#------------------------------------------------------------------------------
#$Date: 2020-05-05 15:42:04 +0300 (Tue, 05 May 2020) $
#$Revision: 251554 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/61/7126165.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_7126165
loop_
_publ_author_name
'Taylor, Jordan W.'
'Harman, W. Hill'
_publ_section_title
;
 C[double bond, length as m-dash]O scission and reductive coupling of
 organic carbonyls by a redox-active diboraanthracene.
;
_journal_issue                   32
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              4480
_journal_page_last               4483
_journal_paper_doi               10.1039/d0cc01142h
_journal_volume                  56
_journal_year                    2020
_chemical_formula_sum            'C79.12 H112.34 Au B2 K O11.15 P2'
_chemical_formula_weight         1561.53
_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-2013
_audit_update_record
;
2019-11-14 deposited with the CCDC.	2020-03-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.0286(16)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   14.6392(19)
_cell_length_b                   45.535(6)
_cell_length_c                   23.842(3)
_cell_measurement_reflns_used    9264
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.76
_cell_measurement_theta_min      2.28
_cell_volume                     15805(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0852
_diffrn_reflns_av_unetI/netI     0.0530
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       54
_diffrn_reflns_limit_k_min       -54
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            211642
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.350
_diffrn_reflns_theta_min         1.593
_exptl_absorpt_coefficient_mu    2.011
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.312
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'plate frag'
_exptl_crystal_F_000             6514
_exptl_crystal_size_max          0.469
_exptl_crystal_size_mid          0.392
_exptl_crystal_size_min          0.046
_exptl_transmission_factor_max   0.942
_exptl_transmission_factor_min   0.592
_refine_diff_density_max         3.450
_refine_diff_density_min         -2.397
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2252
_refine_ls_number_reflns         28913
_refine_ls_number_restraints     1966
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0837
_refine_ls_R_factor_gt           0.0609
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0488P)²+91.6705P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1362
_refine_ls_wR_factor_ref         0.1472
_reflns_Friedel_coverage         0.000
_reflns_number_gt                22232
_reflns_number_total             28913
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc01142h2.cif
_cod_data_source_block           hh256JT127_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

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

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7126163--7126166.cif.
;
_cod_original_cell_volume        15805(3)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7126165
_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   0.452
_shelx_estimated_absorpt_t_max   0.913
_shelxl_version_number           2013-4
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
Au1A Au 0.84985(2) 0.51666(2) 0.28921(2) 0.02945(7) Uani 1 1 d . . . . .
B1A B 0.6495(5) 0.50604(14) 0.3258(3) 0.0254(14) Uani 1 1 d . . . . .
C1A C 0.6639(3) 0.53688(12) 0.2939(2) 0.0237(12) Uani 1 1 d . . . . .
C2A C 0.6472(4) 0.56394(13) 0.3200(3) 0.0322(14) Uani 1 1 d . . . . .
H2A H 0.6329 0.5640 0.3579 0.039 Uiso 1 1 calc R U . . .
C3A C 0.6512(5) 0.59060(13) 0.2916(3) 0.0371(15) Uani 1 1 d . . . . .
H3A H 0.6405 0.6085 0.3104 0.045 Uiso 1 1 calc R U . . .
C4A C 0.6707(5) 0.59104(13) 0.2363(3) 0.0380(15) Uani 1 1 d . . . . .
H4A H 0.6739 0.6091 0.2168 0.046 Uiso 1 1 calc R U . . .
C5A C 0.6855(4) 0.56469(13) 0.2095(2) 0.0336(14) Uani 1 1 d . . . . .
H5A H 0.6998 0.5651 0.1716 0.040 Uiso 1 1 calc R U . . .
C6A C 0.6801(4) 0.53720(12) 0.2364(2) 0.0270(13) Uani 1 1 d . . . . .
B2A B 0.6727(5) 0.50644(14) 0.2007(3) 0.0276(14) Uani 1 1 d . . . . .
C7A C 0.7099(4) 0.47835(12) 0.2396(2) 0.0256(12) Uani 1 1 d . . . . .
C8A C 0.7397(4) 0.45243(12) 0.2153(3) 0.0294(13) Uani 1 1 d . . . . .
H8A H 0.7423 0.4518 0.1757 0.035 Uiso 1 1 calc R U . . .
C9A C 0.7656(4) 0.42778(12) 0.2470(3) 0.0338(14) Uani 1 1 d . . . . .
H9A H 0.7848 0.4105 0.2292 0.041 Uiso 1 1 calc R U . . .
C10A C 0.7632(4) 0.42850(12) 0.3049(3) 0.0331(14) Uani 1 1 d . . . . .
H10A H 0.7827 0.4119 0.3272 0.040 Uiso 1 1 calc R U . . .
C11A C 0.7324(4) 0.45343(12) 0.3301(3) 0.0316(14) Uani 1 1 d . . . . .
H11A H 0.7304 0.4536 0.3698 0.038 Uiso 1 1 calc R U . . .
C12A C 0.7037(4) 0.47864(11) 0.2986(2) 0.0231(12) Uani 1 1 d . . . . .
C13A C 0.6749(4) 0.50712(11) 0.3947(2) 0.0230(12) Uani 1 1 d . . . . .
C14A C 0.7636(4) 0.51300(12) 0.4230(2) 0.0257(12) Uani 1 1 d . . . . .
C15A C 0.7806(4) 0.50996(13) 0.4814(2) 0.0296(13) Uani 1 1 d . . . . .
H15A H 0.8406 0.5138 0.4992 0.035 Uiso 1 1 calc R U . . .
C16A C 0.7123(4) 0.50147(13) 0.5140(2) 0.0298(13) Uani 1 1 d . . . . .
H16A H 0.7251 0.4993 0.5537 0.036 Uiso 1 1 calc R U . . .
C17A C 0.6250(4) 0.49625(13) 0.4876(3) 0.0304(13) Uani 1 1 d . . . . .
H17A H 0.5769 0.4906 0.5092 0.036 Uiso 1 1 calc R U . . .
C18A C 0.6084(4) 0.49926(12) 0.4299(2) 0.0266(12) Uani 1 1 d . . . . .
H18A H 0.5478 0.4958 0.4129 0.032 Uiso 1 1 calc R U . . .
P1A P 0.85653(11) 0.52612(3) 0.38442(6) 0.0269(3) Uani 1 1 d . . . . .
C19A C 0.8576(5) 0.56609(14) 0.3997(3) 0.0370(15) Uani 1 1 d . . . . .
H19A H 0.7915 0.5720 0.3977 0.044 Uiso 1 1 calc R U . . .
C20A C 0.8999(5) 0.57490(15) 0.4591(3) 0.0459(17) Uani 1 1 d . . . . .
H20A H 0.8903 0.5959 0.4648 0.069 Uiso 1 1 calc R U . . .
H20B H 0.9659 0.5707 0.4629 0.069 Uiso 1 1 calc R U . . .
H20C H 0.8705 0.5637 0.4873 0.069 Uiso 1 1 calc R U . . .
C21A C 0.8984(6) 0.58430(15) 0.3543(3) 0.0510(19) Uani 1 1 d . . . . .
H21A H 0.9628 0.5788 0.3529 0.077 Uiso 1 1 calc R U . . .
H21B H 0.8947 0.6052 0.3635 0.077 Uiso 1 1 calc R U . . .
H21C H 0.8638 0.5805 0.3176 0.077 Uiso 1 1 calc R U . . .
C22A C 0.9617(4) 0.51023(14) 0.4212(3) 0.0353(14) Uani 1 1 d . . . . .
H22A H 0.9653 0.5160 0.4619 0.042 Uiso 1 1 calc R U . . .
C23A C 0.9564(5) 0.47668(14) 0.4173(3) 0.0395(15) Uani 1 1 d . . . . .
H23A H 1.0144 0.4682 0.4340 0.059 Uiso 1 1 calc R U . . .
H23B H 0.9452 0.4708 0.3777 0.059 Uiso 1 1 calc R U . . .
H23C H 0.9060 0.4696 0.4378 0.059 Uiso 1 1 calc R U . . .
C24A C 1.0475(5) 0.52224(17) 0.3966(3) 0.0463(17) Uani 1 1 d . . . . .
H24A H 1.0475 0.5156 0.3575 0.069 Uiso 1 1 calc R U . . .
H24B H 1.1029 0.5150 0.4191 0.069 Uiso 1 1 calc R U . . .
H24C H 1.0467 0.5438 0.3975 0.069 Uiso 1 1 calc R U . . .
C25A C 0.7240(4) 0.50983(12) 0.1430(2) 0.0302(13) Uani 1 1 d . . . . .
C26A C 0.8192(4) 0.51344(14) 0.1399(3) 0.0344(14) Uani 1 1 d . . . . .
C27A C 0.8536(5) 0.51891(18) 0.0885(3) 0.0481(18) Uani 1 1 d . . . . .
H27A H 0.9179 0.5216 0.0879 0.058 Uiso 1 1 calc R U . . .
C28A C 0.7973(5) 0.52058(17) 0.0385(3) 0.0472(18) Uani 1 1 d . . . . .
H28A H 0.8220 0.5245 0.0040 0.057 Uiso 1 1 calc R U . . .
C29A C 0.7041(5) 0.51639(14) 0.0397(3) 0.0387(15) Uani 1 1 d . . . . .
H29A H 0.6638 0.5169 0.0057 0.046 Uiso 1 1 calc R U . . .
C30A C 0.6699(4) 0.51141(13) 0.0908(2) 0.0330(14) Uani 1 1 d . . . . .
H30A H 0.6055 0.5089 0.0906 0.040 Uiso 1 1 calc R U . . .
P2A P 0.90256(11) 0.51045(4) 0.20234(7) 0.0351(4) Uani 1 1 d . . . . .
C31A C 0.9911(5) 0.53836(15) 0.1914(3) 0.0401(16) Uani 1 1 d . . . . .
H31A H 1.0175 0.5337 0.1555 0.048 Uiso 1 1 calc R U . . .
C32A C 0.9469(5) 0.56841(16) 0.1855(3) 0.0499(18) Uani 1 1 d . . . . .
H32A H 0.9942 0.5833 0.1814 0.075 Uiso 1 1 calc R U . . .
H32B H 0.9161 0.5727 0.2191 0.075 Uiso 1 1 calc R U . . .
H32C H 0.9018 0.5687 0.1520 0.075 Uiso 1 1 calc R U . . .
C33A C 1.0695(4) 0.53785(16) 0.2396(3) 0.0425(16) Uani 1 1 d . . . . .
H33A H 1.0456 0.5435 0.2750 0.064 Uiso 1 1 calc R U . . .
H33B H 1.1174 0.5517 0.2313 0.064 Uiso 1 1 calc R U . . .
H33C H 1.0954 0.5180 0.2434 0.064 Uiso 1 1 calc R U . . .
C34A C 0.9557(4) 0.47367(15) 0.1943(3) 0.0403(16) Uani 1 1 d . . . . .
H34A H 0.9054 0.4609 0.1762 0.048 Uiso 1 1 calc R U . . .
C35A C 0.9870(5) 0.45940(16) 0.2511(3) 0.0468(17) Uani 1 1 d . . . . .
H35A H 1.0326 0.4720 0.2723 0.070 Uiso 1 1 calc R U . . .
H35B H 1.0143 0.4402 0.2449 0.070 Uiso 1 1 calc R U . . .
H35C H 0.9340 0.4569 0.2726 0.070 Uiso 1 1 calc R U . . .
C36A C 1.0311(5) 0.47285(19) 0.1552(3) 0.056(2) Uani 1 1 d . . . . .
H36A H 1.0446 0.4524 0.1462 0.084 Uiso 1 1 calc R U . . .
H36B H 1.0866 0.4821 0.1738 0.084 Uiso 1 1 calc R U . . .
H36C H 1.0109 0.4835 0.1203 0.084 Uiso 1 1 calc R U . . .
O1A O 0.5480(3) 0.49909(9) 0.31794(16) 0.0294(9) Uani 1 1 d . . . . .
O2A O 0.5719(3) 0.50070(8) 0.18183(16) 0.0277(9) Uani 1 1 d . . . . .
C37A C 0.4980(4) 0.48828(14) 0.2690(2) 0.0312(13) Uani 1 1 d . . . . .
H37A H 0.5222 0.4683 0.2611 0.037 Uiso 1 1 calc R U . . .
C38A C 0.5000(4) 0.50759(13) 0.2143(2) 0.0290(13) Uani 1 1 d . . . . .
H38A H 0.5056 0.5287 0.2258 0.035 Uiso 1 1 calc R U . . .
C39A C 0.4010(4) 0.48478(14) 0.2858(2) 0.0329(14) Uani 1 1 d . . . . .
C40A C 0.3619(5) 0.50683(15) 0.3149(3) 0.0379(15) Uani 1 1 d . . . . .
H40A H 0.3958 0.5243 0.3237 0.046 Uiso 1 1 calc R U . . .
C41A C 0.2746(4) 0.50415(17) 0.3316(3) 0.0417(16) Uani 1 1 d . . . . .
H41A H 0.2484 0.5199 0.3506 0.050 Uiso 1 1 calc R U . . .
C42A C 0.2255(5) 0.47845(18) 0.3204(3) 0.0465(18) Uani 1 1 d . . . . .
H42A H 0.1661 0.4763 0.3324 0.056 Uiso 1 1 calc R U . . .
C43A C 0.2636(5) 0.45597(17) 0.2915(3) 0.0520(19) Uani 1 1 d . . . . .
H43A H 0.2303 0.4382 0.2840 0.062 Uiso 1 1 calc R U . . .
C44A C 0.3506(5) 0.45917(15) 0.2732(3) 0.0398(16) Uani 1 1 d . . . . .
H44A H 0.3755 0.4439 0.2523 0.048 Uiso 1 1 calc R U . . .
C45A C 0.4108(4) 0.50354(15) 0.1764(3) 0.0345(14) Uani 1 1 d . . . . .
C46A C 0.3389(5) 0.52278(18) 0.1777(3) 0.0476(18) Uani 1 1 d . . . . .
H46A H 0.3463 0.5397 0.2011 0.057 Uiso 1 1 calc R U . . .
C47A C 0.2559(6) 0.5180(2) 0.1454(3) 0.067(3) Uani 1 1 d . . . . .
H47A H 0.2071 0.5317 0.1462 0.081 Uiso 1 1 calc R U . . .
C48A C 0.2446(6) 0.4933(3) 0.1122(3) 0.077(3) Uani 1 1 d . . . . .
H48A H 0.1874 0.4897 0.0907 0.092 Uiso 1 1 calc R U . . .
C49A C 0.3144(6) 0.4741(2) 0.1100(3) 0.063(2) Uani 1 1 d . . . . .
H49A H 0.3062 0.4571 0.0867 0.076 Uiso 1 1 calc R U . . .
C50A C 0.3986(5) 0.47909(16) 0.1418(3) 0.0453(17) Uani 1 1 d . . . . .
H50A H 0.4478 0.4657 0.1398 0.054 Uiso 1 1 calc R U . . .
Au1B Au 0.88376(2) 0.28479(2) 0.72466(2) 0.05926(11) Uani 1 1 d . . . . .
B1B B 0.7091(6) 0.24014(16) 0.7166(4) 0.0419(19) Uani 1 1 d . . . . .
C1B C 0.7168(5) 0.26028(14) 0.6606(3) 0.0413(16) Uani 1 1 d . . . . .
C2B C 0.7286(6) 0.24820(15) 0.6075(3) 0.053(2) Uani 1 1 d . . . . .
H2B H 0.7320 0.2274 0.6044 0.064 Uiso 1 1 calc R U . . .
C3B C 0.7353(7) 0.26466(18) 0.5601(4) 0.069(3) Uani 1 1 d . . . . .
H3B H 0.7441 0.2556 0.5252 0.083 Uiso 1 1 calc R U . . .
C4B C 0.7288(7) 0.29551(18) 0.5648(4) 0.075(3) Uani 1 1 d . . . . .
H4B H 0.7339 0.3077 0.5329 0.090 Uiso 1 1 calc R U . . .
C5B C 0.7152(6) 0.30757(16) 0.6156(4) 0.058(2) Uani 1 1 d . . . . .
H5B H 0.7113 0.3284 0.6178 0.069 Uiso 1 1 calc R U . . .
C6B C 0.7067(5) 0.29153(13) 0.6642(3) 0.0409(16) Uani 1 1 d . . . . .
B2B B 0.6765(6) 0.30553(15) 0.7225(4) 0.0434(19) Uani 1 1 d . . . . .
C7B C 0.7254(5) 0.28879(14) 0.7779(3) 0.0430(17) Uani 1 1 d . . . . .
C8B C 0.7360(6) 0.30145(17) 0.8321(4) 0.062(2) Uani 1 1 d . . . . .
H8B H 0.7206 0.3216 0.8357 0.074 Uiso 1 1 calc R U . . .
C9B C 0.7675(7) 0.2863(2) 0.8801(4) 0.075(3) Uani 1 1 d . . . . .
H9B H 0.7734 0.2958 0.9157 0.090 Uiso 1 1 calc R U . . .
C10B C 0.7905(6) 0.25702(18) 0.8761(4) 0.064(2) Uani 1 1 d . . . . .
H10B H 0.8151 0.2464 0.9086 0.077 Uiso 1 1 calc R U . . .
C11B C 0.7774(5) 0.24334(16) 0.8242(3) 0.0526(19) Uani 1 1 d . . . . .
H11B H 0.7913 0.2230 0.8222 0.063 Uiso 1 1 calc R U . . .
C12B C 0.7444(5) 0.25792(14) 0.7744(3) 0.0427(16) Uani 1 1 d . . . . .
C13B C 0.7662(5) 0.20915(14) 0.7136(3) 0.0423(16) Uani 1 1 d . . . . .
C14B C 0.8628(5) 0.20626(16) 0.7140(4) 0.059(2) Uani 1 1 d . . . . .
C15B C 0.9049(6) 0.17843(17) 0.7158(5) 0.078(3) Uani 1 1 d . . . . .
H15B H 0.9699 0.1770 0.7177 0.094 Uiso 1 1 calc R U . . .
C16B C 0.8533(6) 0.15364(16) 0.7148(4) 0.073(3) Uani 1 1 d . . . . .
H16B H 0.8825 0.1350 0.7158 0.087 Uiso 1 1 calc R U . . .
C17B C 0.7599(6) 0.15520(14) 0.7122(3) 0.053(2) Uani 1 1 d . . . . .
H17B H 0.7240 0.1378 0.7106 0.064 Uiso 1 1 calc R U . . .
C18B C 0.7181(5) 0.18252(14) 0.7120(3) 0.0387(15) Uani 1 1 d . . . . .
H18B H 0.6531 0.1832 0.7107 0.046 Uiso 1 1 calc R U . . .
P1B P 0.93615(16) 0.23815(5) 0.70693(16) 0.0837(9) Uani 1 1 d . . . . .
C19B C 0.9596(8) 0.2346(2) 0.6292(6) 0.100(4) Uani 1 1 d . . . . .
H19B H 0.9005 0.2277 0.6086 0.120 Uiso 1 1 calc R U . . .
C20B C 1.0298(8) 0.2119(3) 0.6177(8) 0.144(7) Uani 1 1 d . . . . .
H20D H 1.0338 0.2106 0.5770 0.216 Uiso 1 1 calc R U . . .
H20E H 1.0114 0.1927 0.6316 0.216 Uiso 1 1 calc R U . . .
H20F H 1.0898 0.2174 0.6369 0.216 Uiso 1 1 calc R U . . .
C21B C 0.9781(10) 0.2646(3) 0.6039(7) 0.134(6) Uani 1 1 d . . . . .
H21D H 1.0329 0.2733 0.6245 0.201 Uiso 1 1 calc R U . . .
H21E H 0.9252 0.2774 0.6069 0.201 Uiso 1 1 calc R U . . .
H21F H 0.9879 0.2622 0.5642 0.201 Uiso 1 1 calc R U . . .
C22B C 1.0430(8) 0.2304(2) 0.7483(10) 0.153(8) Uani 1 1 d . . . . .
H22B H 1.0660 0.2110 0.7363 0.183 Uiso 1 1 calc R U . . .
C23B C 1.0237(10) 0.2281(3) 0.8097(7) 0.125(5) Uani 1 1 d . . . . .
H23D H 1.0816 0.2255 0.8338 0.187 Uiso 1 1 calc R U . . .
H23E H 0.9838 0.2111 0.8142 0.187 Uiso 1 1 calc R U . . .
H23F H 0.9931 0.2460 0.8207 0.187 Uiso 1 1 calc R U . . .
C24B C 1.1157(7) 0.2551(3) 0.7353(8) 0.153(7) Uani 1 1 d . . . . .
H24D H 1.1133 0.2714 0.7620 0.229 Uiso 1 1 calc R U . . .
H24E H 1.1008 0.2625 0.6968 0.229 Uiso 1 1 calc R U . . .
H24F H 1.1777 0.2467 0.7390 0.229 Uiso 1 1 calc R U . . .
C25B C 0.6950(5) 0.34140(14) 0.7242(3) 0.0463(18) Uani 1 1 d . . . . .
C26B C 0.7817(6) 0.35554(15) 0.7303(4) 0.063(2) Uani 1 1 d . . . . .
C27B C 0.7879(6) 0.38634(16) 0.7277(4) 0.067(2) Uani 1 1 d . . . . .
H27B H 0.8468 0.3953 0.7320 0.080 Uiso 1 1 calc R U . . .
C28B C 0.7114(6) 0.40379(15) 0.7192(4) 0.057(2) Uani 1 1 d . . . . .
H28B H 0.7174 0.4246 0.7181 0.068 Uiso 1 1 calc R U . . .
C29B C 0.6259(5) 0.39094(14) 0.7122(3) 0.0439(17) Uani 1 1 d . . . . .
H29B H 0.5723 0.4028 0.7058 0.053 Uiso 1 1 calc R U . . .
C30B C 0.6185(5) 0.36026(14) 0.7146(3) 0.0421(16) Uani 1 1 d . . . . .
H30B H 0.5589 0.3517 0.7094 0.050 Uiso 1 1 calc R U . . .
P2B P 0.88996(17) 0.33462(5) 0.74182(14) 0.0785(8) Uani 1 1 d . . . . .
C31B C 0.9644(7) 0.35270(18) 0.6958(7) 0.108(5) Uani 1 1 d . . . . .
H31B H 0.9690 0.3739 0.7071 0.129 Uiso 1 1 calc R U . . .
C32B C 0.9208(8) 0.3514(2) 0.6326(6) 0.101(4) Uani 1 1 d . . . . .
H32D H 0.9606 0.3618 0.6086 0.152 Uiso 1 1 calc R U . . .
H32E H 0.8601 0.3607 0.6293 0.152 Uiso 1 1 calc R U . . .
H32F H 0.9146 0.3309 0.6205 0.152 Uiso 1 1 calc R U . . .
