C331 C332 122.3(6) . . ?
C330 C331 H331 118.9 . . ?
C332 C331 H331 118.9 . . ?
C333 C332 C331 117.0(6) . . ?
C333 C332 C334 121.2(7) . . ?
C331 C332 C334 121.8(7) . . ?
C328 C333 C332 121.3(7) . . ?
C328 C333 H333 119.4 . . ?
C332 C333 H333 119.4 . . ?
C466 C334 C465 107.3(13) . . ?
C466 C334 C364 109.4(15) . . ?
C465 C334 C364 106.0(17) . . ?
C466 C334 C332 113.3(8) . . ?
C465 C334 C332 111.5(8) . . ?
C364 C334 C332 108.9(8) . . ?
C362 C360 C461 110.3(8) . . ?
C362 C360 C363 109.2(9) . . ?
C461 C360 C363 107.2(9) . . ?
C362 C360 C213 108.5(7) . . ?
C461 C360 C213 109.6(7) . . ?
C363 C360 C213 111.9(6) . . ?
C462 C460 C361 109.5(11) . . ?
C462 C460 C244 110.3(8) . . ?
C361 C460 C244 112.4(7) . . ?
C462 C460 C463 106.5(10) . . ?
C361 C460 C463 110.8(9) . . ?
C244 C460 C463 107.2(9) . . ?
C460 C361 H36A 109.5 . . ?
C460 C361 H36B 109.5 . . ?
H36A C361 H36B 109.5 . . ?
C460 C361 H36C 109.5 . . ?
H36A C361 H36C 109.5 . . ?
H36B C361 H36C 109.5 . . ?
C360 C461 H46A 109.5 . . ?
C360 C461 H46B 109.5 . . ?
H46A C461 H46B 109.5 . . ?
C360 C461 H46C 109.5 . . ?
H46A C461 H46C 109.5 . . ?
H46B C461 H46C 109.5 . . ?
C360 C362 H36D 109.5 . . ?
C360 C362 H36E 109.5 . . ?
H36D C362 H36E 109.5 . . ?
C360 C362 H36F 109.5 . . ?
H36D C362 H36F 109.5 . . ?
H36E C362 H36F 109.5 . . ?
C460 C462 H46D 109.5 . . ?
C460 C462 H46E 109.5 . . ?
H46D C462 H46E 109.5 . . ?
C460 C462 H46F 109.5 . . ?
H46D C462 H46F 109.5 . . ?
H46E C462 H46F 109.5 . . ?
C360 C363 H36G 109.5 . . ?
C360 C363 H36H 109.5 . . ?
H36G C363 H36H 109.5 . . ?
C360 C363 H36I 109.5 . . ?
H36G C363 H36I 109.5 . . ?
H36H C363 H36I 109.5 . . ?
C460 C463 H46G 109.5 . . ?
C460 C463 H46H 109.5 . . ?
H46G C463 H46H 109.5 . . ?
C460 C463 H46I 109.5 . . ?
H46G C463 H46I 109.5 . . ?
H46H C463 H46I 109.5 . . ?
C334 C364 H36J 109.5 . . ?
C334 C364 H36K 109.5 . . ?
H36J C364 H36K 109.5 . . ?
C334 C364 H36L 109.5 . . ?
H36J C364 H36L 109.5 . . ?
H36K C364 H36L 109.5 . . ?
C467 C464 C365 108.3(6) . . ?
C467 C464 C202 112.5(7) . . ?
C365 C464 C202 110.6(6) . . ?
C467 C464 C366 109.1(7) . . ?
C365 C464 C366 108.0(7) . . ?
C202 C464 C366 108.2(6) . . ?
C464 C365 H36M 109.5 . . ?
C464 C365 H36N 109.5 . . ?
H36M C365 H36N 109.5 . . ?
C464 C365 H36O 109.5 . . ?
H36M C365 H36O 109.5 . . ?
H36N C365 H36O 109.5 . . ?
C334 C465 H46J 109.5 . . ?
C334 C465 H46K 109.5 . . ?
H46J C465 H46K 109.5 . . ?
C334 C465 H46L 109.5 . . ?
H46J C465 H46L 109.5 . . ?
H46K C465 H46L 109.5 . . ?
C464 C366 H36P 109.5 . . ?
C464 C366 H36Q 109.5 . . ?
H36P C366 H36Q 109.5 . . ?
C464 C366 H36R 109.5 . . ?
H36P C366 H36R 109.5 . . ?
H36Q C366 H36R 109.5 . . ?
C334 C466 H46M 109.5 . . ?
C334 C466 H46N 109.5 . . ?
H46M C466 H46N 109.5 . . ?
C334 C466 H46O 109.5 . . ?
H46M C466 H46O 109.5 . . ?
H46N C466 H46O 109.5 . . ?
C368 C367 H36S 109.5 . . ?
C368 C367 H36T 109.5 . . ?
H36S C367 H36T 109.5 . . ?
C368 C367 H36U 109.5 . . ?
H36S C367 H36U 109.5 . . ?
H36T C367 H36U 109.5 . . ?
C464 C467 H46P 109.5 . . ?
C464 C467 H46Q 109.5 . . ?
H46P C467 H46Q 109.5 . . ?
C464 C467 H46R 109.5 . . ?
H46P C467 H46R 109.5 . . ?
H46Q C467 H46R 109.5 . . ?
O7 C368 C367 111.7(6) . . ?
O7 C368 H36V 109.3 . . ?
C367 C368 H36V 109.3 . . ?
O7 C368 H36W 109.3 . . ?
C367 C368 H36W 109.3 . . ?
H36V C368 H36W 107.9 . . ?
C373 C468 C369 120.0(6) . . ?
C373 C468 P7 123.0(5) . . ?
C369 C468 P7 116.9(5) . . ?
O3 C369 C370 121.8(6) . . ?
O3 C369 C468 120.5(6) . . ?
C370 C369 C468 117.6(6) . . ?
C276 C469 H46S 109.5 . . ?
C276 C469 H46T 109.5 . . ?
H46S C469 H46T 109.5 . . ?
C276 C469 H46U 109.5 . . ?
H46S C469 H46U 109.5 . . ?
H46T C469 H46U 109.5 . . ?
C471 C370 C369 120.9(7) . . ?
C471 C370 H370 119.6 . . ?
C369 C370 H370 119.6 . . ?
C276 C470 H47A 109.5 . . ?
C276 C470 H47B 109.5 . . ?
H47A C470 H47B 109.5 . . ?
C276 C470 H47C 109.5 . . ?
H47A C470 H47C 109.5 . . ?
H47B C470 H47C 109.5 . . ?
C276 C371 H37A 109.5 . . ?
C276 C371 H37B 109.5 . . ?
H37A C371 H37B 109.5 . . ?
C276 C371 H37C 109.5 . . ?
H37A C371 H37C 109.5 . . ?
H37B C371 H37C 109.5 . . ?
C472 C471 C370 122.2(7) . . ?
C472 C471 H471 118.9 . . ?
C370 C471 H471 118.9 . . ?
C374 C372 C473 109.1(7) . . ?
C374 C372 C252 112.8(8) . . ?
C473 C372 C252 110.0(7) . . ?
C374 C372 C375 108.2(9) . . ?
C473 C372 C375 109.6(10) . . ?
C252 C372 C375 107.1(7) . . ?
C373 C472 C471 117.3(6) . . ?
C373 C472 C600 121.8(6) . . ?
C471 C472 C600 120.9(7) . . ?
C472 C373 C468 122.0(6) . . ?
C472 C373 H373 119.0 . . ?
C468 C373 H373 119.0 . . ?
C372 C473 H47D 109.5 . . ?
C372 C473 H47E 109.5 . . ?
H47D C473 H47E 109.5 . . ?
C372 C473 H47F 109.5 . . ?
H47D C473 H47F 109.5 . . ?
H47E C473 H47F 109.5 . . ?
C372 C374 H37D 109.5 . . ?
C372 C374 H37E 109.5 . . ?
H37D C374 H37E 109.5 . . ?
C372 C374 H37F 109.5 . . ?
H37D C374 H37F 109.5 . . ?
H37E C374 H37F 109.5 . . ?
C372 C375 H37G 109.5 . . ?
C372 C375 H37H 109.5 . . ?
H37G C375 H37H 109.5 . . ?
C372 C375 H37I 109.5 . . ?
H37G C375 H37I 109.5 . . ?
H37H C375 H37I 109.5 . . ?
C377 C376 C379 110.7(12) . . ?
C377 C376 C378 109.1(9) . . ?
C379 C376 C378 107.4(10) . . ?
C377 C376 C303 107.9(8) . . ?
C379 C376 C303 109.7(7) . . ?
C378 C376 C303 112.0(6) . . ?
C376 C377 H37J 109.5 . . ?
C376 C377 H37K 109.5 . . ?
H37J C377 H37K 109.5 . . ?
C376 C377 H37L 109.5 . . ?
H37J C377 H37L 109.5 . . ?
H37K C377 H37L 109.5 . . ?
C376 C378 H37M 109.5 . . ?
C376 C378 H37N 109.5 . . ?
H37M C378 H37N 109.5 . . ?
C376 C378 H37O 109.5 . . ?
H37M C378 H37O 109.5 . . ?
