 
data_TOF16_July20_sq

_vrf_PLAT201_TOF16_July20_sq

;
RESPONSE: Due to the nature of the framework, disorder within the framework
and solvent voids, data quality do not warrant refinement of the light
atoms as an anisotropic model. Attempts to do so required, further, extensive 
restraints to be applied to the parameters. Given that the napthalene groups
are already modeled as rigid bodies, based on reasonable atom locations, 
this further modeling did not drastically impriove the model. We elected to 
retain an isotropic model for this report.
;
_vrf_PLAT975_TOF16_July20_sq
;
RESPONSE: Residual electron density located near atoms O4 and O8 is attributed
to their proximity to heavy actinide atoms present in this structure.
;
 
_audit_creation_method            'SHELXL-2017/1'
_shelx_SHELXL_version_number      '2017/1'
_chemical_name_systematic         ?
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'C75.43 H41.14 O28.57 Th3.43' 
_chemical_formula_weight          2200.08

loop_
 _atom_type_symbol
 _atom_type_description
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 'C'  'C'   0.0033   0.0016
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'H'  'H'   0.0000   0.0000
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'O'  'O'   0.0106   0.0060
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Th'  'Th'  -7.2400   8.8979
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 
_space_group_crystal_system       monoclinic
_space_group_IT_number            15
_space_group_name_H-M_alt         'C 2/c'
_space_group_name_Hall            '-C 2yc'
 
_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.
;
 
loop_
 _space_group_symop_operation_xyz
 'x, y, z'
 '-x, y, -z+1/2'
 'x+1/2, y+1/2, z'
 '-x+1/2, y+1/2, -z+1/2'
 '-x, -y, -z'
 'x, -y, z-1/2'
 '-x+1/2, -y+1/2, -z'
 'x+1/2, -y+1/2, z-1/2'
 
_cell_length_a                    28.8462(5)
_cell_length_b                    28.0057(5)
_cell_length_c                    28.1000(4)
_cell_angle_alpha                 90
_cell_angle_beta                  90.0250(15)
_cell_angle_gamma                 90
_cell_volume                      22700.8(7)
_cell_formula_units_Z             7
_cell_measurement_temperature     200(2)
_cell_measurement_reflns_used     441
_cell_measurement_theta_min       2.362
_cell_measurement_theta_max       31.086
 
_exptl_crystal_description        block
_exptl_crystal_colour             colourless
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     ?
_exptl_crystal_density_diffrn     1.127          
_exptl_crystal_F_000              7216
_exptl_transmission_factor_min    ?
_exptl_transmission_factor_max    ?
_exptl_crystal_size_max           0.015
_exptl_crystal_size_mid           0.012
_exptl_crystal_size_min           0.010
_exptl_absorpt_coefficient_mu     3.968
_shelx_estimated_absorpt_T_min    0.943
_shelx_estimated_absorpt_T_max    0.961
_exptl_absorpt_correction_type    ?
_exptl_absorpt_correction_T_min   ?
_exptl_absorpt_correction_T_max   ?
_exptl_absorpt_process_details    ?
_exptl_absorpt_special_details    ?
_diffrn_ambient_temperature       200(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_source                    ?
_diffrn_measurement_device_type   'Rigaku Synergy S'
_diffrn_measurement_method        ?
_diffrn_detector_area_resol_mean  ?
_diffrn_reflns_number             150878
_diffrn_reflns_av_unetI/netI      0.0568
_diffrn_reflns_av_R_equivalents   0.0726
_diffrn_reflns_limit_h_min        -37
_diffrn_reflns_limit_h_max        37
_diffrn_reflns_limit_k_min        -36
_diffrn_reflns_limit_k_max        36
_diffrn_reflns_limit_l_min        -36
_diffrn_reflns_limit_l_max        36
_diffrn_reflns_theta_min          2.153
_diffrn_reflns_theta_max          27.500
_diffrn_reflns_theta_full         25.242
_diffrn_measured_fraction_theta_max   0.995
_diffrn_measured_fraction_theta_full  0.999
_diffrn_reflns_Laue_measured_fraction_max    0.995
_diffrn_reflns_Laue_measured_fraction_full   0.999
_diffrn_reflns_point_group_measured_fraction_max   0.995
_diffrn_reflns_point_group_measured_fraction_full  0.999
_reflns_number_total              25946
_reflns_number_gt                 19683
_reflns_threshold_expression      'I > 2σ(I)'
_reflns_Friedel_coverage          0.000
_reflns_Friedel_fraction_max      .
_reflns_Friedel_fraction_full     .
 
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
 
_computing_data_collection        ?
_computing_cell_refinement        ?
_computing_data_reduction         ?
_computing_structure_solution     ?
_computing_structure_refinement 'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics     ?
_computing_publication_material   ?
_refine_special_details           ?
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1173P)²+799.3290P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      ?
_atom_sites_solution_secondary    ?
_atom_sites_solution_hydrogens    geom
_refine_ls_hydrogen_treatment     constr
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        .
_refine_ls_number_reflns          25946
_refine_ls_number_parameters      292
_refine_ls_number_restraints      112
_refine_ls_R_factor_all           0.0874
_refine_ls_R_factor_gt            0.0671
_refine_ls_wR_factor_ref          0.1964
_refine_ls_wR_factor_gt           0.1833
_refine_ls_goodness_of_fit_ref    0.855
_refine_ls_restrained_S_all       0.855
_refine_ls_shift/su_max           0.020
_refine_ls_shift/su_mean          0.001
 
