 
data_dnh67 
  
_audit_creation_method            'SHELXL-2014/7' 
_shelx_SHELXL_version_number      '2014/7' 
_chemical_name_systematic         ? 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'C84 H142 K O10 Th' 
_chemical_formula_weight          1583.11 
  
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' 
 'K'  'K'   0.2009   0.2494 
 '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       orthorhombic 
_space_group_IT_number            18 
_space_group_name_H-M_alt         'P 21 21 2' 
_space_group_name_Hall            'P 2 2ab' 
  
_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' 
 '-x+1/2, y+1/2, -z' 
 'x+1/2, -y+1/2, -z' 
  
_cell_length_a                    27.6539(18) 
_cell_length_b                    31.523(2) 
_cell_length_c                    9.6026(6) 
_cell_angle_alpha                 90 
_cell_angle_beta                  90 
_cell_angle_gamma                 90 
_cell_volume                      8371.0(9) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     133(2) 
_cell_measurement_reflns_used     9893 
_cell_measurement_theta_min       2.22 
_cell_measurement_theta_max       28.22 
  
_exptl_crystal_description        irregular 
_exptl_crystal_colour             purple 
_exptl_crystal_density_meas       not_measured 
_exptl_crystal_density_method     not_measured 
_exptl_crystal_density_diffrn     1.256 
_exptl_crystal_F_000              3340 
_exptl_transmission_factor_min    ? 
_exptl_transmission_factor_max    ? 
_exptl_crystal_size_max           0.239 
_exptl_crystal_size_mid           0.206 
_exptl_crystal_size_min           0.102 
_exptl_absorpt_coefficient_mu     1.884 
_shelx_estimated_absorpt_T_min    0.662 
_shelx_estimated_absorpt_T_max    0.831 
_exptl_absorpt_correction_type    multi-scan 
_exptl_absorpt_correction_T_min   0.6292 
_exptl_absorpt_correction_T_max   0.7457 
_exptl_absorpt_process_details    'Bruker SADABS 2014/5' 
_exptl_absorpt_special_details     
; 
 Reflections not merged 
   78889 Corrected reflections written to file dnh67s.hkl 
 Estimated minimum and maximum transmission:  0.6292  0.7457 
 The ratio of these values is more reliable than their absolute values! 
 Additional spherical absorption correction applied with mu*r =  0.2000 
 Lambda/2 correction factor = 0.00150 
; 
_diffrn_ambient_temperature       133(2) 
_diffrn_radiation_wavelength      0.71073 
_diffrn_radiation_type            MoK\a 
_diffrn_source                    'fine-focus sealed tube' 
_diffrn_measurement_device_type   'Bruker SMART APEX II CCD' 
_diffrn_measurement_method        'φ and ω scans' 
_diffrn_detector_area_resol_mean  ? 
_diffrn_reflns_number             78825 
_diffrn_reflns_av_unetI/netI      0.0383 
_diffrn_reflns_av_R_equivalents   0.0373 
_diffrn_reflns_limit_h_min        -36 
_diffrn_reflns_limit_h_max        36 
_diffrn_reflns_limit_k_min        -40 
_diffrn_reflns_limit_k_max        41 
_diffrn_reflns_limit_l_min        -12 
_diffrn_reflns_limit_l_max        12 
_diffrn_reflns_theta_min          1.292 
_diffrn_reflns_theta_max          28.308 
_diffrn_reflns_theta_full         25.500 
_diffrn_measured_fraction_theta_max   0.985 
_diffrn_measured_fraction_theta_full  1.000 
_diffrn_reflns_Laue_measured_fraction_max    0.985 
_diffrn_reflns_Laue_measured_fraction_full   1.000 
_diffrn_reflns_point_group_measured_fraction_max   0.985 
_diffrn_reflns_point_group_measured_fraction_full  1.000 
_reflns_number_total              20184 
_reflns_number_gt                 17359 
_reflns_threshold_expression      'I > 2σ(I)' 
_reflns_Friedel_coverage          0.828 
_reflns_Friedel_fraction_max      0.986 
_reflns_Friedel_fraction_full     1.000 
  
_reflns_special_details 
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _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        'Bruker APEX2 2014.11-0, 2014' 
_computing_cell_refinement        'Bruker SAINT 8.34a, 2013' 
_computing_data_reduction         'Bruker SAINT 8.34a, 2013' 
_computing_structure_solution     'Bruker SHELXTL 2014/4' 
_computing_structure_refinement 'SHELXL-2014/7 (Sheldrick, 2014)' 
_computing_molecular_graphics     'Bruker SHELXTL' 
_computing_publication_material   'Bruker SHELXTL' 
_refine_special_details 
; 
 Refined as a 2-component inversion twin. 
; 
_refine_ls_structure_factor_coef  Fsqd 
_refine_ls_matrix_type            full 
_refine_ls_weighting_scheme       calc 
_refine_ls_weighting_details 
'w=1/[σ²(Fo²)+(0.0265P)²+10.6787P] where P=(Fo²+2Fc²)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    geom 
_refine_ls_hydrogen_treatment     constr 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        . 
_refine_ls_abs_structure_details 
; 
 Refined as an inversion twin. 
; 
_refine_ls_abs_structure_Flack    0.495(6) 
_chemical_absolute_configuration  . 
_refine_ls_number_reflns          20184 
_refine_ls_number_parameters      846 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0454 
_refine_ls_R_factor_gt            0.0346 
_refine_ls_wR_factor_ref          0.0734 
_refine_ls_wR_factor_gt           0.0698 
_refine_ls_goodness_of_fit_ref    1.058 
_refine_ls_restrained_S_all       1.058 
_refine_ls_shift/su_max           0.000 
_refine_ls_shift/su_mean          0.000 
  
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 0.5000 0.5000 0.15404(2) 0.01371(5) Uani 1 2 d S T P . . 
O1 O 0.50816(16) 0.42866(10) 0.1562(3) 0.0159(9) Uani 1 1 d . . . . . 
O2 O 0.58063(12) 0.50646(12) 0.1510(3) 0.0153(8) Uani 1 1 d . . . . . 
C1 C 0.51186(18) 0.38599(15) 0.1566(5) 0.0169(12) Uani 1 1 d . . . . . 
C2 C 0.53459(19) 0.36465(16) 0.2704(5) 0.0180(10) Uani 1 1 d . . . . . 
C3 C 0.5366(2) 0.32026(16) 0.2666(6) 0.0240(12) Uani 1 1 d . . . . . 