C33B C 1.0623(7) 0.3393(2) 0.7064(8) 0.149(7) Uani 1 1 d . . . . .
H33D H 1.0596 0.3182 0.6975 0.224 Uiso 1 1 calc R U . . .
H33E H 1.0859 0.3419 0.7461 0.224 Uiso 1 1 calc R U . . .
H33F H 1.1032 0.3491 0.6824 0.224 Uiso 1 1 calc R U . . .
C34B C 0.9500(9) 0.3455(3) 0.8101(6) 0.129(6) Uani 1 1 d . . . . .
H34B H 1.0032 0.3575 0.8002 0.155 Uiso 1 1 calc R U . . .
C35B C 0.9963(9) 0.3174(3) 0.8433(6) 0.125(5) Uani 1 1 d . . . . .
H35D H 1.0209 0.3233 0.8815 0.187 Uiso 1 1 calc R U . . .
H35E H 1.0463 0.3098 0.8231 0.187 Uiso 1 1 calc R U . . .
H35F H 0.9499 0.3021 0.8455 0.187 Uiso 1 1 calc R U . . .
C36B C 0.9072(12) 0.3634(3) 0.8501(5) 0.131(5) Uani 1 1 d . . . . .
H36D H 0.8616 0.3516 0.8674 0.197 Uiso 1 1 calc R U . . .
H36E H 0.8770 0.3802 0.8306 0.197 Uiso 1 1 calc R U . . .
H36F H 0.9542 0.3703 0.8795 0.197 Uiso 1 1 calc R U . . .
O1B O 0.6107(3) 0.23101(9) 0.72070(19) 0.0372(10) Uani 1 1 d . . . . .
O2B O 0.5733(3) 0.30205(9) 0.72204(19) 0.0378(10) Uani 1 1 d . . . . .
C37B C 0.5352(5) 0.24936(15) 0.7073(3) 0.0445(17) Uani 1 1 d . . . . .
H37B H 0.5374 0.2561 0.6675 0.053 Uiso 1 1 calc R U . . .
C38B C 0.5352(5) 0.27758(15) 0.7451(3) 0.0466(17) Uani 1 1 d . . . . .
H38B H 0.5735 0.2731 0.7813 0.056 Uiso 1 1 calc R U . . .
C39B C 0.4518(5) 0.23059(16) 0.7083(4) 0.052(2) Uani 1 1 d . . . . .
C40B C 0.4487(6) 0.20875(16) 0.7488(4) 0.057(2) Uani 1 1 d . . . . .
H40B H 0.5008 0.2054 0.7753 0.069 Uiso 1 1 calc R U . . .
C41B C 0.3700(7) 0.19169(19) 0.7511(5) 0.081(3) Uani 1 1 d . . . . .
H41B H 0.3685 0.1774 0.7799 0.097 Uiso 1 1 calc R U . . .
C42B C 0.2981(8) 0.1952(3) 0.7140(8) 0.114(5) Uani 1 1 d . . . . .
H42B H 0.2457 0.1830 0.7161 0.136 Uiso 1 1 calc R U . . .
C43B C 0.2969(7) 0.2156(3) 0.6728(7) 0.112(5) Uani 1 1 d . . . . .
H43B H 0.2444 0.2175 0.6460 0.135 Uiso 1 1 calc R U . . .
C44B C 0.3740(6) 0.2345(2) 0.6693(4) 0.075(3) Uani 1 1 d . . . . .
H44B H 0.3727 0.2493 0.6412 0.090 Uiso 1 1 calc R U . . .
C45B C 0.4403(5) 0.28686(15) 0.7602(3) 0.0472(18) Uani 1 1 d . . . . .
C46B C 0.3995(5) 0.27323(16) 0.8051(3) 0.0504(19) Uani 1 1 d . . . . .
H46B H 0.4297 0.2571 0.8244 0.060 Uiso 1 1 calc R U . . .
C47B C 0.3155(6) 0.28313(19) 0.8213(4) 0.060(2) Uani 1 1 d . . . . .
H47B H 0.2884 0.2735 0.8509 0.071 Uiso 1 1 calc R U . . .
C48B C 0.2728(6) 0.30677(19) 0.7943(4) 0.062(2) Uani 1 1 d . . . . .
H48B H 0.2171 0.3140 0.8062 0.074 Uiso 1 1 calc R U . . .
C49B C 0.3110(5) 0.32040(16) 0.7488(4) 0.057(2) Uani 1 1 d . . . . .
H49B H 0.2805 0.3365 0.7296 0.068 Uiso 1 1 calc R U . . .
C50B C 0.3933(5) 0.31016(14) 0.7324(3) 0.0443(17) Uani 1 1 d . . . . .
H50B H 0.4183 0.3192 0.7016 0.053 Uiso 1 1 calc R U . . .
K1 K 0.49437(11) 0.36024(3) 0.44888(6) 0.0423(4) Uani 1 1 d D . . . .
O1C O 0.404(2) 0.3970(7) 0.5196(11) 0.037(3) Uani 0.67(3) 1 d . U P A 1
O2C O 0.452(3) 0.4182(4) 0.4098(15) 0.036(3) Uani 0.67(3) 1 d . U P A 1
O3C O 0.5783(18) 0.3818(5) 0.3563(13) 0.037(3) Uani 0.67(3) 1 d . U P A 1
O4C O 0.576(2) 0.3202(8) 0.3759(15) 0.050(4) Uani 0.67(3) 1 d . U P A 1
O5C O 0.5422(18) 0.3052(6) 0.4880(12) 0.060(5) Uani 0.67(3) 1 d . U P A 1
O6C O 0.4223(19) 0.3382(8) 0.5432(17) 0.046(4) Uani 0.67(3) 1 d . U P A 1
C1C C 0.3653(18) 0.4221(7) 0.4902(12) 0.041(5) Uani 0.67(3) 1 d D U P A 1
H1A H 0.3451 0.4365 0.5175 0.049 Uiso 0.67(3) 1 calc R U P A 1
H1B H 0.3109 0.4162 0.4645 0.049 Uiso 0.67(3) 1 calc R U P A 1
C2C C 0.4356(17) 0.4360(6) 0.4568(10) 0.041(4) Uani 0.67(3) 1 d D U P A 1
H2C H 0.4137 0.4556 0.4434 0.049 Uiso 0.67(3) 1 calc R U P A 1
H2D H 0.4939 0.4386 0.4814 0.049 Uiso 0.67(3) 1 calc R U P A 1
C3C C 0.521(3) 0.4289(6) 0.3804(13) 0.037(4) Uani 0.67(3) 1 d D U P A 1
H3C H 0.5780 0.4310 0.4059 0.045 Uiso 0.67(3) 1 calc R U P A 1
H3D H 0.5032 0.4484 0.3643 0.045 Uiso 0.67(3) 1 calc R U P A 1
C4C C 0.534(3) 0.4075(8) 0.3340(12) 0.037(5) Uani 0.67(3) 1 d D U P A 1
H4C H 0.4742 0.4024 0.3135 0.044 Uiso 0.67(3) 1 calc R U P A 1
H4D H 0.5724 0.4168 0.3069 0.044 Uiso 0.67(3) 1 calc R U P A 1
C5C C 0.5939(14) 0.3611(5) 0.3142(10) 0.041(4) Uani 0.67(3) 1 d D U P A 1
H5C H 0.6334 0.3699 0.2874 0.049 Uiso 0.67(3) 1 calc R U P A 1
H5D H 0.5348 0.3554 0.2930 0.049 Uiso 0.67(3) 1 calc R U P A 1
C6C C 0.6403(18) 0.3346(6) 0.3422(14) 0.049(5) Uani 0.67(3) 1 d D U P A 1
H6A H 0.6587 0.3208 0.3132 0.059 Uiso 0.67(3) 1 calc R U P A 1
H6B H 0.6961 0.3406 0.3665 0.059 Uiso 0.67(3) 1 calc R U P A 1
C7C C 0.6179(19) 0.2968(4) 0.4049(10) 0.070(6) Uani 0.67(3) 1 d D U P A 1
H7A H 0.6763 0.3036 0.4256 0.084 Uiso 0.67(3) 1 calc R U P A 1
H7B H 0.6329 0.2816 0.3776 0.084 Uiso 0.67(3) 1 calc R U P A 1
C8C C 0.5590(18) 0.2833(4) 0.4461(9) 0.071(6) Uani 0.67(3) 1 d D U P A 1
H8C H 0.5001 0.2766 0.4260 0.086 Uiso 0.67(3) 1 calc R U P A 1
H8D H 0.5907 0.2661 0.4646 0.086 Uiso 0.67(3) 1 calc R U P A 1
C9C C 0.5026(17) 0.2932(4) 0.5350(9) 0.065(5) Uani 0.67(3) 1 d D U P A 1
H9C H 0.5453 0.2789 0.5549 0.078 Uiso 0.67(3) 1 calc R U P A 1
H9D H 0.4446 0.2829 0.5220 0.078 Uiso 0.67(3) 1 calc R U P A 1
C10C C 0.4841(15) 0.3180(4) 0.5739(8) 0.056(4) Uani 0.67(3) 1 d D U P A 1
H10I H 0.4564 0.3104 0.6071 0.067 Uiso 0.67(3) 1 calc R U P A 1
H10J H 0.5422 0.3281 0.5874 0.067 Uiso 0.67(3) 1 calc R U P A 1
C11C C 0.397(2) 0.3612(5) 0.5817(12) 0.040(4) Uani 0.67(3) 1 d D U P A 1
H11I H 0.4528 0.3697 0.6023 0.048 Uiso 0.67(3) 1 calc R U P A 1
H11J H 0.3587 0.3528 0.6096 0.048 Uiso 0.67(3) 1 calc R U P A 1
C12C C 0.344(2) 0.3848(6) 0.5477(17) 0.042(4) Uani 0.67(3) 1 d D U P A 1
H12A H 0.2934 0.3761 0.5221 0.050 Uiso 0.67(3) 1 calc R U P A 1
H12B H 0.3176 0.3991 0.5728 0.050 Uiso 0.67(3) 1 calc R U P A 1
C1E C 0.349(4) 0.4237(14) 0.478(2) 0.040(8) Uani 0.33(3) 1 d D U P A 2
H1C H 0.3285 0.4383 0.5051 0.048 Uiso 0.33(3) 1 calc R U P A 2
H1D H 0.2952 0.4163 0.4541 0.048 Uiso 0.33(3) 1 calc R U P A 2
C2E C 0.416(4) 0.4369(15) 0.444(2) 0.044(8) Uani 0.33(3) 1 d D U P A 2
H2E H 0.4673 0.4459 0.4685 0.053 Uiso 0.33(3) 1 calc R U P A 2
H2F H 0.3862 0.4522 0.4189 0.053 Uiso 0.33(3) 1 calc R U P A 2
C3E C 0.516(6) 0.4245(14) 0.372(3) 0.037(4) Uani 0.33(3) 1 d D U P A 2
H3E H 0.4938 0.4440 0.3580 0.045 Uiso 0.33(3) 1 calc R U P A 2
H3F H 0.5769 0.4271 0.3934 0.045 Uiso 0.33(3) 1 calc R U P A 2
C4E C 0.523(6) 0.4048(17) 0.324(3) 0.037(8) Uani 0.33(3) 1 d D U P A 2
H4E H 0.5656 0.4129 0.2985 0.045 Uiso 0.33(3) 1 calc R U P A 2
H4F H 0.4624 0.4013 0.3030 0.045 Uiso 0.33(3) 1 calc R U P A 2
C5E C 0.569(3) 0.3548(9) 0.312(2) 0.046(8) Uani 0.33(3) 1 d D U P A 2
H5E H 0.6053 0.3618 0.2818 0.055 Uiso 0.33(3) 1 calc R U P A 2
H5F H 0.5079 0.3486 0.2947 0.055 Uiso 0.33(3) 1 calc R U P A 2
C6E C 0.616(3) 0.3301(11) 0.342(3) 0.045(8) Uani 0.33(3) 1 d D U P A 2
H6C H 0.6278 0.3142 0.3154 0.054 Uiso 0.33(3) 1 calc R U P A 2
H6D H 0.6760 0.3366 0.3616 0.054 Uiso 0.33(3) 1 calc R U P A 2
C7E C 0.586(3) 0.2890(8) 0.4003(19) 0.059(8) Uani 0.33(3) 1 d D U P A 2
H7C H 0.5879 0.2755 0.3678 0.071 Uiso 0.33(3) 1 calc R U P A 2
H7D H 0.6467 0.2888 0.4235 0.071 Uiso 0.33(3) 1 calc R U P A 2
C8E C 0.511(3) 0.2824(9) 0.4336(19) 0.070(8) Uani 0.33(3) 1 d D U P A 2
H8E H 0.4518 0.2844 0.4095 0.084 Uiso 0.33(3) 1 calc R U P A 2
H8F H 0.5161 0.2618 0.4469 0.084 Uiso 0.33(3) 1 calc R U P A 2
C9E C 0.460(3) 0.2892(8) 0.5195(16) 0.065(8) Uani 0.33(3) 1 d D U P A 2
H9E H 0.4899 0.2711 0.5352 0.078 Uiso 0.33(3) 1 calc R U P A 2
H9F H 0.3979 0.2838 0.5019 0.078 Uiso 0.33(3) 1 calc R U P A 2
C10E C 0.451(3) 0.3099(8) 0.5654(17) 0.061(8) Uani 0.33(3) 1 d D U P A 2
H10K H 0.4187 0.3004 0.5950 0.073 Uiso 0.33(3) 1 calc R U P A 2
H10L H 0.5129 0.3159 0.5825 0.073 Uiso 0.33(3) 1 calc R U P A 2
C11E C 0.381(5) 0.3551(11) 0.583(3) 0.047(9) Uani 0.33(3) 1 d D U P A 2
H11K H 0.4384 0.3617 0.6058 0.057 Uiso 0.33(3) 1 calc R U P A 2
H11L H 0.3400 0.3464 0.6092 0.057 Uiso 0.33(3) 1 calc R U P A 2
C12E C 0.336(5) 0.3797(13) 0.552(3) 0.041(8) Uani 0.33(3) 1 d D U P A 2
H12I H 0.3142 0.3933 0.5801 0.049 Uiso 0.33(3) 1 calc R U P A 2
H12J H 0.2814 0.3719 0.5293 0.049 Uiso 0.33(3) 1 calc R U P A 2
O1E O 0.396(5) 0.4000(15) 0.508(2) 0.037(3) Uani 0.33(3) 1 d . . P A 2
O2E O 0.449(6) 0.4120(10) 0.411(3) 0.036(3) Uani 0.33(3) 1 d . . P A 2
O3E O 0.561(4) 0.3773(12) 0.352(3) 0.037(3) Uani 0.33(3) 1 d . . P A 2
O4E O 0.557(5) 0.3201(18) 0.382(3) 0.050(4) Uani 0.33(3) 1 d . . P A 2
O5E O 0.510(3) 0.3004(12) 0.478(2) 0.059(11) Uani 0.33(3) 1 d . . P A 2
O6E O 0.400(4) 0.3356(17) 0.544(4) 0.046(4) Uani 0.33(3) 1 d . . P A 2
O1T O 0.6407(4) 0.38735(13) 0.5039(2) 0.0703(16) Uani 1 1 d D . . . .
C1T C 0.6500(6) 0.39837(19) 0.5607(3) 0.072(3) Uani 1 1 d D . . . .
H1E H 0.6669 0.3823 0.5879 0.087 Uiso 1 1 calc R U . . .
H1F H 0.5916 0.4073 0.5698 0.087 Uiso 1 1 calc R U . . .
C2T C 0.7250(7) 0.42120(19) 0.5632(3) 0.090(3) Uani 1 1 d D . . . .
H2G H 0.6990 0.4411 0.5663 0.108 Uiso 1 1 calc R U . . .
H2H H 0.7708 0.4177 0.5961 0.108 Uiso 1 1 calc R U . . .
C3T C 0.7687(7) 0.4181(2) 0.5091(4) 0.097(4) Uani 1 1 d D . . . .
H3G H 0.7537 0.4352 0.4841 0.117 Uiso 1 1 calc R U . . .
H3H H 0.8363 0.4165 0.5168 0.117 Uiso 1 1 calc R U . . .
C4T C 0.7285(6) 0.3903(2) 0.4827(4) 0.080(3) Uani 1 1 d D . . . .
H4G H 0.7212 0.3919 0.4411 0.096 Uiso 1 1 calc R U . . .
H4H H 0.7682 0.3733 0.4938 0.096 Uiso 1 1 calc R U . . .
O2T O 0.3273(5) 0.35355(19) 0.3835(5) 0.087(3) Uani 0.734(10) 1 d D U P A 1
C5T C 0.2812(7) 0.3753(2) 0.3468(5) 0.077(4) Uani 0.734(10) 1 d D U P A 1
H5G H 0.2870 0.3706 0.3068 0.093 Uiso 0.734(10) 1 calc R U P A 1
H5H H 0.3077 0.3950 0.3551 0.093 Uiso 0.734(10) 1 calc R U P A 1
C6T C 0.1812(7) 0.3744(3) 0.3584(8) 0.110(5) Uani 0.734(10) 1 d D U P A 1
H6E H 0.1697 0.3883 0.3889 0.132 Uiso 0.734(10) 1 calc R U P A 1
H6F H 0.1400 0.3794 0.3241 0.132 Uiso 0.734(10) 1 calc R U P A 1
C7T C 0.1677(7) 0.3432(3) 0.3760(11) 0.147(7) Uani 0.734(10) 1 d D U P A 1
H7E H 0.1396 0.3315 0.3437 0.177 Uiso 0.734(10) 1 calc R U P A 1
H7F H 0.1274 0.3423 0.4067 0.177 Uiso 0.734(10) 1 calc R U P A 1
C8T C 0.2623(8) 0.3318(2) 0.3959(8) 0.107(5) Uani 0.734(10) 1 d D U P A 1
H8G H 0.2675 0.3280 0.4370 0.128 Uiso 0.734(10) 1 calc R U P A 1
H8H H 0.2740 0.3132 0.3764 0.128 Uiso 0.734(10) 1 calc R U P A 1
O2U O 0.3608(15) 0.3396(6) 0.3696(9) 0.106(7) Uani 0.266(10) 1 d D U P A 2
C5U C 0.273(2) 0.3542(5) 0.3693(19) 0.108(7) Uani 0.266(10) 1 d D U P A 2
H5I H 0.2706 0.3721 0.3457 0.130 Uiso 0.266(10) 1 calc R U P A 2
H5J H 0.2604 0.3595 0.4080 0.130 Uiso 0.266(10) 1 calc R U P A 2
C6U C 0.2052(14) 0.3311(7) 0.3440(18) 0.099(8) Uani 0.266(10) 1 d D U P A 2
H6G H 0.1438 0.3339 0.3571 0.119 Uiso 0.266(10) 1 calc R U P A 2
H6H H 0.1992 0.3318 0.3022 0.119 Uiso 0.266(10) 1 calc R U P A 2
C7U C 0.2477(19) 0.3024(5) 0.3654(18) 0.102(9) Uani 0.266(10) 1 d D U P A 2
H7G H 0.2165 0.2949 0.3975 0.122 Uiso 0.266(10) 1 calc R U P A 2
H7H H 0.2428 0.2874 0.3352 0.122 Uiso 0.266(10) 1 calc R U P A 2
C8U C 0.3471(18) 0.3093(6) 0.3841(18) 0.105(9) Uani 0.266(10) 1 d D U P A 2
H8I H 0.3605 0.3064 0.4253 0.126 Uiso 0.266(10) 1 calc R U P A 2
H8J H 0.3880 0.2964 0.3646 0.126 Uiso 0.266(10) 1 calc R U P A 2
K2 K 0.46712(11) 0.62640(3) 0.00023(6) 0.0429(4) Uani 1 1 d D . . . .
O7C O 0.4396(3) 0.56910(9) 0.02747(19) 0.0416(11) Uani 1 1 d . . . . .
C13C C 0.4802(5) 0.56101(15) 0.0821(3) 0.0456(17) Uani 1 1 d . . . . .
H13A H 0.5479 0.5617 0.0833 0.055 Uiso 1 1 calc R U . . .
H13B H 0.4621 0.5407 0.0908 0.055 Uiso 1 1 calc R U . . .
C14C C 0.4489(6) 0.58156(15) 0.1244(3) 0.0483(18) Uani 1 1 d . . . . .
H14A H 0.3811 0.5812 0.1226 0.058 Uiso 1 1 calc R U . . .
H14B H 0.4743 0.5754 0.1628 0.058 Uiso 1 1 calc R U . . .
O8C O 0.4792(4) 0.61055(10) 0.11332(19) 0.0476(12) Uani 1 1 d . . . . .
C15C C 0.4476(7) 0.63122(17) 0.1518(3) 0.062(2) Uani 1 1 d . . . . .
H15C H 0.4717 0.6259 0.1909 0.075 Uiso 1 1 calc R U . . .
H15D H 0.3797 0.6308 0.1491 0.075 Uiso 1 1 calc R U . . .
C16C C 0.4795(7) 0.66142(16) 0.1383(3) 0.064(2) Uani 1 1 d . . . . .
H16C H 0.4572 0.6758 0.1649 0.077 Uiso 1 1 calc R U . . .
H16D H 0.5475 0.6621 0.1423 0.077 Uiso 1 1 calc R U . . .
O9C O 0.4449(4) 0.66866(10) 0.0822(2) 0.0592(15) Uani 1 1 d . . . . .
C17C C 0.4663(7) 0.69828(15) 0.0679(4) 0.069(3) Uani 1 1 d . . . . .
H17C H 0.5332 0.7017 0.0755 0.083 Uiso 1 1 calc R U . . .
H17D H 0.4342 0.7122 0.0910 0.083 Uiso 1 1 calc R U . . .
C18C C 0.4360(8) 0.70298(17) 0.0065(4) 0.071(3) Uani 1 1 d . . . . .
H18C H 0.3699 0.6982 -0.0014 0.085 Uiso 1 1 calc R U . . .
H18D H 0.4447 0.7238 -0.0034 0.085 Uiso 1 1 calc R U . . .
O10C O 0.4873(4) 0.68498(10) -0.0264(2) 0.0589(15) Uani 1 1 d . . . . .
C19C C 0.4723(8) 0.69199(17) -0.0858(3) 0.072(3) Uani 1 1 d . . . . .
H19C H 0.4979 0.7116 -0.0928 0.086 Uiso 1 1 calc R U . . .
H19D H 0.4057 0.6922 -0.0984 0.086 Uiso 1 1 calc R U . . .
C20C C 0.5187(7) 0.66931(17) -0.1171(4) 0.066(2) Uani 1 1 d . . . . .
H20G H 0.5190 0.6752 -0.1571 0.079 Uiso 1 1 calc R U . . .
H20H H 0.5830 0.6668 -0.1004 0.079 Uiso 1 1 calc R U . . .