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
Th1 Th 0.23234(2) 0.73479(2) 0.59768(2) 0.02702(9) Uani 1 1 d . . . . .
Th2 Th 0.24946(2) 0.84904(2) 0.51461(2) 0.03486(10) Uani 1 1 d . . . . .
Th3 Th 0.34561(2) 0.74871(2) 0.51868(2) 0.03462(10) Uani 1 1 d . . . . .
O1 O 0.2163(3) 0.7208(3) 0.6897(3) 0.066(2) Uiso 1 1 d . . . . .
O2 O 0.2484(5) 0.9428(6) 0.5314(6) 0.126(5) Uiso 1 1 d . . . . .
O4 O 0.2862(3) 0.7894(4) 0.5632(3) 0.072(2) Uiso 1 1 d . . . . .
O5 O 0.1948(3) 0.7909(3) 0.5445(3) 0.061(2) Uiso 1 1 d . . . . .
O6 O 0.4361(5) 0.7475(4) 0.5346(5) 0.100(4) Uiso 1 1 d . . . . .
O7 O 0.2863(3) 0.6955(3) 0.5489(3) 0.067(2) Uiso 1 1 d . . . . .
O8 O 0.1964(3) 0.6971(4) 0.5300(3) 0.073(2) Uiso 1 1 d . . . . .
O11 O 0.2231(3) 0.8093(3) 0.6439(3) 0.0484(17) Uiso 1 1 d . . . . .
O12 O 0.2329(3) 0.8723(3) 0.5973(3) 0.056(2) Uiso 1 1 d . . . . .
O13 O 0.2782(6) 0.8567(6) 0.8654(6) 0.143(6) Uiso 1 1 d . U . . .
H13O H 0.268219 0.878839 0.882740 0.214 Uiso 1 1 calc R U . . .
C10 C 0.2251(4) 0.8537(4) 0.6357(4) 0.047(2) Uiso 1 1 d . . . . .
C11 C 0.2152(3) 0.8852(3) 0.67944(19) 0.057(3) Uiso 1 1 d G U . . .
C12 C 0.1897(3) 0.9258(3) 0.6684(2) 0.081(4) Uiso 1 1 d G U . . .
H12 H 0.179445 0.931062 0.636700 0.097 Uiso 1 1 calc R U . . .
C13 C 0.1793(3) 0.9588(3) 0.7038(3) 0.100(5) Uiso 1 1 d G U . . .
H13 H 0.161885 0.986632 0.696208 0.120 Uiso 1 1 calc R U . . .
C14 C 0.1943(3) 0.9512(2) 0.7501(3) 0.085(4) Uiso 1 1 d G U . . .
H14 H 0.187169 0.973741 0.774295 0.102 Uiso 1 1 calc R U . . .
C15 C 0.2197(2) 0.9105(2) 0.76117(19) 0.063(3) Uiso 1 1 d G U . . .
C16 C 0.23018(18) 0.87750(19) 0.72582(19) 0.056(3) Uiso 1 1 d G U . . .
C17 C 0.2556(3) 0.8368(2) 0.7369(3) 0.080(4) Uiso 1 1 d G U . . .
H17 H 0.262756 0.814273 0.712697 0.096 Uiso 1 1 calc R U . . .
C18 C 0.2706(3) 0.8292(3) 0.7832(3) 0.106(6) Uiso 1 1 d G U . . .
H18 H 0.288041 0.801379 0.790784 0.127 Uiso 1 1 calc R U . . .
C19 C 0.2602(3) 0.8622(3) 0.8186(2) 0.095(5) Uiso 1 1 d G U . . .
C110 C 0.2348(3) 0.9029(3) 0.80756(19) 0.079(4) Uiso 1 1 d G U . . .
O21 O 0.1495(3) 0.7323(3) 0.6176(3) 0.0482(17) Uiso 1 1 d . . . . .
O22 O 0.1061(3) 0.7409(3) 0.5521(3) 0.059(2) Uiso 1 1 d . . . . .
O23 O 0.0567(5) 0.6139(6) 0.7917(5) 0.130(5) Uiso 1 1 d . U . . .
H23O H 0.030383 0.617829 0.803731 0.195 Uiso 1 1 calc R U . . .
C20 C 0.1110(4) 0.7324(4) 0.5961(4) 0.047(2) Uiso 1 1 d . . . . .
C21 C 0.0684(2) 0.7239(2) 0.6264(2) 0.056(3) Uiso 1 1 d G U . . .
C22 C 0.0301(3) 0.7498(3) 0.6111(2) 0.077(4) Uiso 1 1 d G U . . .
H22 H 0.031860 0.768474 0.582990 0.092 Uiso 1 1 calc R U . . .
C23 C -0.0109(2) 0.7483(3) 0.6371(3) 0.084(4) Uiso 1 1 d G U . . .
H23 H -0.037137 0.765954 0.626679 0.101 Uiso 1 1 calc R U . . .
C24 C -0.01353(19) 0.7209(3) 0.6783(3) 0.073(4) Uiso 1 1 d G U . . .
H24 H -0.041539 0.719921 0.696027 0.087 Uiso 1 1 calc R U . . .
C25 C 0.02484(17) 0.6951(2) 0.69353(19) 0.062(3) Uiso 1 1 d G U . . .
C26 C 0.06583(17) 0.69660(18) 0.66758(18) 0.054(3) Uiso 1 1 d G U . . .
C27 C 0.10420(19) 0.6707(3) 0.6828(2) 0.070(3) Uiso 1 1 d G U . . .
H27 H 0.132212 0.671774 0.665082 0.084 Uiso 1 1 calc R U . . .
C28 C 0.1016(2) 0.6434(3) 0.7240(3) 0.081(4) Uiso 1 1 d G U . . .
H28 H 0.127812 0.625741 0.734430 0.097 Uiso 1 1 calc R U . . .
C29 C 0.0606(3) 0.6419(3) 0.7500(2) 0.086(4) Uiso 1 1 d G U . . .
C210 C 0.0222(2) 0.6678(3) 0.7347(2) 0.071(4) Uiso 1 1 d G U . . .
O31 O 0.2258(3) 0.6497(3) 0.6189(3) 0.0491(17) Uiso 1 1 d . . . . .
O32 O 0.2371(3) 0.6017(3) 0.5562(3) 0.0478(17) Uiso 1 1 d . . . . .
O33 O 0.3305(6) 0.3973(6) 0.6168(6) 0.150(6) Uiso 1 1 d . U . . .
H33O H 0.348342 0.399039 0.593233 0.226 Uiso 1 1 calc R U . . .
C30 C 0.2299(4) 0.6097(4) 0.6001(4) 0.047(2) Uiso 1 1 d . . . . .