H37N C378 H37O 109.5 . . ?
C376 C379 H37P 109.5 . . ?
C376 C379 H37Q 109.5 . . ?
H37P C379 H37Q 109.5 . . ?
C376 C379 H37R 109.5 . . ?
H37P C379 H37R 109.5 . . ?
H37Q C379 H37R 109.5 . . ?
P7 O1 Tb3 124.4(2) . . ?
P7 O1 Tb1 120.9(2) . . ?
Tb3 O1 Tb1 90.35(12) . . ?
C1U O2 Tb1 145.9(7) . . ?
C1U O2 H2 107.0 . . ?
Tb1 O2 H2 107.0 . . ?
C369 O3 Tb1 128.9(4) . . ?
P5 O4 Tb1 125.1(2) . . ?
P5 O4 Tb4 121.7(2) . . ?
Tb1 O4 Tb4 90.91(12) . . ?
C230 O5 Tb4 132.5(3) . . ?
P8 O6 Tb4 125.4(2) . . ?
P8 O6 Tb2 119.1(2) . . ?
Tb4 O6 Tb2 89.95(12) . . ?
C368 O7 Tb4 136.7(4) . . ?
C368 O7 H7 111.6 . . ?
Tb4 O7 H7 111.6 . . ?
C205 O8 Tb4 131.0(4) . . ?
C261 O9 Tb2 130.5(4) . . ?
P6 O10 Tb2 124.4(2) . . ?
P6 O10 Tb3 121.8(2) . . ?
Tb2 O10 Tb3 90.80(13) . . ?
Tb2 O11 Tb4 101.93(15) . . ?
Tb2 O11 Tb1 113.73(15) . . ?
Tb4 O11 Tb1 98.76(14) . . ?
Tb2 O11 H11 113.6 . . ?
Tb4 O11 H11 113.6 . . ?
Tb1 O11 H11 113.6 . . ?
Tb4 O12 Tb1 99.70(14) . . ?
Tb4 O12 Tb3 114.83(16) . . ?
Tb1 O12 Tb3 98.69(13) . . ?
Tb4 O12 H12 113.9 . . ?
Tb1 O12 H12 113.9 . . ?
Tb3 O12 H12 113.9 . . ?
Tb1 O13 Tb3 101.29(14) . . ?
Tb1 O13 Tb2 114.24(15) . . ?
Tb3 O13 Tb2 98.01(14) . . ?
Tb1 O13 H13 113.8 . . ?
Tb3 O13 H13 113.8 . . ?
Tb2 O13 H13 113.8 . . ?
Tb3 O14 Tb2 99.90(14) . . ?
Tb3 O14 Tb4 114.43(16) . . ?
Tb2 O14 Tb4 99.31(14) . . ?
Tb3 O14 H14 113.8 . . ?
Tb2 O14 H14 113.8 . . ?
Tb4 O14 H14 113.8 . . ?
C700 O15 Tb3 136.5(4) . . ?
C700 O15 H15 111.8 . . ?
Tb3 O15 H15 111.8 . . ?
C306 O16 Tb1 130.1(4) . . ?
C300 O17 Tb2 131.5(4) . . ?
C225 O20 H20 109.5 . . ?
C255 O21 Tb3 131.1(4) . . ?
C271 O24 H24 109.5 . . ?
C241 O30 H30 109.5 . . ?
C210 O31 H31 109.5 . . ?
O4 P5 C307 111.7(3) . . ?
O4 P5 C200 110.0(3) . . ?
C307 P5 C200 107.0(3) . . ?
O4 P5 C240 114.7(3) . . ?
C307 P5 C240 105.8(3) . . ?
C200 P5 C240 107.2(3) . . ?
O10 P6 C250 111.4(2) . . ?
O10 P6 C301 112.2(2) . . ?
C250 P6 C301 106.4(3) . . ?
O10 P6 C220 113.2(3) . . ?
C250 P6 C220 107.9(3) . . ?
C301 P6 C220 105.3(3) . . ?
O1 P7 C468 111.0(3) . . ?
O1 P7 C328 113.0(3) . . ?
C468 P7 C328 107.7(3) . . ?
O1 P7 C211 113.5(3) . . ?
C468 P7 C211 106.6(3) . . ?
C328 P7 C211 104.5(3) . . ?
O6 P8 C260 112.1(3) . . ?
O6 P8 C235 112.8(3) . . ?
C260 P8 C235 106.1(3) . . ?
O6 P8 C270 113.0(3) . . ?
C260 P8 C270 108.0(3) . . ?
C235 P8 C270 104.3(3) . . ?
O3 Tb1 O16 101.42(15) . . ?
O3 Tb1 O13 138.30(13) . . ?
O16 Tb1 O13 116.04(14) . . ?
O3 Tb1 O2 87.68(16) . . ?
O16 Tb1 O2 77.76(15) . . ?
O13 Tb1 O2 83.24(15) . . ?
O3 Tb1 O12 86.97(15) . . ?
O16 Tb1 O12 140.68(13) . . ?
O13 Tb1 O12 75.79(13) . . ?
O2 Tb1 O12 141.40(14) . . ?
O3 Tb1 O11 144.70(13) . . ?
O16 Tb1 O11 77.25(14) . . ?
O13 Tb1 O11 66.01(13) . . ?
O2 Tb1 O11 125.38(15) . . ?
O12 Tb1 O11 74.38(13) . . ?
O3 Tb1 O4 75.61(14) . . ?
O16 Tb1 O4 77.59(14) . . ?
O13 Tb1 O4 128.07(14) . . ?
O2 Tb1 O4 146.64(15) . . ?
O12 Tb1 O4 67.35(13) . . ?
O11 Tb1 O4 69.63(13) . . ?
O3 Tb1 O1 73.63(13) . . ?
O16 Tb1 O1 153.61(13) . . ?
O13 Tb1 O1 64.68(12) . . ?
O2 Tb1 O1 76.17(14) . . ?
O12 Tb1 O1 65.65(12) . . ?
O11 Tb1 O1 121.99(13) . . ?
O4 Tb1 O1 124.21(13) . . ?
O3 Tb1 Tb4 108.74(11) . . ?
O16 Tb1 Tb4 102.50(10) . . ?
O13 Tb1 Tb4 81.42(9) . . ?
O2 Tb1 Tb4 162.98(12) . . ?
O12 Tb1 Tb4 39.64(9) . . ?
O11 Tb1 Tb4 40.20(9) . . ?
O4 Tb1 Tb4 46.91(10) . . ?
O1 Tb1 Tb4 103.60(9) . . ?
O3 Tb1 Tb3 105.55(11) . . ?
O16 Tb1 Tb3 152.95(11) . . ?
O13 Tb1 Tb3 39.95(9) . . ?
O2 Tb1 Tb3 105.11(12) . . ?
O12 Tb1 Tb3 40.79(9) . . ?
O11 Tb1 Tb3 79.60(9) . . ?
O4 Tb1 Tb3 107.09(10) . . ?
O1 Tb1 Tb3 42.72(8) . . ?
Tb4 Tb1 Tb3 66.892(10) . . ?
O3 Tb1 Tb2 159.50(11) . . ?
O16 Tb1 Tb2 96.63(11) . . ?
O13 Tb1 Tb2 33.46(9) . . ?
O2 Tb1 Tb2 105.72(12) . . ?
O12 Tb1 Tb2 72.85(9) . . ?
O11 Tb1 Tb2 32.56(9) . . ?
O4 Tb1 Tb2 99.13(10) . . ?
O1 Tb1 Tb2 94.23(8) . . ?
Tb4 Tb1 Tb2 57.253(9) . . ?
Tb3 Tb1 Tb2 56.466(9) . . ?
O9 Tb2 O17 98.06(15) . . ?
O9 Tb2 O11 137.81(13) . . ?
O17 Tb2 O11 119.57(14) . . ?
O9 Tb2 O14 87.35(14) . . ?
O17 Tb2 O14 141.34(13) . . ?
O11 Tb2 O14 75.27(13) . . ?
O9 Tb2 O18 87.56(16) . . ?
O17 Tb2 O18 78.18(15) . . ?
O11 Tb2 O18 82.63(15) . . ?
O14 Tb2 O18 140.45(14) . . ?
O9 Tb2 O13 145.74(13) . . ?
O17 Tb2 O13 79.49(14) . . ?
O11 Tb2 O13 65.99(13) . . ?
O14 Tb2 O13 75.13(13) . . ?
O18 Tb2 O13 124.50(15) . . ?
O9 Tb2 O10 77.44(14) . . ?
O17 Tb2 O10 76.49(14) . . ?
O11 Tb2 O10 126.81(14) . . ?
O14 Tb2 O10 67.37(12) . . ?
O18 Tb2 O10 148.26(14) . . ?
O13 Tb2 O10 68.72(13) . . ?
O9 Tb2 O6 74.39(13) . . ?
O17 Tb2 O6 152.06(14) . . ?
O11 Tb2 O6 63.43(13) . . ?
O14 Tb2 O6 66.17(12) . . ?
O18 Tb2 O6 74.69(14) . . ?
O13 Tb2 O6 121.90(12) . . ?
O10 Tb2 O6 125.95(13) . . ?
O9 Tb2 Tb3 109.34(10) . . ?