O11C O 0.4691(4) 0.64267(10) -0.1135(2) 0.0514(13) Uani 1 1 d . . . . .
C21C C 0.4988(6) 0.61971(17) -0.1487(3) 0.059(2) Uani 1 1 d . . . . .
H21G H 0.5648 0.6155 -0.1385 0.071 Uiso 1 1 calc R U . . .
H21H H 0.4901 0.6258 -0.1888 0.071 Uiso 1 1 calc R U . . .
C22C C 0.4436(6) 0.59315(16) -0.1403(3) 0.0512(19) Uani 1 1 d . . . . .
H22C H 0.3773 0.5980 -0.1450 0.061 Uiso 1 1 calc R U . . .
H22D H 0.4553 0.5779 -0.1682 0.061 Uiso 1 1 calc R U . . .
O12C O 0.4696(3) 0.58283(10) -0.08490(19) 0.0441(11) Uani 1 1 d . . . . .
C23C C 0.4144(5) 0.55882(15) -0.0710(3) 0.0479(18) Uani 1 1 d . . . . .
H23G H 0.4153 0.5431 -0.0996 0.057 Uiso 1 1 calc R U . . .
H23H H 0.3501 0.5653 -0.0696 0.057 Uiso 1 1 calc R U . . .
C24C C 0.4541(6) 0.54769(15) -0.0139(3) 0.0522(19) Uani 1 1 d . . . . .
H24G H 0.4239 0.5290 -0.0052 0.063 Uiso 1 1 calc R U . . .
H24H H 0.5207 0.5439 -0.0141 0.063 Uiso 1 1 calc R U . . .
O3T O 0.6545(5) 0.6243(3) 0.0266(6) 0.065(4) Uani 0.482(14) 1 d D U P B 1
C9T C 0.6867(10) 0.6339(4) 0.0827(6) 0.070(5) Uani 0.482(14) 1 d D U P B 1
H9G H 0.6510 0.6243 0.1107 0.084 Uiso 0.482(14) 1 calc R U P B 1
H9H H 0.6803 0.6554 0.0861 0.084 Uiso 0.482(14) 1 calc R U P B 1
C10T C 0.7866(10) 0.6250(5) 0.0925(7) 0.078(5) Uani 0.482(14) 1 d D U P B 1
H10C H 0.8269 0.6423 0.0891 0.094 Uiso 0.482(14) 1 calc R U P B 1
H10D H 0.8007 0.6164 0.1306 0.094 Uiso 0.482(14) 1 calc R U P B 1
C11T C 0.8006(11) 0.6029(5) 0.0482(9) 0.095(6) Uani 0.482(14) 1 d D U P B 1
H11C H 0.8209 0.5839 0.0656 0.114 Uiso 0.482(14) 1 calc R U P B 1
H11D H 0.8477 0.6097 0.0243 0.114 Uiso 0.482(14) 1 calc R U P B 1
C12T C 0.7091(13) 0.5994(5) 0.0135(10) 0.091(6) Uani 0.482(14) 1 d D U P B 1
H12C H 0.7171 0.5990 -0.0272 0.109 Uiso 0.482(14) 1 calc R U P B 1
H12D H 0.6791 0.5809 0.0234 0.109 Uiso 0.482(14) 1 calc R U P B 1
O3U O 0.6549(6) 0.6259(9) -0.0021(14) 0.076(7) Uani 0.234(18) 1 d D U P B 2
C9U C 0.705(3) 0.6442(7) 0.0396(19) 0.081(7) Uani 0.234(18) 1 d D U P B 2
H9I H 0.6656 0.6602 0.0516 0.098 Uiso 0.234(18) 1 calc R U P B 2
H9J H 0.7593 0.6530 0.0245 0.098 Uiso 0.234(18) 1 calc R U P B 2
C10U C 0.735(3) 0.6235(9) 0.0888(12) 0.083(7) Uani 0.234(18) 1 d D U P B 2
H10E H 0.7905 0.6307 0.1115 0.100 Uiso 0.234(18) 1 calc R U P B 2
H10F H 0.6849 0.6209 0.1135 0.100 Uiso 0.234(18) 1 calc R U P B 2
C11U C 0.753(3) 0.5952(7) 0.0577(17) 0.077(7) Uani 0.234(18) 1 d D U P B 2
H11E H 0.8152 0.5953 0.0447 0.092 Uiso 0.234(18) 1 calc R U P B 2
H11F H 0.7470 0.5778 0.0818 0.092 Uiso 0.234(18) 1 calc R U P B 2
C12U C 0.679(4) 0.5957(8) 0.0081(19) 0.080(7) Uani 0.234(18) 1 d D U P B 2
H12E H 0.7017 0.5869 -0.0257 0.096 Uiso 0.234(18) 1 calc R U P B 2
H12F H 0.6243 0.5844 0.0172 0.096 Uiso 0.234(18) 1 calc R U P B 2
O3V O 0.6545(6) 0.6239(8) -0.0038(12) 0.073(7) Uani 0.252(17) 1 d D U P B 3
C9V C 0.707(3) 0.6487(6) 0.0178(16) 0.069(7) Uani 0.252(17) 1 d D U P B 3
H9K H 0.6676 0.6630 0.0347 0.083 Uiso 0.252(17) 1 calc R U P B 3
H9L H 0.7364 0.6585 -0.0128 0.083 Uiso 0.252(17) 1 calc R U P B 3
C10V C 0.781(2) 0.6372(8) 0.0622(16) 0.091(7) Uani 0.252(17) 1 d D U P B 3
H10G H 0.7854 0.6498 0.0963 0.109 Uiso 0.252(17) 1 calc R U P B 3
H10H H 0.8413 0.6364 0.0474 0.109 Uiso 0.252(17) 1 calc R U P B 3
C11V C 0.747(3) 0.6066(8) 0.0754(15) 0.089(7) Uani 0.252(17) 1 d D U P B 3
H11G H 0.7047 0.6071 0.1051 0.106 Uiso 0.252(17) 1 calc R U P B 3
H11H H 0.7991 0.5933 0.0873 0.106 Uiso 0.252(17) 1 calc R U P B 3
C12V C 0.697(3) 0.5973(6) 0.019(2) 0.081(7) Uani 0.252(17) 1 d D U P B 3
H12G H 0.7415 0.5896 -0.0066 0.097 Uiso 0.252(17) 1 calc R U P B 3
H12H H 0.6510 0.5820 0.0236 0.097 Uiso 0.252(17) 1 calc R U P B 3
O4T O 0.2804(5) 0.6323(4) -0.0160(8) 0.064(3) Uani 0.726(19) 1 d D U P B 1
C13T C 0.2359(11) 0.6430(4) -0.0684(6) 0.080(4) Uani 0.726(19) 1 d D U P B 1
H13C H 0.2008 0.6272 -0.0893 0.096 Uiso 0.726(19) 1 calc R U P B 1
H13D H 0.2814 0.6510 -0.0923 0.096 Uiso 0.726(19) 1 calc R U P B 1
C14T C 0.1715(11) 0.6673(3) -0.0516(6) 0.089(5) Uani 0.726(19) 1 d D U P B 1
H14C H 0.2046 0.6860 -0.0435 0.107 Uiso 0.726(19) 1 calc R U P B 1
H14D H 0.1196 0.6705 -0.0810 0.107 Uiso 0.726(19) 1 calc R U P B 1
C15T C 0.1394(7) 0.6539(3) 0.0018(5) 0.074(4) Uani 0.726(19) 1 d D U P B 1
H15E H 0.1158 0.6691 0.0263 0.089 Uiso 0.726(19) 1 calc R U P B 1
H15F H 0.0913 0.6388 -0.0073 0.089 Uiso 0.726(19) 1 calc R U P B 1
C16T C 0.2283(10) 0.6401(3) 0.0295(6) 0.067(4) Uani 0.726(19) 1 d D U P B 1
H16E H 0.2627 0.6544 0.0550 0.081 Uiso 0.726(19) 1 calc R U P B 1
H16F H 0.2148 0.6225 0.0515 0.081 Uiso 0.726(19) 1 calc R U P B 1
O4U O 0.2818(9) 0.6368(11) -0.018(2) 0.059(7) Uani 0.258(19) 1 d D U P B 2
C13U C 0.255(3) 0.6444(13) -0.0761(18) 0.080(8) Uani 0.258(19) 1 d D U P B 2
H13E H 0.2555 0.6268 -0.1005 0.095 Uiso 0.258(19) 1 calc R U P B 2
H13F H 0.2980 0.6591 -0.0893 0.095 Uiso 0.258(19) 1 calc R U P B 2
C14U C 0.158(2) 0.6571(8) -0.0781(13) 0.081(8) Uani 0.258(19) 1 d D U P B 2
H14E H 0.1111 0.6416 -0.0840 0.098 Uiso 0.258(19) 1 calc R U P B 2
H14F H 0.1473 0.6721 -0.1081 0.098 Uiso 0.258(19) 1 calc R U P B 2
C15U C 0.160(3) 0.6708(8) -0.0194(14) 0.078(8) Uani 0.258(19) 1 d D U P B 2
H15G H 0.0976 0.6730 -0.0078 0.094 Uiso 0.258(19) 1 calc R U P B 2
H15H H 0.1911 0.6902 -0.0176 0.094 Uiso 0.258(19) 1 calc R U P B 2
C16U C 0.216(3) 0.6480(10) 0.0168(14) 0.070(7) Uani 0.258(19) 1 d D U P B 2
H16G H 0.2477 0.6572 0.0511 0.084 Uiso 0.258(19) 1 calc R U P B 2
H16H H 0.1760 0.6321 0.0281 0.084 Uiso 0.258(19) 1 calc R U P B 2
C1H C 0.9585(8) 0.37895(19) 0.4201(6) 0.144(6) Uani 0.855(11) 1 d G U P . .
H1G H 0.9788 0.3988 0.4215 0.173 Uiso 0.855(11) 1 calc R U P . .
C2H C 0.9240(8) 0.3666(2) 0.3689(5) 0.131(6) Uani 0.855(11) 1 d G U P . .
H2I H 0.9207 0.3779 0.3353 0.157 Uiso 0.855(11) 1 calc R U P . .
C3H C 0.8943(8) 0.3375(3) 0.3669(5) 0.154(7) Uani 0.855(11) 1 d G U P . .
H3I H 0.8707 0.3291 0.3319 0.185 Uiso 0.855(11) 1 calc R U P . .
C4H C 0.8991(8) 0.3209(2) 0.4160(6) 0.144(6) Uani 0.855(11) 1 d G U P . .
H4I H 0.8789 0.3011 0.4146 0.172 Uiso 0.855(11) 1 calc R U P . .
C5H C 0.9336(8) 0.3333(3) 0.4671(5) 0.142(6) Uani 0.855(11) 1 d G U P . .
H5K H 0.9369 0.3219 0.5007 0.171 Uiso 0.855(11) 1 calc R U P . .
C6H C 0.9633(8) 0.3623(3) 0.4692(4) 0.144(6) Uani 0.855(11) 1 d G U P . .
H6I H 0.9869 0.3708 0.5042 0.173 Uiso 0.855(11) 1 calc R U P . .
O1X O 0.1913(9) 0.5638(5) 0.0149(8) 0.099(6) Uani 0.407(11) 1 d D U P C 1
C1X C 0.1275(14) 0.5561(7) -0.0330(7) 0.083(6) Uani 0.407(11) 1 d D U P C 1
H1H H 0.1512 0.5392 -0.0533 0.100 Uiso 0.407(11) 1 calc R U P C 1
H1I H 0.1184 0.5729 -0.0593 0.100 Uiso 0.407(11) 1 calc R U P C 1
C2X C 0.0379(13) 0.5480(8) -0.0106(8) 0.100(7) Uani 0.407(11) 1 d D U P C 1
H2J H 0.0208 0.5275 -0.0204 0.120 Uiso 0.407(11) 1 calc R U P C 1
H2K H -0.0122 0.5612 -0.0264 0.120 Uiso 0.407(11) 1 calc R U P C 1
C3X C 0.0552(13) 0.5517(6) 0.0527(7) 0.091(6) Uani 0.407(11) 1 d D U P C 1
H3J H 0.0710 0.5328 0.0716 0.109 Uiso 0.407(11) 1 calc R U P C 1
H3K H 0.0009 0.5602 0.0683 0.109 Uiso 0.407(11) 1 calc R U P C 1
C4X C 0.1361(12) 0.5728(4) 0.0595(7) 0.073(5) Uani 0.407(11) 1 d D U P C 1
H4J H 0.1153 0.5934 0.0542 0.088 Uiso 0.407(11) 1 calc R U P C 1
H4K H 0.1711 0.5707 0.0971 0.088 Uiso 0.407(11) 1 calc R U P C 1
O1Y O 0.0620(8) 0.5805(3) -0.0470(5) 0.101(4) Uani 0.593(11) 1 d D U P C 2
C1Y C 0.0205(10) 0.5708(5) 0.0017(8) 0.109(6) Uani 0.593(11) 1 d D U P C 2
H1J H -0.0423 0.5634 -0.0094 0.131 Uiso 0.593(11) 1 calc R U P C 2
H1K H 0.0170 0.5872 0.0286 0.131 Uiso 0.593(11) 1 calc R U P C 2
C2Y C 0.0813(11) 0.5463(4) 0.0283(8) 0.108(5) Uani 0.593(11) 1 d D U P C 2
H2L H 0.0614 0.5269 0.0130 0.129 Uiso 0.593(11) 1 calc R U P C 2
H2M H 0.0812 0.5461 0.0698 0.129 Uiso 0.593(11) 1 calc R U P C 2
C3Y C 0.1755(8) 0.5547(5) 0.0113(8) 0.095(6) Uani 0.593(11) 1 d D U P C 2
H3L H 0.2163 0.5374 0.0109 0.114 Uiso 0.593(11) 1 calc R U P C 2
H3M H 0.2055 0.5698 0.0367 0.114 Uiso 0.593(11) 1 calc R U P C 2
C4Y C 0.1501(10) 0.5667(4) -0.0481(6) 0.085(5) Uani 0.593(11) 1 d D U P C 2
H4L H 0.1963 0.5812 -0.0579 0.102 Uiso 0.593(11) 1 calc R U P C 2
H4M H 0.1466 0.5507 -0.0762 0.102 Uiso 0.593(11) 1 calc R U P C 2
O1W O 0.1811(19) 0.3940(6) 0.1137(8) 0.191(8) Uani 0.5 1 d D U P D 1
C1W C 0.2289(17) 0.3992(7) 0.1690(10) 0.150(8) Uani 0.5 1 d D U P D 1
H1L H 0.2454 0.4202 0.1740 0.180 Uiso 0.5 1 calc R U P D 1
H1M H 0.2856 0.3873 0.1748 0.180 Uiso 0.5 1 calc R U P D 1
C2W C 0.161(2) 0.3901(7) 0.2092(8) 0.147(8) Uani 0.5 1 d D U P D 1
H2N H 0.1928 0.3830 0.2453 0.176 Uiso 0.5 1 calc R U P D 1
H2O H 0.1204 0.4067 0.2171 0.176 Uiso 0.5 1 calc R U P D 1
C3W C 0.106(2) 0.3658(8) 0.1788(12) 0.180(9) Uani 0.5 1 d D U P D 1
H3N H 0.0397 0.3685 0.1817 0.216 Uiso 0.5 1 calc R U P D 1
H3O H 0.1251 0.3465 0.1951 0.216 Uiso 0.5 1 calc R U P D 1
C4W C 0.126(3) 0.3677(8) 0.1183(11) 0.199(9) Uani 0.5 1 d D U P D 1
H4O H 0.1608 0.3502 0.1080 0.239 Uiso 0.5 1 calc R U P D 1
H4P H 0.0686 0.3690 0.0929 0.239 Uiso 0.5 1 calc R U P D 1
O1Q O 0.0559(13) 0.3788(7) 0.1471(12) 0.209(9) Uani 0.5 1 d D U P E 2
C1Q C 0.110(2) 0.3757(10) 0.1007(9) 0.208(9) Uani 0.5 1 d D U P E 2
H1O H 0.0984 0.3923 0.0742 0.250 Uiso 0.5 1 calc R U P E 2
H1P H 0.0943 0.3572 0.0802 0.250 Uiso 0.5 1 calc R U P E 2
C2Q C 0.2101(17) 0.3754(10) 0.1255(14) 0.194(9) Uani 0.5 1 d D U P E 2
H2P H 0.2490 0.3866 0.1015 0.233 Uiso 0.5 1 calc R U P E 2
H2Q H 0.2338 0.3550 0.1298 0.233 Uiso 0.5 1 calc R U P E 2
C3Q C 0.2072(17) 0.3900(9) 0.1826(14) 0.174(8) Uani 0.5 1 d D U P E 2
H3P H 0.2089 0.4117 0.1795 0.209 Uiso 0.5 1 calc R U P E 2
H3Q H 0.2585 0.3834 0.2101 0.209 Uiso 0.5 1 calc R U P E 2
C4Q C 0.114(2) 0.3794(9) 0.1991(9) 0.169(9) Uani 0.5 1 d D U P E 2
H4Q H 0.1202 0.3596 0.2162 0.203 Uiso 0.5 1 calc R U P E 2
H4R H 0.0903 0.3931 0.2262 0.203 Uiso 0.5 1 calc R U P E 2
O1R O 0.147(3) 0.2717(11) -0.044(2) 0.229(12) Uani 0.346(3) 1 d D U P F 1
C1R C 0.228(4) 0.2548(8) -0.026(2) 0.228(12) Uani 0.346(3) 1 d D U P F 1
H1Q H 0.2501 0.2439 -0.0580 0.274 Uiso 0.346(3) 1 calc R U P F 1
H1R H 0.2159 0.2406 0.0038 0.274 Uiso 0.346(3) 1 calc R U P F 1
C2R C 0.299(2) 0.2778(13) -0.003(2) 0.216(12) Uani 0.346(3) 1 d D U P F 1
H2R H 0.3458 0.2691 0.0253 0.259 Uiso 0.346(3) 1 calc R U P F 1
H2S H 0.3303 0.2867 -0.0336 0.259 Uiso 0.346(3) 1 calc R U P F 1
C3R C 0.240(3) 0.3000(11) 0.0237(18) 0.214(14) Uani 0.346(3) 1 d D U P F 1
H3R H 0.2334 0.2948 0.0635 0.256 Uiso 0.346(3) 1 calc R U P F 1
H3S H 0.2662 0.3200 0.0225 0.256 Uiso 0.346(3) 1 calc R U P F 1
C4R C 0.148(3) 0.2982(10) -0.012(2) 0.220(14) Uani 0.346(3) 1 d D U P F 1
H4S H 0.0975 0.2981 0.0126 0.264 Uiso 0.346(3) 1 calc R U P F 1
H4T H 0.1400 0.3155 -0.0373 0.264 Uiso 0.346(3) 1 calc R U P F 1
C1S C 0.142(3) 0.1725(9) 0.050(2) 0.247(18) Uani 0.384(3) 1 d D U P G 2
H1S H 0.1596 0.1573 0.0779 0.371 Uiso 0.384(3) 1 calc R U P G 2
H1T H 0.1438 0.1643 0.0118 0.371 Uiso 0.384(3) 1 calc R U P G 2
H1U H 0.0792 0.1792 0.0539 0.371 Uiso 0.384(3) 1 calc R U P G 2
C2S C 0.208(3) 0.1984(9) 0.0581(18) 0.220(13) Uani 0.384(3) 1 d D U P G 2
H2T H 0.2719 0.1914 0.0572 0.264 Uiso 0.384(3) 1 calc R U P G 2
H2U H 0.2032 0.2075 0.0954 0.264 Uiso 0.384(3) 1 calc R U P G 2
C3S C 0.185(3) 0.2213(10) 0.0115(18) 0.222(12) Uani 0.384(3) 1 d D U P G 2
H3T H 0.2015 0.2135 -0.0249 0.266 Uiso 0.384(3) 1 calc R U P G 2
H3U H 0.1187 0.2256 0.0077 0.266 Uiso 0.384(3) 1 calc R U P G 2
C4S C 0.240(3) 0.2494(8) 0.0266(15) 0.215(11) Uani 0.384(3) 1 d D U P G 2
H4U H 0.2981 0.2445 0.0496 0.258 Uiso 0.384(3) 1 calc R U P G 2
H4V H 0.2039 0.2625 0.0491 0.258 Uiso 0.384(3) 1 calc R U P G 2
C5S C 0.261(4) 0.2652(9) -0.0275(19) 0.231(12) Uani 0.384(3) 1 d D U P G 2
H5L H 0.2244 0.2562 -0.0605 0.277 Uiso 0.384(3) 1 calc R U P G 2
H5M H 0.3267 0.2631 -0.0325 0.277 Uiso 0.384(3) 1 calc R U P G 2
C6S C 0.236(5) 0.2978(9) -0.023(2) 0.236(15) Uani 0.384(3) 1 d D U P G 2
H6J H 0.2459 0.3077 -0.0587 0.354 Uiso 0.384(3) 1 calc R U P G 2
H6K H 0.2753 0.3068 0.0079 0.354 Uiso 0.384(3) 1 calc R U P G 2
H6L H 0.1716 0.2997 -0.0164 0.354 Uiso 0.384(3) 1 calc R U P G 2
C7S C 0.259(5) 0.2062(16) 0.143(2) 0.27(3) Uani 0.270(3) 1 d D U P H 3
H7I H 0.2608 0.1900 0.1705 0.405 Uiso 0.270(3) 1 calc R U P H 3
H7J H 0.2307 0.2234 0.1595 0.405 Uiso 0.270(3) 1 calc R U P H 3
H7K H 0.3213 0.2111 0.1355 0.405 Uiso 0.270(3) 1 calc R U P H 3
C8S C 0.201(5) 0.1972(12) 0.089(2) 0.217(11) Uani 0.270(3) 1 d D U P H 3
H8K H 0.1375 0.1929 0.0962 0.260 Uiso 0.270(3) 1 calc R U P H 3
H8L H 0.2275 0.1792 0.0733 0.260 Uiso 0.270(3) 1 calc R U P H 3
C9S C 0.202(4) 0.2223(12) 0.045(2) 0.217(11) Uani 0.270(3) 1 d D U P H 3
H9M H 0.1846 0.2409 0.0627 0.260 Uiso 0.270(3) 1 calc R U P H 3
H9N H 0.2644 0.2245 0.0335 0.260 Uiso 0.270(3) 1 calc R U P H 3
C10S C 0.134(5) 0.2152(12) -0.006(2) 0.226(13) Uani 0.270(3) 1 d D U P H 3
H10M H 0.0803 0.2044 0.0061 0.272 Uiso 0.270(3) 1 calc R U P H 3
H10N H 0.1634 0.2026 -0.0326 0.272 Uiso 0.270(3) 1 calc R U P H 3
C11S C 0.101(4) 0.2439(15) -0.035(3) 0.238(13) Uani 0.270(3) 1 d D U P H 3
H11M H 0.0754 0.2398 -0.0748 0.286 Uiso 0.270(3) 1 calc R U P H 3
H11N H 0.0513 0.2528 -0.0156 0.286 Uiso 0.270(3) 1 calc R U P H 3
C12S C 0.182(5) 0.2654(13) -0.035(4) 0.212(15) Uani 0.270(3) 1 d D U P H 3
H12K H 0.2078 0.2642 -0.0711 0.318 Uiso 0.270(3) 1 calc R U P H 3
H12L H 0.2286 0.2602 -0.0043 0.318 Uiso 0.270(3) 1 calc R U P H 3
H12M H 0.1600 0.2854 -0.0293 0.318 Uiso 0.270(3) 1 calc R U P H 3
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'
B B 0.0013 0.0007 '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'
P P 0.1023 0.0942 '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'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1A Au1A P2A 157.87(6) . . ?
