#------------------------------------------------------------------------------
#$Date: 2022-02-04 21:36:58 +0200 (Fri, 04 Feb 2022) $
#$Revision: 272664 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/91/7709133.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_7709133
loop_
_publ_author_name
'Nag, Ekta'
'Kulkarni, Aditya'
'Gorantla, Sai Manoj N. V. T.'
'Graw, Nico'
'Francis, Maria'
'Herbst-Irmer, Regine'
'Stalke, Dietmar'
'Roesky, Herbert W.'
'Mondal, Kartik Chandra'
'Roy, Sudipta'
_publ_section_title
;
 Fluorescent organo-antimony compounds as precursors for syntheses of
 redox-active trimeric and dimeric alkali metal antimonides: an insight
 into electron transfer reduction processes.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1791
_journal_page_last               1805
_journal_paper_doi               10.1039/d1dt03398k
_journal_volume                  51
_journal_year                    2022
_chemical_formula_moiety
'C14.40 H33.60, 6(C30 H46 Sb), 4(C8 H16 K O2), 2(C4 H8 K O), 0.6(C6 H14)'
_chemical_formula_sum            'C119 H199 K3 O5 Sb3'
_chemical_formula_weight         2192.32
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-04-16 deposited with the CCDC.	2021-12-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.37(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.898(2)
_cell_length_b                   36.172(3)
_cell_length_c                   23.327(3)
_cell_measurement_reflns_used    9988
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.852
_cell_measurement_theta_min      2.1905
_cell_volume                     12324(3)
_computing_cell_refinement       'SAINT V8.37A'
_computing_data_collection       'APEX2 v2012.2'
_computing_data_reduction        'SAINT V8.37A'
_computing_molecular_graphics    'XP Version 5.1'
_computing_publication_material  'XP Version 5.1'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Smart APEX II Quazar'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0648
_diffrn_reflns_av_unetI/netI     0.0262
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       45
_diffrn_reflns_limit_k_min       -45
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            357097
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.384
_diffrn_reflns_theta_min         1.053
_diffrn_source                   'INCOATEC Microsource'
_exptl_absorpt_coefficient_mu    0.801
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6491
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2016/2
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.182
_exptl_crystal_description       plate
_exptl_crystal_F_000             4652
_exptl_crystal_size_max          0.302
_exptl_crystal_size_mid          0.248
_exptl_crystal_size_min          0.122
_refine_diff_density_max         0.556
_refine_diff_density_min         -0.482
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2162
_refine_ls_number_reflns         25205
_refine_ls_number_restraints     10755
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0467
_refine_ls_R_factor_gt           0.0312
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0236P)²+13.6936P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0657
_refine_ls_wR_factor_ref         0.0731
_reflns_Friedel_coverage         0.000
_reflns_number_gt                20452
_reflns_number_total             25205
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt03398k2.cif
_cod_data_source_block           final_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7709128--7709133.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7709133
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.794
_shelx_estimated_absorpt_t_max   0.909
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
K1 K 0.33123(4) 0.83353(2) 0.26616(3) 0.03277(13) Uani 1 1 d . . . . .
K2 K 0.55646(4) 0.70761(2) 0.34809(3) 0.03241(13) Uani 1 1 d . . . . .
K3 K 0.29663(4) 0.61865(2) 0.24648(3) 0.04387(16) Uani 1 1 d . . . . .