O17 Tb2 Tb3 103.82(10) . . ?
O11 Tb2 Tb3 81.14(10) . . ?
O14 Tb2 Tb3 39.79(9) . . ?
O18 Tb2 Tb3 162.27(12) . . ?
O13 Tb2 Tb3 40.84(9) . . ?
O10 Tb2 Tb3 46.00(9) . . ?
O6 Tb2 Tb3 104.05(9) . . ?
O9 Tb2 Tb4 105.74(10) . . ?
O17 Tb2 Tb4 156.14(11) . . ?
O11 Tb2 Tb4 39.35(9) . . ?
O14 Tb2 Tb4 40.78(9) . . ?
O18 Tb2 Tb4 104.09(11) . . ?
O13 Tb2 Tb4 79.91(9) . . ?
O10 Tb2 Tb4 106.83(9) . . ?
O6 Tb2 Tb4 42.57(8) . . ?
Tb3 Tb2 Tb4 66.922(9) . . ?
O9 Tb2 Tb1 159.99(11) . . ?
O17 Tb2 Tb1 99.68(11) . . ?
O11 Tb2 Tb1 33.71(9) . . ?
O14 Tb2 Tb1 73.00(10) . . ?
O18 Tb2 Tb1 105.07(12) . . ?
O13 Tb2 Tb1 32.29(9) . . ?
O10 Tb2 Tb1 97.79(10) . . ?
O6 Tb2 Tb1 93.73(8) . . ?
Tb3 Tb2 Tb1 57.206(9) . . ?
Tb4 Tb2 Tb1 56.586(9) . . ?
O32 Tb3 O21 94.16(15) . . ?
O32 Tb3 O14 119.93(14) . . ?
O21 Tb3 O14 140.56(14) . . ?
O32 Tb3 O13 141.40(14) . . ?
O21 Tb3 O13 89.89(14) . . ?
O14 Tb3 O13 75.88(13) . . ?
O32 Tb3 O12 81.10(14) . . ?
O21 Tb3 O12 145.80(14) . . ?
O14 Tb3 O12 65.41(13) . . ?
O13 Tb3 O12 74.44(13) . . ?
O32 Tb3 O15 76.29(15) . . ?
O21 Tb3 O15 87.73(15) . . ?
O14 Tb3 O15 82.37(14) . . ?
O13 Tb3 O15 142.29(14) . . ?
O12 Tb3 O15 123.18(14) . . ?
O32 Tb3 O1 76.48(15) . . ?
O21 Tb3 O1 77.35(14) . . ?
O14 Tb3 O1 126.68(13) . . ?
O13 Tb3 O1 67.02(13) . . ?
O12 Tb3 O1 68.58(12) . . ?
O15 Tb3 O1 147.76(14) . . ?
O32 Tb3 O10 150.74(14) . . ?
O21 Tb3 O10 74.93(13) . . ?
O14 Tb3 O10 65.64(12) . . ?
O13 Tb3 O10 66.85(13) . . ?
O12 Tb3 O10 122.96(13) . . ?
O15 Tb3 O10 76.22(14) . . ?
O1 Tb3 O10 125.38(13) . . ?
O32 Tb3 Tb2 157.96(11) . . ?
O21 Tb3 Tb2 107.87(10) . . ?
O14 Tb3 Tb2 40.31(9) . . ?
O13 Tb3 Tb2 41.15(9) . . ?
O12 Tb3 Tb2 80.18(9) . . ?
O15 Tb3 Tb2 104.69(11) . . ?
O1 Tb3 Tb2 107.04(9) . . ?
O10 Tb3 Tb2 43.21(8) . . ?
O32 Tb3 Tb1 105.48(11) . . ?
O21 Tb3 Tb1 111.08(11) . . ?
O14 Tb3 Tb1 80.22(9) . . ?
O13 Tb3 Tb1 38.75(9) . . ?
O12 Tb3 Tb1 40.51(9) . . ?
O15 Tb3 Tb1 160.70(11) . . ?
O1 Tb3 Tb1 46.93(9) . . ?
O10 Tb3 Tb1 103.77(9) . . ?
Tb2 Tb3 Tb1 66.328(10) . . ?
O32 Tb3 Tb4 101.16(10) . . ?
O21 Tb3 Tb4 162.30(10) . . ?
O14 Tb3 Tb4 33.32(9) . . ?
O13 Tb3 Tb4 72.60(9) . . ?
O12 Tb3 Tb4 32.10(9) . . ?
O15 Tb3 Tb4 104.40(11) . . ?
O1 Tb3 Tb4 97.53(8) . . ?
O10 Tb3 Tb4 95.18(8) . . ?
Tb2 Tb3 Tb4 56.983(8) . . ?
Tb1 Tb3 Tb4 56.304(9) . . ?
O5 Tb4 O8 96.38(15) . . ?
O5 Tb4 O12 118.46(14) . . ?
O8 Tb4 O12 138.35(14) . . ?
O5 Tb4 O11 139.94(14) . . ?
O8 Tb4 O11 92.13(14) . . ?
O12 Tb4 O11 76.07(13) . . ?
O5 Tb4 O7 77.03(15) . . ?
O8 Tb4 O7 83.54(15) . . ?
O12 Tb4 O7 82.98(14) . . ?
O11 Tb4 O7 142.96(14) . . ?
O5 Tb4 O14 79.33(14) . . ?
O8 Tb4 O14 149.54(14) . . ?
O12 Tb4 O14 65.32(13) . . ?
O11 Tb4 O14 73.88(13) . . ?
O7 Tb4 O14 123.83(14) . . ?
O5 Tb4 O6 76.29(14) . . ?
O8 Tb4 O6 80.40(14) . . ?
O12 Tb4 O6 127.26(13) . . ?
O11 Tb4 O6 66.67(13) . . ?
O7 Tb4 O6 146.94(14) . . ?
O14 Tb4 O6 69.26(13) . . ?
O5 Tb4 O4 153.03(13) . . ?
O8 Tb4 O4 74.06(13) . . ?
O12 Tb4 O4 64.54(13) . . ?
O11 Tb4 O4 66.64(13) . . ?
O7 Tb4 O4 76.86(14) . . ?
O14 Tb4 O4 121.53(12) . . ?
O6 Tb4 O4 125.07(13) . . ?
O5 Tb4 Tb1 156.18(11) . . ?
O8 Tb4 Tb1 107.43(10) . . ?
O12 Tb4 Tb1 40.66(9) . . ?
O11 Tb4 Tb1 41.04(10) . . ?
O7 Tb4 Tb1 105.54(10) . . ?
O14 Tb4 Tb1 79.86(9) . . ?
O6 Tb4 Tb1 106.78(9) . . ?
O4 Tb4 Tb1 42.18(8) . . ?
O5 Tb4 Tb2 103.67(10) . . ?
O8 Tb4 Tb2 114.92(10) . . ?
O12 Tb4 Tb2 80.12(9) . . ?
O11 Tb4 Tb2 38.72(9) . . ?
O7 Tb4 Tb2 161.05(10) . . ?
O14 Tb4 Tb2 39.90(9) . . ?
O6 Tb4 Tb2 47.48(9) . . ?
O4 Tb4 Tb2 103.21(8) . . ?
Tb1 Tb4 Tb2 66.161(10) . . ?
O5 Tb4 Tb3 99.45(11) . . ?
O8 Tb4 Tb3 163.35(11) . . ?
O12 Tb4 Tb3 33.08(9) . . ?
O11 Tb4 Tb3 72.39(9) . . ?
O7 Tb4 Tb3 104.97(10) . . ?
O14 Tb4 Tb3 32.25(9) . . ?
O6 Tb4 Tb3 98.36(9) . . ?
O4 Tb4 Tb3 93.69(8) . . ?
Tb1 Tb4 Tb3 56.805(9) . . ?
Tb2 Tb4 Tb3 56.095(8) . . ?
C329 O32 Tb3 130.8(4) . . ?
O15 C700 C701 112.7(7) . . ?
O15 C700 H70A 109.1 . . ?
C701 C700 H70A 109.1 . . ?
O15 C700 H70B 109.1 . . ?
C701 C700 H70B 109.1 . . ?
H70A C700 H70B 107.8 . . ?
C700 C701 H70C 109.5 . . ?
C700 C701 H70D 109.5 . . ?
H70C C701 H70D 109.5 . . ?
C700 C701 H70E 109.5 . . ?
H70C C701 H70E 109.5 . . ?
H70D C701 H70E 109.5 . . ?
C308 C1A C310 116.8(6) . . ?
C308 C1A C312 120.3(6) . . ?
C310 C1A C312 122.8(6) . . ?
C603 C600 C472 111.9(9) . . ?
C604 C600 C472 112.8(10) . . ?
C603 C600 C602 110.0(8) . . ?
C472 C600 C602 106.8(7) . . ?
C603 C600 C601 110.3(7) . . ?
C472 C600 C601 112.6(7) . . ?
C602 C600 C601 105.0(7) . . ?
C604 C600 C606 109.2(8) . . ?
C472 C600 C606 108.6(9) . . ?
C604 C600 C605 108.8(8) . . ?
C472 C600 C605 112.7(8) . . ?
C606 C600 C605 104.4(7) . . ?
C600 C601 H60A 109.5 . . ?