C31 C 0.2258(2) 0.5648(2) 0.6308(3) 0.053(3) Uiso 1 1 d G U . . .
C32 C 0.1926(2) 0.5695(3) 0.6664(3) 0.080(4) Uiso 1 1 d G U . . .
H32 H 0.175525 0.598313 0.669402 0.095 Uiso 1 1 calc R U . . .
C33 C 0.1845(3) 0.5319(3) 0.6977(3) 0.096(5) Uiso 1 1 d G U . . .
H33 H 0.161869 0.535086 0.721999 0.116 Uiso 1 1 calc R U . . .
C34 C 0.2095(3) 0.4897(3) 0.6933(2) 0.085(4) Uiso 1 1 d G U . . .
H34 H 0.203982 0.464057 0.714650 0.102 Uiso 1 1 calc R U . . .
C35 C 0.2427(2) 0.48509(19) 0.6577(2) 0.062(3) Uiso 1 1 d G U . . .
C36 C 0.25077(18) 0.52265(19) 0.62644(18) 0.058(3) Uiso 1 1 d G U . . .
C37 C 0.2839(2) 0.5180(3) 0.5908(2) 0.077(4) Uiso 1 1 d G U . . .
H37 H 0.289438 0.543687 0.569483 0.092 Uiso 1 1 calc R U . . .
C38 C 0.3089(3) 0.4758(3) 0.5865(3) 0.094(5) Uiso 1 1 d G U . . .
H38 H 0.331552 0.472659 0.562132 0.113 Uiso 1 1 calc R U . . .
C39 C 0.3008(3) 0.4383(3) 0.6177(3) 0.094(5) Uiso 1 1 d G U . . .
C310 C 0.2677(3) 0.4429(2) 0.6533(3) 0.085(4) Uiso 1 1 d G U . . .
O41 O 0.3024(3) 0.7300(3) 0.6473(3) 0.0560(19) Uiso 1 1 d . . . . .
O42 O 0.3661(3) 0.7359(3) 0.6029(3) 0.059(2) Uiso 1 1 d . . . . .
O43 O 0.5436(10) 0.6160(11) 0.6862(10) 0.260(12) Uiso 1 1 d . U . . .
H43O H 0.545995 0.602130 0.659842 0.390 Uiso 1 1 calc R U . . .
C40 C 0.3457(4) 0.7294(4) 0.6417(4) 0.055(3) Uiso 1 1 d . . . . .
C41 C 0.3755(3) 0.7174(3) 0.6850(3) 0.067(3) Uiso 1 1 d G U . . .
C42 C 0.3603(3) 0.7414(3) 0.7254(4) 0.087(5) Uiso 1 1 d G U . . .
H42 H 0.332069 0.758877 0.724523 0.105 Uiso 1 1 calc R U . . .
C43 C 0.3863(4) 0.7398(4) 0.7670(3) 0.124(7) Uiso 1 1 d G U . . .
H43 H 0.375897 0.756178 0.794564 0.148 Uiso 1 1 calc R U . . .
C44 C 0.4276(4) 0.7142(4) 0.7682(3) 0.113(6) Uiso 1 1 d G U . . .
H44 H 0.445387 0.713119 0.796629 0.136 Uiso 1 1 calc R U . . .
C45 C 0.4428(3) 0.6902(3) 0.7278(3) 0.086(4) Uiso 1 1 d G U . . .
C46 C 0.4168(2) 0.6918(2) 0.6862(2) 0.078(4) Uiso 1 1 d G U . . .
C47 C 0.4320(4) 0.6679(4) 0.6458(3) 0.115(6) Uiso 1 1 d G U . . .
H47 H 0.414253 0.668966 0.617391 0.137 Uiso 1 1 calc R U . . .
C48 C 0.4733(4) 0.6423(4) 0.6471(4) 0.149(9) Uiso 1 1 d G U . . .
H48 H 0.483743 0.625907 0.619454 0.179 Uiso 1 1 calc R U . . .
C49 C 0.4994(3) 0.6407(4) 0.6887(5) 0.177(11) Uiso 1 1 d G U . . .
C410 C 0.4841(3) 0.6647(4) 0.7290(4) 0.107(6) Uiso 1 1 d G U . . .
O51 O 0.3254(3) 0.8856(3) 0.5319(3) 0.067(2) Uiso 1 1 d . . . . .
O52 O 0.3802(3) 0.8273(3) 0.5354(3) 0.068(2) Uiso 1 1 d . . . . .
C50 C 0.3665(5) 0.8679(5) 0.5345(5) 0.071(4) Uiso 1 1 d . . . . .
O53 O 0.3870(13) 1.0850(10) 0.4310(13) 0.195(17) Uiso 0.5 1 d D U P A 1
H53O H 0.363710 1.084083 0.412977 0.292 Uiso 0.5 1 calc R U P A 1
C51 C 0.3990(8) 0.9157(7) 0.5305(8) 0.083(9) Uiso 0.5 1 d G U P A 1
C52 C 0.4349(10) 0.9084(9) 0.5627(8) 0.144(15) Uiso 0.5 1 d G U P A 1
H52 H 0.436956 0.879202 0.579701 0.172 Uiso 0.5 1 calc R U P A 1
C53 C 0.4677(9) 0.9440(10) 0.5700(9) 0.18(2) Uiso 0.5 1 d G U P A 1
H53 H 0.492237 0.939083 0.592073 0.219 Uiso 0.5 1 calc R U P A 1
C54 C 0.4647(8) 0.9868(10) 0.5452(9) 0.162(18) Uiso 0.5 1 d G U P A 1
H54 H 0.487095 1.011106 0.550190 0.194 Uiso 0.5 1 calc R U P A 1
C55 C 0.4288(6) 0.9940(7) 0.5129(7) 0.165(17) Uiso 0.5 1 d G U P A 1
C56 C 0.3959(6) 0.9584(7) 0.5056(6) 0.125(13) Uiso 0.5 1 d DG U P A 1
C57 C 0.3600(7) 0.9657(8) 0.4734(8) 0.127(14) Uiso 0.5 1 d G U P A 1
H57 H 0.337587 0.941339 0.468338 0.153 Uiso 0.5 1 calc R U P A 1
C58 C 0.3570(8) 1.0084(9) 0.4485(9) 0.19(2) Uiso 0.5 1 d DG U P A 1
H58 H 0.332444 1.013362 0.426453 0.227 Uiso 0.5 1 calc R U P A 1
C59 C 0.3898(9) 1.0440(8) 0.4558(10) 0.19(2) Uiso 0.5 1 d DG U P A 1
C510 C 0.4257(9) 1.0368(8) 0.4881(10) 0.159(17) Uiso 0.5 1 d DG U P A 1
O61 O 0.1730(4) 0.8871(4) 0.5033(3) 0.073(2) Uiso 1 1 d . . . . .