O1A O 0.2858(9) 0.8996(2) 0.3034(6) 0.0716(12) Uani 0.688(5) 1 d D U P A 1
C2A C 0.2982(6) 0.90903(16) 0.3644(3) 0.0927(18) Uani 0.688(5) 1 d D U P A 1
H2AA H 0.357839 0.899674 0.385983 0.111 Uiso 0.688(5) 1 calc R U P A 1
H2AB H 0.248890 0.898008 0.381792 0.111 Uiso 0.688(5) 1 calc R U P A 1
C3A C 0.2953(7) 0.94888(18) 0.3677(3) 0.104(2) Uani 0.688(5) 1 d D U P A 1
H3AA H 0.357798 0.959221 0.378970 0.125 Uiso 0.688(5) 1 calc R U P A 1
H3AB H 0.258727 0.956902 0.396570 0.125 Uiso 0.688(5) 1 calc R U P A 1
C4A C 0.2485(6) 0.96188(18) 0.3037(3) 0.0982(19) Uani 0.688(5) 1 d D U P A 1
H4AA H 0.181022 0.963223 0.298952 0.118 Uiso 0.688(5) 1 calc R U P A 1
H4AB H 0.272250 0.986143 0.293932 0.118 Uiso 0.688(5) 1 calc R U P A 1
C5A C 0.2757(6) 0.93287(19) 0.2694(3) 0.0946(19) Uani 0.688(5) 1 d D U P A 1
H5AA H 0.334482 0.939271 0.258088 0.113 Uiso 0.688(5) 1 calc R U P A 1
H5AB H 0.228938 0.929332 0.233280 0.113 Uiso 0.688(5) 1 calc R U P A 1
O1A' O 0.284(2) 0.9009(5) 0.3053(13) 0.080(2) Uani 0.312(5) 1 d D U P A 2
C2A' C 0.2132(12) 0.9121(3) 0.3360(8) 0.093(2) Uani 0.312(5) 1 d D U P A 2
H2AC H 0.223317 0.900494 0.375226 0.111 Uiso 0.312(5) 1 calc R U P A 2
H2AD H 0.152256 0.904491 0.313990 0.111 Uiso 0.312(5) 1 calc R U P A 2
C3A' C 0.2187(11) 0.9530(4) 0.3413(9) 0.103(3) Uani 0.312(5) 1 d D U P A 2
H3AC H 0.206164 0.961368 0.379335 0.123 Uiso 0.312(5) 1 calc R U P A 2
H3AD H 0.175292 0.965133 0.309272 0.123 Uiso 0.312(5) 1 calc R U P A 2
C4A' C 0.3238(10) 0.9611(4) 0.3364(8) 0.093(3) Uani 0.312(5) 1 d D U P A 2
H4AC H 0.333760 0.986833 0.324853 0.112 Uiso 0.312(5) 1 calc R U P A 2
H4AD H 0.368087 0.954477 0.372460 0.112 Uiso 0.312(5) 1 calc R U P A 2
C5A' C 0.3233(10) 0.9345(4) 0.2888(7) 0.089(2) Uani 0.312(5) 1 d D U P A 2
H5AC H 0.286478 0.944159 0.251784 0.106 Uiso 0.312(5) 1 calc R U P A 2
H5AD H 0.386416 0.929937 0.283016 0.106 Uiso 0.312(5) 1 calc R U P A 2
O1B O 0.3670(4) 0.8736(2) 0.1755(3) 0.0444(13) Uani 0.758(7) 1 d D U P A 1
C2B C 0.3025(5) 0.8859(2) 0.1245(3) 0.0518(16) Uani 0.758(7) 1 d D U P A 1
H2BA H 0.250684 0.899059 0.136220 0.062 Uiso 0.758(7) 1 calc R U P A 1
H2BB H 0.278049 0.864540 0.099768 0.062 Uiso 0.758(7) 1 calc R U P A 1
C3B C 0.3536(4) 0.91143(18) 0.0916(3) 0.0577(14) Uani 0.758(7) 1 d D U P A 1
H3BA H 0.344045 0.937612 0.101220 0.069 Uiso 0.758(7) 1 calc R U P A 1
H3BB H 0.334468 0.907886 0.048800 0.069 Uiso 0.758(7) 1 calc R U P A 1
C4B C 0.4528(3) 0.89983(16) 0.1130(2) 0.0560(13) Uani 0.758(7) 1 d D U P A 1
H4BA H 0.468392 0.877826 0.091657 0.067 Uiso 0.758(7) 1 calc R U P A 1
H4BB H 0.495585 0.920168 0.108911 0.067 Uiso 0.758(7) 1 calc R U P A 1
C5B C 0.4540(4) 0.89119(16) 0.1758(2) 0.0490(12) Uani 0.758(7) 1 d D U P A 1
H5BA H 0.505227 0.874342 0.191721 0.059 Uiso 0.758(7) 1 calc R U P A 1
H5BB H 0.460256 0.914063 0.199561 0.059 Uiso 0.758(7) 1 calc R U P A 1