H3 H 0.5510 0.3060 0.3432 0.029 Uiso 1 1 calc R U . . . 
C4 C 0.5189(2) 0.29603(18) 0.1589(6) 0.0265(13) Uani 1 1 d . . . . . 
C5 C 0.4971(3) 0.31769(14) 0.0485(5) 0.0233(10) Uani 1 1 d . . . . . 
H5 H 0.4848 0.3015 -0.0271 0.028 Uiso 1 1 calc R U . . . 
C6 C 0.4924(2) 0.36161(15) 0.0432(5) 0.0153(12) Uani 1 1 d . . . . . 
C7 C 0.5592(2) 0.38783(16) 0.3935(5) 0.0200(11) Uani 1 1 d . . . . . 
C8 C 0.5788(2) 0.35704(17) 0.5043(6) 0.0296(13) Uani 1 1 d . . . . . 
H8A H 0.5523 0.3395 0.5399 0.044 Uiso 1 1 calc R U . . . 
H8B H 0.5931 0.3732 0.5811 0.044 Uiso 1 1 calc R U . . . 
H8C H 0.6036 0.3387 0.4625 0.044 Uiso 1 1 calc R U . . . 
C9 C 0.6032(3) 0.4128(2) 0.3389(9) 0.0248(17) Uani 1 1 d . . . . . 
H9A H 0.6251 0.3934 0.2899 0.037 Uiso 1 1 calc R U . . . 
H9B H 0.6203 0.4258 0.4173 0.037 Uiso 1 1 calc R U . . . 
H9C H 0.5922 0.4349 0.2747 0.037 Uiso 1 1 calc R U . . . 
C10 C 0.5242(2) 0.41714(17) 0.4710(6) 0.0227(12) Uani 1 1 d . . . . . 
H10A H 0.5094 0.4369 0.4048 0.034 Uiso 1 1 calc R U . . . 
H10B H 0.5419 0.4332 0.5421 0.034 Uiso 1 1 calc R U . . . 
H10C H 0.4989 0.4001 0.5156 0.034 Uiso 1 1 calc R U . . . 
C11 C 0.5217(3) 0.24831(18) 0.1596(7) 0.0415(17) Uani 1 1 d . . . . . 
H11A H 0.5530 0.2394 0.1975 0.062 Uiso 1 1 calc R U . . . 
H11B H 0.5183 0.2377 0.0642 0.062 Uiso 1 1 calc R U . . . 
H11C H 0.4956 0.2368 0.2174 0.062 Uiso 1 1 calc R U . . . 
C12 C 0.4656(2) 0.38149(16) -0.0798(5) 0.0219(12) Uani 1 1 d . . . . . 
C13 C 0.4952(3) 0.41486(16) -0.1565(5) 0.0264(13) Uani 1 1 d . . . . . 
H13A H 0.5050 0.4371 -0.0911 0.040 Uiso 1 1 calc R U . . . 
H13B H 0.4756 0.4273 -0.2310 0.040 Uiso 1 1 calc R U . . . 
H13C H 0.5240 0.4016 -0.1968 0.040 Uiso 1 1 calc R U . . . 
C14 C 0.4514(2) 0.34844(18) -0.1923(6) 0.0299(14) Uani 1 1 d . . . . . 
H14A H 0.4805 0.3340 -0.2261 0.045 Uiso 1 1 calc R U . . . 
H14B H 0.4354 0.3629 -0.2702 0.045 Uiso 1 1 calc R U . . . 
H14C H 0.4292 0.3275 -0.1519 0.045 Uiso 1 1 calc R U . . . 
C15 C 0.4179(2) 0.40052(17) -0.0263(6) 0.0248(12) Uani 1 1 d . . . . . 
H15A H 0.3996 0.3787 0.0241 0.037 Uiso 1 1 calc R U . . . 
H15B H 0.3987 0.4107 -0.1054 0.037 Uiso 1 1 calc R U . . . 
H15C H 0.4249 0.4242 0.0364 0.037 Uiso 1 1 calc R U . . . 
C16 C 0.62898(19) 0.51314(15) 0.1459(5) 0.0171(11) Uani 1 1 d . . . . . 
C17 C 0.65243(19) 0.53582(16) 0.2559(5) 0.0206(11) Uani 1 1 d . . . . . 
C18 C 0.7013(2) 0.54512(17) 0.2429(6) 0.0248(12) Uani 1 1 d . . . . . 
H18 H 0.7168 0.5602 0.3160 0.030 Uiso 1 1 calc R U . . . 
C19 C 0.72853(19) 0.53334(17) 0.1285(7) 0.0266(12) Uani 1 1 d . . . . . 
C20 C 0.7060(2) 0.50991(14) 0.0267(6) 0.0236(13) Uani 1 1 d . . . . . 
H20 H 0.7247 0.5009 -0.0508 0.028 Uiso 1 1 calc R U . . . 
C21 C 0.65676(16) 0.4985(3) 0.0305(4) 0.0204(9) Uani 1 1 d . . . . . 
C22 C 0.6262(2) 0.55300(17) 0.3874(6) 0.0220(11) Uani 1 1 d . . . . . 
C23 C 0.6616(2) 0.5691(2) 0.4984(6) 0.0332(14) Uani 1 1 d . . . . . 
H23A H 0.6842 0.5463 0.5231 0.050 Uiso 1 1 calc R U . . . 
H23B H 0.6436 0.5778 0.5814 0.050 Uiso 1 1 calc R U . . . 
H23C H 0.6798 0.5933 0.4615 0.050 Uiso 1 1 calc R U . . . 
C24 C 0.5955(2) 0.51963(16) 0.4604(6) 0.0241(12) Uani 1 1 d . . . . . 
H24A H 0.5715 0.5083 0.3950 0.036 Uiso 1 1 calc R U . . . 
H24B H 0.5788 0.5326 0.5399 0.036 Uiso 1 1 calc R U . . . 
H24C H 0.6163 0.4966 0.4933 0.036 Uiso 1 1 calc R U . . . 
C25 C 0.5950(2) 0.5913(2) 0.3445(9) 0.0220(16) Uani 1 1 d . . . . . 
H25A H 0.6148 0.6116 0.2923 0.033 Uiso 1 1 calc R U . . . 
H25B H 0.5820 0.6051 0.4280 0.033 Uiso 1 1 calc R U . . . 
H25C H 0.5682 0.5816 0.2858 0.033 Uiso 1 1 calc R U . . . 