O62 O 0.1202(3) 0.8305(4) 0.4848(3) 0.073(3) Uiso 1 1 d . . . . .
O63 O -0.0959(8) 0.8737(14) 0.5313(15) 0.27(3) Uiso 0.5 1 d D U P B 1
H63O H -0.110328 0.899190 0.525830 0.410 Uiso 0.5 1 calc R U P B 1
C60 C 0.1272(9) 0.8636(10) 0.4877(8) 0.048(5) Uiso 0.5 1 d . . P B 1
C61 C 0.0861(5) 0.8983(7) 0.4776(7) 0.086(9) Uiso 0.5 1 d G U P B 1
C62 C 0.0990(6) 0.9385(8) 0.4518(7) 0.101(10) Uiso 0.5 1 d G U P B 1
H62 H 0.130659 0.943395 0.443789 0.121 Uiso 0.5 1 calc R U P B 1
C63 C 0.0657(8) 0.9714(7) 0.4377(8) 0.111(12) Uiso 0.5 1 d G U P B 1
H63 H 0.074558 0.998878 0.420098 0.134 Uiso 0.5 1 calc R U P B 1
C64 C 0.0194(7) 0.9642(6) 0.4495(7) 0.117(12) Uiso 0.5 1 d G U P B 1
H64 H -0.003344 0.986733 0.439881 0.140 Uiso 0.5 1 calc R U P B 1
C65 C 0.0065(5) 0.9240(6) 0.4753(6) 0.115(11) Uiso 0.5 1 d G U P B 1
C66 C 0.0398(6) 0.8911(5) 0.4894(5) 0.083(8) Uiso 0.5 1 d DG U P B 1
C67 C 0.0269(7) 0.8509(6) 0.5152(8) 0.119(13) Uiso 0.5 1 d G U P B 1
H67 H 0.049636 0.828381 0.524839 0.142 Uiso 0.5 1 calc R U P B 1
C68 C -0.0194(8) 0.8437(8) 0.5270(9) 0.19(2) Uiso 0.5 1 d DG U P B 1
H68 H -0.028265 0.816235 0.544624 0.223 Uiso 0.5 1 calc R U P B 1
C69 C -0.0527(6) 0.8766(9) 0.5129(9) 0.175(19) Uiso 0.5 1 d DG U P B 1
C610 C -0.0398(5) 0.9168(8) 0.4871(8) 0.130(14) Uiso 0.5 1 d DG U P B 1
O73 O 0.5665(16) 0.905(2) 0.4263(17) 0.67(7) Uiso 0.5 1 d D U P A 2
H73O H 0.555995 0.901262 0.398668 1.002 Uiso 0.5 1 calc R U P A 2
C71 C 0.4110(5) 0.9003(6) 0.5396(6) 0.046(5) Uiso 0.5 1 d G U P A 2
C72 C 0.4047(6) 0.9348(7) 0.5745(6) 0.107(11) Uiso 0.5 1 d G U P A 2
H72 H 0.377135 0.934962 0.593027 0.128 Uiso 0.5 1 calc R U P A 2
C73 C 0.4386(8) 0.9692(7) 0.5823(7) 0.131(14) Uiso 0.5 1 d G U P A 2
H73 H 0.434280 0.992789 0.606153 0.157 Uiso 0.5 1 calc R U P A 2
C74 C 0.4789(8) 0.9690(7) 0.5552(8) 0.102(11) Uiso 0.5 1 d G U P A 2
H74 H 0.502098 0.992473 0.560494 0.123 Uiso 0.5 1 calc R U P A 2
C75 C 0.4852(5) 0.9345(7) 0.5202(7) 0.118(12) Uiso 0.5 1 d G U P A 2
C76 C 0.4513(6) 0.9001(6) 0.5124(5) 0.099(10) Uiso 0.5 1 d DG U P A 2
C77 C 0.4576(9) 0.8656(8) 0.4775(7) 0.18(2) Uiso 0.5 1 d G U P A 2
H77 H 0.434433 0.842089 0.472201 0.218 Uiso 0.5 1 calc R U P A 2
C78 C 0.4979(10) 0.8654(11) 0.4504(9) 0.23(2) Uiso 0.5 1 d DG U P A 2
H78 H 0.502250 0.841770 0.426540 0.277 Uiso 0.5 1 calc R U P A 2
C79 C 0.5319(8) 0.8997(12) 0.4582(9) 0.30(3) Uiso 0.5 1 d DG U P A 2
C710 C 0.5255(6) 0.9343(10) 0.4931(9) 0.19(2) Uiso 0.5 1 d DG U P A 2
O83 O 0.0995(13) 1.0879(10) 0.5911(11) 0.24(2) Uiso 0.5 1 d D U P B 2
H83O H 0.113261 1.082591 0.616982 0.367 Uiso 0.5 1 calc R U P B 2
C80 C 0.1410(8) 0.8792(8) 0.4930(7) 0.039(5) Uiso 0.5 1 d . . P B 2
C81 C 0.1083(6) 0.9225(5) 0.4863(6) 0.054(5) Uiso 0.5 1 d G U P B 2
C82 C 0.0778(7) 0.9155(6) 0.4486(6) 0.112(12) Uiso 0.5 1 d G U P B 2
H82 H 0.077988 0.886119 0.431709 0.134 Uiso 0.5 1 calc R U P B 2
C83 C 0.0471(7) 0.9515(8) 0.4357(6) 0.135(14) Uiso 0.5 1 d G U P B 2
H83 H 0.026291 0.946702 0.409952 0.162 Uiso 0.5 1 calc R U P B 2
C84 C 0.0469(6) 0.9944(7) 0.4605(6) 0.091(9) Uiso 0.5 1 d G U P B 2
H84 H 0.025929 1.019042 0.451622 0.110 Uiso 0.5 1 calc R U P B 2
C85 C 0.0774(5) 1.0014(5) 0.4981(5) 0.085(8) Uiso 0.5 1 d G U P B 2
C86 C 0.1081(4) 0.9654(5) 0.5111(4) 0.071(7) Uiso 0.5 1 d DG U P B 2
C87 C 0.1386(6) 0.9724(6) 0.5487(6) 0.090(9) Uiso 0.5 1 d G U P B 2
H87 H 0.159604 0.947828 0.557564 0.108 Uiso 0.5 1 calc R U P B 2
C88 C 0.1384(7) 1.0154(7) 0.5735(6) 0.154(16) Uiso 0.5 1 d DG U P B 2
H88 H 0.159245 1.020168 0.599234 0.185 Uiso 0.5 1 calc R U P B 2
C89 C 0.1077(8) 1.0514(6) 0.5606(7) 0.187(19) Uiso 0.5 1 d DG U P B 2
C810 C 0.0772(7) 1.0444(5) 0.5229(7) 0.135(14) Uiso 0.5 1 d DG U P B 2
 