C600 C601 H60B 109.5 . . ?
H60A C601 H60B 109.5 . . ?
C600 C601 H60C 109.5 . . ?
H60A C601 H60C 109.5 . . ?
H60B C601 H60C 109.5 . . ?
C600 C602 H60D 109.5 . . ?
C600 C602 H60E 109.5 . . ?
H60D C602 H60E 109.5 . . ?
C600 C602 H60F 109.5 . . ?
H60D C602 H60F 109.5 . . ?
H60E C602 H60F 109.5 . . ?
C600 C603 H60G 109.5 . . ?
C600 C603 H60H 109.5 . . ?
H60G C603 H60H 109.5 . . ?
C600 C603 H60I 109.5 . . ?
H60G C603 H60I 109.5 . . ?
H60H C603 H60I 109.5 . . ?
C600 C605 H60J 109.5 . . ?
C600 C605 H60K 109.5 . . ?
H60J C605 H60K 109.5 . . ?
C600 C605 H60L 109.5 . . ?
H60J C605 H60L 109.5 . . ?
H60K C605 H60L 109.5 . . ?
C600 C606 H60M 109.5 . . ?
C600 C606 H60N 109.5 . . ?
H60M C606 H60N 109.5 . . ?
C600 C606 H60O 109.5 . . ?
H60M C606 H60O 109.5 . . ?
H60N C606 H60O 109.5 . . ?
C600 C604 H60P 109.5 . . ?
C600 C604 H60Q 109.5 . . ?
H60P C604 H60Q 109.5 . . ?
C600 C604 H60R 109.5 . . ?
H60P C604 H60R 109.5 . . ?
H60Q C604 H60R 109.5 . . ?
C1P O1P H1P 109.5 . . ?
C10U O9U H9U 109.5 . . ?
C1U C2U H2U1 109.5 . . ?
C1U C2U H2U2 109.5 . . ?
H2U1 C2U H2U2 109.5 . . ?
C1U C2U H2U3 109.5 . . ?
H2U1 C2U H2U3 109.5 . . ?
H2U2 C2U H2U3 109.5 . . ?
O1P C1P C2P 106.2(10) . . ?
O1P C1P H1P1 110.5 . . ?
C2P C1P H1P1 110.5 . . ?
O1P C1P H1P2 110.5 . . ?
C2P C1P H1P2 110.5 . . ?
H1P1 C1P H1P2 108.7 . . ?
C11U C10U O9U 112.5(13) . . ?
C11U C10U H10A 109.1 . . ?
O9U C10U H10A 109.1 . . ?
C11U C10U H10B 109.1 . . ?
O9U C10U H10B 109.1 . . ?
H10A C10U H10B 107.8 . . ?
C10U C11U H11A 109.5 . . ?
C10U C11U H11B 109.5 . . ?
H11A C11U H11B 109.5 . . ?
C10U C11U H11C 109.5 . . ?
H11A C11U H11C 109.5 . . ?
H11B C11U H11C 109.5 . . ?
O2 C1U C2U 143.8(13) . . ?
O2 C1U H1U1 101.0 . . ?
C2U C1U H1U1 101.0 . . ?
O2 C1U H1U2 101.0 . . ?
C2U C1U H1U2 101.0 . . ?
H1U1 C1U H1U2 104.4 . . ?
C1P C2P H2P1 109.5 . . ?
C1P C2P H2P2 109.5 . . ?
H2P1 C2P H2P2 109.5 . . ?
C1P C2P H2P3 109.5 . . ?
H2P1 C2P H2P3 109.5 . . ?
H2P2 C2P H2P3 109.5 . . ?
C1I O1I H1I 109.5 . . ?
O1I C1I C2I 112.4(6) . . ?
O1I C1I H1I1 109.1 . . ?
C2I C1I H1I1 109.1 . . ?
O1I C1I H1I2 109.1 . . ?
C2I C1I H1I2 109.1 . . ?
H1I1 C1I H1I2 107.9 . . ?
C1I C2I H2I1 109.5 . . ?
C1I C2I H2I2 109.5 . . ?
H2I1 C2I H2I2 109.5 . . ?
C1I C2I H2I3 109.5 . . ?
H2I1 C2I H2I3 109.5 . . ?
H2I2 C2I H2I3 109.5 . . ?
C380 O18 Tb2 136.4(13) . . ?
C380 O18 H18A 103.1 . . ?
Tb2 O18 H18A 103.1 . . ?
C380 O18 H18B 103.1 . . ?
Tb2 O18 H18B 103.1 . . ?
H18A O18 H18B 105.1 . . ?
O18 C380 C381 113(2) . . ?
O18 C380 H38A 109.0 . . ?
C381 C380 H38A 109.0 . . ?
O18 C380 H38B 109.0 . . ?
C381 C380 H38B 109.0 . . ?
H38A C380 H38B 107.8 . . ?
C380 C381 H38C 109.5 . . ?
C380 C381 H38D 109.5 . . ?
H38C C381 H38D 109.5 . . ?
C380 C381 H38E 109.5 . . ?
H38C C381 H38E 109.5 . . ?
H38D C381 H38E 109.5 . . ?
C383 O382 H382 109.5 . . ?
O382 C383 C384 108.1(7) . . ?
O382 C383 H38F 110.1 . . ?
C384 C383 H38F 110.1 . . ?
O382 C383 H38G 110.1 . . ?
C384 C383 H38G 110.1 . . ?
H38F C383 H38G 108.4 . . ?
C383 C384 H38H 109.5 . . ?
C383 C384 H38I 109.5 . . ?
H38H C384 H38I 109.5 . . ?
C383 C384 H38J 109.5 . . ?
H38H C384 H38J 109.5 . . ?
H38I C384 H38J 109.5 . . ?
C401 O400 H400 109.5 . . ?
O400 C401 C402 110.8(7) . . ?
O400 C401 H40A 109.5 . . ?
C402 C401 H40A 109.5 . . ?
O400 C401 H40B 109.5 . . ?
C402 C401 H40B 109.5 . . ?
H40A C401 H40B 108.1 . . ?
C401 C402 H40C 109.5 . . ?
C401 C402 H40D 109.5 . . ?
H40C C402 H40D 109.5 . . ?
C401 C402 H40E 109.5 . . ?
H40C C402 H40E 109.5 . . ?
H40D C402 H40E 109.5 . . ?
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
C200 C205 1.400(9) . ?
C200 C201 1.406(8) . ?
C200 P5 1.790(6) . ?
C201 C202 1.378(9) . ?
C201 H201 0.9500 . ?
C202 C203 1.392(10) . ?
C202 C464 1.542(9) . ?
C203 C204 1.387(10) . ?
C203 H203 0.9500 . ?
C204 C205 1.395(9) . ?
C204 H204 0.9500 . ?
C205 O8 1.347(7) . ?
C210 O31 1.367(8) . ?
C210 C211 1.389(9) . ?
C210 C215 1.393(9) . ?
C211 C212 1.419(9) . ?
C211 P7 1.802(6) . ?
C212 C213 1.375(9) . ?
C212 H212 0.9500 . ?
C213 C214 1.404(10) . ?
C213 C360 1.542(10) . ?
C214 C215 1.379(11) . ?
C214 H214 0.9500 . ?
C215 H215 0.9500 . ?
C220 C225 1.392(9) . ?
C220 C221 1.401(9) . ?
C220 P6 1.809(7) . ?
C221 C222 1.384(10) . ?
C221 H221 0.9500 . ?
C222 C223 1.389(11) . ?
C222 C324 1.540(10) . ?
C223 C224 1.376(11) . ?
C223 H223 0.9500 . ?
C224 C225 1.388(10) . ?
C224 H224 0.9500 . ?
C225 O20 1.368(8) . ?
C230 O5 1.321(8) . ?
C230 C235 1.407(9) . ?
C230 C231 1.422(9) . ?
C231 C232 1.367(10) . ?
C231 H231 0.9500 . ?
C232 C233 1.389(10) . ?
C232 H232 0.9500 . ?
C233 C234 1.384(10) . ?
C233 C316 1.547(10) . ?
C234 C235 1.392(9) . ?
C234 H234 0.9500 . ?
C235 P8 1.799(7) . ?
C240 C245 1.399(9) . ?
C240 C241 1.416(9) . ?
C240 P5 1.794(7) . ?
C241 C242 1.374(9) . ?
C241 O30 1.383(8) . ?
C242 C243 1.380(10) . ?
C242 H242 0.9500 . ?
C243 C244 1.391(11) . ?
C243 H243 0.9500 . ?
C244 C245 1.375(10) . ?
C244 C460 1.541(11) . ?
C245 H245 0.9500 . ?
C250 C251 1.403(8) . ?
C250 C255 1.418(9) . ?
C250 P6 1.776(6) . ?
C251 C252 1.393(9) . ?
C251 H251 0.9500 . ?
C252 C253 1.389(11) . ?
C252 C372 1.529(10) . ?
C253 C254 1.385(10) . ?
C253 H253 0.9500 . ?
C254 C255 1.399(9) . ?
C254 H254 0.9500 . ?
C255 O21 1.332(7) . ?
C260 C261 1.393(8) . ?
C260 C265 1.407(9) . ?
C260 P8 1.793(6) . ?