C26 C 0.7810(2) 0.5455(2) 0.1181(8) 0.0370(15) Uani 1 1 d . . . . . 
H26A H 0.7838 0.5764 0.1090 0.056 Uiso 1 1 calc R U . . . 
H26B H 0.7954 0.5318 0.0363 0.056 Uiso 1 1 calc R U . . . 
H26C H 0.7981 0.5362 0.2022 0.056 Uiso 1 1 calc R U . . . 
C27 C 0.6362(2) 0.47079(17) -0.0871(5) 0.0228(12) Uani 1 1 d . . . . . 
C28 C 0.6180(2) 0.42877(17) -0.0260(6) 0.0275(13) Uani 1 1 d . . . . . 
H28A H 0.6442 0.4152 0.0266 0.041 Uiso 1 1 calc R U . . . 
H28B H 0.6077 0.4100 -0.1018 0.041 Uiso 1 1 calc R U . . . 
H28C H 0.5906 0.4343 0.0360 0.041 Uiso 1 1 calc R U . . . 
C29 C 0.5954(2) 0.49303(18) -0.1667(5) 0.0224(14) Uani 1 1 d . . . . . 
H29A H 0.5693 0.5004 -0.1018 0.034 Uiso 1 1 calc R U . . . 
H29B H 0.5828 0.4740 -0.2387 0.034 Uiso 1 1 calc R U . . . 
H29C H 0.6079 0.5189 -0.2104 0.034 Uiso 1 1 calc R U . . . 
C30 C 0.6744(2) 0.4596(2) -0.1975(6) 0.0360(15) Uani 1 1 d . . . . . 
H30A H 0.6853 0.4856 -0.2438 0.054 Uiso 1 1 calc R U . . . 
H30B H 0.6602 0.4404 -0.2665 0.054 Uiso 1 1 calc R U . . . 
H30C H 0.7019 0.4457 -0.1525 0.054 Uiso 1 1 calc R U . . . 
Th2 Th 1.0000 0.5000 0.31819(2) 0.01330(5) Uani 1 2 d S T P . . 
O3 O 0.91993(13) 0.49043(10) 0.3220(3) 0.0166(9) Uani 1 1 d . . . . . 
O4 O 0.98863(12) 0.57091(10) 0.3173(3) 0.0155(9) Uani 1 1 d . . . . . 
C31 C 0.8717(2) 0.48063(17) 0.3303(5) 0.0178(11) Uani 1 1 d . . . . . 
C32 C 0.84414(18) 0.49308(16) 0.4476(5) 0.0158(12) Uani 1 1 d . . . . . 
C33 C 0.7963(2) 0.47953(17) 0.4557(6) 0.0237(12) Uani 1 1 d . . . . . 
H33 H 0.7777 0.4878 0.5343 0.028 Uiso 1 1 calc R U . . . 
C34 C 0.7747(2) 0.45474(18) 0.3552(6) 0.0259(12) Uani 1 1 d . . . . . 
C35 C 0.8015(2) 0.44446(17) 0.2401(6) 0.0252(12) Uani 1 1 d . . . . . 
H35 H 0.7865 0.4282 0.1687 0.030 Uiso 1 1 calc R U . . . 
C36 C 0.84941(19) 0.45663(16) 0.2225(5) 0.0197(11) Uani 1 1 d . . . . . 
C37 C 0.8638(2) 0.52270(17) 0.5636(5) 0.0220(12) Uani 1 1 d . . . . . 
C38 C 0.90603(18) 0.5017(3) 0.6410(5) 0.0254(10) Uani 1 1 d . . . . . 
H38A H 0.8948 0.4756 0.6856 0.038 Uiso 1 1 calc R U . . . 
H38B H 0.9184 0.5212 0.7122 0.038 Uiso 1 1 calc R U . . . 
H38C H 0.9319 0.4950 0.5748 0.038 Uiso 1 1 calc R U . . . 
C39 C 0.8254(2) 0.5327(2) 0.6754(6) 0.0339(15) Uani 1 1 d . . . . . 
H39A H 0.7978 0.5469 0.6318 0.051 Uiso 1 1 calc R U . . . 
H39B H 0.8395 0.5513 0.7464 0.051 Uiso 1 1 calc R U . . . 
H39C H 0.8146 0.5063 0.7191 0.051 Uiso 1 1 calc R U . . . 
C40 C 0.8790(2) 0.56552(17) 0.5000(6) 0.0265(12) Uani 1 1 d . . . . . 
H40A H 0.9059 0.5611 0.4353 0.040 Uiso 1 1 calc R U . . . 
H40B H 0.8892 0.5848 0.5745 0.040 Uiso 1 1 calc R U . . . 
H40C H 0.8516 0.5779 0.4498 0.040 Uiso 1 1 calc R U . . . 
C41 C 0.7223(2) 0.4408(2) 0.3689(7) 0.0358(15) Uani 1 1 d . . . . . 
H41A H 0.7101 0.4485 0.4614 0.054 Uiso 1 1 calc R U . . . 
H41B H 0.7201 0.4100 0.3565 0.054 Uiso 1 1 calc R U . . . 
H41C H 0.7028 0.4550 0.2975 0.054 Uiso 1 1 calc R U . . . 
C42 C 0.8756(2) 0.44167(17) 0.0883(5) 0.0217(12) Uani 1 1 d . . . . . 
C43 C 0.9106(2) 0.40501(19) 0.1257(7) 0.0248(14) Uani 1 1 d . . . . . 
H43A H 0.9372 0.4160 0.1828 0.037 Uiso 1 1 calc R U . . . 
H43B H 0.9238 0.3927 0.0400 0.037 Uiso 1 1 calc R U . . . 
H43C H 0.8931 0.3832 0.1779 0.037 Uiso 1 1 calc R U . . . 
C44 C 0.9035(2) 0.47694(17) 0.0146(5) 0.0260(13) Uani 1 1 d . . . . . 
H44A H 0.8807 0.4981 -0.0213 0.039 Uiso 1 1 calc R U . . . 
H44B H 0.9220 0.4649 -0.0629 0.039 Uiso 1 1 calc R U . . . 
H44C H 0.9257 0.4905 0.0807 0.039 Uiso 1 1 calc R U . . . 
C45 C 0.8400(2) 0.4245(2) -0.0224(6) 0.0329(14) Uani 1 1 d . . . . . 
H45A H 0.8247 0.3986 0.0123 0.049 Uiso 1 1 calc R U . . . 