 
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
 
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
Th1 O7 2.349(9) . ?
Th1 O4 2.386(10) . ?
Th1 O8 2.409(10) . ?
Th1 O5 2.425(9) . ?
Th1 O21 2.456(8) . ?
Th1 O31 2.463(7) . ?
Th1 O41 2.457(8) . ?
Th1 O11 2.471(7) . ?
Th1 O1 2.657(9) . ?
Th1 Th2 3.9682(4) 7_566 ?
Th1 Th3 3.9702(4) . ?
Th1 Th2 3.9914(4) . ?
Th2 O8 2.385(10) 7_566 ?
Th2 O7 2.409(9) 7_566 ?
Th2 O4 2.403(10) . ?
Th2 O5 2.418(9) . ?
Th2 O32 2.453(7) 7_566 ?
Th2 O51 2.466(9) . ?
Th2 O12 2.461(8) . ?
Th2 O61 2.471(10) . ?
Th2 O2 2.668(16) . ?
Th2 Th3 3.9497(5) . ?
Th2 Th3 3.9860(5) 7_566 ?
Th3 O8 2.374(10) 7_566 ?
Th3 O4 2.408(10) . ?
Th3 O5 2.395(9) 7_566 ?
Th3 O62 2.430(11) 7_566 ?
Th3 O7 2.423(9) . ?
Th3 O22 2.446(9) 7_566 ?
Th3 O52 2.462(9) . ?
Th3 O42 2.465(9) . ?
Th3 O6 2.650(14) . ?
O11 C10 1.266(13) . ?
O12 C10 1.218(13) . ?
O13 C19 1.421(17) . ?
O13 H13O 0.8400 . ?
C10 C11 1.540(12) . ?
C11 C12 1.3900 . ?
C11 C16 1.3900 . ?
C12 C13 1.3900 . ?
C12 H12 0.9500 . ?
C13 C14 1.3900 . ?
C13 H13 0.9500 . ?
C14 C15 1.3900 . ?
C14 H14 0.9500 . ?
C15 C16 1.3900 . ?
C15 C110 1.3900 . ?
C16 C17 1.3900 . ?
C17 C18 1.3900 . ?
C17 H17 0.9500 . ?
C18 C19 1.3900 . ?
C18 H18 0.9500 . ?
C19 C110 1.3900 . ?
C110 C310 1.57(5) 4_556 ?
O21 C20 1.263(13) . ?
O22 C20 1.267(14) . ?
O23 C29 1.414(16) . ?
O23 H23O 0.8400 . ?
C20 C21 1.513(12) . ?
C21 C22 1.3900 . ?
C21 C26 1.3900 . ?
C22 C23 1.3900 . ?
C22 H22 0.9500 . ?
C23 C24 1.3900 . ?
C23 H23 0.9500 . ?
C24 C25 1.3900 . ?
C24 H24 0.9500 . ?
C25 C26 1.3900 . ?
C25 C210 1.3900 . ?
C26 C27 1.3900 . ?
C27 C28 1.3900 . ?
C27 H27 0.9500 . ?
C28 C29 1.3900 . ?
C28 H28 0.9500 . ?
C29 C210 1.3900 . ?
C210 C210 1.544(12) 2_556 ?
O31 C30 1.245(13) . ?
O32 C30 1.270(12) . ?
O33 C39 1.433(18) . ?
O33 H33O 0.8400 . ?
C30 C31 1.529(12) . ?
C31 C32 1.3900 . ?
C31 C36 1.3900 . ?
C32 C33 1.3900 . ?
C32 H32 0.9500 . ?
C33 C34 1.3900 . ?
C33 H33 0.9500 . ?
C34 C35 1.3900 . ?
C34 H34 0.9500 . ?
C35 C36 1.3900 . ?
C35 C310 1.3900 . ?
C36 C37 1.3900 . ?
C37 C38 1.3900 . ?
C37 H37 0.9500 . ?
C38 C39 1.3900 . ?
C38 H38 0.9500 . ?
C39 C310 1.3900 . ?
O41 C40 1.258(14) . ?
O42 C40 1.253(14) . ?
O43 C49 1.45(3) . ?
O43 H43O 0.8400 . ?
C40 C41 1.527(14) . ?
C41 C42 1.3900 . ?
C41 C46 1.3900 . ?
C42 C43 1.3900 . ?
C42 H42 0.9500 . ?
C43 C44 1.3900 . ?
C43 H43 0.9500 . ?
C44 C45 1.3900 . ?
C44 H44 0.9500 . ?
C45 C46 1.3900 . ?
C45 C410 1.3900 . ?
C46 C47 1.3900 . ?
C47 C48 1.3900 . ?
C47 H47 0.9500 . ?
C48 C49 1.3900 . ?
C48 H48 0.9500 . ?
C49 C410 1.3900 . ?
C410 C410 1.492(18) 2_656 ?
O51 C50 1.286(16) . ?
O52 C50 1.204(17) . ?
C50 C71 1.58(2) . ?
C50 C51 1.64(2) . ?
O53 C59 1.347(4) . ?
O53 H53O 0.8400 . ?
C51 C52 1.3900 . ?
C51 C56 1.3900 . ?
C52 C53 1.3900 . ?
C52 H52 0.9500 . ?
C53 C54 1.3900 . ?
C53 H53 0.9500 . ?
C54 C55 1.3900 . ?
C54 H54 0.9500 . ?
C55 C56 1.3900 . ?
C55 C510 1.3900 . ?
C56 C57 1.3900 . ?
C57 C58 1.3900 . ?
C57 H57 0.9500 . ?
C58 C59 1.3900 . ?
C58 H58 0.9500 . ?
C59 C510 1.3900 . ?
O61 C80 0.99(2) . ?
O61 C60 1.54(3) . ?
O62 C60 0.95(3) . ?
O62 C80 1.51(3) . ?
O63 C69 1.352(4) . ?
O63 H63O 0.8400 . ?
C60 C61 1.56(3) . ?
C61 C62 1.3900 . ?
C61 C66 1.3900 . ?
C62 C63 1.3900 . ?
C62 H62 0.9500 . ?
C63 C64 1.3900 . ?
C63 H63 0.9500 . ?
C64 C65 1.3900 . ?
C64 H64 0.9500 . ?
C65 C66 1.3900 . ?
C65 C610 1.3900 . ?
C66 C67 1.3900 . ?
C67 C68 1.3900 . ?
C67 H67 0.9500 . ?
C68 C69 1.3900 . ?
C68 H68 0.9500 . ?
C69 C610 1.3900 . ?
O73 C79 1.351(5) . ?
O73 H73O 0.8400 . ?
C71 C72 1.3900 . ?
C71 C76 1.3900 . ?
C72 C73 1.3900 . ?
C72 H72 0.9500 . ?
C73 C74 1.3900 . ?
C73 H73 0.9500 . ?
C74 C75 1.3900 . ?
C74 H74 0.9500 . ?
C75 C76 1.3900 . ?
C75 C710 1.3900 . ?
C76 C77 1.3900 . ?
C77 C78 1.3900 . ?
C77 H77 0.9500 . ?
C78 C79 1.3900 . ?
C78 H78 0.9500 . ?
C79 C710 1.3900 . ?
O83 C89 1.356(5) . ?
O83 H83O 0.8400 . ?
C80 C81 1.55(2) . ?
C81 C82 1.3900 . ?
C81 C86 1.3900 . ?
C82 C83 1.3900 . ?
C82 H82 0.9500 . ?
C83 C84 1.3900 . ?
C83 H83 0.9500 . ?
C84 C85 1.3900 . ?
C84 H84 0.9500 . ?
C85 C86 1.3900 . ?
C85 C810 1.3900 . ?
C86 C87 1.3900 . ?
C87 C88 1.3900 . ?
C87 H87 0.9500 . ?
C88 C89 1.3900 . ?
C88 H88 0.9500 . ?
C89 C810 1.3900 . ?
 