O1A B1A C1A 107.3(4) . . ?
O1A B1A C13A 104.3(5) . . ?
C1A B1A C13A 114.6(5) . . ?
O1A B1A C12A 107.4(4) . . ?
C1A B1A C12A 112.3(5) . . ?
C13A B1A C12A 110.4(5) . . ?
C2A C1A C6A 118.2(5) . . ?
C2A C1A B1A 120.7(5) . . ?
C6A C1A B1A 120.5(5) . . ?
C3A C2A C1A 121.8(6) . . ?
C3A C2A H2A 119.1 . . ?
C1A C2A H2A 119.1 . . ?
C4A C3A C2A 120.1(6) . . ?
C4A C3A H3A 120.0 . . ?
C2A C3A H3A 120.0 . . ?
C3A C4A C5A 119.1(5) . . ?
C3A C4A H4A 120.5 . . ?
C5A C4A H4A 120.5 . . ?
C4A C5A C6A 122.7(6) . . ?
C4A C5A H5A 118.7 . . ?
C6A C5A H5A 118.7 . . ?
C5A C6A C1A 118.1(5) . . ?
C5A C6A B2A 121.8(5) . . ?
C1A C6A B2A 119.1(5) . . ?
O2A B2A C6A 108.0(5) . . ?
O2A B2A C7A 106.7(5) . . ?
C6A B2A C7A 111.9(5) . . ?
O2A B2A C25A 106.5(5) . . ?
C6A B2A C25A 110.1(5) . . ?
C7A B2A C25A 113.2(5) . . ?
C8A C7A C12A 118.1(5) . . ?
C8A C7A B2A 121.5(5) . . ?
C12A C7A B2A 120.1(5) . . ?
C9A C8A C7A 122.4(6) . . ?
C9A C8A H8A 118.8 . . ?
C7A C8A H8A 118.8 . . ?
C8A C9A C10A 119.4(5) . . ?
C8A C9A H9A 120.3 . . ?
C10A C9A H9A 120.3 . . ?
C11A C10A C9A 119.8(5) . . ?
C11A C10A H10A 120.1 . . ?
C9A C10A H10A 120.1 . . ?
C10A C11A C12A 121.9(6) . . ?
C10A C11A H11A 119.0 . . ?
C12A C11A H11A 119.0 . . ?
C11A C12A C7A 118.3(5) . . ?
C11A C12A B1A 122.3(5) . . ?
C7A C12A B1A 118.8(5) . . ?
C18A C13A C14A 115.0(5) . . ?
C18A C13A B1A 119.5(5) . . ?
C14A C13A B1A 125.2(5) . . ?
C15A C14A C13A 120.8(5) . . ?
C15A C14A P1A 118.2(4) . . ?
C13A C14A P1A 121.0(4) . . ?
C16A C15A C14A 121.6(5) . . ?
C16A C15A H15A 119.2 . . ?
C14A C15A H15A 119.2 . . ?
C17A C16A C15A 118.7(5) . . ?
C17A C16A H16A 120.7 . . ?
C15A C16A H16A 120.7 . . ?
C18A C17A C16A 119.6(6) . . ?
C18A C17A H17A 120.2 . . ?
C16A C17A H17A 120.2 . . ?
C17A C18A C13A 124.3(5) . . ?
C17A C18A H18A 117.8 . . ?
C13A C18A H18A 117.8 . . ?
C14A P1A C22A 105.2(3) . . ?
C14A P1A C19A 102.4(3) . . ?
C22A P1A C19A 107.6(3) . . ?
C14A P1A Au1A 118.69(19) . . ?
C22A P1A Au1A 110.1(2) . . ?
C19A P1A Au1A 112.0(2) . . ?
C21A C19A C20A 111.1(6) . . ?
C21A C19A P1A 112.8(5) . . ?
C20A C19A P1A 115.5(5) . . ?
C21A C19A H19A 105.5 . . ?
C20A C19A H19A 105.5 . . ?
P1A C19A H19A 105.5 . . ?
C19A C20A H20A 109.5 . . ?
C19A C20A H20B 109.5 . . ?
H20A C20A H20B 109.5 . . ?
C19A C20A H20C 109.5 . . ?
H20A C20A H20C 109.5 . . ?
H20B C20A H20C 109.5 . . ?
C19A C21A H21A 109.5 . . ?
C19A C21A H21B 109.5 . . ?
H21A C21A H21B 109.5 . . ?
C19A C21A H21C 109.5 . . ?
H21A C21A H21C 109.5 . . ?
H21B C21A H21C 109.5 . . ?
C23A C22A C24A 111.7(6) . . ?
C23A C22A P1A 109.2(4) . . ?
C24A C22A P1A 110.7(4) . . ?
C23A C22A H22A 108.4 . . ?
C24A C22A H22A 108.4 . . ?
P1A C22A H22A 108.4 . . ?
C22A C23A H23A 109.5 . . ?
C22A C23A H23B 109.5 . . ?
H23A C23A H23B 109.5 . . ?
C22A C23A H23C 109.5 . . ?
H23A C23A H23C 109.5 . . ?
H23B C23A H23C 109.5 . . ?
C22A C24A H24A 109.5 . . ?
C22A C24A H24B 109.5 . . ?
H24A C24A H24B 109.5 . . ?
C22A C24A H24C 109.5 . . ?
H24A C24A H24C 109.5 . . ?
H24B C24A H24C 109.5 . . ?
C30A C25A C26A 114.5(5) . . ?
C30A C25A B2A 118.8(5) . . ?
C26A C25A B2A 126.5(5) . . ?
C27A C26A C25A 121.1(6) . . ?
C27A C26A P2A 117.1(5) . . ?
C25A C26A P2A 121.8(5) . . ?
C28A C27A C26A 122.0(7) . . ?
C28A C27A H27A 119.0 . . ?
C26A C27A H27A 119.0 . . ?
C27A C28A C29A 118.6(6) . . ?
C27A C28A H28A 120.7 . . ?
C29A C28A H28A 120.7 . . ?
C28A C29A C30A 119.3(6) . . ?
C28A C29A H29A 120.4 . . ?
C30A C29A H29A 120.4 . . ?
C29A C30A C25A 124.5(6) . . ?
C29A C30A H30A 117.8 . . ?
C25A C30A H30A 117.8 . . ?
C26A P2A C31A 104.6(3) . . ?
C26A P2A C34A 103.5(3) . . ?
C31A P2A C34A 107.2(3) . . ?
C26A P2A Au1A 117.7(2) . . ?
C31A P2A Au1A 110.3(2) . . ?
C34A P2A Au1A 112.7(2) . . ?
C32A C31A C33A 111.2(6) . . ?
C32A C31A P2A 109.6(5) . . ?
C33A C31A P2A 111.3(4) . . ?
C32A C31A H31A 108.2 . . ?
C33A C31A H31A 108.2 . . ?
P2A C31A H31A 108.2 . . ?
C31A C32A H32A 109.5 . . ?
C31A C32A H32B 109.5 . . ?
H32A C32A H32B 109.5 . . ?
C31A C32A H32C 109.5 . . ?
H32A C32A H32C 109.5 . . ?
H32B C32A H32C 109.5 . . ?
C31A C33A H33A 109.5 . . ?
C31A C33A H33B 109.5 . . ?
H33A C33A H33B 109.5 . . ?
C31A C33A H33C 109.5 . . ?
H33A C33A H33C 109.5 . . ?
H33B C33A H33C 109.5 . . ?
C36A C34A C35A 111.3(6) . . ?
C36A C34A P2A 115.0(5) . . ?
C35A C34A P2A 112.3(5) . . ?
C36A C34A H34A 105.8 . . ?
C35A C34A H34A 105.8 . . ?
P2A C34A H34A 105.8 . . ?
C34A C35A H35A 109.5 . . ?
C34A C35A H35B 109.5 . . ?
H35A C35A H35B 109.5 . . ?
C34A C35A H35C 109.5 . . ?
H35A C35A H35C 109.5 . . ?
H35B C35A H35C 109.5 . . ?
C34A C36A H36A 109.5 . . ?
C34A C36A H36B 109.5 . . ?
H36A C36A H36B 109.5 . . ?
C34A C36A H36C 109.5 . . ?
H36A C36A H36C 109.5 . . ?
H36B C36A H36C 109.5 . . ?
C37A O1A B1A 126.8(4) . . ?
C38A O2A B2A 124.0(4) . . ?
O1A C37A C39A 103.8(5) . . ?
O1A C37A C38A 116.1(5) . . ?
C39A C37A C38A 112.0(5) . . ?
O1A C37A H37A 108.2 . . ?
C39A C37A H37A 108.2 . . ?
C38A C37A H37A 108.2 . . ?
O2A C38A C45A 106.9(5) . . ?
O2A C38A C37A 114.3(5) . . ?
C45A C38A C37A 109.6(5) . . ?
O2A C38A H38A 108.6 . . ?
C45A C38A H38A 108.6 . . ?
C37A C38A H38A 108.6 . . ?
C40A C39A C44A 118.6(6) . . ?
C40A C39A C37A 120.2(6) . . ?
C44A C39A C37A 121.1(6) . . ?
C39A C40A C41A 121.7(6) . . ?
C39A C40A H40A 119.2 . . ?
C41A C40A H40A 119.2 . . ?
C40A C41A C42A 119.7(7) . . ?
C40A C41A H41A 120.1 . . ?
C42A C41A H41A 120.1 . . ?
C43A C42A C41A 119.6(7) . . ?
C43A C42A H42A 120.2 . . ?
C41A C42A H42A 120.2 . . ?
C42A C43A C44A 120.4(7) . . ?
C42A C43A H43A 119.8 . . ?
C44A C43A H43A 119.8 . . ?
C39A C44A C43A 119.9(7) . . ?
C39A C44A H44A 120.0 . . ?
C43A C44A H44A 120.0 . . ?
C46A C45A C50A 118.3(6) . . ?
C46A C45A C38A 121.5(6) . . ?
C50A C45A C38A 120.1(6) . . ?
C45A C46A C47A 121.3(8) . . ?
C45A C46A H46A 119.4 . . ?
C47A C46A H46A 119.4 . . ?
C48A C47A C46A 119.4(8) . . ?
C48A C47A H47A 120.3 . . ?
C46A C47A H47A 120.3 . . ?
C49A C48A C47A 120.5(8) . . ?
C49A C48A H48A 119.7 . . ?
C47A C48A H48A 119.7 . . ?
C48A C49A C50A 120.0(8) . . ?
C48A C49A H49A 120.0 . . ?
C50A C49A H49A 120.0 . . ?
C45A C50A C49A 120.5(8) . . ?
C45A C50A H50A 119.8 . . ?
C49A C50A H50A 119.8 . . ?
P2B Au1B P1B 158.24(9) . . ?
O1B B1B C1B 110.8(6) . . ?
O1B B1B C12B 107.5(6) . . ?
C1B B1B C12B 111.6(6) . . ?
O1B B1B C13B 105.0(5) . . ?
C1B B1B C13B 111.6(6) . . ?
C12B B1B C13B 110.1(6) . . ?
C2B C1B C6B 117.7(6) . . ?
C2B C1B B1B 122.8(6) . . ?
C6B C1B B1B 119.5(6) . . ?
C3B C2B C1B 123.7(7) . . ?
C3B C2B H2B 118.1 . . ?
C1B C2B H2B 118.1 . . ?
C2B C3B C4B 117.9(8) . . ?
C2B C3B H3B 121.0 . . ?
C4B C3B H3B 121.0 . . ?
C5B C4B C3B 119.2(8) . . ?
C5B C4B H4B 120.4 . . ?
C3B C4B H4B 120.4 . . ?
C4B C5B C6B 124.4(7) . . ?
C4B C5B H5B 117.8 . . ?
C6B C5B H5B 117.8 . . ?
C5B C6B C1B 117.0(7) . . ?
C5B C6B B2B 124.2(6) . . ?
C1B C6B B2B 118.5(6) . . ?
O2B B2B C7B 108.0(6) . . ?
O2B B2B C6B 108.2(6) . . ?
C7B B2B C6B 111.9(6) . . ?
O2B B2B C25B 105.3(5) . . ?
C7B B2B C25B 112.7(6) . . ?
C6B B2B C25B 110.4(6) . . ?
C8B C7B C12B 116.7(7) . . ?
C8B C7B B2B 123.5(6) . . ?
C12B C7B B2B 118.9(6) . . ?
C9B C8B C7B 123.5(7) . . ?
C9B C8B H8B 118.2 . . ?
C7B C8B H8B 118.2 . . ?
C8B C9B C10B 119.4(8) . . ?
C8B C9B H9B 120.3 . . ?
C10B C9B H9B 120.3 . . ?
C9B C10B C11B 119.1(8) . . ?
C9B C10B H10B 120.5 . . ?
C11B C10B H10B 120.5 . . ?
C10B C11B C12B 123.3(7) . . ?
C10B C11B H11B 118.4 . . ?
C12B C11B H11B 118.4 . . ?
C11B C12B C7B 117.8(7) . . ?
C11B C12B B1B 122.0(6) . . ?
C7B C12B B1B 119.1(6) . . ?
C18B C13B C14B 114.7(6) . . ?
C18B C13B B1B 119.2(6) . . ?
C14B C13B B1B 126.1(6) . . ?
C15B C14B C13B 121.1(7) . . ?
C15B C14B P1B 117.3(6) . . ?
C13B C14B P1B 121.4(5) . . ?
C16B C15B C14B 120.4(8) . . ?
C16B C15B H15B 119.8 . . ?
C14B C15B H15B 119.8 . . ?
C15B C16B C17B 120.7(7) . . ?
C15B C16B H16B 119.6 . . ?
C17B C16B H16B 119.6 . . ?
C16B C17B C18B 119.1(7) . . ?
C16B C17B H17B 120.4 . . ?
C18B C17B H17B 120.4 . . ?
C17B C18B C13B 123.8(7) . . ?
C17B C18B H18B 118.1 . . ?
C13B C18B H18B 118.1 . . ?
C22B P1B C14B 106.3(5) . . ?
C22B P1B C19B 106.2(8) . . ?
C14B P1B C19B 100.9(4) . . ?
C22B P1B Au1B 111.5(4) . . ?
C14B P1B Au1B 120.3(3) . . ?
C19B P1B Au1B 110.4(3) . . ?
C20B C19B C21B 113.0(10) . . ?
C20B C19B P1B 115.3(11) . . ?
C21B C19B P1B 111.2(8) . . ?
C20B C19B H19B 105.5 . . ?
C21B C19B H19B 105.5 . . ?
P1B C19B H19B 105.5 . . ?
C19B C20B H20D 109.5 . . ?
C19B C20B H20E 109.5 . . ?
H20D C20B H20E 109.5 . . ?
C19B C20B H20F 109.5 . . ?
H20D C20B H20F 109.5 . . ?
H20E C20B H20F 109.5 . . ?
C19B C21B H21D 109.5 . . ?
C19B C21B H21E 109.5 . . ?
H21D C21B H21E 109.5 . . ?
C19B C21B H21F 109.5 . . ?
H21D C21B H21F 109.5 . . ?
H21E C21B H21F 109.5 . . ?
C23B C22B C24B 115.5(14) . . ?
C23B C22B P1B 107.6(10) . . ?
C24B C22B P1B 108.3(11) . . ?
C23B C22B H22B 108.4 . . ?
C24B C22B H22B 108.4 . . ?
P1B C22B H22B 108.4 . . ?
C22B C23B H23D 109.5 . . ?
C22B C23B H23E 109.5 . . ?
H23D C23B H23E 109.5 . . ?
C22B C23B H23F 109.5 . . ?
H23D C23B H23F 109.5 . . ?
H23E C23B H23F 109.5 . . ?
C22B C24B H24D 109.5 . . ?
C22B C24B H24E 109.5 . . ?
H24D C24B H24E 109.5 . . ?
C22B C24B H24F 109.5 . . ?
H24D C24B H24F 109.5 . . ?
H24E C24B H24F 109.5 . . ?
C30B C25B C26B 115.3(6) . . ?
C30B C25B B2B 118.1(6) . . ?
C26B C25B B2B 126.4(6) . . ?
C27B C26B C25B 120.6(7) . . ?
C27B C26B P2B 117.6(6) . . ?
C25B C26B P2B 121.8(5) . . ?
C28B C27B C26B 121.9(8) . . ?
C28B C27B H27B 119.0 . . ?
C26B C27B H27B 119.0 . . ?
C27B C28B C29B 119.4(7) . . ?
C27B C28B H28B 120.3 . . ?
C29B C28B H28B 120.3 . . ?
C28B C29B C30B 119.5(7) . . ?
C28B C29B H29B 120.3 . . ?
C30B C29B H29B 120.3 . . ?
C29B C30B C25B 123.3(7) . . ?
C29B C30B H30B 118.3 . . ?
C25B C30B H30B 118.3 . . ?
C31B P2B C34B 98.7(7) . . ?
C31B P2B C26B 103.6(4) . . ?
C34B P2B C26B 108.4(5) . . ?
C31B P2B Au1B 110.7(4) . . ?
C34B P2B Au1B 115.5(4) . . ?
C26B P2B Au1B 117.7(3) . . ?
C33B C31B C32B 114.5(12) . . ?
C33B C31B P2B 108.9(9) . . ?
C32B C31B P2B 110.6(7) . . ?
C33B C31B H31B 107.5 . . ?
C32B C31B H31B 107.5 . . ?
P2B C31B H31B 107.5 . . ?
C31B C32B H32D 109.5 . . ?
C31B C32B H32E 109.5 . . ?
H32D C32B H32E 109.5 . . ?
C31B C32B H32F 109.5 . . ?
H32D C32B H32F 109.5 . . ?
H32E C32B H32F 109.5 . . ?
C31B C33B H33D 109.5 . . ?
C31B C33B H33E 109.5 . . ?
H33D C33B H33E 109.5 . . ?
C31B C33B H33F 109.5 . . ?
H33D C33B H33F 109.5 . . ?
H33E C33B H33F 109.5 . . ?
C36B C34B C35B 108.1(13) . . ?
C36B C34B P2B 122.5(10) . . ?
C35B C34B P2B 110.9(7) . . ?
C36B C34B H34B 104.5 . . ?
C35B C34B H34B 104.5 . . ?
P2B C34B H34B 104.5 . . ?
C34B C35B H35D 109.5 . . ?
C34B C35B H35E 109.5 . . ?
H35D C35B H35E 109.5 . . ?
C34B C35B H35F 109.5 . . ?
H35D C35B H35F 109.5 . . ?
H35E C35B H35F 109.5 . . ?
C34B C36B H36D 109.5 . . ?
C34B C36B H36E 109.5 . . ?
H36D C36B H36E 109.5 . . ?
C34B C36B H36F 109.5 . . ?
H36D C36B H36F 109.5 . . ?
H36E C36B H36F 109.5 . . ?
C37B O1B B1B 123.9(5) . . ?
C38B O2B B2B 121.6(5) . . ?
O1B C37B C39B 106.4(6) . . ?
O1B C37B C38B 114.0(6) . . ?
C39B C37B C38B 114.2(6) . . ?
O1B C37B H37B 107.3 . . ?
C39B C37B H37B 107.3 . . ?
C38B C37B H37B 107.3 . . ?
O2B C38B C45B 106.6(5) . . ?
O2B C38B C37B 113.9(6) . . ?
C45B C38B C37B 114.6(6) . . ?
O2B C38B H38B 107.1 . . ?
C45B C38B H38B 107.1 . . ?
C37B C38B H38B 107.1 . . ?
C40B C39B C44B 117.9(8) . . ?
C40B C39B C37B 120.5(7) . . ?
C44B C39B C37B 121.6(8) . . ?
C39B C40B C41B 120.8(9) . . ?
C39B C40B H40B 119.6 . . ?
C41B C40B H40B 119.6 . . ?
C42B C41B C40B 121.0(12) . . ?
C42B C41B H41B 119.5 . . ?
C40B C41B H41B 119.5 . . ?
C41B C42B C43B 121.4(12) . . ?
C41B C42B H42B 119.3 . . ?
C43B C42B H42B 119.3 . . ?
C42B C43B C44B 120.5(11) . . ?
C42B C43B H43B 119.8 . . ?
C44B C43B H43B 119.8 . . ?
C39B C44B C43B 118.4(11) . . ?
C39B C44B H44B 120.8 . . ?
C43B C44B H44B 120.8 . . ?
C50B C45B C46B 117.7(7) . . ?
C50B C45B C38B 120.9(7) . . ?
C46B C45B C38B 121.3(7) . . ?
C47B C46B C45B 121.1(7) . . ?
C47B C46B H46B 119.4 . . ?
C45B C46B H46B 119.4 . . ?
C48B C47B C46B 119.5(8) . . ?
C48B C47B H47B 120.3 . . ?
C46B C47B H47B 120.3 . . ?
C47B C48B C49B 120.5(8) . . ?
C47B C48B H48B 119.8 . . ?
C49B C48B H48B 119.8 . . ?
C50B C49B C48B 119.6(8) . . ?
C50B C49B H49B 120.2 . . ?
C48B C49B H49B 120.2 . . ?
C49B C50B C45B 121.5(7) . . ?
C49B C50B H50B 119.2 . . ?
C45B C50B H50B 119.2 . . ?
O2E K1 O4E 121(2) . . ?
O2E K1 O1T 85.1(18) . . ?
O4E K1 O1T 107.5(19) . . ?
O2E K1 O3E 63(2) . . ?
O4E K1 O3E 60.5(18) . . ?
O1T K1 O3E 86.8(10) . . ?
O1T K1 O5C 95.2(5) . . ?
O2E K1 O2U 86.2(19) . . ?
O4E K1 O2U 67(2) . . ?
O1T K1 O2U 165.4(5) . . ?
O3E K1 O2U 78.8(11) . . ?
O1T K1 O6C 97.0(7) . . ?
O5C K1 O6C 59.8(10) . . ?
O1T K1 O2T 159.0(2) . . ?
O5C K1 O2T 105.6(5) . . ?