H45B H 0.8577 0.4183 -0.1084 0.049 Uiso 1 1 calc R U . . . 
H45C H 0.8151 0.4459 -0.0413 0.049 Uiso 1 1 calc R U . . . 
C46 C 0.98304(18) 0.61364(15) 0.3165(5) 0.0159(11) Uani 1 1 d . . . . . 
C47 C 1.0011(3) 0.63881(13) 0.4293(4) 0.0209(9) Uani 1 1 d . . . . . 
C48 C 0.9939(3) 0.68276(15) 0.4246(5) 0.0246(15) Uani 1 1 d . . . . . 
H48 H 1.0048 0.6994 0.5009 0.030 Uiso 1 1 calc R U . . . 
C49 C 0.9720(3) 0.70297(17) 0.3159(6) 0.0321(15) Uani 1 1 d . . . . . 
C50 C 0.9550(2) 0.67849(16) 0.2071(6) 0.0261(12) Uani 1 1 d . . . . . 
H50 H 0.9398 0.6923 0.1310 0.031 Uiso 1 1 calc R U . . . 
C51 C 0.9592(2) 0.63450(16) 0.2035(5) 0.0193(11) Uani 1 1 d . . . . . 
C52 C 1.0301(2) 0.61996(16) 0.5528(5) 0.0209(11) Uani 1 1 d . . . . . 
C53 C 1.0429(3) 0.65348(19) 0.6640(6) 0.0335(15) Uani 1 1 d . . . . . 
H53A H 1.0632 0.6755 0.6223 0.050 Uiso 1 1 calc R U . . . 
H53B H 1.0604 0.6399 0.7407 0.050 Uiso 1 1 calc R U . . . 
H53C H 1.0131 0.6663 0.6997 0.050 Uiso 1 1 calc R U . . . 
C54 C 1.0006(3) 0.58597(14) 0.6299(4) 0.0244(10) Uani 1 1 d . . . . . 
H54A H 0.9711 0.5988 0.6676 0.037 Uiso 1 1 calc R U . . . 
H54B H 1.0199 0.5742 0.7062 0.037 Uiso 1 1 calc R U . . . 
H54C H 0.9919 0.5632 0.5649 0.037 Uiso 1 1 calc R U . . . 
C55 C 1.0778(2) 0.60181(17) 0.4985(6) 0.0253(12) Uani 1 1 d . . . . . 
H55A H 1.0710 0.5792 0.4313 0.038 Uiso 1 1 calc R U . . . 
H55B H 1.0965 0.5903 0.5765 0.038 Uiso 1 1 calc R U . . . 
H55C H 1.0963 0.6243 0.4529 0.038 Uiso 1 1 calc R U . . . 
C56 C 0.9660(3) 0.75111(19) 0.3136(8) 0.056(2) Uani 1 1 d . . . . . 
H56A H 0.9358 0.7589 0.3602 0.084 Uiso 1 1 calc R U . . . 
H56B H 0.9652 0.7610 0.2169 0.084 Uiso 1 1 calc R U . . . 
H56C H 0.9933 0.7643 0.3621 0.084 Uiso 1 1 calc R U . . . 
C57 C 0.9357(2) 0.61052(16) 0.0815(5) 0.0200(11) Uani 1 1 d . . . . . 
C58 C 0.8937(2) 0.58386(19) 0.1356(7) 0.0211(13) Uani 1 1 d . . . . . 
H58A H 0.9060 0.5621 0.1992 0.032 Uiso 1 1 calc R U . . . 
H58B H 0.8773 0.5702 0.0571 0.032 Uiso 1 1 calc R U . . . 
H58C H 0.8708 0.6022 0.1852 0.032 Uiso 1 1 calc R U . . . 
C59 C 0.9713(2) 0.58206(17) 0.0023(5) 0.0228(12) Uani 1 1 d . . . . . 
H59A H 0.9964 0.5996 -0.0409 0.034 Uiso 1 1 calc R U . . . 
H59B H 0.9539 0.5663 -0.0700 0.034 Uiso 1 1 calc R U . . . 
H59C H 0.9863 0.5620 0.0673 0.034 Uiso 1 1 calc R U . . . 
C60 C 0.9138(2) 0.64063(18) -0.0285(6) 0.0333(14) Uani 1 1 d . . . . . 
H60A H 0.8887 0.6581 0.0148 0.050 Uiso 1 1 calc R U . . . 
H60B H 0.8997 0.6239 -0.1042 0.050 Uiso 1 1 calc R U . . . 
H60C H 0.9393 0.6590 -0.0659 0.050 Uiso 1 1 calc R U . . . 
K1 K 0.25925(6) 0.25205(5) 0.62587(18) 0.0443(4) Uani 1 1 d . . . . . 
O5 O 0.1919(2) 0.2907(2) 0.4513(7) 0.0764(18) Uiso 1 1 d . . . . . 
O6 O 0.3362(2) 0.27390(18) 0.4643(6) 0.0612(16) Uani 1 1 d . . . . . 
O7 O 0.25264(18) 0.17884(16) 0.4850(6) 0.0568(15) Uani 1 1 d . . . . . 
O8 O 0.2025(2) 0.22611(18) 0.8462(6) 0.0647(16) Uani 1 1 d . . . . . 
O9 O 0.3359(2) 0.22526(19) 0.7806(7) 0.0693(17) Uiso 1 1 d . . . . . 
O10A O 0.2585(6) 0.3205(6) 0.7949(19) 0.094(5) Uiso 0.5 1 d . . P A 1 
O10B O 0.2737(4) 0.3264(3) 0.7443(12) 0.047(3) Uiso 0.5 1 d . . P A 2 
C61 C 0.1480(4) 0.3130(4) 0.4798(13) 0.101(4) Uiso 1 1 d . . . . . 