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
O7 Th1 O4 68.4(3) . . ?
O7 Th1 O8 67.7(3) . . ?
O4 Th1 O8 103.9(3) . . ?
O7 Th1 O5 103.9(3) . . ?
O4 Th1 O5 68.0(3) . . ?
O8 Th1 O5 66.7(3) . . ?
O7 Th1 O21 139.9(3) . . ?
O4 Th1 O21 138.2(3) . . ?
O8 Th1 O21 75.4(3) . . ?
O5 Th1 O21 74.0(3) . . ?
O7 Th1 O31 74.8(3) . . ?
O4 Th1 O31 140.2(3) . . ?
O8 Th1 O31 74.6(3) . . ?
O5 Th1 O31 137.9(3) . . ?
O21 Th1 O31 80.9(3) . . ?
O7 Th1 O41 76.1(3) . . ?
O4 Th1 O41 74.4(3) . . ?
O8 Th1 O41 141.0(3) . . ?
O5 Th1 O41 138.8(3) . . ?
O21 Th1 O41 132.0(3) . . ?
O31 Th1 O41 82.7(3) . . ?
O7 Th1 O11 140.7(3) . . ?
O4 Th1 O11 75.1(3) . . ?
O8 Th1 O11 137.5(3) . . ?
O5 Th1 O11 74.2(3) . . ?
O21 Th1 O11 78.4(2) . . ?
O31 Th1 O11 132.9(2) . . ?
O41 Th1 O11 80.7(3) . . ?
O7 Th1 O1 127.9(3) . . ?
O4 Th1 O1 127.2(3) . . ?
O8 Th1 O1 129.0(3) . . ?
O5 Th1 O1 128.1(3) . . ?
O21 Th1 O1 66.7(3) . . ?
O31 Th1 O1 67.0(3) . . ?
O41 Th1 O1 65.4(3) . . ?
O11 Th1 O1 66.1(3) . . ?
O7 Th1 Th2 34.0(2) . 7_566 ?
O4 Th1 Th2 88.2(2) . 7_566 ?
O8 Th1 Th2 33.9(2) . 7_566 ?
O5 Th1 Th2 87.3(2) . 7_566 ?
O21 Th1 Th2 107.04(18) . 7_566 ?
O31 Th1 Th2 68.31(18) . 7_566 ?
O41 Th1 Th2 108.02(19) . 7_566 ?
O11 Th1 Th2 158.64(17) . 7_566 ?
O1 Th1 Th2 135.3(2) . 7_566 ?
O7 Th1 Th3 34.3(2) . . ?
O4 Th1 Th3 34.3(2) . . ?
O8 Th1 Th3 87.5(2) . . ?
O5 Th1 Th3 87.7(2) . . ?
O21 Th1 Th3 158.66(18) . . ?
O31 Th1 Th3 107.06(18) . . ?
O41 Th1 Th3 69.26(19) . . ?
O11 Th1 Th3 107.44(17) . . ?
O1 Th1 Th3 134.6(2) . . ?
Th2 Th1 Th3 60.281(8) 7_566 . ?
O7 Th1 Th2 87.3(2) . . ?
O4 Th1 Th2 33.7(2) . . ?
O8 Th1 Th2 86.7(2) . . ?
O5 Th1 Th2 34.4(2) . . ?
O21 Th1 Th2 106.09(18) . . ?
O31 Th1 Th2 157.88(18) . . ?
O41 Th1 Th2 105.89(19) . . ?
O11 Th1 Th2 69.13(17) . . ?
O1 Th1 Th2 135.2(2) . . ?
Th2 Th1 Th2 89.585(9) 7_566 . ?
Th3 Th1 Th2 59.483(8) . . ?
O8 Th2 O7 67.1(3) 7_566 7_566 ?
O8 Th2 O4 68.4(3) 7_566 . ?
O7 Th2 O4 104.5(3) 7_566 . ?
O8 Th2 O5 104.2(3) 7_566 . ?
O7 Th2 O5 68.3(3) 7_566 . ?
O4 Th2 O5 67.8(3) . . ?
O8 Th2 O32 77.0(3) 7_566 7_566 ?
O7 Th2 O32 76.0(3) 7_566 7_566 ?
O4 Th2 O32 141.4(3) . 7_566 ?
O5 Th2 O32 139.8(3) . 7_566 ?
O8 Th2 O51 75.3(3) 7_566 . ?
O7 Th2 O51 137.8(3) 7_566 . ?
O4 Th2 O51 77.6(3) . . ?
O5 Th2 O51 142.3(3) . . ?
O32 Th2 O51 77.6(3) 7_566 . ?
O8 Th2 O12 140.2(3) 7_566 . ?
O7 Th2 O12 138.9(3) 7_566 . ?
O4 Th2 O12 74.6(3) . . ?
O5 Th2 O12 73.9(3) . . ?
O32 Th2 O12 130.4(3) 7_566 . ?
O51 Th2 O12 82.9(3) . . ?
O8 Th2 O61 138.7(3) 7_566 . ?
O7 Th2 O61 75.2(3) 7_566 . ?
O4 Th2 O61 140.0(3) . . ?
O5 Th2 O61 75.6(3) . . ?
O32 Th2 O61 78.2(3) 7_566 . ?
O51 Th2 O61 129.7(3) . . ?
O12 Th2 O61 80.4(3) . . ?
O8 Th2 O2 129.4(4) 7_566 . ?
O7 Th2 O2 129.4(4) 7_566 . ?
O4 Th2 O2 126.1(4) . . ?
O5 Th2 O2 126.4(4) . . ?
O32 Th2 O2 65.9(4) 7_566 . ?
O51 Th2 O2 64.3(4) . . ?
O12 Th2 O2 64.5(4) . . ?
O61 Th2 O2 65.7(4) . . ?
O8 Th2 Th3 33.8(2) 7_566 . ?
O7 Th2 Th3 87.4(2) 7_566 . ?
O4 Th2 Th3 34.9(2) . . ?
O5 Th2 Th3 88.2(2) . . ?
O32 Th2 Th3 108.19(17) 7_566 . ?
O51 Th2 Th3 70.5(2) . . ?
O12 Th2 Th3 107.34(19) . . ?
O61 Th2 Th3 159.6(2) . . ?
O2 Th2 Th3 134.7(3) . . ?
O8 Th2 Th1 34.3(2) 7_566 7_566 ?
O7 Th2 Th1 33.0(2) 7_566 7_566 ?
O4 Th2 Th1 88.9(2) . 7_566 ?
O5 Th2 Th1 88.0(2) . 7_566 ?
O32 Th2 Th1 70.53(17) 7_566 7_566 ?
O51 Th2 Th1 106.5(2) . 7_566 ?
O12 Th2 Th1 159.0(2) . 7_566 ?
O61 Th2 Th1 105.7(2) . 7_566 ?
O2 Th2 Th1 136.4(3) . 7_566 ?
Th3 Th2 Th1 60.592(8) . 7_566 ?
O8 Th2 Th3 87.4(2) 7_566 7_566 ?
O7 Th2 Th3 34.5(2) 7_566 7_566 ?
O4 Th2 Th3 87.6(2) . 7_566 ?
O5 Th2 Th3 33.9(2) . 7_566 ?
O32 Th2 Th3 107.78(17) 7_566 7_566 ?
O51 Th2 Th3 160.5(2) . 7_566 ?
O12 Th2 Th3 105.64(19) . 7_566 ?
O61 Th2 Th3 69.6(2) . 7_566 ?
O2 Th2 Th3 135.2(3) . 7_566 ?
Th3 Th2 Th3 90.071(9) . 7_566 ?
Th1 Th2 Th3 59.884(8) 7_566 7_566 ?
O8 Th3 O4 68.5(3) 7_566 . ?
O8 Th3 O5 67.7(3) 7_566 7_566 ?
O4 Th3 O5 104.9(3) . 7_566 ?
O8 Th3 O62 140.1(3) 7_566 7_566 ?
O4 Th3 O62 137.9(3) . 7_566 ?
O5 Th3 O62 75.2(3) 7_566 7_566 ?
O8 Th3 O7 103.6(3) 7_566 . ?
O4 Th3 O7 66.8(3) . . ?
O5 Th3 O7 68.4(3) 7_566 . ?
O62 Th3 O7 74.9(3) 7_566 . ?
O8 Th3 O22 75.3(3) 7_566 7_566 ?
O4 Th3 O22 140.5(3) . 7_566 ?
O5 Th3 O22 74.3(3) 7_566 7_566 ?
O62 Th3 O22 81.0(3) 7_566 7_566 ?
O7 Th3 O22 139.5(3) . 7_566 ?
O8 Th3 O52 75.3(3) 7_566 . ?
O4 Th3 O52 76.5(3) . . ?
O5 Th3 O52 138.8(3) 7_566 . ?
O62 Th3 O52 131.2(3) 7_566 . ?
O7 Th3 O52 140.3(3) . . ?
O22 Th3 O52 79.5(3) 7_566 . ?