O6C K1 O2T 91.6(7) . . ?
O2E K1 O1E 57.2(18) . . ?
O4E K1 O1E 169(2) . . ?
O1T K1 O1E 83.1(15) . . ?
O3E K1 O1E 119.7(16) . . ?
O2U K1 O1E 101.9(16) . . ?
O1T K1 O1C 80.5(7) . . ?
O5C K1 O1C 117.5(7) . . ?
O6C K1 O1C 59.0(9) . . ?
O2T K1 O1C 87.7(7) . . ?
O1T K1 O3C 80.3(5) . . ?
O5C K1 O3C 118.0(9) . . ?
O6C K1 O3C 176.5(9) . . ?
O2T K1 O3C 91.7(6) . . ?
O1C K1 O3C 122.4(7) . . ?
O2E K1 O5E 169(2) . . ?
O4E K1 O5E 57.3(18) . . ?
O1T K1 O5E 106.3(9) . . ?
O3E K1 O5E 117.6(18) . . ?
O2U K1 O5E 82.8(11) . . ?
O1E K1 O5E 122.3(16) . . ?
C12C O1C C1C 110(3) . . ?
C12C O1C K1 116(3) . . ?
C1C O1C K1 111.8(17) . . ?
C3C O2C C2C 113(2) . . ?
C3C O2C K1 110(2) . . ?
C2C O2C K1 109(2) . . ?
C5C O3C C4C 113(2) . . ?
C5C O3C K1 116.2(14) . . ?
C4C O3C K1 111(2) . . ?
C7C O4C C6C 110(2) . . ?
C7C O4C K1 112.2(19) . . ?
C6C O4C K1 113(2) . . ?
C9C O5C C8C 113(2) . . ?
C9C O5C K1 120.6(17) . . ?
C8C O5C K1 116.8(17) . . ?
C10C O6C C11C 109(3) . . ?
C10C O6C K1 111.9(15) . . ?
C11C O6C K1 113.0(17) . . ?
O1C C1C C2C 110(2) . . ?
O1C C1C H1A 109.7 . . ?
C2C C1C H1A 109.7 . . ?
O1C C1C H1B 109.7 . . ?
C2C C1C H1B 109.7 . . ?
H1A C1C H1B 108.2 . . ?
O2C C2C C1C 111(2) . . ?
O2C C2C H2C 109.5 . . ?
C1C C2C H2C 109.5 . . ?
O2C C2C H2D 109.5 . . ?
C1C C2C H2D 109.5 . . ?
H2C C2C H2D 108.1 . . ?
O2C C3C C4C 108(2) . . ?
O2C C3C H3C 110.1 . . ?
C4C C3C H3C 110.1 . . ?
O2C C3C H3D 110.1 . . ?
C4C C3C H3D 110.1 . . ?
H3C C3C H3D 108.4 . . ?
O3C C4C C3C 110(2) . . ?
O3C C4C H4C 109.6 . . ?
C3C C4C H4C 109.6 . . ?
O3C C4C H4D 109.6 . . ?
C3C C4C H4D 109.6 . . ?
H4C C4C H4D 108.1 . . ?
O3C C5C C6C 109(2) . . ?
O3C C5C H5C 110.0 . . ?
C6C C5C H5C 110.0 . . ?
O3C C5C H5D 110.0 . . ?
C6C C5C H5D 110.0 . . ?
H5C C5C H5D 108.3 . . ?
O4C C6C C5C 109(2) . . ?
O4C C6C H6A 110.0 . . ?
C5C C6C H6A 110.0 . . ?
O4C C6C H6B 110.0 . . ?
C5C C6C H6B 110.0 . . ?
H6A C6C H6B 108.4 . . ?
O4C C7C C8C 112.9(19) . . ?
O4C C7C H7A 109.0 . . ?
C8C C7C H7A 109.0 . . ?
O4C C7C H7B 109.0 . . ?
C8C C7C H7B 109.0 . . ?
H7A C7C H7B 107.8 . . ?
O5C C8C C7C 108.5(17) . . ?
O5C C8C H8C 110.0 . . ?
C7C C8C H8C 110.0 . . ?
O5C C8C H8D 110.0 . . ?
C7C C8C H8D 110.0 . . ?
H8C C8C H8D 108.4 . . ?
O5C C9C C10C 108.1(16) . . ?
O5C C9C H9C 110.1 . . ?
C10C C9C H9C 110.1 . . ?
O5C C9C H9D 110.1 . . ?
C10C C9C H9D 110.1 . . ?
H9C C9C H9D 108.4 . . ?
O6C C10C C9C 108(2) . . ?
O6C C10C H10I 110.1 . . ?
C9C C10C H10I 110.1 . . ?
O6C C10C H10J 110.1 . . ?
C9C C10C H10J 110.1 . . ?
H10I C10C H10J 108.4 . . ?
O6C C11C C12C 109(3) . . ?
O6C C11C H11I 109.9 . . ?
C12C C11C H11I 109.9 . . ?
O6C C11C H11J 109.9 . . ?
C12C C11C H11J 109.9 . . ?
H11I C11C H11J 108.3 . . ?
O1C C12C C11C 104(3) . . ?
O1C C12C H12A 110.9 . . ?
C11C C12C H12A 110.9 . . ?
O1C C12C H12B 110.9 . . ?
C11C C12C H12B 110.9 . . ?
H12A C12C H12B 108.9 . . ?
O1E C1E C2E 106(4) . . ?
O1E C1E H1C 110.6 . . ?
C2E C1E H1C 110.6 . . ?
O1E C1E H1D 110.6 . . ?
C2E C1E H1D 110.6 . . ?
H1C C1E H1D 108.7 . . ?
C1E C2E O2E 105(5) . . ?
C1E C2E H2E 110.8 . . ?
O2E C2E H2E 110.8 . . ?
C1E C2E H2F 110.8 . . ?
O2E C2E H2F 110.8 . . ?
H2E C2E H2F 108.9 . . ?
C4E C3E O2E 110(6) . . ?
C4E C3E K1 85(4) . . ?
O2E C3E K1 43(3) . . ?
C4E C3E H3E 109.6 . . ?
O2E C3E H3E 109.6 . . ?
K1 C3E H3E 152.6 . . ?
C4E C3E H3F 109.6 . . ?
O2E C3E H3F 109.6 . . ?
K1 C3E H3F 87.4 . . ?
H3E C3E H3F 108.1 . . ?
C3E C4E O3E 103(5) . . ?
C3E C4E H4E 111.2 . . ?
O3E C4E H4E 111.2 . . ?
C3E C4E H4F 111.2 . . ?
O3E C4E H4F 111.2 . . ?
H4E C4E H4F 109.1 . . ?
O3E C5E C6E 107(5) . . ?
O3E C5E H5E 110.3 . . ?
C6E C5E H5E 110.3 . . ?
O3E C5E H5F 110.3 . . ?
C6E C5E H5F 110.3 . . ?
H5E C5E H5F 108.6 . . ?
O4E C6E C5E 107(4) . . ?
O4E C6E H6C 110.4 . . ?
C5E C6E H6C 110.4 . . ?
O4E C6E H6D 110.4 . . ?
C5E C6E H6D 110.4 . . ?
H6C C6E H6D 108.6 . . ?
C8E C7E O4E 98(3) . . ?
C8E C7E H7C 112.1 . . ?
O4E C7E H7C 112.1 . . ?
C8E C7E H7D 112.1 . . ?
O4E C7E H7D 112.1 . . ?
H7C C7E H7D 109.8 . . ?
O5E C8E C7E 112(4) . . ?
O5E C8E H8E 109.3 . . ?
C7E C8E H8E 109.3 . . ?
O5E C8E H8F 109.3 . . ?
C7E C8E H8F 109.3 . . ?
H8E C8E H8F 107.9 . . ?
O5E C9E C10E 113(4) . . ?
O5E C9E H9E 109.0 . . ?
C10E C9E H9E 109.0 . . ?
O5E C9E H9F 109.0 . . ?
C10E C9E H9F 109.0 . . ?
H9E C9E H9F 107.8 . . ?
O6E C10E C9E 110(4) . . ?
O6E C10E H10K 109.7 . . ?
C9E C10E H10K 109.7 . . ?
O6E C10E H10L 109.7 . . ?
C9E C10E H10L 109.7 . . ?
H10K C10E H10L 108.2 . . ?
O6E C11E C12E 106(6) . . ?
O6E C11E H11K 110.6 . . ?
C12E C11E H11K 110.6 . . ?
O6E C11E H11L 110.6 . . ?
C12E C11E H11L 110.6 . . ?
H11K C11E H11L 108.8 . . ?
C11E C12E O1E 120(5) . . ?
C11E C12E H12I 107.4 . . ?
O1E C12E H12I 107.4 . . ?
C11E C12E H12J 107.4 . . ?
O1E C12E H12J 107.4 . . ?
H12I C12E H12J 107.0 . . ?
C1E O1E C12E 117(6) . . ?
C1E O1E K1 119(4) . . ?
C12E O1E K1 107(4) . . ?
C2E O2E C3E 108(4) . . ?
C2E O2E K1 126(5) . . ?
C3E O2E K1 113(4) . . ?
C5E O3E C4E 111(5) . . ?
C5E O3E K1 116(3) . . ?
C4E O3E K1 118(4) . . ?
C6E O4E C7E 109(4) . . ?
C6E O4E K1 117(5) . . ?
C7E O4E K1 125(4) . . ?
C8E O5E C9E 112(4) . . ?
C8E O5E K1 113(3) . . ?
C9E O5E K1 120(3) . . ?
C11E O6E C10E 115(6) . . ?
C11E O6E K1 115(4) . . ?
C10E O6E K1 108(3) . . ?
C4T O1T C1T 107.4(5) . . ?
C4T O1T K1 124.5(4) . . ?
C1T O1T K1 127.7(4) . . ?
O1T C1T C2T 105.9(5) . . ?
O1T C1T H1E 110.6 . . ?
C2T C1T H1E 110.6 . . ?
O1T C1T H1F 110.6 . . ?
C2T C1T H1F 110.6 . . ?
H1E C1T H1F 108.7 . . ?
C3T C2T C1T 106.0(4) . . ?
C3T C2T H2G 110.5 . . ?
C1T C2T H2G 110.5 . . ?
C3T C2T H2H 110.5 . . ?
C1T C2T H2H 110.5 . . ?
H2G C2T H2H 108.7 . . ?
C4T C3T C2T 104.7(5) . . ?
C4T C3T H3G 110.8 . . ?
C2T C3T H3G 110.8 . . ?
C4T C3T H3H 110.8 . . ?
C2T C3T H3H 110.8 . . ?
H3G C3T H3H 108.9 . . ?
O1T C4T C3T 104.9(5) . . ?
O1T C4T H4G 110.8 . . ?
C3T C4T H4G 110.8 . . ?
O1T C4T H4H 110.8 . . ?
C3T C4T H4H 110.8 . . ?
H4G C4T H4H 108.8 . . ?
C8T O2T C5T 108.8(5) . . ?
C8T O2T K1 121.8(7) . . ?
C5T O2T K1 126.5(6) . . ?
O2T C5T C6T 105.6(6) . . ?
O2T C5T H5G 110.6 . . ?
C6T C5T H5G 110.6 . . ?
O2T C5T H5H 110.6 . . ?
C6T C5T H5H 110.6 . . ?
H5G C5T H5H 108.7 . . ?
C7T C6T C5T 103.5(6) . . ?
C7T C6T H6E 111.1 . . ?
C5T C6T H6E 111.1 . . ?
C7T C6T H6F 111.1 . . ?
C5T C6T H6F 111.1 . . ?
H6E C6T H6F 109.0 . . ?
C6T C7T C8T 105.7(5) . . ?
C6T C7T H7E 110.6 . . ?
C8T C7T H7E 110.6 . . ?
C6T C7T H7F 110.6 . . ?
C8T C7T H7F 110.6 . . ?
H7E C7T H7F 108.7 . . ?
O2T C8T C7T 107.8(5) . . ?
O2T C8T H8G 110.1 . . ?
C7T C8T H8G 110.1 . . ?
O2T C8T H8H 110.1 . . ?
C7T C8T H8H 110.1 . . ?
H8G C8T H8H 108.5 . . ?
C8U O2U C5U 107.2(9) . . ?
C8U O2U K1 105.6(16) . . ?
C5U O2U K1 114.4(18) . . ?
O2U C5U C6U 103.0(9) . . ?
O2U C5U H5I 111.2 . . ?
C6U C5U H5I 111.2 . . ?
O2U C5U H5J 111.2 . . ?
C6U C5U H5J 111.2 . . ?
H5I C5U H5J 109.1 . . ?
C7U C6U C5U 103.5(8) . . ?
C7U C6U H6G 111.1 . . ?
C5U C6U H6G 111.1 . . ?
C7U C6U H6H 111.1 . . ?
C5U C6U H6H 111.1 . . ?
H6G C6U H6H 109.0 . . ?
C8U C7U C6U 105.6(6) . . ?
C8U C7U H7G 110.6 . . ?
C6U C7U H7G 110.6 . . ?
C8U C7U H7H 110.6 . . ?
C6U C7U H7H 110.6 . . ?
H7G C7U H7H 108.7 . . ?
O2U C8U C7U 106.4(6) . . ?
O2U C8U H8I 110.4 . . ?
C7U C8U H8I 110.4 . . ?
O2U C8U H8J 110.4 . . ?
C7U C8U H8J 110.4 . . ?
H8I C8U H8J 108.6 . . ?
O7C K2 O4T 87.5(4) . . ?
O7C K2 O4U 92.0(10) . . ?
O7C K2 O3T 94.7(3) . . ?
O4T K2 O3T 173.8(5) . . ?
O7C K2 O3U 99.7(9) . . ?
O4U K2 O3U 165.8(13) . . ?
O7C K2 O3V 98.2(8) . . ?
O7C K2 O10C 177.52(18) . . ?
O4T K2 O10C 90.1(4) . . ?
O4U K2 O10C 85.6(10) . . ?
O3T K2 O10C 87.6(3) . . ?
O3U K2 O10C 82.7(9) . . ?
O3V K2 O10C 84.3(8) . . ?
O7C K2 O8C 61.10(14) . . ?
O4T K2 O8C 97.1(4) . . ?
O4U K2 O8C 99.4(11) . . ?
O3T K2 O8C 79.0(3) . . ?
O3U K2 O8C 93.2(7) . . ?
O3V K2 O8C 93.5(6) . . ?
O10C K2 O8C 118.42(15) . . ?
O7C K2 O9C 117.54(15) . . ?
O4T K2 O9C 81.0(4) . . ?
O4U K2 O9C 79.0(11) . . ?
O3T K2 O9C 92.9(3) . . ?
O3U K2 O9C 102.1(9) . . ?
O3V K2 O9C 104.1(7) . . ?
O10C K2 O9C 61.18(16) . . ?
O8C K2 O9C 59.93(14) . . ?
O7C K2 O11C 119.84(14) . . ?
O4T K2 O11C 87.1(4) . . ?
O4U K2 O11C 84.7(11) . . ?
O3T K2 O11C 96.8(3) . . ?
O3U K2 O11C 82.6(7) . . ?
O3V K2 O11C 82.3(6) . . ?
O10C K2 O11C 60.84(15) . . ?
O8C K2 O11C 175.80(17) . . ?
O9C K2 O11C 120.53(15) . . ?
O7C K2 O12C 61.02(14) . . ?
O4T K2 O12C 93.1(4) . . ?
O4U K2 O12C 95.2(11) . . ?
O3T K2 O12C 93.0(3) . . ?
O3U K2 O12C 83.8(8) . . ?
O3V K2 O12C 81.9(7) . . ?
O10C K2 O12C 120.01(15) . . ?
O8C K2 O12C 120.49(14) . . ?
O9C K2 O12C 174.04(17) . . ?
O11C K2 O12C 59.56(14) . . ?
C24C O7C C13C 112.4(5) . . ?
C24C O7C K2 117.1(4) . . ?
C13C O7C K2 114.1(4) . . ?
O7C C13C C14C 109.3(6) . . ?
O7C C13C H13A 109.8 . . ?
C14C C13C H13A 109.8 . . ?
O7C C13C H13B 109.8 . . ?
C14C C13C H13B 109.8 . . ?
H13A C13C H13B 108.3 . . ?
O8C C14C C13C 109.5(6) . . ?
O8C C14C H14A 109.8 . . ?
C13C C14C H14A 109.8 . . ?
O8C C14C H14B 109.8 . . ?
C13C C14C H14B 109.8 . . ?
H14A C14C H14B 108.2 . . ?
C15C O8C C14C 111.4(6) . . ?
C15C O8C K2 117.5(4) . . ?
C14C O8C K2 115.6(4) . . ?
O8C C15C C16C 109.8(7) . . ?
O8C C15C H15C 109.7 . . ?
C16C C15C H15C 109.7 . . ?
O8C C15C H15D 109.7 . . ?
C16C C15C H15D 109.7 . . ?
H15C C15C H15D 108.2 . . ?
O9C C16C C15C 109.1(6) . . ?
O9C C16C H16C 109.9 . . ?
C15C C16C H16C 109.9 . . ?
O9C C16C H16D 109.9 . . ?
C15C C16C H16D 109.9 . . ?
H16C C16C H16D 108.3 . . ?
C16C O9C C17C 112.2(6) . . ?
C16C O9C K2 116.4(4) . . ?
C17C O9C K2 116.0(5) . . ?
O9C C17C C18C 108.5(6) . . ?
O9C C17C H17C 110.0 . . ?
C18C C17C H17C 110.0 . . ?
O9C C17C H17D 110.0 . . ?
C18C C17C H17D 110.0 . . ?
H17C C17C H17D 108.4 . . ?
O10C C18C C17C 109.9(7) . . ?
O10C C18C H18C 109.7 . . ?
C17C C18C H18C 109.7 . . ?
O10C C18C H18D 109.7 . . ?
C17C C18C H18D 109.7 . . ?
H18C C18C H18D 108.2 . . ?
C18C O10C C19C 112.5(6) . . ?
C18C O10C K2 111.0(4) . . ?
C19C O10C K2 115.4(4) . . ?
O10C C19C C20C 108.1(7) . . ?
O10C C19C H19C 110.1 . . ?
C20C C19C H19C 110.1 . . ?
O10C C19C H19D 110.1 . . ?
C20C C19C H19D 110.1 . . ?
H19C C19C H19D 108.4 . . ?
O11C C20C C19C 107.5(7) . . ?
O11C C20C H20G 110.2 . . ?
C19C C20C H20G 110.2 . . ?
O11C C20C H20H 110.2 . . ?
C19C C20C H20H 110.2 . . ?
H20G C20C H20H 108.5 . . ?
C20C O11C C21C 113.4(6) . . ?
C20C O11C K2 109.9(4) . . ?
C21C O11C K2 114.0(4) . . ?
O11C C21C C22C 108.1(6) . . ?
O11C C21C H21G 110.1 . . ?
C22C C21C H21G 110.1 . . ?
O11C C21C H21H 110.1 . . ?
C22C C21C H21H 110.1 . . ?
H21G C21C H21H 108.4 . . ?
O12C C22C C21C 107.5(6) . . ?
O12C C22C H22C 110.2 . . ?
C21C C22C H22C 110.2 . . ?
O12C C22C H22D 110.2 . . ?
C21C C22C H22D 110.2 . . ?
H22C C22C H22D 108.5 . . ?
C22C O12C C23C 111.7(5) . . ?
C22C O12C K2 114.3(4) . . ?
C23C O12C K2 108.7(4) . . ?
O12C C23C C24C 107.1(6) . . ?
O12C C23C H23G 110.3 . . ?
C24C C23C H23G 110.3 . . ?
O12C C23C H23H 110.3 . . ?
C24C C23C H23H 110.3 . . ?
H23G C23C H23H 108.5 . . ?
O7C C24C C23C 109.0(6) . . ?
O7C C24C H24G 109.9 . . ?
C23C C24C H24G 109.9 . . ?
O7C C24C H24H 109.9 . . ?
C23C C24C H24H 109.9 . . ?
H24G C24C H24H 108.3 . . ?
C9T O3T C12T 107.7(7) . . ?
C9T O3T K2 115.0(8) . . ?
C12T O3T K2 122.7(10) . . ?
O3T C9T C10T 106.3(6) . . ?
O3T C9T H9G 110.5 . . ?
C10T C9T H9G 110.5 . . ?
O3T C9T H9H 110.5 . . ?
C10T C9T H9H 110.5 . . ?
H9G C9T H9H 108.7 . . ?
C11T C10T C9T 105.8(5) . . ?
C11T C10T H10C 110.6 . . ?
C9T C10T H10C 110.6 . . ?
C11T C10T H10D 110.6 . . ?
C9T C10T H10D 110.6 . . ?
H10C C10T H10D 108.7 . . ?
C10T C11T C12T 106.3(6) . . ?
C10T C11T H11C 110.5 . . ?
C12T C11T H11C 110.5 . . ?
C10T C11T H11D 110.5 . . ?
C12T C11T H11D 110.5 . . ?
H11C C11T H11D 108.7 . . ?
O3T C12T C11T 106.3(6) . . ?
O3T C12T H12C 110.5 . . ?
C11T C12T H12C 110.5 . . ?
O3T C12T H12D 110.5 . . ?
C11T C12T H12D 110.5 . . ?
H12C C12T H12D 108.7 . . ?
C12U O3U C9U 110.0(6) . . ?
C12U O3U K2 103(3) . . ?
C9U O3U K2 115(2) . . ?
O3U C9U C10U 104.7(8) . . ?
O3U C9U H9I 110.8 . . ?
C10U C9U H9I 110.8 . . ?
O3U C9U H9J 110.8 . . ?
C10U C9U H9J 110.8 . . ?
H9I C9U H9J 108.9 . . ?
C11U C10U C9U 101.4(8) . . ?
C11U C10U H10E 111.5 . . ?
C9U C10U H10E 111.5 . . ?
C11U C10U H10F 111.5 . . ?
C9U C10U H10F 111.5 . . ?
H10E C10U H10F 109.3 . . ?
C12U C11U C10U 102.4(8) . . ?
C12U C11U H11E 111.3 . . ?
C10U C11U H11E 111.3 . . ?
C12U C11U H11F 111.3 . . ?
C10U C11U H11F 111.3 . . ?
H11E C11U H11F 109.2 . . ?
O3U C12U C11U 106.7(7) . . ?
O3U C12U H12E 110.4 . . ?
C11U C12U H12E 110.4 . . ?
O3U C12U H12F 110.4 . . ?
C11U C12U H12F 110.4 . . ?
H12E C12U H12F 108.6 . . ?
C9V O3V C12V 109.2(7) . . ?
C9V O3V K2 117(2) . . ?
C12V O3V K2 115(2) . . ?
O3V C9V C10V 107.4(6) . . ?
O3V C9V H9K 110.2 . . ?
C10V C9V H9K 110.2 . . ?