H61A H 0.1254 0.3113 0.4000 0.122 Uiso 1 1 calc R U . B 2 
H61B H 0.1544 0.3433 0.5008 0.122 Uiso 1 1 calc R U . B 2 
C62 C 0.1281(6) 0.2907(5) 0.6035(16) 0.141(5) Uiso 1 1 d . . . C 2 
H62A H 0.1188 0.2618 0.5775 0.211 Uiso 1 1 calc R U . C 2 
H62B H 0.0996 0.3060 0.6379 0.211 Uiso 1 1 calc R U . C 2 
H62C H 0.1527 0.2897 0.6768 0.211 Uiso 1 1 calc R U . C 2 
C63 C 0.2077(6) 0.3073(5) 0.3324(17) 0.156(6) Uiso 1 1 d . . . D 1 
H63A H 0.1786 0.3160 0.2793 0.187 Uiso 1 1 calc R U . D 1 
H63B H 0.2228 0.2838 0.2794 0.187 Uiso 1 1 calc R U . D 1 
C64 C 0.2386(5) 0.3400(5) 0.3270(16) 0.137(5) Uiso 1 1 d . . . D 1 
H64A H 0.2220 0.3661 0.3555 0.206 Uiso 1 1 calc R U . D 1 
H64B H 0.2507 0.3433 0.2316 0.206 Uiso 1 1 calc R U . D 1 
H64C H 0.2659 0.3347 0.3898 0.206 Uiso 1 1 calc R U . D 1 
C65 C 0.3714(3) 0.3028(2) 0.5174(9) 0.053(2) Uani 1 1 d . . . . . 
H65A H 0.3767 0.2983 0.6183 0.063 Uiso 1 1 calc R U . . . 
H65B H 0.3611 0.3326 0.5022 0.063 Uiso 1 1 calc R U . . . 
C66 C 0.4162(3) 0.2931(3) 0.4366(11) 0.069(3) Uani 1 1 d . . . . . 
H66A H 0.4340 0.2690 0.4783 0.083 Uiso 1 1 calc R U . . . 
H66B H 0.4378 0.3180 0.4320 0.083 Uiso 1 1 calc R U . . . 
C67 C 0.3969(4) 0.2818(3) 0.2947(11) 0.072(3) Uani 1 1 d . . . . . 
H67A H 0.3920 0.3075 0.2370 0.087 Uiso 1 1 calc R U . . . 
H67B H 0.4190 0.2622 0.2454 0.087 Uiso 1 1 calc R U . . . 
C68 C 0.3497(4) 0.2608(4) 0.3273(10) 0.084(3) Uani 1 1 d . . . . . 
H68A H 0.3248 0.2694 0.2590 0.100 Uiso 1 1 calc R U . . . 
H68B H 0.3533 0.2295 0.3236 0.100 Uiso 1 1 calc R U . . . 
C69 C 0.2217(3) 0.1670(3) 0.3713(12) 0.077(3) Uani 1 1 d . . . . . 
H69A H 0.2031 0.1918 0.3378 0.092 Uiso 1 1 calc R U . . . 
H69B H 0.1987 0.1446 0.4006 0.092 Uiso 1 1 calc R U . . . 
C70 C 0.2545(4) 0.1510(4) 0.2603(9) 0.083(4) Uani 1 1 d . . . . . 
H70A H 0.2375 0.1312 0.1969 0.100 Uiso 1 1 calc R U . . . 
H70B H 0.2685 0.1745 0.2053 0.100 Uiso 1 1 calc R U . . . 
C71 C 0.2918(4) 0.1290(3) 0.3417(8) 0.068(3) Uani 1 1 d . . . . . 
H71A H 0.3233 0.1297 0.2923 0.082 Uiso 1 1 calc R U . . . 
H71B H 0.2826 0.0991 0.3578 0.082 Uiso 1 1 calc R U . . . 
C72 C 0.2951(3) 0.1526(2) 0.4772(8) 0.0461(17) Uani 1 1 d . . . . . 
H72A H 0.2961 0.1324 0.5563 0.055 Uiso 1 1 calc R U . . . 
H72B H 0.3247 0.1702 0.4797 0.055 Uiso 1 1 calc R U . . . 
C73 C 0.1911(4) 0.2491(3) 0.9667(12) 0.095(4) Uani 1 1 d . . . . . 
H73A H 0.1866 0.2795 0.9434 0.114 Uiso 1 1 calc R U . . . 
H73B H 0.2178 0.2468 1.0351 0.114 Uiso 1 1 calc R U . . . 
C74 C 0.1476(4) 0.2322(3) 1.0246(13) 0.087(3) Uani 1 1 d . . . . . 
H74A H 0.1189 0.2476 0.9895 0.104 Uiso 1 1 calc R U . . . 
H74B H 0.1481 0.2337 1.1275 0.104 Uiso 1 1 calc R U . . . 
C75 C 0.1479(3) 0.1866(3) 0.9745(12) 0.075(3) Uani 1 1 d . . . . . 
H75A H 0.1651 0.1679 1.0408 0.090 Uiso 1 1 calc R U . . . 
H75B H 0.1146 0.1758 0.9608 0.090 Uiso 1 1 calc R U . . . 
C76 C 0.1739(5) 0.1897(3) 0.8414(12) 0.102(4) Uani 1 1 d . . . . . 
H76A H 0.1944 0.1644 0.8273 0.122 Uiso 1 1 calc R U . . . 
H76B H 0.1507 0.1916 0.7632 0.122 Uiso 1 1 calc R U . . . 
C77 C 0.3832(3) 0.2117(3) 0.7462(9) 0.064(2) Uiso 1 1 d . . . . . 
H77A H 0.3973 0.2307 0.6752 0.077 Uiso 1 1 calc R U . . . 
H77B H 0.3822 0.1826 0.7076 0.077 Uiso 1 1 calc R U . . . 
C78 C 0.4121(4) 0.2124(3) 0.8709(11) 0.084(3) Uiso 1 1 d . . . . . 
H78A H 0.4269 0.2406 0.8873 0.101 Uiso 0.5 1 calc R U P E 1 
H78B H 0.4376 0.1903 0.8701 0.101 Uiso 0.5 1 calc R U P E 1 
H78C H 0.4325 0.1866 0.8724 0.101 Uiso 0.5 1 calc R U P F 2 
H78D H 0.4340 0.2372 0.8662 0.101 Uiso 0.5 1 calc R U P F 2 
C79A C 0.3665(6) 0.2012(5) 0.9900(16) 0.047(4) Uiso 0.5 1 d . . P A 1 
H79A H 0.3728 0.1746 1.0416 0.057 Uiso 0.5 1 calc R U P A 1 
H79B H 0.3614 0.2248 1.0565 0.057 Uiso 0.5 1 calc R U P A 1 
C79B C 0.3909(7) 0.2141(6) 0.973(2) 0.065(5) Uiso 0.5 1 d . . P A 2 
H79C H 0.4043 0.2367 1.0335 0.078 Uiso 0.5 1 calc R U P A 2 
H79D H 0.3934 0.1867 1.0234 0.078 Uiso 0.5 1 calc R U P A 2 
C80A C 0.3234(7) 0.1966(6) 0.8860(19) 0.065(5) Uiso 0.5 1 d . . P A 1 
H80A H 0.3211 0.1673 0.8495 0.078 Uiso 0.5 1 calc R U P A 1 
H80B H 0.2924 0.2044 0.9303 0.078 Uiso 0.5 1 calc R U P A 1 
C80B C 0.3366(9) 0.2239(8) 0.938(2) 0.093(7) Uiso 0.5 1 d . . P A 2 
H80C H 0.3150 0.2013 0.9734 0.112 Uiso 0.5 1 calc R U P A 2 
H80D H 0.3264 0.2514 0.9778 0.112 Uiso 0.5 1 calc R U P A 2 
C81 C 0.2452(4) 0.3622(4) 0.7291(14) 0.090(4) Uiso 1 1 d . . . . . 