O8 Th3 O42 140.2(3) 7_566 . ?
O4 Th3 O42 75.0(3) . . ?
O5 Th3 O42 139.5(3) 7_566 . ?
O62 Th3 O42 79.0(3) 7_566 . ?
O7 Th3 O42 75.1(3) . . ?
O22 Th3 O42 131.4(3) 7_566 . ?
O52 Th3 O42 81.4(3) . . ?
O8 Th3 O6 127.5(4) 7_566 . ?
O4 Th3 O6 128.3(4) . . ?
O5 Th3 O6 126.7(3) 7_566 . ?
O62 Th3 O6 66.1(4) 7_566 . ?
O7 Th3 O6 128.9(3) . . ?
O22 Th3 O6 65.0(4) 7_566 . ?
O52 Th3 O6 65.2(3) . . ?
O42 Th3 O6 66.4(4) . . ?
O8 Th3 Th2 34.0(2) 7_566 . ?
O4 Th3 Th2 34.8(2) . . ?
O5 Th3 Th2 88.1(2) 7_566 . ?
O62 Th3 Th2 159.0(2) 7_566 . ?
O7 Th3 Th2 87.3(2) . . ?
O22 Th3 Th2 107.0(2) 7_566 . ?
O52 Th3 Th2 69.8(2) . . ?
O42 Th3 Th2 107.4(2) . . ?
O6 Th3 Th2 134.9(3) . . ?
O8 Th3 Th1 88.0(2) 7_566 . ?
O4 Th3 Th1 33.9(2) . . ?
O5 Th3 Th1 88.2(2) 7_566 . ?
O62 Th3 Th1 105.5(2) 7_566 . ?
O7 Th3 Th1 33.1(2) . . ?
O22 Th3 Th1 159.3(2) 7_566 . ?
O52 Th3 Th1 108.4(2) . . ?
O42 Th3 Th1 69.2(2) . . ?
O6 Th3 Th1 135.7(3) . . ?
Th2 Th3 Th1 60.526(8) . . ?
O8 Th3 Th2 87.3(2) 7_566 7_566 ?
O4 Th3 Th2 87.5(2) . 7_566 ?
O5 Th3 Th2 34.3(2) 7_566 7_566 ?
O62 Th3 Th2 69.1(2) 7_566 7_566 ?
O7 Th3 Th2 34.3(2) . 7_566 ?
O22 Th3 Th2 106.4(2) 7_566 7_566 ?
O52 Th3 Th2 159.7(2) . 7_566 ?
O42 Th3 Th2 106.9(2) . 7_566 ?
O6 Th3 Th2 135.1(3) . 7_566 ?
Th2 Th3 Th2 89.927(9) . 7_566 ?
Th1 Th3 Th2 59.835(8) . 7_566 ?
Th1 O4 Th3 111.8(4) . . ?
Th1 O4 Th2 112.9(4) . . ?
Th3 O4 Th2 110.4(4) . . ?
Th3 O5 Th2 111.8(3) 7_566 . ?
Th3 O5 Th1 111.9(3) 7_566 . ?
Th2 O5 Th1 111.0(3) . . ?
Th1 O7 Th2 113.0(4) . 7_566 ?
Th1 O7 Th3 112.6(4) . . ?
Th2 O7 Th3 111.2(4) 7_566 . ?
Th3 O8 Th2 112.2(4) 7_566 7_566 ?
Th3 O8 Th1 113.3(4) 7_566 . ?
Th2 O8 Th1 111.7(4) 7_566 . ?
C10 O11 Th1 136.8(7) . . ?
C10 O12 Th2 139.3(8) . . ?
C19 O13 H13O 109.5 . . ?
O12 C10 O11 126.1(11) . . ?
O12 C10 C11 119.7(9) . . ?
O11 C10 C11 114.1(9) . . ?
C12 C11 C16 120.0 . . ?
C12 C11 C10 112.9(6) . . ?
C16 C11 C10 127.1(6) . . ?
C11 C12 C13 120.0 . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
C14 C13 C12 120.0 . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C13 C14 C15 120.0 . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
C16 C15 C14 120.0 . . ?
C16 C15 C110 120.0 . . ?
C14 C15 C110 120.0 . . ?
C15 C16 C17 120.0 . . ?
C15 C16 C11 120.0 . . ?
C17 C16 C11 120.0 . . ?
C18 C17 C16 120.0 . . ?
C18 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
C19 C18 C17 120.0 . . ?
C19 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C18 C19 C110 120.0 . . ?
C18 C19 O13 120.7(9) . . ?
C110 C19 O13 119.2(9) . . ?
C19 C110 C15 120.0 . . ?
C19 C110 C310 116.9(12) . 4_556 ?
C15 C110 C310 122.1(10) . 4_556 ?
C20 O21 Th1 138.2(7) . . ?
C20 O22 Th3 138.8(8) . 7_566 ?
C29 O23 H23O 109.5 . . ?
O21 C20 O22 124.4(11) . . ?
O21 C20 C21 116.3(9) . . ?
O22 C20 C21 119.2(10) . . ?
C22 C21 C26 120.0 . . ?
C22 C21 C20 113.0(5) . . ?
C26 C21 C20 126.8(6) . . ?
C21 C22 C23 120.0 . . ?
C21 C22 H22 120.0 . . ?
C23 C22 H22 120.0 . . ?
C22 C23 C24 120.0 . . ?
C22 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
C25 C24 C23 120.0 . . ?
C25 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C26 C25 C24 120.0 . . ?
C26 C25 C210 120.0 . . ?
C24 C25 C210 120.0 . . ?
C25 C26 C27 120.0 . . ?
C25 C26 C21 120.0 . . ?
C27 C26 C21 120.0 . . ?
C28 C27 C26 120.0 . . ?
C28 C27 H27 120.0 . . ?
C26 C27 H27 120.0 . . ?
C29 C28 C27 120.0 . . ?
C29 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
C210 C29 C28 120.0 . . ?
C210 C29 O23 118.8(8) . . ?
C28 C29 O23 121.2(8) . . ?
C29 C210 C25 120.0 . . ?
C29 C210 C210 119.4(7) . 2_556 ?
C25 C210 C210 120.6(7) . 2_556 ?
C30 O31 Th1 139.5(7) . . ?
C30 O32 Th2 135.5(7) . 7_566 ?
C39 O33 H33O 109.5 . . ?
O31 C30 O32 126.0(10) . . ?
O31 C30 C31 119.5(9) . . ?
O32 C30 C31 114.6(9) . . ?
C32 C31 C36 120.0 . . ?
C32 C31 C30 112.6(5) . . ?
C36 C31 C30 127.4(5) . . ?
C33 C32 C31 120.0 . . ?
C33 C32 H32 120.0 . . ?
C31 C32 H32 120.0 . . ?
C32 C33 C34 120.0 . . ?
C32 C33 H33 120.0 . . ?
C34 C33 H33 120.0 . . ?
C35 C34 C33 120.0 . . ?
C35 C34 H34 120.0 . . ?
C33 C34 H34 120.0 . . ?
C34 C35 C36 120.0 . . ?
C34 C35 C310 120.0 . . ?
C36 C35 C310 120.0 . . ?
C37 C36 C35 120.0 . . ?
C37 C36 C31 120.0 . . ?
C35 C36 C31 120.0 . . ?
C38 C37 C36 120.0 . . ?
C38 C37 H37 120.0 . . ?
C36 C37 H37 120.0 . . ?
C37 C38 C39 120.0 . . ?
C37 C38 H38 120.0 . . ?
C39 C38 H38 120.0 . . ?
C310 C39 C38 120.0 . . ?
C310 C39 O33 119.9(9) . . ?
C38 C39 O33 119.6(9) . . ?
C39 C310 C35 120.0 . . ?