C261 O9 1.344(7) . ?
C261 C262 1.393(9) . ?
C262 C263 1.362(9) . ?
C262 H262 0.9500 . ?
C263 C264 1.401(9) . ?
C263 H263 0.9500 . ?
C264 C265 1.384(9) . ?
C264 C320 1.533(9) . ?
C265 H265 0.9500 . ?
C270 C271 1.389(10) . ?
C270 C275 1.405(10) . ?
C270 P8 1.806(6) . ?
C271 O24 1.373(9) . ?
C271 C272 1.397(9) . ?
C272 C273 1.386(12) . ?
C272 H272 0.9500 . ?
C273 C274 1.391(12) . ?
C273 H273 0.9500 . ?
C274 C275 1.391(9) . ?
C274 C276 1.517(12) . ?
C275 H275 0.9500 . ?
C276 C469 1.490(16) . ?
C276 C371 1.492(14) . ?
C276 C470 1.499(14) . ?
C300 O17 1.334(8) . ?
C300 C305 1.402(9) . ?
C300 C301 1.408(9) . ?
C301 C302 1.400(8) . ?
C301 P6 1.791(6) . ?
C302 C303 1.393(9) . ?
C302 H302 0.9500 . ?
C303 C304 1.395(10) . ?
C303 C376 1.537(9) . ?
C304 C305 1.388(10) . ?
C304 H304 0.9500 . ?
C305 H305 0.9500 . ?
C306 O16 1.336(7) . ?
C306 C311 1.400(9) . ?
C306 C307 1.415(8) . ?
C307 C308 1.385(9) . ?
C307 P5 1.786(6) . ?
C308 C1A 1.384(9) . ?
C308 H308 0.9500 . ?
C310 C311 1.381(9) . ?
C310 C1A 1.391(9) . ?
C310 H310 0.9500 . ?
C311 H311 0.9500 . ?
C312 C313 1.494(10) . ?
C312 C315 1.500(11) . ?
C312 C1A 1.541(9) . ?
C312 C314 1.576(11) . ?
C313 H31A 0.9800 . ?
C313 H31B 0.9800 . ?
C313 H31C 0.9800 . ?
C314 H31D 0.9800 . ?
C314 H31E 0.9800 . ?
C314 H31F 0.9800 . ?
C315 H31G 0.9800 . ?
C315 H31H 0.9800 . ?
C315 H31I 0.9800 . ?
C316 C319 1.521(11) . ?
C316 C317 1.527(11) . ?
C316 C318 1.533(11) . ?
C317 H31J 0.9800 . ?
C317 H31K 0.9800 . ?
C317 H31L 0.9800 . ?
C318 H31M 0.9800 . ?
C318 H31N 0.9800 . ?
C318 H31O 0.9800 . ?
C319 H31P 0.9800 . ?
C319 H31Q 0.9800 . ?
C319 H31R 0.9800 . ?
C320 C323 1.523(12) . ?
C320 C321 1.528(11) . ?
C320 C322 1.529(12) . ?
C321 H32A 0.9800 . ?
C321 H32B 0.9800 . ?
C321 H32C 0.9800 . ?
C322 H32D 0.9800 . ?
C322 H32E 0.9800 . ?
C322 H32F 0.9800 . ?
C323 H32G 0.9800 . ?
C323 H32H 0.9800 . ?
C323 H32I 0.9800 . ?
C324 C326 1.479(13) . ?
C324 C325 1.515(13) . ?
C324 C327 1.526(15) . ?
C325 H32J 0.9800 . ?
C325 H32K 0.9800 . ?
C325 H32L 0.9800 . ?
C326 H32M 0.9800 . ?
C326 H32N 0.9800 . ?
C326 H32O 0.9800 . ?
C327 H32P 0.9800 . ?
C327 H32Q 0.9800 . ?
C327 H32R 0.9800 . ?
C328 C333 1.396(9) . ?
C328 C329 1.416(9) . ?
C328 P7 1.795(6) . ?
C329 O32 1.319(7) . ?
C329 C330 1.409(9) . ?
C330 C331 1.389(10) . ?
C330 H330 0.9500 . ?
C331 C332 1.407(11) . ?
C331 H331 0.9500 . ?
C332 C333 1.402(9) . ?
C332 C334 1.531(10) . ?
C333 H333 0.9500 . ?
C334 C466 1.434(14) . ?
C334 C465 1.449(17) . ?
C334 C364 1.450(16) . ?
C360 C362 1.505(12) . ?
C360 C461 1.529(13) . ?
C360 C363 1.529(13) . ?
C460 C462 1.497(15) . ?
C460 C361 1.520(14) . ?
C460 C463 1.578(16) . ?
C361 H36A 0.9800 . ?
C361 H36B 0.9800 . ?
C361 H36C 0.9800 . ?
C461 H46A 0.9800 . ?
C461 H46B 0.9800 . ?
C461 H46C 0.9800 . ?
C362 H36D 0.9800 . ?
C362 H36E 0.9800 . ?
C362 H36F 0.9800 . ?
C462 H46D 0.9800 . ?
C462 H46E 0.9800 . ?
C462 H46F 0.9800 . ?
C363 H36G 0.9800 . ?
C363 H36H 0.9800 . ?
C363 H36I 0.9800 . ?
C463 H46G 0.9800 . ?
C463 H46H 0.9800 . ?
C463 H46I 0.9800 . ?
C364 H36J 0.9800 . ?
C364 H36K 0.9800 . ?
C364 H36L 0.9800 . ?
C464 C467 1.512(10) . ?
C464 C365 1.533(11) . ?
C464 C366 1.547(11) . ?
C365 H36M 0.9800 . ?
C365 H36N 0.9800 . ?
C365 H36O 0.9800 . ?
C465 H46J 0.9800 . ?
C465 H46K 0.9800 . ?
C465 H46L 0.9800 . ?
C366 H36P 0.9800 . ?
C366 H36Q 0.9800 . ?
C366 H36R 0.9800 . ?
C466 H46M 0.9800 . ?
C466 H46N 0.9800 . ?
C466 H46O 0.9800 . ?
C367 C368 1.497(10) . ?
C367 H36S 0.9800 . ?
C367 H36T 0.9800 . ?
C367 H36U 0.9800 . ?
C467 H46P 0.9800 . ?
C467 H46Q 0.9800 . ?
C467 H46R 0.9800 . ?
C368 O7 1.427(8) . ?
C368 H36V 0.9900 . ?
C368 H36W 0.9900 . ?
C468 C373 1.402(8) . ?
C468 C369 1.413(8) . ?
C468 P7 1.785(7) . ?
C369 O3 1.341(7) . ?
C369 C370 1.391(10) . ?
C469 H46S 0.9800 . ?
C469 H46T 0.9800 . ?
C469 H46U 0.9800 . ?
C370 C471 1.388(10) . ?
C370 H370 0.9500 . ?
C470 H47A 0.9800 . ?
C470 H47B 0.9800 . ?
C470 H47C 0.9800 . ?
C371 H37A 0.9800 . ?
C371 H37B 0.9800 . ?
C371 H37C 0.9800 . ?
C471 C472 1.387(10) . ?
C471 H471 0.9500 . ?
C372 C374 1.503(12) . ?
C372 C473 1.525(13) . ?
C372 C375 1.537(14) . ?
C472 C373 1.382(10) . ?
C472 C600 1.522(9) . ?
C373 H373 0.9500 . ?
C473 H47D 0.9800 . ?
C473 H47E 0.9800 . ?
C473 H47F 0.9800 . ?
C374 H37D 0.9800 . ?
C374 H37E 0.9800 . ?
C374 H37F 0.9800 . ?
C375 H37G 0.9800 . ?
C375 H37H 0.9800 . ?
C375 H37I 0.9800 . ?
C376 C377 1.492(14) . ?
C376 C379 1.500(14) . ?
C376 C378 1.510(12) . ?
C377 H37J 0.9800 . ?
C377 H37K 0.9800 . ?
C377 H37L 0.9800 . ?
C378 H37M 0.9800 . ?
C378 H37N 0.9800 . ?
C378 H37O 0.9800 . ?
C379 H37P 0.9800 . ?
C379 H37Q 0.9800 . ?
C379 H37R 0.9800 . ?
O1 P7 1.522(4) . ?
O1 Tb3 2.466(4) . ?
O1 Tb1 2.655(4) . ?
O2 C1U 1.438(8) . ?
O2 Tb1 2.353(4) . ?
O2 H2 0.69(8) . ?
O3 Tb1 2.258(4) . ?
O4 P5 1.521(4) . ?
O4 Tb1 2.426(4) . ?
O4 Tb4 2.639(4) . ?
O5 Tb4 2.276(4) . ?
O6 P8 1.522(4) . ?
O6 Tb4 2.463(4) . ?
O6 Tb2 2.683(4) . ?
O7 Tb4 2.395(4) . ?
O7 H7 0.9500 . ?
O8 Tb4 2.301(4) . ?
O9 Tb2 2.268(4) . ?
O10 P6 1.518(4) . ?
O10 Tb2 2.467(4) . ?
O10 Tb3 2.592(4) . ?
O11 Tb2 2.327(4) . ?
O11 Tb4 2.359(4) . ?
O11 Tb1 2.400(4) . ?