O3V C9V H9L 110.2 . . ?
C10V C9V H9L 110.2 . . ?
H9K C9V H9L 108.5 . . ?
C9V C10V C11V 103.9(8) . . ?
C9V C10V H10G 111.0 . . ?
C11V C10V H10G 111.0 . . ?
C9V C10V H10H 111.0 . . ?
C11V C10V H10H 111.0 . . ?
H10G C10V H10H 109.0 . . ?
C10V C11V C12V 101.9(8) . . ?
C10V C11V H11G 111.4 . . ?
C12V C11V H11G 111.4 . . ?
C10V C11V H11H 111.4 . . ?
C12V C11V H11H 111.4 . . ?
H11G C11V H11H 109.3 . . ?
O3V C12V C11V 104.0(9) . . ?
O3V C12V H12G 111.0 . . ?
C11V C12V H12G 111.0 . . ?
O3V C12V H12H 111.0 . . ?
C11V C12V H12H 111.0 . . ?
H12G C12V H12H 109.0 . . ?
C13T O4T C16T 110.2(5) . . ?
C13T O4T K2 120.9(10) . . ?
C16T O4T K2 121.4(10) . . ?
O4T C13T C14T 104.7(6) . . ?
O4T C13T H13C 110.8 . . ?
C14T C13T H13C 110.8 . . ?
O4T C13T H13D 110.8 . . ?
C14T C13T H13D 110.8 . . ?
H13C C13T H13D 108.9 . . ?
C15T C14T C13T 100.4(6) . . ?
C15T C14T H14C 111.7 . . ?
C13T C14T H14C 111.7 . . ?
C15T C14T H14D 111.7 . . ?
C13T C14T H14D 111.7 . . ?
H14C C14T H14D 109.5 . . ?
C16T C15T C14T 101.5(6) . . ?
C16T C15T H15E 111.5 . . ?
C14T C15T H15E 111.5 . . ?
C16T C15T H15F 111.5 . . ?
C14T C15T H15F 111.5 . . ?
H15E C15T H15F 109.3 . . ?
O4T C16T C15T 105.8(5) . . ?
O4T C16T H16E 110.6 . . ?
C15T C16T H16E 110.6 . . ?
O4T C16T H16F 110.6 . . ?
C15T C16T H16F 110.6 . . ?
H16E C16T H16F 108.7 . . ?
C13U O4U C16U 110.2(6) . . ?
C13U O4U K2 111(2) . . ?
C16U O4U K2 133(3) . . ?
O4U C13U C14U 106.2(7) . . ?
O4U C13U H13E 110.5 . . ?
C14U C13U H13E 110.5 . . ?
O4U C13U H13F 110.5 . . ?
C14U C13U H13F 110.5 . . ?
H13E C13U H13F 108.7 . . ?
C13U C14U C15U 101.5(9) . . ?
C13U C14U H14E 111.5 . . ?
C15U C14U H14E 111.5 . . ?
C13U C14U H14F 111.5 . . ?
C15U C14U H14F 111.5 . . ?
H14E C14U H14F 109.3 . . ?
C14U C15U C16U 101.2(8) . . ?
C14U C15U H15G 111.5 . . ?
C16U C15U H15G 111.5 . . ?
C14U C15U H15H 111.5 . . ?
C16U C15U H15H 111.5 . . ?
H15G C15U H15H 109.3 . . ?
O4U C16U C15U 105.3(8) . . ?
O4U C16U H16G 110.7 . . ?
C15U C16U H16G 110.7 . . ?
O4U C16U H16H 110.7 . . ?
C15U C16U H16H 110.7 . . ?
H16G C16U H16H 108.8 . . ?
C2H C1H C6H 120.0 . . ?
C2H C1H H1G 120.0 . . ?
C6H C1H H1G 120.0 . . ?
C3H C2H C1H 120.0 . . ?
C3H C2H H2I 120.0 . . ?
C1H C2H H2I 120.0 . . ?
C4H C3H C2H 120.0 . . ?
C4H C3H H3I 120.0 . . ?
C2H C3H H3I 120.0 . . ?
C3H C4H C5H 120.0 . . ?
C3H C4H H4I 120.0 . . ?
C5H C4H H4I 120.0 . . ?
C4H C5H C6H 120.0 . . ?
C4H C5H H5K 120.0 . . ?
C6H C5H H5K 120.0 . . ?
C5H C6H C1H 120.0 . . ?
C5H C6H H6I 120.0 . . ?
C1H C6H H6I 120.0 . . ?
C1X O1X C4X 106.4(8) . . ?
O1X C1X C2X 107.1(6) . . ?
O1X C1X H1H 110.3 . . ?
C2X C1X H1H 110.3 . . ?
O1X C1X H1I 110.3 . . ?
C2X C1X H1I 110.3 . . ?
H1H C1X H1I 108.5 . . ?
C1X C2X C3X 105.3(6) . . ?
C1X C2X H2J 110.7 . . ?
C3X C2X H2J 110.7 . . ?
C1X C2X H2K 110.7 . . ?
C3X C2X H2K 110.7 . . ?
H2J C2X H2K 108.8 . . ?
C2X C3X C4X 102.9(7) . . ?
C2X C3X H3J 111.2 . . ?
C4X C3X H3J 111.2 . . ?
C2X C3X H3K 111.2 . . ?
C4X C3X H3K 111.2 . . ?
H3J C3X H3K 109.1 . . ?
O1X C4X C3X 103.3(8) . . ?
O1X C4X H4J 111.1 . . ?
C3X C4X H4J 111.1 . . ?
O1X C4X H4K 111.1 . . ?
C3X C4X H4K 111.1 . . ?
H4J C4X H4K 109.1 . . ?
C1Y O1Y C4Y 109.8(5) . . ?
O1Y C1Y C2Y 106.6(6) . . ?
O1Y C1Y H1J 110.4 . . ?
C2Y C1Y H1J 110.4 . . ?
O1Y C1Y H1K 110.4 . . ?
C2Y C1Y H1K 110.4 . . ?
H1J C1Y H1K 108.6 . . ?
C1Y C2Y C3Y 102.2(7) . . ?
C1Y C2Y H2L 111.3 . . ?
C3Y C2Y H2L 111.3 . . ?
C1Y C2Y H2M 111.3 . . ?
C3Y C2Y H2M 111.3 . . ?
H2L C2Y H2M 109.2 . . ?
C2Y C3Y C4Y 101.3(7) . . ?
C2Y C3Y H3L 111.5 . . ?
C4Y C3Y H3L 111.5 . . ?
C2Y C3Y H3M 111.5 . . ?
C4Y C3Y H3M 111.5 . . ?
H3L C3Y H3M 109.3 . . ?
O1Y C4Y C3Y 105.7(6) . . ?
O1Y C4Y H4L 110.6 . . ?
C3Y C4Y H4L 110.6 . . ?
O1Y C4Y H4M 110.6 . . ?
C3Y C4Y H4M 110.6 . . ?
H4L C4Y H4M 108.7 . . ?
C1W O1W C4W 106.6(9) . . ?
O1W C1W C2W 104.1(8) . . ?
O1W C1W H1L 110.9 . . ?
C2W C1W H1L 110.9 . . ?
O1W C1W H1M 110.9 . . ?
C2W C1W H1M 110.9 . . ?
H1L C1W H1M 109.0 . . ?
C3W C2W C1W 104.4(7) . . ?
C3W C2W H2N 110.9 . . ?
C1W C2W H2N 110.9 . . ?
C3W C2W H2O 110.9 . . ?
C1W C2W H2O 110.9 . . ?
H2N C2W H2O 108.9 . . ?
C2W C3W C4W 105.7(5) . . ?
C2W C3W H3N 110.6 . . ?
C4W C3W H3N 110.6 . . ?
C2W C3W H3O 110.6 . . ?
C4W C3W H3O 110.6 . . ?
H3N C3W H3O 108.7 . . ?
O1W C4W C3W 106.6(7) . . ?
O1W C4W H4O 110.4 . . ?
C3W C4W H4O 110.4 . . ?
O1W C4W H4P 110.4 . . ?
C3W C4W H4P 110.4 . . ?
H4O C4W H4P 108.6 . . ?
C4Q O1Q C1Q 110.0(7) . . ?
O1Q C1Q C2Q 106.8(6) . . ?
O1Q C1Q H1O 110.4 . . ?
C2Q C1Q H1O 110.4 . . ?
O1Q C1Q H1P 110.4 . . ?
C2Q C1Q H1P 110.4 . . ?
H1O C1Q H1P 108.6 . . ?
C1Q C2Q C3Q 103.1(8) . . ?
C1Q C2Q H2P 111.2 . . ?
C3Q C2Q H2P 111.2 . . ?
C1Q C2Q H2Q 111.2 . . ?
C3Q C2Q H2Q 111.2 . . ?
H2P C2Q H2Q 109.1 . . ?
C2Q C3Q C4Q 101.5(8) . . ?
C2Q C3Q H3P 111.5 . . ?
C4Q C3Q H3P 111.5 . . ?
C2Q C3Q H3Q 111.5 . . ?
C4Q C3Q H3Q 111.5 . . ?
H3P C3Q H3Q 109.3 . . ?
O1Q C4Q C3Q 104.6(8) . . ?
O1Q C4Q H4Q 110.8 . . ?
C3Q C4Q H4Q 110.8 . . ?
O1Q C4Q H4R 110.8 . . ?
C3Q C4Q H4R 110.8 . . ?
H4Q C4Q H4R 108.9 . . ?
C4R O1R C1R 109.3(8) . . ?
O1R C1R C2R 104.3(9) . . ?
O1R C1R H1Q 110.9 . . ?
C2R C1R H1Q 110.9 . . ?
O1R C1R H1R 110.9 . . ?
C2R C1R H1R 110.9 . . ?
H1Q C1R H1R 108.9 . . ?
C3R C2R C1R 102.1(9) . . ?
C3R C2R H2R 111.4 . . ?
C1R C2R H2R 111.4 . . ?
C3R C2R H2S 111.4 . . ?
C1R C2R H2S 111.4 . . ?
H2R C2R H2S 109.2 . . ?
C4R C3R C2R 104.0(8) . . ?
C4R C3R H3R 110.9 . . ?
C2R C3R H3R 110.9 . . ?
C4R C3R H3S 110.9 . . ?
C2R C3R H3S 110.9 . . ?
H3R C3R H3S 109.0 . . ?
O1R C4R C3R 107.6(6) . . ?
O1R C4R H4S 110.2 . . ?
C3R C4R H4S 110.2 . . ?
O1R C4R H4T 110.2 . . ?
C3R C4R H4T 110.2 . . ?
H4S C4R H4T 108.5 . . ?
C2S C1S H1S 109.5 . . ?
C2S C1S H1T 109.5 . . ?
H1S C1S H1T 109.5 . . ?
C2S C1S H1U 109.5 . . ?
H1S C1S H1U 109.5 . . ?
H1T C1S H1U 109.5 . . ?
C1S C2S C3S 110.0(10) . . ?
C1S C2S H2T 109.7 . . ?
C3S C2S H2T 109.7 . . ?
C1S C2S H2U 109.7 . . ?
C3S C2S H2U 109.7 . . ?
H2T C2S H2U 108.2 . . ?
C4S C3S C2S 109.3(10) . . ?
C4S C3S H3T 109.8 . . ?
C2S C3S H3T 109.8 . . ?
C4S C3S H3U 109.8 . . ?
C2S C3S H3U 109.8 . . ?
H3T C3S H3U 108.3 . . ?
C3S C4S C5S 109.8(10) . . ?
C3S C4S H4U 109.7 . . ?
C5S C4S H4U 109.7 . . ?
C3S C4S H4V 109.7 . . ?
C5S C4S H4V 109.7 . . ?
H4U C4S H4V 108.2 . . ?
C4S C5S C6S 109.2(10) . . ?
C4S C5S H5L 109.8 . . ?
C6S C5S H5L 109.8 . . ?
C4S C5S H5M 109.8 . . ?
C6S C5S H5M 109.8 . . ?
H5L C5S H5M 108.3 . . ?
C5S C6S H6J 109.5 . . ?
C5S C6S H6K 109.5 . . ?
H6J C6S H6K 109.5 . . ?
C5S C6S H6L 109.5 . . ?
H6J C6S H6L 109.5 . . ?
H6K C6S H6L 109.5 . . ?
C8S C7S H7I 109.5 . . ?
C8S C7S H7J 109.5 . . ?
H7I C7S H7J 109.5 . . ?
C8S C7S H7K 109.5 . . ?
H7I C7S H7K 109.5 . . ?
H7J C7S H7K 109.5 . . ?
C7S C8S C9S 109.3(10) . . ?
C7S C8S H8K 109.8 . . ?
C9S C8S H8K 109.8 . . ?
C7S C8S H8L 109.8 . . ?
C9S C8S H8L 109.8 . . ?
H8K C8S H8L 108.3 . . ?
C10S C9S C8S 109.4(10) . . ?
C10S C9S H9M 109.8 . . ?
C8S C9S H9M 109.8 . . ?
C10S C9S H9N 109.8 . . ?
C8S C9S H9N 109.8 . . ?
H9M C9S H9N 108.2 . . ?
C9S C10S C11S 109.6(10) . . ?
C9S C10S H10M 109.8 . . ?
C11S C10S H10M 109.8 . . ?
C9S C10S H10N 109.8 . . ?
C11S C10S H10N 109.8 . . ?
H10M C10S H10N 108.2 . . ?
C12S C11S C10S 109.4(10) . . ?
C12S C11S H11M 109.8 . . ?
C10S C11S H11M 109.8 . . ?
C12S C11S H11N 109.8 . . ?
C10S C11S H11N 109.8 . . ?
H11M C11S H11N 108.2 . . ?
C11S C12S H12K 109.5 . . ?
C11S C12S H12L 109.5 . . ?
H12K C12S H12L 109.5 . . ?
C11S C12S H12M 109.5 . . ?
H12K C12S H12M 109.5 . . ?
H12L C12S H12M 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
Au1A P1A 2.3023(15) . ?
Au1A P2A 2.3025(16) . ?
B1A O1A 1.512(8) . ?
B1A C1A 1.622(8) . ?
B1A C13A 1.647(8) . ?
B1A C12A 1.648(8) . ?
C1A C2A 1.413(8) . ?
C1A C6A 1.416(8) . ?
C2A C3A 1.395(8) . ?
C2A H2A 0.9500 . ?
C3A C4A 1.378(9) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.387(9) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.412(8) . ?
C5A H5A 0.9500 . ?
C6A B2A 1.637(8) . ?
B2A O2A 1.520(8) . ?
B2A C7A 1.639(9) . ?
B2A C25A 1.642(9) . ?
C7A C8A 1.404(8) . ?
C7A C12A 1.420(8) . ?
C8A C9A 1.384(8) . ?
C8A H8A 0.9500 . ?
C9A C10A 1.386(9) . ?
C9A H9A 0.9500 . ?
C10A C11A 1.382(8) . ?
C10A H10A 0.9500 . ?
C11A C12A 1.412(8) . ?
C11A H11A 0.9500 . ?
C13A C18A 1.396(8) . ?
C13A C14A 1.424(8) . ?
C14A C15A 1.396(8) . ?
C14A P1A 1.821(6) . ?
C15A C16A 1.385(8) . ?
C15A H15A 0.9500 . ?
C16A C17A 1.384(8) . ?
C16A H16A 0.9500 . ?
C17A C18A 1.380(8) . ?
C17A H17A 0.9500 . ?
C18A H18A 0.9500 . ?
P1A C22A 1.839(6) . ?
P1A C19A 1.856(6) . ?
C19A C21A 1.533(9) . ?
C19A C20A 1.538(9) . ?
C19A H19A 1.0000 . ?
C20A H20A 0.9800 . ?
C20A H20B 0.9800 . ?
C20A H20C 0.9800 . ?
C21A H21A 0.9800 . ?
C21A H21B 0.9800 . ?
C21A H21C 0.9800 . ?
C22A C23A 1.532(9) . ?
C22A C24A 1.541(9) . ?
C22A H22A 1.0000 . ?
C23A H23A 0.9800 . ?
C23A H23B 0.9800 . ?
C23A H23C 0.9800 . ?
C24A H24A 0.9800 . ?
C24A H24B 0.9800 . ?
C24A H24C 0.9800 . ?
C25A C30A 1.404(8) . ?
C25A C26A 1.413(9) . ?
C26A C27A 1.396(9) . ?
C26A P2A 1.829(6) . ?
C27A C28A 1.378(9) . ?
C27A H27A 0.9500 . ?
C28A C29A 1.380(10) . ?
C28A H28A 0.9500 . ?
C29A C30A 1.384(9) . ?
C29A H29A 0.9500 . ?
C30A H30A 0.9500 . ?
P2A C31A 1.853(7) . ?
P2A C34A 1.865(7) . ?
C31A C32A 1.514(10) . ?
C31A C33A 1.537(9) . ?
C31A H31A 1.0000 . ?
C32A H32A 0.9800 . ?
C32A H32B 0.9800 . ?
C32A H32C 0.9800 . ?
C33A H33A 0.9800 . ?
C33A H33B 0.9800 . ?
C33A H33C 0.9800 . ?
C34A C36A 1.519(9) . ?
C34A C35A 1.530(10) . ?
C34A H34A 1.0000 . ?
C35A H35A 0.9800 . ?
C35A H35B 0.9800 . ?
C35A H35C 0.9800 . ?
C36A H36A 0.9800 . ?
C36A H36B 0.9800 . ?
C36A H36C 0.9800 . ?
O1A C37A 1.400(7) . ?
O2A C38A 1.407(7) . ?
C37A C39A 1.525(9) . ?
C37A C38A 1.575(8) . ?
C37A H37A 1.0000 . ?
C38A C45A 1.519(8) . ?
C38A H38A 1.0000 . ?
C39A C40A 1.379(9) . ?
C39A C44A 1.395(9) . ?
C40A C41A 1.383(9) . ?
C40A H40A 0.9500 . ?
C41A C42A 1.384(10) . ?
C41A H41A 0.9500 . ?
C42A C43A 1.382(11) . ?
C42A H42A 0.9500 . ?
C43A C44A 1.397(10) . ?
C43A H43A 0.9500 . ?
C44A H44A 0.9500 . ?
C45A C46A 1.372(10) . ?
C45A C50A 1.386(10) . ?
C46A C47A 1.386(11) . ?
C46A H46A 0.9500 . ?
C47A C48A 1.378(14) . ?
C47A H47A 0.9500 . ?
C48A C49A 1.350(13) . ?
C48A H48A 0.9500 . ?
C49A C50A 1.397(10) . ?
C49A H49A 0.9500 . ?
C50A H50A 0.9500 . ?
Au1B P2B 2.306(2) . ?
Au1B P1B 2.312(2) . ?
B1B O1B 1.512(10) . ?
B1B C1B 1.633(11) . ?
B1B C12B 1.636(11) . ?
B1B C13B 1.645(9) . ?
C1B C2B 1.408(10) . ?
C1B C6B 1.434(9) . ?
C2B C3B 1.367(11) . ?
C2B H2B 0.9500 . ?
C3B C4B 1.413(11) . ?
C3B H3B 0.9500 . ?
C4B C5B 1.363(11) . ?
C4B H4B 0.9500 . ?
C5B C6B 1.386(10) . ?
C5B H5B 0.9500 . ?
C6B B2B 1.632(11) . ?
B2B O2B 1.517(10) . ?
B2B C7B 1.625(11) . ?
B2B C25B 1.656(9) . ?
C7B C8B 1.408(10) . ?
C7B C12B 1.437(9) . ?
C8B C9B 1.374(12) . ?
C8B H8B 0.9500 . ?
C9B C10B 1.379(12) . ?
C9B H9B 0.9500 . ?
C10B C11B 1.379(11) . ?
C10B H10B 0.9500 . ?
C11B C12B 1.401(10) . ?
C11B H11B 0.9500 . ?
C13B C18B 1.400(9) . ?
C13B C14B 1.420(10) . ?
C14B C15B 1.408(10) . ?
C14B P1B 1.824(8) . ?
C15B C16B 1.357(11) . ?
C15B H15B 0.9500 . ?
C16B C17B 1.364(11) . ?
C16B H16B 0.9500 . ?
C17B C18B 1.386(9) . ?
C17B H17B 0.9500 . ?
C18B H18B 0.9500 . ?
P1B C22B 1.795(15) . ?
P1B C19B 1.927(13) . ?
C19B C20B 1.504(14) . ?
C19B C21B 1.527(15) . ?
C19B H19B 1.0000 . ?
C20B H20D 0.9800 . ?
C20B H20E 0.9800 . ?
C20B H20F 0.9800 . ?
C21B H21D 0.9800 . ?
C21B H21E 0.9800 . ?
C21B H21F 0.9800 . ?
C22B C23B 1.52(2) . ?
C22B C24B 1.602(18) . ?
C22B H22B 1.0000 . ?
C23B H23D 0.9800 . ?
C23B H23E 0.9800 . ?
C23B H23F 0.9800 . ?
C24B H24D 0.9800 . ?
C24B H24E 0.9800 . ?
C24B H24F 0.9800 . ?
C25B C30B 1.411(10) . ?
C25B C26B 1.417(11) . ?
C26B C27B 1.407(10) . ?
C26B P2B 1.845(8) . ?
C27B C28B 1.371(11) . ?
C27B H27B 0.9500 . ?
C28B C29B 1.376(11) . ?
C28B H28B 0.9500 . ?
C29B C30B 1.403(9) . ?
C29B H29B 0.9500 . ?
C30B H30B 0.9500 . ?
P2B C31B 1.822(12) . ?
P2B C34B 1.836(12) . ?
C31B C33B 1.554(14) . ?
C31B C32B 1.576(17) . ?
C31B H31B 1.0000 . ?
C32B H32D 0.9800 . ?
C32B H32E 0.9800 . ?
C32B H32F 0.9800 . ?
C33B H33D 0.9800 . ?
C33B H33E 0.9800 . ?
C33B H33F 0.9800 . ?
C34B C36B 1.444(17) . ?
C34B C35B 1.617(16) . ?
C34B H34B 1.0000 . ?
C35B H35D 0.9800 . ?
C35B H35E 0.9800 . ?
C35B H35F 0.9800 . ?
C36B H36D 0.9800 . ?
C36B H36E 0.9800 . ?
C36B H36F 0.9800 . ?
O1B C37B 1.395(8) . ?
O2B C38B 1.386(8) . ?
C37B C39B 1.493(10) . ?
C37B C38B 1.570(9) . ?
C37B H37B 1.0000 . ?
C38B C45B 1.530(10) . ?
C38B H38B 1.0000 . ?
C39B C40B 1.390(11) . ?
C39B C44B 1.405(11) . ?
C40B C41B 1.395(12) . ?
C40B H40B 0.9500 . ?
C41B C42B 1.312(17) . ?
C41B H41B 0.9500 . ?