C39 C310 C110 118(2) . 4_546 ?
C35 C310 C110 121.4(19) . 4_546 ?
C40 O41 Th1 138.3(8) . . ?
C40 O42 Th3 138.1(8) . . ?
C49 O43 H43O 109.5 . . ?
O42 C40 O41 124.9(12) . . ?
O42 C40 C41 117.4(10) . . ?
O41 C40 C41 117.7(10) . . ?
C42 C41 C46 120.0 . . ?
C42 C41 C40 111.4(7) . . ?
C46 C41 C40 128.0(7) . . ?
C43 C42 C41 120.0 . . ?
C43 C42 H42 120.0 . . ?
C41 C42 H42 120.0 . . ?
C42 C43 C44 120.0 . . ?
C42 C43 H43 120.0 . . ?
C44 C43 H43 120.0 . . ?
C45 C44 C43 120.0 . . ?
C45 C44 H44 120.0 . . ?
C43 C44 H44 120.0 . . ?
C44 C45 C46 120.0 . . ?
C44 C45 C410 120.0 . . ?
C46 C45 C410 120.0 . . ?
C47 C46 C45 120.0 . . ?
C47 C46 C41 120.0 . . ?
C45 C46 C41 120.0 . . ?
C46 C47 C48 120.0 . . ?
C46 C47 H47 120.0 . . ?
C48 C47 H47 120.0 . . ?
C47 C48 C49 120.0 . . ?
C47 C48 H48 120.0 . . ?
C49 C48 H48 120.0 . . ?
C410 C49 C48 120.0 . . ?
C410 C49 O43 123.1(14) . . ?
C48 C49 O43 116.8(14) . . ?
C49 C410 C45 120.0 . . ?
C49 C410 C410 116.8(11) . 2_656 ?
C45 C410 C410 123.0(10) . 2_656 ?
C50 O51 Th2 132.0(9) . . ?
C50 O52 Th3 134.9(10) . . ?
O52 C50 O51 132.0(14) . . ?
O52 C50 C71 105.8(13) . . ?
O51 C50 C71 122.2(14) . . ?
O52 C50 C51 125.7(15) . . ?
O51 C50 C51 102.0(14) . . ?
C59 O53 H53O 109.5 . . ?
C52 C51 C56 120.0 . . ?
C52 C51 C50 105.2(13) . . ?
C56 C51 C50 134.7(13) . . ?
C51 C52 C53 120.0 . . ?
C51 C52 H52 120.0 . . ?
C53 C52 H52 120.0 . . ?
C54 C53 C52 120.0 . . ?
C54 C53 H53 120.0 . . ?
C52 C53 H53 120.0 . . ?
C53 C54 C55 120.0 . . ?
C53 C54 H54 120.0 . . ?
C55 C54 H54 120.0 . . ?
C56 C55 C54 120.0 . . ?
C56 C55 C510 120.0 . . ?
C54 C55 C510 120.0 . . ?
C57 C56 C55 120.0 . . ?
C57 C56 C51 120.0 . . ?
C55 C56 C51 120.0 . . ?
C56 C57 C58 120.0 . . ?
C56 C57 H57 120.0 . . ?
C58 C57 H57 120.0 . . ?
C57 C58 C59 120.0 . . ?
C57 C58 H58 120.0 . . ?
C59 C58 H58 120.0 . . ?
O53 C59 C510 120.5(6) . . ?
O53 C59 C58 119.5(6) . . ?
C510 C59 C58 120.0 . . ?
C59 C510 C55 120.0 . . ?
C80 O61 Th2 140.6(15) . . ?
C60 O61 Th2 128.2(11) . . ?
C60 O62 Th3 143.6(18) . 7_566 ?
C69 O63 H63O 109.5 . . ?
O62 C60 C61 115(3) . . ?
O62 C60 O61 129(2) . . ?
C61 C60 O61 116(2) . . ?
C62 C61 C66 120.0 . . ?
C62 C61 C60 113.3(15) . . ?
C66 C61 C60 126.6(15) . . ?
C61 C62 C63 120.0 . . ?
C61 C62 H62 120.0 . . ?
C63 C62 H62 120.0 . . ?
C64 C63 C62 120.0 . . ?
C64 C63 H63 120.0 . . ?
C62 C63 H63 120.0 . . ?
C63 C64 C65 120.0 . . ?
C63 C64 H64 120.0 . . ?
C65 C64 H64 120.0 . . ?
C66 C65 C64 120.0 . . ?
C66 C65 C610 120.0 . . ?
C64 C65 C610 120.0 . . ?
C67 C66 C65 120.0 . . ?
C67 C66 C61 120.0 . . ?
C65 C66 C61 120.0 . . ?
C66 C67 C68 120.0 . . ?
C66 C67 H67 120.0 . . ?
C68 C67 H67 120.0 . . ?
C69 C68 C67 120.0 . . ?
C69 C68 H68 120.0 . . ?
C67 C68 H68 120.0 . . ?
O63 C69 C610 119.8(6) . . ?
O63 C69 C68 119.2(6) . . ?
C610 C69 C68 120.0 . . ?
C69 C610 C65 120.0 . . ?
C79 O73 H73O 109.5 . . ?
C72 C71 C76 120.0 . . ?
C72 C71 C50 110.9(12) . . ?
C76 C71 C50 129.0(12) . . ?
C71 C72 C73 120.0 . . ?
C71 C72 H72 120.0 . . ?
C73 C72 H72 120.0 . . ?
C72 C73 C74 120.0 . . ?
C72 C73 H73 120.0 . . ?
C74 C73 H73 120.0 . . ?
C73 C74 C75 120.0 . . ?
C73 C74 H74 120.0 . . ?
C75 C74 H74 120.0 . . ?
C76 C75 C74 120.0 . . ?
C76 C75 C710 120.0 . . ?
C74 C75 C710 120.0 . . ?
C77 C76 C75 120.0 . . ?
C77 C76 C71 120.0 . . ?
C75 C76 C71 120.0 . . ?
C76 C77 C78 120.0 . . ?
C76 C77 H77 120.0 . . ?
C78 C77 H77 120.0 . . ?
C79 C78 C77 120.0 . . ?
C79 C78 H78 120.0 . . ?
C77 C78 H78 120.0 . . ?
O73 C79 C710 119.5(7) . . ?
O73 C79 C78 119.3(7) . . ?
C710 C79 C78 120.0 . . ?
C79 C710 C75 120.0 . . ?
C89 O83 H83O 109.5 . . ?
O61 C80 C81 115(2) . . ?
O61 C80 O62 128(2) . . ?
C81 C80 O62 116.5(17) . . ?
C82 C81 C86 120.0 . . ?
C82 C81 C80 111.6(12) . . ?
C86 C81 C80 128.3(13) . . ?
C83 C82 C81 120.0 . . ?
C83 C82 H82 120.0 . . ?
C81 C82 H82 120.0 . . ?
C82 C83 C84 120.0 . . ?
C82 C83 H83 120.0 . . ?
C84 C83 H83 120.0 . . ?
C85 C84 C83 120.0 . . ?
C85 C84 H84 120.0 . . ?
C83 C84 H84 120.0 . . ?
C84 C85 C86 120.0 . . ?
C84 C85 C810 120.0 . . ?
C86 C85 C810 120.0 . . ?
C87 C86 C85 120.0 . . ?
C87 C86 C81 120.0 . . ?
C85 C86 C81 120.0 . . ?
C88 C87 C86 120.0 . . ?
C88 C87 H87 120.0 . . ?
C86 C87 H87 120.0 . . ?
C89 C88 C87 120.0 . . ?
C89 C88 H88 120.0 . . ?
C87 C88 H88 120.0 . . ?
O83 C89 C88 119.5(6) . . ?
O83 C89 C810 118.6(6) . . ?
C88 C89 C810 120.0 . . ?
C89 C810 C85 120.0 . . ?
 
_refine_diff_density_max    3.150
_refine_diff_density_min   -1.298
_refine_diff_density_rms    0.205