H81A H 0.2099 0.3673 0.7333 0.108 Uiso 0.5 1 calc R U P A 1 
H81B H 0.2561 0.3637 0.6311 0.108 Uiso 0.5 1 calc R U P A 1 
H81C H 0.2125 0.3537 0.6979 0.108 Uiso 0.5 1 calc R U P A 2 
H81D H 0.2594 0.3809 0.6572 0.108 Uiso 0.5 1 calc R U P A 2 
C82A C 0.2741(6) 0.3945(4) 0.8250(14) 0.041(3) Uiso 0.5 1 d . . P A 1 
H82A H 0.2541 0.4193 0.8510 0.049 Uiso 0.5 1 calc R U P A 1 
H82B H 0.3043 0.4043 0.7800 0.049 Uiso 0.5 1 calc R U P A 1 
C82B C 0.2417(12) 0.3850(10) 0.860(3) 0.143(11) Uiso 0.5 1 d . . P A 2 
H82C H 0.2166 0.3730 0.9220 0.172 Uiso 0.5 1 calc R U P A 2 
H82D H 0.2360 0.4157 0.8462 0.172 Uiso 0.5 1 calc R U P A 2 
C83A C 0.2848(5) 0.3644(4) 0.9560(15) 0.033(3) Uiso 0.5 1 d . . P A 1 
H83A H 0.3112 0.3764 1.0133 0.039 Uiso 0.5 1 calc R U P A 1 
H83B H 0.2555 0.3617 1.0148 0.039 Uiso 0.5 1 calc R U P A 1 
C83B C 0.2915(10) 0.3760(9) 0.911(3) 0.102(9) Uiso 0.5 1 d . . P A 2 
H83C H 0.3123 0.4012 0.8990 0.122 Uiso 0.5 1 calc R U P A 2 
H83D H 0.2907 0.3684 1.0110 0.122 Uiso 0.5 1 calc R U P A 2 
C84A C 0.2977(6) 0.3264(5) 0.9050(19) 0.060(4) Uiso 0.5 1 d . . P A 1 
H84A H 0.2963 0.3040 0.9771 0.072 Uiso 0.5 1 calc R U P A 1 
H84B H 0.3304 0.3271 0.8633 0.072 Uiso 0.5 1 calc R U P A 1 
C84B C 0.3095(9) 0.3416(8) 0.831(2) 0.090(7) Uiso 0.5 1 d . . P A 2 
H84C H 0.3375 0.3512 0.7755 0.109 Uiso 0.5 1 calc R U P A 2 
H84D H 0.3205 0.3187 0.8944 0.109 Uiso 0.5 1 calc R U P A 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 O2 2.239(3) . ? 
Th1 O2 2.239(3) 2_665 ? 
Th1 O1 2.260(3) 2_665 ? 
Th1 O1 2.260(3) . ? 
O1 C1 1.349(6) . ? 
O2 C16 1.355(6) . ? 
C1 C2 1.428(7) . ? 
C1 C6 1.437(7) . ? 
C2 C3 1.401(7) . ? 
C2 C7 1.549(7) . ? 
C3 C4 1.376(8) . ? 
C4 C5 1.397(8) . ? 
C4 C11 1.506(8) . ? 
C5 C6 1.391(6) . ? 
C6 C12 1.529(7) . ? 
C7 C10 1.532(7) . ? 
C7 C8 1.539(7) . ? 
C7 C9 1.540(8) . ? 
C12 C13 1.522(8) . ? 
C12 C15 1.538(8) . ? 
C12 C14 1.552(7) . ? 
C16 C21 1.425(7) . ? 
C16 C17 1.431(7) . ? 
C17 C18 1.390(8) . ? 
C17 C22 1.553(8) . ? 
C18 C19 1.382(8) . ? 
C19 C20 1.375(8) . ? 
C19 C26 1.505(8) . ? 
C20 C21 1.409(7) . ? 
C21 C27 1.536(8) . ? 
C22 C24 1.523(7) . ? 
C22 C23 1.534(7) . ? 
C22 C25 1.541(8) . ? 
C27 C29 1.533(8) . ? 
C27 C28 1.533(7) . ? 
C27 C30 1.537(7) . ? 
Th2 O3 2.235(3) 2_765 ? 
Th2 O3 2.235(3) . ? 
Th2 O4 2.257(3) . ? 
Th2 O4 2.258(3) 2_765 ? 
O3 C31 1.371(6) . ? 
O4 C46 1.356(6) . ? 
C31 C32 1.415(7) . ? 
C31 C36 1.422(7) . ? 
C32 C33 1.392(7) . ? 
C32 C37 1.553(7) . ? 
C33 C34 1.378(8) . ? 
C34 C35 1.369(8) . ? 
C34 C41 1.521(8) . ? 
C35 C36 1.391(7) . ? 
C36 C42 1.551(8) . ? 
C37 C38 1.533(8) . ? 
C37 C40 1.540(7) . ? 
C37 C39 1.543(7) . ? 
C42 C44 1.528(7) . ? 
C42 C45 1.546(7) . ? 
C42 C43 1.551(8) . ? 
C46 C51 1.431(7) . ? 
C46 C47 1.432(7) . ? 
C47 C48 1.401(6) . ? 
C47 C52 1.551(8) . ? 
C48 C49 1.364(8) . ? 
C49 C50 1.381(8) . ? 
C49 C56 1.527(8) . ? 
C50 C51 1.392(7) . ? 
C51 C57 1.538(7) . ? 
C52 C55 1.528(8) . ? 
C52 C54 1.537(8) . ? 
C52 C53 1.543(7) . ? 