C42B C43B 1.353(19) . ?
C42B H42B 0.9500 . ?
C43B C44B 1.427(16) . ?
C43B H43B 0.9500 . ?
C44B H44B 0.9500 . ?
C45B C50B 1.393(10) . ?
C45B C46B 1.421(11) . ?
C46B C47B 1.403(11) . ?
C46B H46B 0.9500 . ?
C47B C48B 1.371(12) . ?
C47B H47B 0.9500 . ?
C48B C49B 1.416(12) . ?
C48B H48B 0.9500 . ?
C49B C50B 1.386(10) . ?
C49B H49B 0.9500 . ?
C50B H50B 0.9500 . ?
K1 O2E 2.59(5) . ?
K1 O4E 2.66(8) . ?
K1 O1T 2.692(5) . ?
K1 O3E 2.71(7) . ?
K1 O5C 2.74(3) . ?
K1 O2U 2.741(11) . ?
K1 O6C 2.77(3) . ?
K1 O2T 2.775(7) . ?
K1 O1E 2.79(8) . ?
K1 O1C 2.81(4) . ?
K1 O3C 2.81(3) . ?
K1 O5E 2.82(6) . ?
O1C C12C 1.29(5) . ?
O1C C1C 1.43(3) . ?
O2C C3C 1.38(5) . ?
O2C C2C 1.42(4) . ?
O3C C5C 1.41(3) . ?
O3C C4C 1.41(4) . ?
O4C C7C 1.38(4) . ?
O4C C6C 1.45(2) . ?
O5C C9C 1.42(3) . ?
O5C C8C 1.45(3) . ?
O6C C10C 1.43(4) . ?
O6C C11C 1.47(5) . ?
C1C C2C 1.505(12) . ?
C1C H1A 0.9900 . ?
C1C H1B 0.9900 . ?
C2C H2C 0.9900 . ?
C2C H2D 0.9900 . ?
C3C C4C 1.504(12) . ?
C3C H3C 0.9900 . ?
C3C H3D 0.9900 . ?
C4C H4C 0.9900 . ?
C4C H4D 0.9900 . ?
C5C C6C 1.508(13) . ?
C5C H5C 0.9900 . ?
C5C H5D 0.9900 . ?
C6C H6A 0.9900 . ?
C6C H6B 0.9900 . ?
C7C C8C 1.504(12) . ?
C7C H7A 0.9900 . ?
C7C H7B 0.9900 . ?
C8C H8C 0.9900 . ?
C8C H8D 0.9900 . ?
C9C C10C 1.507(12) . ?
C9C H9C 0.9900 . ?
C9C H9D 0.9900 . ?
C10C H10I 0.9900 . ?
C10C H10J 0.9900 . ?
C11C C12C 1.509(12) . ?
C11C H11I 0.9900 . ?
C11C H11J 0.9900 . ?
C12C H12A 0.9900 . ?
C12C H12B 0.9900 . ?
C1E O1E 1.43(5) . ?
C1E C2E 1.46(2) . ?
C1E H1C 0.9900 . ?
C1E H1D 0.9900 . ?
C2E O2E 1.49(8) . ?
C2E H2E 0.9900 . ?
C2E H2F 0.9900 . ?
C3E C4E 1.46(2) . ?
C3E O2E 1.53(10) . ?
C3E H3E 0.9900 . ?
C3E H3F 0.9900 . ?
C4E O3E 1.50(10) . ?
C4E H4E 0.9900 . ?
C4E H4F 0.9900 . ?
C5E O3E 1.42(7) . ?
C5E C6E 1.46(2) . ?
C5E H5E 0.9900 . ?
C5E H5F 0.9900 . ?
C6E O4E 1.42(5) . ?
C6E H6C 0.9900 . ?
C6E H6D 0.9900 . ?
C7E C8E 1.46(2) . ?
C7E O4E 1.53(8) . ?
C7E H7C 0.9900 . ?
C7E H7D 0.9900 . ?
C8E O5E 1.35(7) . ?
C8E H8E 0.9900 . ?
C8E H8F 0.9900 . ?
C9E O5E 1.38(7) . ?
C9E C10E 1.46(2) . ?
C9E H9E 0.9900 . ?
C9E H9F 0.9900 . ?
C10E O6E 1.45(8) . ?
C10E H10K 0.9900 . ?
C10E H10L 0.9900 . ?
C11E O6E 1.34(11) . ?
C11E C12E 1.46(2) . ?
C11E H11K 0.9900 . ?
C11E H11L 0.9900 . ?
C12E O1E 1.71(9) . ?
C12E H12I 0.9900 . ?
C12E H12J 0.9900 . ?
O1T C4T 1.436(7) . ?
O1T C1T 1.436(7) . ?
C1T C2T 1.508(7) . ?
C1T H1E 0.9900 . ?
C1T H1F 0.9900 . ?
C2T C3T 1.505(8) . ?
C2T H2G 0.9900 . ?
C2T H2H 0.9900 . ?
C3T C4T 1.505(8) . ?
C3T H3G 0.9900 . ?
C3T H3H 0.9900 . ?
C4T H4G 0.9900 . ?
C4T H4H 0.9900 . ?
O2T C8T 1.425(8) . ?
O2T C5T 1.443(8) . ?
C5T C6T 1.518(9) . ?
C5T H5G 0.9900 . ?
C5T H5H 0.9900 . ?
C6T C7T 1.501(9) . ?
C6T H6E 0.9900 . ?
C6T H6F 0.9900 . ?
C7T C8T 1.509(9) . ?
C7T H7E 0.9900 . ?
C7T H7F 0.9900 . ?
C8T H8G 0.9900 . ?
C8T H8H 0.9900 . ?
O2U C8U 1.440(9) . ?
O2U C5U 1.447(10) . ?
C5U C6U 1.527(10) . ?
C5U H5I 0.9900 . ?
C5U H5J 0.9900 . ?
C6U C7U 1.512(9) . ?
C6U H6G 0.9900 . ?
C6U H6H 0.9900 . ?
C7U C8U 1.510(9) . ?
C7U H7G 0.9900 . ?
C7U H7H 0.9900 . ?
C8U H8I 0.9900 . ?
C8U H8J 0.9900 . ?
K2 O7C 2.729(4) . ?
K2 O4T 2.733(6) . ?
K2 O4U 2.743(8) . ?
K2 O3T 2.751(7) . ?
K2 O3U 2.756(9) . ?
K2 O3V 2.757(9) . ?
K2 O10C 2.765(5) . ?
K2 O8C 2.779(5) . ?
K2 O9C 2.786(5) . ?
K2 O11C 2.813(5) . ?
K2 O12C 2.841(5) . ?
O7C C24C 1.419(8) . ?
O7C C13C 1.422(8) . ?
C13C C14C 1.484(10) . ?
C13C H13A 0.9900 . ?
C13C H13B 0.9900 . ?
C14C O8C 1.426(8) . ?
C14C H14A 0.9900 . ?
C14C H14B 0.9900 . ?
O8C C15C 1.425(9) . ?
C15C C16C 1.498(11) . ?
C15C H15C 0.9900 . ?
C15C H15D 0.9900 . ?
C16C O9C 1.419(9) . ?
C16C H16C 0.9900 . ?
C16C H16D 0.9900 . ?
O9C C17C 1.434(9) . ?
C17C C18C 1.500(11) . ?
C17C H17C 0.9900 . ?
C17C H17D 0.9900 . ?
C18C O10C 1.405(10) . ?
C18C H18C 0.9900 . ?
C18C H18D 0.9900 . ?
O10C C19C 1.445(9) . ?
C19C C20C 1.481(13) . ?
C19C H19C 0.9900 . ?
C19C H19D 0.9900 . ?
C20C O11C 1.421(9) . ?
C20C H20G 0.9900 . ?
C20C H20H 0.9900 . ?
O11C C21C 1.437(9) . ?
C21C C22C 1.480(11) . ?
C21C H21G 0.9900 . ?
C21C H21H 0.9900 . ?
C22C O12C 1.416(8) . ?
C22C H22C 0.9900 . ?
C22C H22D 0.9900 . ?
O12C C23C 1.419(8) . ?
C23C C24C 1.509(10) . ?
C23C H23G 0.9900 . ?
C23C H23H 0.9900 . ?
C24C H24G 0.9900 . ?
C24C H24H 0.9900 . ?
O3T C9T 1.439(9) . ?
O3T C12T 1.442(9) . ?
C9T C10T 1.512(9) . ?
C9T H9G 0.9900 . ?
C9T H9H 0.9900 . ?
C10T C11T 1.491(9) . ?
C10T H10C 0.9900 . ?
C10T H10D 0.9900 . ?
C11T C12T 1.506(9) . ?
C11T H11C 0.9900 . ?
C11T H11D 0.9900 . ?
C12T H12C 0.9900 . ?
C12T H12D 0.9900 . ?
O3U C12U 1.432(9) . ?
O3U C9U 1.438(9) . ?
C9U C10U 1.532(10) . ?
C9U H9I 0.9900 . ?
C9U H9J 0.9900 . ?
C10U C11U 1.526(10) . ?
C10U H10E 0.9900 . ?
C10U H10F 0.9900 . ?
C11U C12U 1.522(10) . ?
C11U H11E 0.9900 . ?
C11U H11F 0.9900 . ?
C12U H12E 0.9900 . ?
C12U H12F 0.9900 . ?
O3V C9V 1.432(9) . ?
O3V C12V 1.445(10) . ?
C9V C10V 1.516(9) . ?
C9V H9K 0.9900 . ?
C9V H9L 0.9900 . ?
C10V C11V 1.521(10) . ?
C10V H10G 0.9900 . ?
C10V H10H 0.9900 . ?
C11V C12V 1.528(10) . ?
C11V H11G 0.9900 . ?
C11V H11H 0.9900 . ?
C12V H12G 0.9900 . ?
C12V H12H 0.9900 . ?
O4T C13T 1.432(8) . ?
O4T C16T 1.434(8) . ?
C13T C14T 1.533(9) . ?
C13T H13C 0.9900 . ?
C13T H13D 0.9900 . ?
C14T C15T 1.531(9) . ?
C14T H14C 0.9900 . ?
C14T H14D 0.9900 . ?
C15T C16T 1.529(9) . ?
C15T H15E 0.9900 . ?
C15T H15F 0.9900 . ?
C16T H16E 0.9900 . ?
C16T H16F 0.9900 . ?
O4U C13U 1.431(9) . ?
O4U C16U 1.436(9) . ?
C13U C14U 1.527(10) . ?
C13U H13E 0.9900 . ?
C13U H13F 0.9900 . ?
C14U C15U 1.531(10) . ?
C14U H14E 0.9900 . ?
C14U H14F 0.9900 . ?
C15U C16U 1.531(10) . ?
C15U H15G 0.9900 . ?
C15U H15H 0.9900 . ?
C16U H16G 0.9900 . ?
C16U H16H 0.9900 . ?
C1H C2H 1.3900 . ?
C1H C6H 1.3900 . ?
C1H H1G 0.9500 . ?
C2H C3H 1.3900 . ?
C2H H2I 0.9500 . ?
C3H C4H 1.3900 . ?
C3H H3I 0.9500 . ?
C4H C5H 1.3900 . ?
C4H H4I 0.9500 . ?
C5H C6H 1.3900 . ?
C5H H5K 0.9500 . ?
C6H H6I 0.9500 . ?
O1X C1X 1.440(9) . ?
O1X C4X 1.460(9) . ?
C1X C2X 1.513(9) . ?
C1X H1H 0.9900 . ?
C1X H1I 0.9900 . ?
C2X C3X 1.513(9) . ?
C2X H2J 0.9900 . ?
C2X H2K 0.9900 . ?
C3X C4X 1.519(10) . ?
C3X H3J 0.9900 . ?
C3X H3K 0.9900 . ?
C4X H4J 0.9900 . ?
C4X H4K 0.9900 . ?
O1Y C1Y 1.434(8) . ?
O1Y C4Y 1.436(9) . ?
C1Y C2Y 1.521(9) . ?
C1Y H1J 0.9900 . ?
C1Y H1K 0.9900 . ?
C2Y C3Y 1.527(9) . ?
C2Y H2L 0.9900 . ?
C2Y H2M 0.9900 . ?
C3Y C4Y 1.528(9) . ?
C3Y H3L 0.9900 . ?
C3Y H3M 0.9900 . ?
C4Y H4L 0.9900 . ?
C4Y H4M 0.9900 . ?
O1W C1W 1.445(10) . ?
O1W C4W 1.450(10) . ?
C1W C2W 1.514(9) . ?
C1W H1L 0.9900 . ?
C1W H1M 0.9900 . ?
C2W C3W 1.506(9) . ?
C2W H2N 0.9900 . ?
C2W H2O 0.9900 . ?
C3W C4W 1.506(9) . ?
C3W H3N 0.9900 . ?
C3W H3O 0.9900 . ?
C4W H4O 0.9900 . ?
C4W H4P 0.9900 . ?
O1Q C4Q 1.430(9) . ?
O1Q C1Q 1.432(9) . ?
C1Q C2Q 1.522(10) . ?
C1Q H1O 0.9900 . ?
C1Q H1P 0.9900 . ?
C2Q C3Q 1.523(10) . ?
C2Q H2P 0.9900 . ?
C2Q H2Q 0.9900 . ?
C3Q C4Q 1.530(10) . ?
C3Q H3P 0.9900 . ?
C3Q H3Q 0.9900 . ?
C4Q H4Q 0.9900 . ?
C4Q H4R 0.9900 . ?
O1R C4R 1.431(9) . ?
O1R C1R 1.441(10) . ?
C1R C2R 1.532(10) . ?
C1R H1Q 0.9900 . ?
C1R H1R 0.9900 . ?
C2R C3R 1.517(10) . ?
C2R H2R 0.9900 . ?
C2R H2S 0.9900 . ?
C3R C4R 1.512(9) . ?
C3R H3R 0.9900 . ?
C3R H3S 0.9900 . ?
C4R H4S 0.9900 . ?
C4R H4T 0.9900 . ?
C1S C2S 1.528(10) . ?
C1S H1S 0.9800 . ?
C1S H1T 0.9800 . ?
C1S H1U 0.9800 . ?
C2S C3S 1.534(10) . ?
C2S H2T 0.9900 . ?
C2S H2U 0.9900 . ?
C3S C4S 1.533(10) . ?
C3S H3T 0.9900 . ?
C3S H3U 0.9900 . ?
C4S C5S 1.534(10) . ?
C4S H4U 0.9900 . ?
C4S H4V 0.9900 . ?
C5S C6S 1.535(10) . ?
C5S H5L 0.9900 . ?
C5S H5M 0.9900 . ?
C6S H6J 0.9800 . ?
C6S H6K 0.9800 . ?
C6S H6L 0.9800 . ?
C7S C8S 1.535(10) . ?
C7S H7I 0.9800 . ?
C7S H7J 0.9800 . ?
C7S H7K 0.9800 . ?
C8S C9S 1.538(10) . ?
C8S H8K 0.9900 . ?
C8S H8L 0.9900 . ?
C9S C10S 1.533(10) . ?
C9S H9M 0.9900 . ?
C9S H9N 0.9900 . ?
C10S C11S 1.536(10) . ?
C10S H10M 0.9900 . ?
C10S H10N 0.9900 . ?
C11S C12S 1.535(10) . ?
C11S H11M 0.9900 . ?
C11S H11N 0.9900 . ?
C12S H12K 0.9800 . ?
C12S H12L 0.9800 . ?
C12S H12M 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
O1A B1A C1A C2A 81.1(6) . . . . ?
C13A B1A C1A C2A -34.1(7) . . . . ?
C12A B1A C1A C2A -161.1(5) . . . . ?
O1A B1A C1A C6A -89.5(6) . . . . ?
C13A B1A C1A C6A 155.2(5) . . . . ?
C12A B1A C1A C6A 28.3(7) . . . . ?
C6A C1A C2A C3A -3.4(9) . . . . ?
B1A C1A C2A C3A -174.3(6) . . . . ?
C1A C2A C3A C4A 0.9(10) . . . . ?
C2A C3A C4A C5A 0.4(10) . . . . ?
C3A C4A C5A C6A 1.0(10) . . . . ?
C4A C5A C6A C1A -3.6(9) . . . . ?
C4A C5A C6A B2A 164.8(6) . . . . ?
C2A C1A C6A C5A 4.6(8) . . . . ?
B1A C1A C6A C5A 175.5(5) . . . . ?
C2A C1A C6A B2A -164.1(5) . . . . ?
B1A C1A C6A B2A 6.8(8) . . . . ?
C5A C6A B2A O2A -86.8(7) . . . . ?
C1A C6A B2A O2A 81.5(6) . . . . ?
C5A C6A B2A C7A 156.0(5) . . . . ?
C1A C6A B2A C7A -35.7(7) . . . . ?
C5A C6A B2A C25A 29.2(8) . . . . ?
C1A C6A B2A C25A -162.5(5) . . . . ?
O2A B2A C7A C8A 84.3(6) . . . . ?
C6A B2A C7A C8A -157.8(5) . . . . ?
C25A B2A C7A C8A -32.6(7) . . . . ?
O2A B2A C7A C12A -89.2(6) . . . . ?
C6A B2A C7A C12A 28.8(7) . . . . ?
C25A B2A C7A C12A 154.0(5) . . . . ?
C12A C7A C8A C9A -2.0(9) . . . . ?
B2A C7A C8A C9A -175.6(5) . . . . ?
C7A C8A C9A C10A -0.7(9) . . . . ?
C8A C9A C10A C11A 2.0(9) . . . . ?
C9A C10A C11A C12A -0.6(9) . . . . ?
C10A C11A C12A C7A -2.1(9) . . . . ?
C10A C11A C12A B1A 168.6(6) . . . . ?
C8A C7A C12A C11A 3.3(8) . . . . ?
B2A C7A C12A C11A 177.0(5) . . . . ?
C8A C7A C12A B1A -167.7(5) . . . . ?
B2A C7A C12A B1A 5.9(8) . . . . ?
O1A B1A C12A C11A -87.8(6) . . . . ?
C1A B1A C12A C11A 154.4(5) . . . . ?
C13A B1A C12A C11A 25.3(7) . . . . ?
O1A B1A C12A C7A 82.8(6) . . . . ?
C1A B1A C12A C7A -34.9(7) . . . . ?
C13A B1A C12A C7A -164.1(5) . . . . ?
O1A B1A C13A C18A 6.1(7) . . . . ?
C1A B1A C13A C18A 123.1(5) . . . . ?
C12A B1A C13A C18A -109.0(6) . . . . ?
O1A B1A C13A C14A -180.0(5) . . . . ?
C1A B1A C13A C14A -63.0(7) . . . . ?
C12A B1A C13A C14A 64.9(7) . . . . ?
C18A C13A C14A C15A 1.9(7) . . . . ?
B1A C13A C14A C15A -172.2(5) . . . . ?
C18A C13A C14A P1A -175.5(4) . . . . ?
B1A C13A C14A P1A 10.3(7) . . . . ?
C13A C14A C15A C16A -0.6(8) . . . . ?
P1A C14A C15A C16A 176.8(5) . . . . ?
C14A C15A C16A C17A -0.8(9) . . . . ?
C15A C16A C17A C18A 0.8(9) . . . . ?
C16A C17A C18A C13A 0.7(9) . . . . ?
C14A C13A C18A C17A -2.0(8) . . . . ?
B1A C13A C18A C17A 172.5(5) . . . . ?
C15A C14A P1A C22A 35.6(5) . . . . ?
C13A C14A P1A C22A -146.9(4) . . . . ?
C15A C14A P1A C19A -76.8(5) . . . . ?
C13A C14A P1A C19A 100.7(5) . . . . ?
C15A C14A P1A Au1A 159.3(4) . . . . ?
C13A C14A P1A Au1A -23.2(5) . . . . ?
C14A P1A C19A C21A -155.3(5) . . . . ?
C22A P1A C19A C21A 94.1(5) . . . . ?
Au1A P1A C19A C21A -27.1(6) . . . . ?
C14A P1A C19A C20A 75.4(5) . . . . ?
C22A P1A C19A C20A -35.2(6) . . . . ?
Au1A P1A C19A C20A -156.3(4) . . . . ?
C14A P1A C22A C23A 62.6(5) . . . . ?
C19A P1A C22A C23A 171.2(4) . . . . ?
Au1A P1A C22A C23A -66.4(5) . . . . ?
C14A P1A C22A C24A -174.0(4) . . . . ?
C19A P1A C22A C24A -65.4(5) . . . . ?
Au1A P1A C22A C24A 57.0(5) . . . . ?
O2A B2A C25A C30A 9.1(7) . . . . ?
C6A B2A C25A C30A -107.8(6) . . . . ?
C7A B2A C25A C30A 126.1(6) . . . . ?
O2A B2A C25A C26A -175.6(5) . . . . ?
C6A B2A C25A C26A 67.5(8) . . . . ?
C7A B2A C25A C26A -58.6(8) . . . . ?
C30A C25A C26A C27A 1.7(9) . . . . ?
B2A C25A C26A C27A -173.8(6) . . . . ?
C30A C25A C26A P2A -177.1(4) . . . . ?
B2A C25A C26A P2A 7.5(9) . . . . ?
C25A C26A C27A C28A -1.1(11) . . . . ?
P2A C26A C27A C28A 177.8(6) . . . . ?
C26A C27A C28A C29A -0.7(12) . . . . ?
C27A C28A C29A C30A 1.6(11) . . . . ?
C28A C29A C30A C25A -0.9(10) . . . . ?
C26A C25A C30A C29A -0.7(9) . . . . ?
B2A C25A C30A C29A 175.1(6) . . . . ?
C27A C26A P2A C31A 37.5(6) . . . . ?
C25A C26A P2A C31A -143.7(5) . . . . ?
C27A C26A P2A C34A -74.6(6) . . . . ?
C25A C26A P2A C34A 104.2(5) . . . . ?
C27A C26A P2A Au1A 160.3(5) . . . . ?
C25A C26A P2A Au1A -20.8(6) . . . . ?
C26A P2A C31A C32A 59.0(5) . . . . ?
C34A P2A C31A C32A 168.4(5) . . . . ?
Au1A P2A C31A C32A -68.5(5) . . . . ?
C26A P2A C31A C33A -177.6(5) . . . . ?
C34A P2A C31A C33A -68.2(5) . . . . ?
Au1A P2A C31A C33A 54.9(5) . . . . ?
C26A P2A C34A C36A 81.5(6) . . . . ?
C31A P2A C34A C36A -28.7(6) . . . . ?
Au1A P2A C34A C36A -150.3(5) . . . . ?
C26A P2A C34A C35A -149.7(5) . . . . ?
C31A P2A C34A C35A 100.1(5) . . . . ?
Au1A P2A C34A C35A -21.5(5) . . . . ?
C1A B1A O1A C37A 76.2(6) . . . . ?