O11 H11 1.0000 . ?
O12 Tb4 2.338(4) . ?
O12 Tb1 2.388(4) . ?
O12 Tb3 2.402(4) . ?
O12 H12 1.0000 . ?
O13 Tb1 2.320(4) . ?
O13 Tb3 2.380(4) . ?
O13 Tb2 2.394(4) . ?
O13 H13 1.0000 . ?
O14 Tb3 2.341(4) . ?
O14 Tb2 2.366(4) . ?
O14 Tb4 2.410(4) . ?
O14 H14 1.0000 . ?
O15 C700 1.427(9) . ?
O15 Tb3 2.402(4) . ?
O15 H15 0.9500 . ?
O16 Tb1 2.314(4) . ?
O17 Tb2 2.282(4) . ?
O20 H20 0.8400 . ?
O21 Tb3 2.280(4) . ?
O24 H24 0.8400 . ?
O30 H30 0.8400 . ?
O31 H31 0.8400 . ?
Tb1 Tb4 3.6131(5) . ?
Tb1 Tb3 3.6340(5) . ?
Tb1 Tb2 3.9592(5) . ?
Tb2 O18 2.376(4) . ?
Tb2 Tb3 3.6035(5) . ?
Tb2 Tb4 3.6406(5) . ?
Tb3 O32 2.275(4) . ?
Tb3 Tb4 3.9943(5) . ?
C700 C701 1.507(12) . ?
C700 H70A 0.9900 . ?
C700 H70B 0.9900 . ?
C701 H70C 0.9800 . ?
C701 H70D 0.9800 . ?
C701 H70E 0.9800 . ?
C600 C603 1.481(10) . ?
C600 C604 1.494(11) . ?
C600 C602 1.541(10) . ?
C600 C601 1.547(10) . ?
C600 C606 1.547(11) . ?
C600 C605 1.552(11) . ?
C601 H60A 0.9800 . ?
C601 H60B 0.9800 . ?
C601 H60C 0.9800 . ?
C602 H60D 0.9800 . ?
C602 H60E 0.9800 . ?
C602 H60F 0.9800 . ?
C603 H60G 0.9800 . ?
C603 H60H 0.9800 . ?
C603 H60I 0.9800 . ?
C605 H60J 0.9800 . ?
C605 H60K 0.9800 . ?
C605 H60L 0.9800 . ?
C606 H60M 0.9800 . ?
C606 H60N 0.9800 . ?
C606 H60O 0.9800 . ?
C604 H60P 0.9800 . ?
C604 H60Q 0.9800 . ?
C604 H60R 0.9800 . ?
O1P C1P 1.427(8) . ?
O1P H1P 0.8400 . ?
O9U C10U 1.474(9) . ?
O9U H9U 0.8400 . ?
C2U C1U 1.445(9) . ?
C2U H2U1 0.9800 . ?
C2U H2U2 0.9800 . ?
C2U H2U3 0.9800 . ?
C1P C2P 1.479(9) . ?
C1P H1P1 0.9900 . ?
C1P H1P2 0.9900 . ?
C10U C11U 1.408(17) . ?
C10U H10A 0.9900 . ?
C10U H10B 0.9900 . ?
C11U H11A 0.9800 . ?
C11U H11B 0.9800 . ?
C11U H11C 0.9800 . ?
C1U H1U1 0.9900 . ?
C1U H1U2 0.9900 . ?
C2P H2P1 0.9800 . ?
C2P H2P2 0.9800 . ?
C2P H2P3 0.9800 . ?
O1I C1I 1.429(7) . ?
O1I H1I 0.8400 . ?
C1I C2I 1.521(8) . ?
C1I H1I1 0.9900 . ?
C1I H1I2 0.9900 . ?
C2I H2I1 0.9800 . ?
C2I H2I2 0.9800 . ?
C2I H2I3 0.9800 . ?
O18 C380 1.429(10) . ?
O18 H18A 0.9900 . ?
O18 H18B 0.9900 . ?
C380 C381 1.540(10) . ?
C380 H38A 0.9900 . ?
C380 H38B 0.9900 . ?
C381 H38C 0.9800 . ?
C381 H38D 0.9800 . ?
C381 H38E 0.9800 . ?
O382 C383 1.424(7) . ?
O382 H382 0.8400 . ?
C383 C384 1.522(8) . ?
C383 H38F 0.9900 . ?
C383 H38G 0.9900 . ?
C384 H38H 0.9800 . ?
C384 H38I 0.9800 . ?
C384 H38J 0.9800 . ?
O400 C401 1.410(9) . ?
O400 H400 0.8400 . ?
C401 C402 1.522(8) . ?
C401 H40A 0.9900 . ?
C401 H40B 0.9900 . ?
C402 H40C 0.9800 . ?
C402 H40D 0.9800 . ?
C402 H40E 0.9800 . ?
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
C205 C200 C201 C202 0.4(9) . . . . ?
P5 C200 C201 C202 -177.6(5) . . . . ?
C200 C201 C202 C203 4.4(9) . . . . ?
C200 C201 C202 C464 -174.0(6) . . . . ?
C201 C202 C203 C204 -4.8(10) . . . . ?
C464 C202 C203 C204 173.5(7) . . . . ?
C202 C203 C204 C205 0.3(11) . . . . ?
C203 C204 C205 O8 -176.8(6) . . . . ?
C203 C204 C205 C200 4.6(9) . . . . ?
C201 C200 C205 O8 176.4(5) . . . . ?
P5 C200 C205 O8 -5.5(8) . . . . ?
C201 C200 C205 C204 -5.0(9) . . . . ?
P5 C200 C205 C204 173.0(5) . . . . ?
O31 C210 C211 C212 179.1(6) . . . . ?
C215 C210 C211 C212 1.2(10) . . . . ?
O31 C210 C211 P7 4.8(10) . . . . ?
C215 C210 C211 P7 -173.1(6) . . . . ?
C210 C211 C212 C213 -1.0(11) . . . . ?
P7 C211 C212 C213 173.8(6) . . . . ?
C211 C212 C213 C214 0.2(11) . . . . ?
C211 C212 C213 C360 -178.2(7) . . . . ?
C212 C213 C214 C215 0.5(12) . . . . ?
C360 C213 C214 C215 178.9(7) . . . . ?
C213 C214 C215 C210 -0.2(12) . . . . ?
O31 C210 C215 C214 -178.6(7) . . . . ?
C211 C210 C215 C214 -0.6(11) . . . . ?
C225 C220 C221 C222 0.5(10) . . . . ?
P6 C220 C221 C222 -174.2(5) . . . . ?
C220 C221 C222 C223 0.1(11) . . . . ?
C220 C221 C222 C324 179.4(7) . . . . ?
C221 C222 C223 C224 -0.4(12) . . . . ?
C324 C222 C223 C224 -179.7(8) . . . . ?
C222 C223 C224 C225 0.1(12) . . . . ?
C223 C224 C225 O20 179.8(7) . . . . ?
C223 C224 C225 C220 0.5(11) . . . . ?
C221 C220 C225 O20 180.0(6) . . . . ?
P6 C220 C225 O20 -5.7(9) . . . . ?
C221 C220 C225 C224 -0.8(10) . . . . ?
P6 C220 C225 C224 173.5(5) . . . . ?
O5 C230 C231 C232 -179.4(6) . . . . ?
C235 C230 C231 C232 1.1(9) . . . . ?
C230 C231 C232 C233 -1.5(10) . . . . ?
C231 C232 C233 C234 0.7(10) . . . . ?
C231 C232 C233 C316 179.9(7) . . . . ?
C232 C233 C234 C235 0.5(10) . . . . ?
C316 C233 C234 C235 -178.7(6) . . . . ?
C233 C234 C235 C230 -0.9(10) . . . . ?
C233 C234 C235 P8 173.5(5) . . . . ?
O5 C230 C235 C234 -179.4(6) . . . . ?
C231 C230 C235 C234 0.1(9) . . . . ?
O5 C230 C235 P8 5.9(8) . . . . ?
C231 C230 C235 P8 -174.6(4) . . . . ?
C245 C240 C241 C242 -1.2(9) . . . . ?
P5 C240 C241 C242 169.9(5) . . . . ?
C245 C240 C241 O30 -178.9(5) . . . . ?
P5 C240 C241 O30 -7.8(8) . . . . ?
O30 C241 C242 C243 177.3(6) . . . . ?
C240 C241 C242 C243 -0.4(10) . . . . ?
C241 C242 C243 C244 2.1(11) . . . . ?
C242 C243 C244 C245 -1.9(11) . . . . ?
C242 C243 C244 C460 -178.3(8) . . . . ?
C243 C244 C245 C240 0.2(11) . . . . ?
C460 C244 C245 C240 176.5(8) . . . . ?
C241 C240 C245 C244 1.3(10) . . . . ?
P5 C240 C245 C244 -170.2(6) . . . . ?
C255 C250 C251 C252 0.1(9) . . . . ?
P6 C250 C251 C252 -175.6(5) . . . . ?
C250 C251 C252 C253 3.1(9) . . . . ?
C250 C251 C252 C372 -175.6(6) . . . . ?
C251 C252 C253 C254 -3.8(10) . . . . ?
C372 C252 C253 C254 174.9(7) . . . . ?