C57 C58 1.525(8) . ? 
C57 C59 1.533(8) . ? 
C57 C60 1.544(7) . ? 
K1 O10B 2.636(11) . ? 
K1 O7 2.681(5) . ? 
K1 O10A 2.701(18) . ? 
K1 O6 2.722(5) . ? 
K1 O9 2.723(7) . ? 
K1 O8 2.758(6) . ? 
K1 O5 2.785(7) . ? 
K1 C80A 3.528(18) . ? 
O5 C63 1.330(16) . ? 
O5 C61 1.431(12) . ? 
O6 C65 1.429(9) . ? 
O6 C68 1.429(10) . ? 
O7 C69 1.437(10) . ? 
O7 C72 1.439(8) . ? 
O8 C76 1.394(11) . ? 
O8 C73 1.402(10) . ? 
O9 C80A 1.400(18) . ? 
O9 C77 1.414(10) . ? 
O9 C80B 1.51(2) . ? 
O10A C81 1.50(2) . ? 
O10A C84A 1.52(2) . ? 
O10B C81 1.382(16) . ? 
O10B C84B 1.38(2) . ? 
C61 C62 1.486(16) . ? 
C63 C64 1.343(18) . ? 
C65 C66 1.493(11) . ? 
C66 C67 1.506(13) . ? 
C67 C68 1.496(12) . ? 
C69 C70 1.489(13) . ? 
C70 C71 1.468(12) . ? 
C71 C72 1.501(10) . ? 
C73 C74 1.428(13) . ? 
C74 C75 1.516(13) . ? 
C75 C76 1.471(14) . ? 
C77 C78 1.440(13) . ? 
C78 C79B 1.15(2) . ? 
C78 C79A 1.738(19) . ? 
C79A C80A 1.56(2) . ? 
C79B C80B 1.57(3) . ? 
C81 C82B 1.45(3) . ? 
C81 C82A 1.588(19) . ? 
C82A C83A 1.602(19) . ? 
C82B C83B 1.49(4) . ? 
C83A C84A 1.34(2) . ? 
C83B C84B 1.42(3) . ? 
  
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 
O2 Th1 O2 178.49(16) . 2_665 ? 
O2 Th1 O1 90.52(15) . 2_665 ? 
O2 Th1 O1 89.50(15) 2_665 2_665 ? 
O2 Th1 O1 89.50(15) . . ? 
O2 Th1 O1 90.51(15) 2_665 . ? 
O1 Th1 O1 178.94(15) 2_665 . ? 
C1 O1 Th1 178.6(4) . . ? 
C16 O2 Th1 176.1(3) . . ? 
O1 C1 C2 120.3(4) . . ? 
O1 C1 C6 120.2(4) . . ? 
C2 C1 C6 119.5(4) . . ? 
C3 C2 C1 117.9(5) . . ? 
C3 C2 C7 118.3(5) . . ? 
C1 C2 C7 123.8(4) . . ? 
C4 C3 C2 124.1(5) . . ? 
C3 C4 C5 116.9(5) . . ? 
C3 C4 C11 122.2(5) . . ? 
C5 C4 C11 120.9(5) . . ? 
C6 C5 C4 123.7(5) . . ? 
C5 C6 C1 118.0(5) . . ? 
C5 C6 C12 118.8(4) . . ? 
C1 C6 C12 123.2(4) . . ? 
C10 C7 C8 105.5(4) . . ? 
C10 C7 C9 110.9(5) . . ? 
C8 C7 C9 106.2(5) . . ? 
C10 C7 C2 112.1(4) . . ? 
C8 C7 C2 112.7(4) . . ? 
C9 C7 C2 109.1(5) . . ? 
C13 C12 C6 113.4(5) . . ? 
C13 C12 C15 110.7(5) . . ? 
C6 C12 C15 108.6(4) . . ? 
C13 C12 C14 105.3(4) . . ? 
C6 C12 C14 112.7(4) . . ? 
C15 C12 C14 106.1(5) . . ? 
O2 C16 C21 120.6(4) . . ? 
O2 C16 C17 119.9(5) . . ? 
C21 C16 C17 119.5(5) . . ? 
C18 C17 C16 118.7(5) . . ? 
C18 C17 C22 117.0(5) . . ? 
C16 C17 C22 124.2(5) . . ? 
C19 C18 C17 123.0(5) . . ? 
C20 C19 C18 117.6(5) . . ? 
C20 C19 C26 121.8(6) . . ? 
C18 C19 C26 120.6(6) . . ? 
C19 C20 C21 123.9(5) . . ? 
C20 C21 C16 117.2(5) . . ? 
C20 C21 C27 118.9(4) . . ? 
C16 C21 C27 123.8(4) . . ? 
C24 C22 C23 105.3(5) . . ? 
C24 C22 C25 110.6(5) . . ? 
C23 C22 C25 106.6(5) . . ? 
C24 C22 C17 113.2(4) . . ? 
C23 C22 C17 112.4(5) . . ? 
C25 C22 C17 108.5(5) . . ? 
C29 C27 C28 110.2(5) . . ? 
C29 C27 C21 112.3(5) . . ? 
C28 C27 C21 109.3(5) . . ? 
C29 C27 C30 105.5(4) . . ? 
C28 C27 C30 106.9(5) . . ? 
C21 C27 C30 112.5(5) . . ? 
O3 Th2 O3 178.13(16) 2_765 . ? 
O3 Th2 O4 90.26(12) 2_765 . ? 
O3 Th2 O4 89.75(12) . . ? 
O3 Th2 O4 89.75(12) 2_765 2_765 ? 
O3 Th2 O4 90.26(12) . 2_765 ? 
O4 Th2 O4 179.58(16) . 2_765 ? 
C31 O3 Th2 174.2(3) . . ? 
C46 O4 Th2 178.5(3) . . ? 
O3 C31 C32 120.5(4) . . ? 
O3 C31 C36 119.9(4) . . ? 
C32 C31 C36 119.5(5) . . ? 
C33 C32 C31 118.1(5) . . ? 
C33 C32 C37 118.5(4) . . ? 
C31 C32 C37 123.3(5) . . ? 
C34 C33 C32 123.1(5) . . ? 
C35 C34 C33 117.7(5) . . ? 
C35 C34 C41 121.1(6) . . ? 
C33 C34 C41 121.1(5) . . ? 
C34 C35 C36 123.2(5) . . ? 
C35 C36 C31 118.2(5) . . ? 