C13A B1A O1A C37A -161.9(5) . . . . ?
C12A B1A O1A C37A -44.7(7) . . . . ?
C6A B2A O2A C38A -35.9(7) . . . . ?
C7A B2A O2A C38A 84.6(6) . . . . ?
C25A B2A O2A C38A -154.2(5) . . . . ?
B1A O1A C37A C39A 178.6(5) . . . . ?
B1A O1A C37A C38A -58.1(7) . . . . ?
B2A O2A C38A C45A 170.0(5) . . . . ?
B2A O2A C38A C37A -68.6(7) . . . . ?
O1A C37A C38A O2A 90.1(6) . . . . ?
C39A C37A C38A O2A -151.0(5) . . . . ?
O1A C37A C38A C45A -150.0(5) . . . . ?
C39A C37A C38A C45A -31.1(7) . . . . ?
O1A C37A C39A C40A 45.6(7) . . . . ?
C38A C37A C39A C40A -80.4(7) . . . . ?
O1A C37A C39A C44A -133.1(6) . . . . ?
C38A C37A C39A C44A 100.9(7) . . . . ?
C44A C39A C40A C41A -0.2(9) . . . . ?
C37A C39A C40A C41A -178.9(6) . . . . ?
C39A C40A C41A C42A 1.8(10) . . . . ?
C40A C41A C42A C43A -1.4(10) . . . . ?
C41A C42A C43A C44A -0.6(11) . . . . ?
C40A C39A C44A C43A -1.8(9) . . . . ?
C37A C39A C44A C43A 176.9(6) . . . . ?
C42A C43A C44A C39A 2.2(10) . . . . ?
O2A C38A C45A C46A -139.7(6) . . . . ?
C37A C38A C45A C46A 95.9(7) . . . . ?
O2A C38A C45A C50A 44.0(7) . . . . ?
C37A C38A C45A C50A -80.4(7) . . . . ?
C50A C45A C46A C47A 0.2(10) . . . . ?
C38A C45A C46A C47A -176.2(6) . . . . ?
C45A C46A C47A C48A 1.1(12) . . . . ?
C46A C47A C48A C49A -1.4(13) . . . . ?
C47A C48A C49A C50A 0.5(13) . . . . ?
C46A C45A C50A C49A -1.2(10) . . . . ?
C38A C45A C50A C49A 175.3(6) . . . . ?
C48A C49A C50A C45A 0.8(11) . . . . ?
O1B B1B C1B C2B -87.5(8) . . . . ?
C12B B1B C1B C2B 152.7(7) . . . . ?
C13B B1B C1B C2B 29.1(10) . . . . ?
O1B B1B C1B C6B 89.2(7) . . . . ?
C12B B1B C1B C6B -30.5(9) . . . . ?
C13B B1B C1B C6B -154.2(6) . . . . ?
C6B C1B C2B C3B 3.3(12) . . . . ?
B1B C1B C2B C3B -179.9(8) . . . . ?
C1B C2B C3B C4B -0.9(14) . . . . ?
C2B C3B C4B C5B -0.7(15) . . . . ?
C3B C4B C5B C6B -0.2(15) . . . . ?
C4B C5B C6B C1B 2.6(13) . . . . ?
C4B C5B C6B B2B -171.2(9) . . . . ?
C2B C1B C6B C5B -4.0(10) . . . . ?
B1B C1B C6B C5B 179.1(7) . . . . ?
C2B C1B C6B B2B 170.2(7) . . . . ?
B1B C1B C6B B2B -6.7(10) . . . . ?
C5B C6B B2B O2B 93.7(8) . . . . ?
C1B C6B B2B O2B -80.0(8) . . . . ?
C5B C6B B2B C7B -147.4(7) . . . . ?
C1B C6B B2B C7B 38.9(9) . . . . ?
C5B C6B B2B C25B -21.1(10) . . . . ?
C1B C6B B2B C25B 165.2(6) . . . . ?
O2B B2B C7B C8B -82.2(8) . . . . ?
C6B B2B C7B C8B 158.7(7) . . . . ?
C25B B2B C7B C8B 33.6(10) . . . . ?
O2B B2B C7B C12B 86.3(8) . . . . ?
C6B B2B C7B C12B -32.7(9) . . . . ?
C25B B2B C7B C12B -157.8(7) . . . . ?
C12B C7B C8B C9B 3.4(13) . . . . ?
B2B C7B C8B C9B 172.2(8) . . . . ?
C7B C8B C9B C10B 0.1(15) . . . . ?
C8B C9B C10B C11B -2.9(15) . . . . ?
C9B C10B C11B C12B 2.3(14) . . . . ?
C10B C11B C12B C7B 1.3(12) . . . . ?
C10B C11B C12B B1B -166.9(8) . . . . ?
C8B C7B C12B C11B -3.9(11) . . . . ?
B2B C7B C12B C11B -173.3(7) . . . . ?
C8B C7B C12B B1B 164.5(7) . . . . ?
B2B C7B C12B B1B -4.8(10) . . . . ?
O1B B1B C12B C11B 83.0(8) . . . . ?
C1B B1B C12B C11B -155.3(7) . . . . ?
C13B B1B C12B C11B -30.8(10) . . . . ?
O1B B1B C12B C7B -85.0(8) . . . . ?
C1B B1B C12B C7B 36.7(9) . . . . ?
C13B B1B C12B C7B 161.2(6) . . . . ?
O1B B1B C13B C18B 3.6(9) . . . . ?
C1B B1B C13B C18B -116.5(7) . . . . ?
C12B B1B C13B C18B 119.0(7) . . . . ?
O1B B1B C13B C14B -174.5(7) . . . . ?
C1B B1B C13B C14B 65.3(10) . . . . ?
C12B B1B C13B C14B -59.1(10) . . . . ?
C18B C13B C14B C15B -3.3(13) . . . . ?
B1B C13B C14B C15B 174.9(9) . . . . ?
C18B C13B C14B P1B 172.0(6) . . . . ?
B1B C13B C14B P1B -9.8(12) . . . . ?
C13B C14B C15B C16B 2.8(16) . . . . ?
P1B C14B C15B C16B -172.7(9) . . . . ?
C14B C15B C16B C17B -0.2(17) . . . . ?
C15B C16B C17B C18B -1.5(15) . . . . ?
C16B C17B C18B C13B 0.8(12) . . . . ?
C14B C13B C18B C17B 1.6(11) . . . . ?
B1B C13B C18B C17B -176.8(7) . . . . ?
C15B C14B P1B C22B -37.6(11) . . . . ?
C13B C14B P1B C22B 146.9(10) . . . . ?
C15B C14B P1B C19B 73.0(9) . . . . ?
C13B C14B P1B C19B -102.5(8) . . . . ?
C15B C14B P1B Au1B -165.4(7) . . . . ?
C13B C14B P1B Au1B 19.1(9) . . . . ?
C14B P1B C22B C23B -64.0(9) . . . . ?
C19B P1B C22B C23B -170.9(8) . . . . ?
Au1B P1B C22B C23B 68.8(9) . . . . ?
C14B P1B C22B C24B 170.5(10) . . . . ?
C19B P1B C22B C24B 63.7(12) . . . . ?
Au1B P1B C22B C24B -56.7(13) . . . . ?
O2B B2B C25B C30B -11.4(9) . . . . ?
C7B B2B C25B C30B -128.9(7) . . . . ?
C6B B2B C25B C30B 105.2(8) . . . . ?
O2B B2B C25B C26B 173.8(8) . . . . ?
C7B B2B C25B C26B 56.3(11) . . . . ?
C6B B2B C25B C26B -69.6(10) . . . . ?
C30B C25B C26B C27B 1.2(13) . . . . ?
B2B C25B C26B C27B 176.1(8) . . . . ?
C30B C25B C26B P2B -178.8(6) . . . . ?
B2B C25B C26B P2B -3.9(13) . . . . ?
C25B C26B C27B C28B -0.1(15) . . . . ?
P2B C26B C27B C28B 179.9(7) . . . . ?
C26B C27B C28B C29B -0.9(14) . . . . ?
C27B C28B C29B C30B 0.8(12) . . . . ?
C28B C29B C30B C25B 0.4(11) . . . . ?
C26B C25B C30B C29B -1.3(11) . . . . ?
B2B C25B C30B C29B -176.7(7) . . . . ?
C27B C26B P2B C31B -42.9(9) . . . . ?
C25B C26B P2B C31B 137.2(9) . . . . ?
C27B C26B P2B C34B 61.3(10) . . . . ?
C25B C26B P2B C34B -118.7(9) . . . . ?
C27B C26B P2B Au1B -165.4(7) . . . . ?
C25B C26B P2B Au1B 14.7(9) . . . . ?
C34B P2B C31B C33B 62.4(10) . . . . ?
C26B P2B C31B C33B 173.9(9) . . . . ?
Au1B P2B C31B C33B -59.1(11) . . . . ?
C34B P2B C31B C32B -171.0(7) . . . . ?
C26B P2B C31B C32B -59.5(8) . . . . ?
Au1B P2B C31B C32B 67.5(7) . . . . ?
C31B P2B C34B C36B 117.9(13) . . . . ?
C26B P2B C34B C36B 10.3(15) . . . . ?
Au1B P2B C34B C36B -124.2(11) . . . . ?
C31B P2B C34B C35B -112.4(11) . . . . ?
C26B P2B C34B C35B 140.0(10) . . . . ?
Au1B P2B C34B C35B 5.5(13) . . . . ?
C1B B1B O1B C37B -39.3(8) . . . . ?
C12B B1B O1B C37B 82.9(7) . . . . ?
C13B B1B O1B C37B -159.9(6) . . . . ?
C7B B2B O2B C38B -30.2(8) . . . . ?
C6B B2B O2B C38B 91.2(7) . . . . ?
C25B B2B O2B C38B -150.8(6) . . . . ?
B1B O1B C37B C39B 171.2(6) . . . . ?
B1B O1B C37B C38B -62.0(8) . . . . ?
B2B O2B C38B C45B 156.2(6) . . . . ?
B2B O2B C38B C37B -76.3(8) . . . . ?
O1B C37B C38B O2B 94.4(7) . . . . ?
C39B C37B C38B O2B -142.9(7) . . . . ?
O1B C37B C38B C45B -142.4(6) . . . . ?
C39B C37B C38B C45B -19.8(9) . . . . ?
O1B C37B C39B C40B 38.4(9) . . . . ?
C38B C37B C39B C40B -88.3(8) . . . . ?
O1B C37B C39B C44B -142.4(7) . . . . ?
C38B C37B C39B C44B 90.9(9) . . . . ?
C44B C39B C40B C41B -1.2(11) . . . . ?
C37B C39B C40B C41B 178.1(7) . . . . ?
C39B C40B C41B C42B 2.2(14) . . . . ?
C40B C41B C42B C43B -1.0(18) . . . . ?
C41B C42B C43B C44B -1.1(19) . . . . ?
C40B C39B C44B C43B -0.9(12) . . . . ?
C37B C39B C44B C43B 179.8(8) . . . . ?
C42B C43B C44B C39B 2.1(15) . . . . ?
O2B C38B C45B C50B 24.7(9) . . . . ?
C37B C38B C45B C50B -102.3(8) . . . . ?
O2B C38B C45B C46B -151.6(6) . . . . ?
C37B C38B C45B C46B 81.4(9) . . . . ?
C50B C45B C46B C47B -0.8(11) . . . . ?
C38B C45B C46B C47B 175.6(7) . . . . ?
C45B C46B C47B C48B -1.4(11) . . . . ?
C46B C47B C48B C49B 2.6(12) . . . . ?
C47B C48B C49B C50B -1.5(12) . . . . ?
C48B C49B C50B C45B -0.8(11) . . . . ?
C46B C45B C50B C49B 1.9(11) . . . . ?
C38B C45B C50B C49B -174.5(7) . . . . ?
C12C O1C C1C C2C -179(3) . . . . ?
K1 O1C C1C C2C -48(3) . . . . ?
C3C O2C C2C C1C -175(3) . . . . ?
K1 O2C C2C C1C -53(2) . . . . ?
O1C C1C C2C O2C 72(3) . . . . ?
C2C O2C C3C C4C 177(3) . . . . ?
K1 O2C C3C C4C 55(3) . . . . ?
C5C O3C C4C C3C -179(2) . . . . ?
K1 O3C C4C C3C 48(3) . . . . ?
O2C C3C C4C O3C -73(4) . . . . ?
C4C O3C C5C C6C -180(2) . . . . ?
K1 O3C C5C C6C -49.3(18) . . . . ?
C7C O4C C6C C5C -176(3) . . . . ?
K1 O4C C6C C5C -50(3) . . . . ?
O3C C5C C6C O4C 67(3) . . . . ?
C6C O4C C7C C8C 173(3) . . . . ?
K1 O4C C7C C8C 47(3) . . . . ?
C9C O5C C8C C7C -168.4(18) . . . . ?
K1 O5C C8C C7C 45(2) . . . . ?
O4C C7C C8C O5C -62(3) . . . . ?
C8C O5C C9C C10C -177.3(17) . . . . ?
K1 O5C C9C C10C -32.3(19) . . . . ?
C11C O6C C10C C9C 175.1(16) . . . . ?
K1 O6C C10C C9C -59.2(19) . . . . ?
O5C C9C C10C O6C 60(2) . . . . ?
C10C O6C C11C C12C 171.4(18) . . . . ?
K1 O6C C11C C12C 46(2) . . . . ?
C1C O1C C12C C11C -173(2) . . . . ?
K1 O1C C12C C11C 58(3) . . . . ?
O6C C11C C12C O1C -69(3) . . . . ?
O1E C1E C2E O2E 54(6) . . . . ?
O2E C3E C4E O3E -62(7) . . . . ?
K1 C3E C4E O3E -27(4) . . . . ?
O3E C5E C6E O4E 64(6) . . . . ?
O4E C7E C8E O5E -63(5) . . . . ?
O5E C9E C10E O6E 64(5) . . . . ?
O6E C11E C12E O1E -65(7) . . . . ?
C2E C1E O1E C12E -180(6) . . . . ?
C2E C1E O1E K1 -49(6) . . . . ?
C11E C12E O1E C1E 180(6) . . . . ?
C11E C12E O1E K1 43(7) . . . . ?
C1E C2E O2E C3E 177(5) . . . . ?
C1E C2E O2E K1 -44(6) . . . . ?
C4E C3E O2E C2E -158(6) . . . . ?
K1 C3E O2E C2E 144(8) . . . . ?
C4E C3E O2E K1 57(7) . . . . ?
C6E C5E O3E C4E 173(5) . . . . ?
C6E C5E O3E K1 -49(4) . . . . ?
C3E C4E O3E C5E 177(5) . . . . ?
C3E C4E O3E K1 41(6) . . . . ?
C5E C6E O4E C7E 162(5) . . . . ?
C5E C6E O4E K1 -51(6) . . . . ?
C8E C7E O4E C6E -173(6) . . . . ?
C8E C7E O4E K1 43(6) . . . . ?
C7E C8E O5E C9E -161(4) . . . . ?
C7E C8E O5E K1 59(4) . . . . ?
C10E C9E O5E C8E -174(4) . . . . ?
C10E C9E O5E K1 -37(4) . . . . ?
C12E C11E O6E C10E 176(4) . . . . ?
C12E C11E O6E K1 49(5) . . . . ?
C9E C10E O6E C11E 175(4) . . . . ?
C9E C10E O6E K1 -55(4) . . . . ?
C4T O1T C1T C2T 28.3(10) . . . . ?
K1 O1T C1T C2T -158.1(6) . . . . ?
O1T C1T C2T C3T -10.6(11) . . . . ?
C1T C2T C3T C4T -9.7(12) . . . . ?
C1T O1T C4T C3T -34.6(10) . . . . ?
K1 O1T C4T C3T 151.5(6) . . . . ?
C2T C3T C4T O1T 26.7(11) . . . . ?
C8T O2T C5T C6T 25.8(15) . . . . ?
K1 O2T C5T C6T -135.2(10) . . . . ?
O2T C5T C6T C7T -29.4(17) . . . . ?
C5T C6T C7T C8T 22(2) . . . . ?
C5T O2T C8T C7T -12(2) . . . . ?
K1 O2T C8T C7T 150.4(13) . . . . ?
C6T C7T C8T O2T -7(2) . . . . ?
C8U O2U C5U C6U -38(3) . . . . ?
K1 O2U C5U C6U -155(2) . . . . ?
O2U C5U C6U C7U 34(3) . . . . ?
C5U C6U C7U C8U -18(3) . . . . ?
C5U O2U C8U C7U 27(3) . . . . ?
K1 O2U C8U C7U 149(2) . . . . ?
C6U C7U C8U O2U -4(4) . . . . ?
C24C O7C C13C C14C -170.2(6) . . . . ?
K2 O7C C13C C14C 53.5(7) . . . . ?
O7C C13C C14C O8C -62.4(8) . . . . ?
C13C C14C O8C C15C 177.8(6) . . . . ?
C13C C14C O8C K2 40.4(7) . . . . ?
C14C O8C C15C C16C -179.2(7) . . . . ?
K2 O8C C15C C16C -42.7(9) . . . . ?
O8C C15C C16C O9C 59.1(10) . . . . ?
C15C C16C O9C C17C 175.1(8) . . . . ?
C15C C16C O9C K2 -48.0(9) . . . . ?
C16C O9C C17C C18C 174.1(8) . . . . ?
K2 O9C C17C C18C 37.0(9) . . . . ?
O9C C17C C18C O10C -64.7(10) . . . . ?
C17C C18C O10C C19C -170.3(7) . . . . ?
C17C C18C O10C K2 58.7(8) . . . . ?
C18C O10C C19C C20C -172.1(7) . . . . ?
K2 O10C C19C C20C -43.4(9) . . . . ?
O10C C19C C20C O11C 69.6(9) . . . . ?
C19C C20C O11C C21C 171.8(7) . . . . ?
C19C C20C O11C K2 -59.4(7) . . . . ?
C20C O11C C21C C22C 178.9(7) . . . . ?
K2 O11C C21C C22C 52.1(7) . . . . ?
O11C C21C C22C O12C -68.7(8) . . . . ?
C21C C22C O12C C23C 174.8(6) . . . . ?
C21C C22C O12C K2 50.8(7) . . . . ?
C22C O12C C23C C24C 174.3(6) . . . . ?
K2 O12C C23C C24C -58.6(6) . . . . ?
C13C O7C C24C C23C -176.4(6) . . . . ?
K2 O7C C24C C23C -41.5(7) . . . . ?
O12C C23C C24C O7C 68.4(8) . . . . ?
C12T O3T C9T C10T 28(2) . . . . ?
K2 O3T C9T C10T 168.3(13) . . . . ?
O3T C9T C10T C11T -17(2) . . . . ?
C9T C10T C11T C12T 0(3) . . . . ?
C9T O3T C12T C11T -27(2) . . . . ?
K2 O3T C12T C11T -164.4(16) . . . . ?
C10T C11T C12T O3T 16(3) . . . . ?
C12U O3U C9U C10U -20(4) . . . . ?
K2 O3U C9U C10U 96(3) . . . . ?
O3U C9U C10U C11U 35(3) . . . . ?
C9U C10U C11U C12U -37(2) . . . . ?
C9U O3U C12U C11U -3(4) . . . . ?
K2 O3U C12U C11U -126(3) . . . . ?
C10U C11U C12U O3U 26(3) . . . . ?
C12V O3V C9V C10V -8(4) . . . . ?
K2 O3V C9V C10V 125(2) . . . . ?
O3V C9V C10V C11V -16(3) . . . . ?
C9V C10V C11V C12V 32(3) . . . . ?
C9V O3V C12V C11V 28(3) . . . . ?
K2 O3V C12V C11V -106(2) . . . . ?
C10V C11V C12V O3V -37(3) . . . . ?
C16T O4T C13T C14T 19.7(17) . . . . ?
K2 O4T C13T C14T -130.3(13) . . . . ?
O4T C13T C14T C15T -37.3(15) . . . . ?
C13T C14T C15T C16T 40.1(14) . . . . ?
C13T O4T C16T C15T 6.5(16) . . . . ?
K2 O4T C16T C15T 156.3(10) . . . . ?
C14T C15T C16T O4T -29.8(15) . . . . ?
C16U O4U C13U C14U -9(4) . . . . ?
K2 O4U C13U C14U -166(3) . . . . ?
O4U C13U C14U C15U 30(3) . . . . ?
C13U C14U C15U C16U -38(2) . . . . ?
C13U O4U C16U C15U -16(4) . . . . ?
K2 O4U C16U C15U 134(3) . . . . ?
C14U C15U C16U O4U 34(3) . . . . ?
C6H C1H C2H C3H 0.0 . . . . ?
C1H C2H C3H C4H 0.0 . . . . ?
C2H C3H C4H C5H 0.0 . . . . ?
C3H C4H C5H C6H 0.0 . . . . ?
C4H C5H C6H C1H 0.0 . . . . ?
C2H C1H C6H C5H 0.0 . . . . ?
C4X O1X C1X C2X -24(3) . . . . ?
O1X C1X C2X C3X 0(3) . . . . ?
C1X C2X C3X C4X 22(3) . . . . ?
C1X O1X C4X C3X 38(2) . . . . ?
C2X C3X C4X O1X -37(2) . . . . ?
C4Y O1Y C1Y C2Y -8(2) . . . . ?
O1Y C1Y C2Y C3Y 29(2) . . . . ?
C1Y C2Y C3Y C4Y -36.9(19) . . . . ?
C1Y O1Y C4Y C3Y -16(2) . . . . ?
C2Y C3Y C4Y O1Y 33.4(18) . . . . ?
C4W O1W C1W C2W -36(3) . . . . ?
O1W C1W C2W C3W 31(3) . . . . ?
C1W C2W C3W C4W -15(4) . . . . ?
C1W O1W C4W C3W 27(3) . . . . ?
C2W C3W C4W O1W -6(4) . . . . ?
C4Q O1Q C1Q C2Q -2(4) . . . . ?
O1Q C1Q C2Q C3Q -21(3) . . . . ?
C1Q C2Q C3Q C4Q 34(3) . . . . ?
C1Q O1Q C4Q C3Q 24(3) . . . . ?
C2Q C3Q C4Q O1Q -36(3) . . . . ?
C4R O1R C1R C2R -27(4) . . . . ?
O1R C1R C2R C3R 36(3) . . . . ?
C1R C2R C3R C4R -31(3) . . . . ?
C1R O1R C4R C3R 7(5) . . . . ?
C2R C3R C4R O1R 16(4) . . . . ?
C1S C2S C3S C4S 169(4) . . . . ?
C2S C3S C4S C5S 150(4) . . . . ?
C3S C4S C5S C6S 132(5) . . . . ?
C7S C8S C9S C10S -172(5) . . . . ?
C8S C9S C10S C11S 155(6) . . . . ?
C9S C10S C11S C12S 39(8) . . . . ?