C252 C253 C254 C255 1.2(11) . . . . ?
C253 C254 C255 O21 -180.0(6) . . . . ?
C253 C254 C255 C250 2.1(10) . . . . ?
C251 C250 C255 O21 179.3(5) . . . . ?
P6 C250 C255 O21 -4.8(7) . . . . ?
C251 C250 C255 C254 -2.7(8) . . . . ?
P6 C250 C255 C254 173.2(5) . . . . ?
C265 C260 C261 O9 -179.1(6) . . . . ?
P8 C260 C261 O9 5.5(8) . . . . ?
C265 C260 C261 C262 2.6(9) . . . . ?
P8 C260 C261 C262 -172.8(5) . . . . ?
O9 C261 C262 C263 179.8(6) . . . . ?
C260 C261 C262 C263 -1.9(10) . . . . ?
C261 C262 C263 C264 -0.3(11) . . . . ?
C262 C263 C264 C265 1.8(11) . . . . ?
C262 C263 C264 C320 -179.4(7) . . . . ?
C263 C264 C265 C260 -1.1(10) . . . . ?
C320 C264 C265 C260 -179.8(6) . . . . ?
C261 C260 C265 C264 -1.1(10) . . . . ?
P8 C260 C265 C264 174.1(5) . . . . ?
C275 C270 C271 O24 176.0(6) . . . . ?
P8 C270 C271 O24 -0.7(9) . . . . ?
C275 C270 C271 C272 -1.6(9) . . . . ?
P8 C270 C271 C272 -178.3(5) . . . . ?
O24 C271 C272 C273 -176.1(6) . . . . ?
C270 C271 C272 C273 1.6(10) . . . . ?
C271 C272 C273 C274 -0.7(12) . . . . ?
C272 C273 C274 C275 -0.3(11) . . . . ?
C272 C273 C274 C276 176.7(7) . . . . ?
C273 C274 C275 C270 0.3(11) . . . . ?
C276 C274 C275 C270 -176.8(7) . . . . ?
C271 C270 C275 C274 0.7(10) . . . . ?
P8 C270 C275 C274 177.6(6) . . . . ?
C275 C274 C276 C469 -35.0(14) . . . . ?
C273 C274 C276 C469 148.2(13) . . . . ?
C275 C274 C276 C371 84.1(11) . . . . ?
C273 C274 C276 C371 -92.8(11) . . . . ?
C275 C274 C276 C470 -156.8(13) . . . . ?
C273 C274 C276 C470 26.4(15) . . . . ?
O17 C300 C301 C302 179.9(5) . . . . ?
C305 C300 C301 C302 0.4(9) . . . . ?
O17 C300 C301 P6 -6.1(8) . . . . ?
C305 C300 C301 P6 174.4(5) . . . . ?
C300 C301 C302 C303 0.1(9) . . . . ?
P6 C301 C302 C303 -173.6(5) . . . . ?
C301 C302 C303 C304 -0.1(10) . . . . ?
C301 C302 C303 C376 178.0(6) . . . . ?
C302 C303 C304 C305 -0.4(11) . . . . ?
C376 C303 C304 C305 -178.5(7) . . . . ?
C303 C304 C305 C300 1.0(11) . . . . ?
O17 C300 C305 C304 179.6(6) . . . . ?
C301 C300 C305 C304 -0.9(10) . . . . ?
O16 C306 C307 C308 -177.7(6) . . . . ?
C311 C306 C307 C308 3.0(9) . . . . ?
O16 C306 C307 P5 0.0(8) . . . . ?
C311 C306 C307 P5 -179.3(5) . . . . ?
C306 C307 C308 C1A -1.3(10) . . . . ?
P5 C307 C308 C1A -179.0(5) . . . . ?
C1A C310 C311 C306 0.7(11) . . . . ?
O16 C306 C311 C310 178.0(6) . . . . ?
C307 C306 C311 C310 -2.7(10) . . . . ?
C234 C233 C316 C319 62.5(8) . . . . ?
C232 C233 C316 C319 -116.7(8) . . . . ?
C234 C233 C316 C317 -177.5(7) . . . . ?
C232 C233 C316 C317 3.4(10) . . . . ?
C234 C233 C316 C318 -57.8(9) . . . . ?
C232 C233 C316 C318 123.1(8) . . . . ?
C265 C264 C320 C323 -3.5(12) . . . . ?
C263 C264 C320 C323 177.8(9) . . . . ?
C265 C264 C320 C321 -125.1(8) . . . . ?
C263 C264 C320 C321 56.2(9) . . . . ?
C265 C264 C320 C322 117.5(8) . . . . ?
C263 C264 C320 C322 -61.2(9) . . . . ?
C221 C222 C324 C326 -71.5(12) . . . . ?
C223 C222 C324 C326 107.7(12) . . . . ?
C221 C222 C324 C325 165.1(9) . . . . ?
C223 C222 C324 C325 -15.6(13) . . . . ?
C221 C222 C324 C327 48.8(11) . . . . ?
C223 C222 C324 C327 -132.0(10) . . . . ?
C333 C328 C329 O32 179.0(5) . . . . ?
P7 C328 C329 O32 5.4(7) . . . . ?
C333 C328 C329 C330 0.3(9) . . . . ?
P7 C328 C329 C330 -173.4(5) . . . . ?
O32 C329 C330 C331 -178.7(6) . . . . ?
C328 C329 C330 C331 0.1(9) . . . . ?
C329 C330 C331 C332 0.1(10) . . . . ?
C330 C331 C332 C333 -0.5(10) . . . . ?
C330 C331 C332 C334 177.0(7) . . . . ?
C329 C328 C333 C332 -0.8(9) . . . . ?
P7 C328 C333 C332 172.5(5) . . . . ?
C331 C332 C333 C328 0.9(10) . . . . ?
C334 C332 C333 C328 -176.6(6) . . . . ?
C333 C332 C334 C466 -157.8(12) . . . . ?
C331 C332 C334 C466 24.8(15) . . . . ?
C333 C332 C334 C465 -36.5(16) . . . . ?
C331 C332 C334 C465 146.1(14) . . . . ?
C333 C332 C334 C364 80.2(17) . . . . ?
C331 C332 C334 C364 -97.2(16) . . . . ?
C212 C213 C360 C362 114.7(9) . . . . ?
C214 C213 C360 C362 -63.6(10) . . . . ?
C212 C213 C360 C461 -124.7(9) . . . . ?
C214 C213 C360 C461 57.0(11) . . . . ?
C212 C213 C360 C363 -5.8(12) . . . . ?
C214 C213 C360 C363 175.9(9) . . . . ?
C245 C244 C460 C462 129.5(10) . . . . ?
C243 C244 C460 C462 -54.3(13) . . . . ?
C245 C244 C460 C361 7.0(14) . . . . ?
C243 C244 C460 C361 -176.8(9) . . . . ?
C245 C244 C460 C463 -114.9(9) . . . . ?
C243 C244 C460 C463 61.2(11) . . . . ?
C201 C202 C464 C467 -177.3(7) . . . . ?
C203 C202 C464 C467 4.5(10) . . . . ?
C201 C202 C464 C365 -56.0(9) . . . . ?
C203 C202 C464 C365 125.8(7) . . . . ?
C201 C202 C464 C366 62.1(9) . . . . ?
C203 C202 C464 C366 -116.1(8) . . . . ?
C373 C468 C369 O3 179.6(6) . . . . ?
P7 C468 C369 O3 -0.4(8) . . . . ?
C373 C468 C369 C370 2.3(9) . . . . ?
P7 C468 C369 C370 -177.7(5) . . . . ?
O3 C369 C370 C471 179.8(7) . . . . ?
C468 C369 C370 C471 -2.9(11) . . . . ?
C369 C370 C471 C472 2.5(13) . . . . ?
C253 C252 C372 C374 3.1(11) . . . . ?
C251 C252 C372 C374 -178.3(7) . . . . ?
C253 C252 C372 C473 125.1(8) . . . . ?
C251 C252 C372 C473 -56.3(10) . . . . ?
C253 C252 C372 C375 -115.8(10) . . . . ?
C251 C252 C372 C375 62.8(10) . . . . ?
C370 C471 C472 C373 -1.4(12) . . . . ?
C370 C471 C472 C600 179.2(8) . . . . ?
C471 C472 C373 C468 0.8(11) . . . . ?
C600 C472 C373 C468 -179.8(6) . . . . ?
C369 C468 C373 C472 -1.3(10) . . . . ?
P7 C468 C373 C472 178.7(5) . . . . ?
C302 C303 C376 C377 -104.1(11) . . . . ?
C304 C303 C376 C377 73.9(12) . . . . ?
C302 C303 C376 C379 135.2(11) . . . . ?
C304 C303 C376 C379 -46.7(13) . . . . ?
C302 C303 C376 C378 16.0(11) . . . . ?
C304 C303 C376 C378 -166.0(8) . . . . ?
C370 C369 O3 Tb1 -112.8(6) . . . . ?
C468 C369 O3 Tb1 70.0(8) . . . . ?
C235 C230 O5 Tb4 55.0(8) . . . . ?
C231 C230 O5 Tb4 -124.5(5) . . . . ?
C367 C368 O7 Tb4 -138.8(5) . . . . ?