C35 C36 C42 117.5(5) . . ? 
C31 C36 C42 124.3(5) . . ? 
C38 C37 C40 111.3(5) . . ? 
C38 C37 C39 105.9(4) . . ? 
C40 C37 C39 106.5(5) . . ? 
C38 C37 C32 110.8(5) . . ? 
C40 C37 C32 109.8(4) . . ? 
C39 C37 C32 112.4(5) . . ? 
C44 C42 C45 104.9(4) . . ? 
C44 C42 C43 109.5(5) . . ? 
C45 C42 C43 107.3(5) . . ? 
C44 C42 C36 113.5(4) . . ? 
C45 C42 C36 112.4(5) . . ? 
C43 C42 C36 109.0(4) . . ? 
O4 C46 C51 120.9(4) . . ? 
O4 C46 C47 120.4(4) . . ? 
C51 C46 C47 118.7(5) . . ? 
C48 C47 C46 118.3(5) . . ? 
C48 C47 C52 118.5(5) . . ? 
C46 C47 C52 123.1(4) . . ? 
C49 C48 C47 123.4(5) . . ? 
C48 C49 C50 117.9(5) . . ? 
C48 C49 C56 121.5(5) . . ? 
C50 C49 C56 120.5(5) . . ? 
C49 C50 C51 123.2(5) . . ? 
C50 C51 C46 118.5(5) . . ? 
C50 C51 C57 118.3(5) . . ? 
C46 C51 C57 123.2(4) . . ? 
C55 C52 C54 111.2(5) . . ? 
C55 C52 C53 107.2(5) . . ? 
C54 C52 C53 105.4(4) . . ? 
C55 C52 C47 109.2(5) . . ? 
C54 C52 C47 111.1(5) . . ? 
C53 C52 C47 112.7(4) . . ? 
C58 C57 C59 109.6(5) . . ? 
C58 C57 C51 109.4(4) . . ? 
C59 C57 C51 113.3(5) . . ? 
C58 C57 C60 105.8(5) . . ? 
C59 C57 C60 105.8(5) . . ? 
C51 C57 C60 112.6(4) . . ? 
O10B K1 O7 173.4(3) . . ? 
O7 K1 O10A 172.2(4) . . ? 
O10B K1 O6 84.4(3) . . ? 
O7 K1 O6 89.05(18) . . ? 
O10A K1 O6 98.4(4) . . ? 
O10B K1 O9 85.6(3) . . ? 
O7 K1 O9 93.52(18) . . ? 
O10A K1 O9 85.7(4) . . ? 
O6 K1 O9 77.36(19) . . ? 
O10B K1 O8 91.1(3) . . ? 
O7 K1 O8 95.34(18) . . ? 
O10A K1 O8 76.8(4) . . ? 
O6 K1 O8 163.13(19) . . ? 
O9 K1 O8 86.11(19) . . ? 
O10B K1 O5 88.4(3) . . ? 
O7 K1 O5 91.56(18) . . ? 
O10A K1 O5 90.4(4) . . ? 
O6 K1 O5 93.95(19) . . ? 
O9 K1 O5 169.8(2) . . ? 
O8 K1 O5 102.2(2) . . ? 
O7 K1 C80A 88.0(3) . . ? 
O10A K1 C80A 88.5(5) . . ? 
O6 K1 C80A 97.8(3) . . ? 
O9 K1 C80A 21.3(3) . . ? 
O8 K1 C80A 66.2(3) . . ? 
O5 K1 C80A 168.2(3) . . ? 
C63 O5 C61 104.4(10) . . ? 
C63 O5 K1 118.0(9) . . ? 
C61 O5 K1 131.9(7) . . ? 
C65 O6 C68 109.6(6) . . ? 
C65 O6 K1 119.4(4) . . ? 
C68 O6 K1 131.0(5) . . ? 
C69 O7 C72 107.3(6) . . ? 
C69 O7 K1 130.4(5) . . ? 
C72 O7 K1 117.8(4) . . ? 
C76 O8 C73 109.0(8) . . ? 
C76 O8 K1 122.8(6) . . ? 
C73 O8 K1 127.5(5) . . ? 
C80A O9 C77 101.6(9) . . ? 
C77 O9 C80B 102.4(11) . . ? 
C80A O9 K1 113.7(8) . . ? 
C77 O9 K1 133.3(5) . . ? 
C80B O9 K1 124.3(10) . . ? 
C81 O10A C84A 111.1(14) . . ? 
C81 O10A K1 116.6(11) . . ? 
C84A O10A K1 120.6(11) . . ? 
C81 O10B C84B 100.9(13) . . ? 
C81 O10B K1 126.4(9) . . ? 
C84B O10B K1 132.7(12) . . ? 
O5 C61 C62 103.5(10) . . ? 
O5 C63 C64 123.0(15) . . ? 
O6 C65 C66 104.3(7) . . ? 
C65 C66 C67 103.0(7) . . ? 
C68 C67 C66 102.9(8) . . ? 
O6 C68 C67 107.1(8) . . ? 
O7 C69 C70 105.6(7) . . ? 
C71 C70 C69 102.0(7) . . ? 
C70 C71 C72 105.7(7) . . ? 
O7 C72 C71 106.3(6) . . ? 
O8 C73 C74 108.5(9) . . ? 
C73 C74 C75 103.1(8) . . ? 
C76 C75 C74 102.3(8) . . ? 
O8 C76 C75 107.7(8) . . ? 
O9 C77 C78 108.3(8) . . ? 
C79B C78 C77 115.5(14) . . ? 
C77 C78 C79A 98.1(9) . . ? 
C80A C79A C78 98.7(11) . . ? 
C78 C79B C80B 108.2(17) . . ? 
O9 C80A C79A 102.3(13) . . ? 
O9 C80A K1 45.0(6) . . ? 
C79A C80A K1 142.2(11) . . ? 
O9 C80B C79B 103.5(16) . . ? 
O10B C81 C82B 110.5(17) . . ? 
O10A C81 C82A 101.2(12) . . ? 
C81 C82A C83A 99.7(10) . . ? 
C81 C82B C83B 97(2) . . ? 
C84A C83A C82A 106.9(13) . . ? 
C84B C83B C82B 107(2) . . ? 
C83A C84A O10A 100.0(14) . . ? 
O10B C84B C83B 110(2) . . ? 
  
_refine_diff_density_max    1.965 
_refine_diff_density_min   -1.613 
_refine_diff_density_rms    0.091 
  
  
  