C204 C205 O8 Tb4 119.8(6) . . . . ?
C200 C205 O8 Tb4 -61.7(7) . . . . ?
C260 C261 O9 Tb2 63.7(7) . . . . ?
C262 C261 O9 Tb2 -118.0(6) . . . . ?
C311 C306 O16 Tb1 123.4(6) . . . . ?
C307 C306 O16 Tb1 -55.8(8) . . . . ?
C305 C300 O17 Tb2 124.0(6) . . . . ?
C301 C300 O17 Tb2 -55.5(8) . . . . ?
C254 C255 O21 Tb3 120.7(6) . . . . ?
C250 C255 O21 Tb3 -61.4(7) . . . . ?
Tb1 O4 P5 C307 -46.9(4) . . . . ?
Tb4 O4 P5 C307 70.3(3) . . . . ?
Tb1 O4 P5 C200 -165.6(3) . . . . ?
Tb4 O4 P5 C200 -48.4(3) . . . . ?
Tb1 O4 P5 C240 73.5(3) . . . . ?
Tb4 O4 P5 C240 -169.2(2) . . . . ?
C308 C307 P5 O4 -133.5(5) . . . . ?
C306 C307 P5 O4 48.8(6) . . . . ?
C308 C307 P5 C200 -13.0(6) . . . . ?
C306 C307 P5 C200 169.3(5) . . . . ?
C308 C307 P5 C240 101.0(5) . . . . ?
C306 C307 P5 C240 -76.7(5) . . . . ?
C205 C200 P5 O4 56.8(5) . . . . ?
C201 C200 P5 O4 -125.1(5) . . . . ?
C205 C200 P5 C307 -64.7(5) . . . . ?
C201 C200 P5 C307 113.3(5) . . . . ?
C205 C200 P5 C240 -177.9(5) . . . . ?
C201 C200 P5 C240 0.2(6) . . . . ?
C245 C240 P5 O4 -153.8(5) . . . . ?
C241 C240 P5 O4 35.2(6) . . . . ?
C245 C240 P5 C307 -30.1(5) . . . . ?
C241 C240 P5 C307 158.9(5) . . . . ?
C245 C240 P5 C200 83.8(5) . . . . ?
C241 C240 P5 C200 -87.2(5) . . . . ?
Tb2 O10 P6 C250 -163.0(3) . . . . ?
Tb3 O10 P6 C250 -46.6(3) . . . . ?
Tb2 O10 P6 C301 -43.8(4) . . . . ?
Tb3 O10 P6 C301 72.5(3) . . . . ?
Tb2 O10 P6 C220 75.2(3) . . . . ?
Tb3 O10 P6 C220 -168.5(3) . . . . ?
C251 C250 P6 O10 -129.1(5) . . . . ?
C255 C250 P6 O10 55.2(5) . . . . ?
C251 C250 P6 C301 108.4(5) . . . . ?
C255 C250 P6 C301 -67.3(5) . . . . ?
C251 C250 P6 C220 -4.2(6) . . . . ?
C255 C250 P6 C220 -180.0(4) . . . . ?
C302 C301 P6 O10 -133.6(5) . . . . ?
C300 C301 P6 O10 52.4(5) . . . . ?
C302 C301 P6 C250 -11.6(6) . . . . ?
C300 C301 P6 C250 174.4(5) . . . . ?
C302 C301 P6 C220 102.8(5) . . . . ?
C300 C301 P6 C220 -71.2(5) . . . . ?
C225 C220 P6 O10 30.7(6) . . . . ?
C221 C220 P6 O10 -154.9(5) . . . . ?
C225 C220 P6 C250 -93.1(6) . . . . ?
C221 C220 P6 C250 81.3(5) . . . . ?
C225 C220 P6 C301 153.6(6) . . . . ?
C221 C220 P6 C301 -32.1(6) . . . . ?
Tb3 O1 P7 C468 161.4(2) . . . . ?
Tb1 O1 P7 C468 46.7(3) . . . . ?
Tb3 O1 P7 C328 40.3(3) . . . . ?
Tb1 O1 P7 C328 -74.5(3) . . . . ?
Tb3 O1 P7 C211 -78.5(3) . . . . ?
Tb1 O1 P7 C211 166.8(3) . . . . ?
C373 C468 P7 O1 126.5(5) . . . . ?
C369 C468 P7 O1 -53.5(5) . . . . ?
C373 C468 P7 C328 -109.3(5) . . . . ?
C369 C468 P7 C328 70.7(5) . . . . ?
C373 C468 P7 C211 2.4(6) . . . . ?
C369 C468 P7 C211 -177.6(5) . . . . ?
C333 C328 P7 O1 135.7(5) . . . . ?
C329 C328 P7 O1 -50.7(5) . . . . ?
C333 C328 P7 C468 12.7(6) . . . . ?
C329 C328 P7 C468 -173.7(4) . . . . ?
C333 C328 P7 C211 -100.4(5) . . . . ?
C329 C328 P7 C211 73.2(5) . . . . ?
C210 C211 P7 O1 -26.1(7) . . . . ?
C212 C211 P7 O1 159.5(5) . . . . ?
C210 C211 P7 C468 96.4(6) . . . . ?
C212 C211 P7 C468 -78.0(6) . . . . ?
C210 C211 P7 C328 -149.7(6) . . . . ?
C212 C211 P7 C328 35.9(6) . . . . ?
Tb4 O6 P8 C260 159.3(3) . . . . ?
Tb2 O6 P8 C260 46.1(3) . . . . ?
Tb4 O6 P8 C235 39.6(4) . . . . ?
Tb2 O6 P8 C235 -73.6(3) . . . . ?
Tb4 O6 P8 C270 -78.4(3) . . . . ?
Tb2 O6 P8 C270 168.4(3) . . . . ?
C261 C260 P8 O6 -57.3(6) . . . . ?
C265 C260 P8 O6 127.3(5) . . . . ?
C261 C260 P8 C235 66.2(5) . . . . ?
C265 C260 P8 C235 -109.1(6) . . . . ?
C261 C260 P8 C270 177.6(5) . . . . ?
C265 C260 P8 C270 2.2(6) . . . . ?
C234 C235 P8 O6 136.3(5) . . . . ?
C230 C235 P8 O6 -49.1(5) . . . . ?
C234 C235 P8 C260 13.1(6) . . . . ?
C230 C235 P8 C260 -172.2(4) . . . . ?
C234 C235 P8 C270 -100.8(6) . . . . ?
C230 C235 P8 C270 73.9(5) . . . . ?
C271 C270 P8 O6 -21.0(6) . . . . ?
C275 C270 P8 O6 162.2(5) . . . . ?
C271 C270 P8 C260 103.6(6) . . . . ?
C275 C270 P8 C260 -73.2(6) . . . . ?
C271 C270 P8 C235 -143.8(6) . . . . ?
C275 C270 P8 C235 39.4(6) . . . . ?
C330 C329 O32 Tb3 -124.0(5) . . . . ?
C328 C329 O32 Tb3 57.3(7) . . . . ?
Tb3 O15 C700 C701 -129.9(6) . . . . ?
C307 C308 C1A C310 -0.8(10) . . . . ?
C307 C308 C1A C312 175.8(6) . . . . ?
C311 C310 C1A C308 1.2(10) . . . . ?
C311 C310 C1A C312 -175.3(7) . . . . ?
C313 C312 C1A C308 175.2(7) . . . . ?
C315 C312 C1A C308 46.8(10) . . . . ?
C314 C312 C1A C308 -68.5(8) . . . . ?
C313 C312 C1A C310 -8.4(10) . . . . ?
C315 C312 C1A C310 -136.8(8) . . . . ?
C314 C312 C1A C310 107.9(8) . . . . ?
C373 C472 C600 C603 -126.2(10) . . . . ?
C471 C472 C600 C603 53.2(11) . . . . ?
C373 C472 C600 C604 59.1(12) . . . . ?
C471 C472 C600 C604 -121.5(12) . . . . ?
C373 C472 C600 C602 113.3(9) . . . . ?
C471 C472 C600 C602 -67.3(10) . . . . ?
C373 C472 C600 C601 -1.4(10) . . . . ?
C471 C472 C600 C601 178.0(8) . . . . ?
C373 C472 C600 C606 -62.0(11) . . . . ?
C471 C472 C600 C606 117.4(11) . . . . ?
C373 C472 C600 C605 -177.1(9) . . . . ?
C471 C472 C600 C605 2.3(12) . . . . ?
Tb1 O2 C1U C2U 13(3) . . . . ?
Tb2 O18 C380 C381 130(3) . . . . ?
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-1.2846 -0.6608 18.7681 0.4617 0.3528 0.8139
8.2778 -1.1350 7.9710 0.7841 0.6011 -0.1546
-8.2938 1.1345 -7.9220 -0.7837 -0.6008 0.1575
0.0880 0.7686 -18.5737 -0.5357 -0.4097 -0.7384
9.3515 -0.5194 -9.2276 0.3541 0.2725 -0.8946
-7.3212 0.0920 14.7435 -0.0580 -0.0457 0.9973
-1.9492 -22.1974 -2.5320 0.4300 -0.9028 0.0090
1.9492 22.1974 2.5320 -0.4300 0.9028 -0.0090