O1B' O 0.3516(16) 0.8759(8) 0.1787(10) 0.048(2) Uani 0.242(7) 1 d D U P A 2
C2B' C 0.3050(15) 0.8774(7) 0.1196(9) 0.050(3) Uani 0.242(7) 1 d D U P A 2
H2BC H 0.246374 0.890796 0.116521 0.060 Uiso 0.242(7) 1 calc R U P A 2
H2BD H 0.291661 0.852024 0.104195 0.060 Uiso 0.242(7) 1 calc R U P A 2
C3B' C 0.3654(13) 0.8969(5) 0.0856(6) 0.053(2) Uani 0.242(7) 1 d D U P A 2
H3BC H 0.329047 0.912497 0.054582 0.064 Uiso 0.242(7) 1 calc R U P A 2
H3BD H 0.401885 0.879095 0.067449 0.064 Uiso 0.242(7) 1 calc R U P A 2
C4B' C 0.4270(11) 0.9206(4) 0.1314(6) 0.057(2) Uani 0.242(7) 1 d D U P A 2
H4BC H 0.488287 0.923886 0.121785 0.068 Uiso 0.242(7) 1 calc R U P A 2
H4BD H 0.399437 0.945121 0.135218 0.068 Uiso 0.242(7) 1 calc R U P A 2
C5B' C 0.4323(12) 0.8980(5) 0.1864(7) 0.053(2) Uani 0.242(7) 1 d D U P A 2
H5BC H 0.487475 0.882119 0.192829 0.063 Uiso 0.242(7) 1 calc R U P A 2
H5BD H 0.435791 0.914512 0.220640 0.063 Uiso 0.242(7) 1 calc R U P A 2
O1C O 0.6695(4) 0.67739(19) 0.4367(3) 0.0446(14) Uani 0.554(4) 1 d D U P B 2
C2C C 0.6953(5) 0.6839(2) 0.4976(3) 0.0602(15) Uani 0.554(4) 1 d D U P B 2
H2CA H 0.640638 0.689369 0.514397 0.072 Uiso 0.554(4) 1 calc R U P B 2
H2CB H 0.737676 0.705204 0.505278 0.072 Uiso 0.554(4) 1 calc R U P B 2
C3C C 0.7419(5) 0.64915(18) 0.5246(2) 0.0501(14) Uani 0.554(4) 1 d D U P B 2
H3CA H 0.701082 0.634912 0.545192 0.060 Uiso 0.554(4) 1 calc R U P B 2
H3CB H 0.799129 0.655122 0.552625 0.060 Uiso 0.554(4) 1 calc R U P B 2
C4C C 0.7621(4) 0.62764(15) 0.4724(2) 0.0404(12) Uani 0.554(4) 1 d D U P B 2
H4CA H 0.826860 0.619597 0.479393 0.048 Uiso 0.554(4) 1 calc R U P B 2
H4CB H 0.722093 0.605645 0.464233 0.048 Uiso 0.554(4) 1 calc R U P B 2
C5C C 0.7420(4) 0.65499(15) 0.4228(2) 0.0428(12) Uani 0.554(4) 1 d D U P B 2
H5CA H 0.796637 0.670188 0.420957 0.051 Uiso 0.554(4) 1 calc R U P B 2
H5CB H 0.722078 0.642190 0.384935 0.051 Uiso 0.554(4) 1 calc R U P B 2
O1C' O 0.6454(5) 0.6815(2) 0.4496(3) 0.0433(16) Uani 0.446(4) 1 d D U P B 1
C2C' C 0.6674(5) 0.64562(19) 0.4734(3) 0.0533(15) Uani 0.446(4) 1 d D U P B 1
H2CC H 0.655045 0.626441 0.442580 0.064 Uiso 0.446(4) 1 calc R U P B 1
H2CD H 0.631765 0.639842 0.503926 0.064 Uiso 0.446(4) 1 calc R U P B 1
C3C' C 0.7722(5) 0.6482(2) 0.5002(4) 0.0601(17) Uani 0.446(4) 1 d D U P B 1
H3CC H 0.785713 0.637657 0.540166 0.072 Uiso 0.446(4) 1 calc R U P B 1
H3CD H 0.808451 0.634706 0.475637 0.072 Uiso 0.446(4) 1 calc R U P B 1
C4C' C 0.7939(5) 0.6891(2) 0.5015(3) 0.0612(17) Uani 0.446(4) 1 d D U P B 1
H4CC H 0.825906 0.696832 0.540967 0.073 Uiso 0.446(4) 1 calc R U P B 1
H4CD H 0.832586 0.695250 0.472879 0.073 Uiso 0.446(4) 1 calc R U P B 1
C5C' C 0.7034(5) 0.7068(2) 0.4857(3) 0.0483(16) Uani 0.446(4) 1 d D U P B 1
H5CC H 0.678994 0.712336 0.521272 0.058 Uiso 0.446(4) 1 calc R U P B 1
H5CD H 0.707933 0.730168 0.464434 0.058 Uiso 0.446(4) 1 calc R U P B 1
O1D O 0.2089(3) 0.57237(13) 0.30116(18) 0.0553(9) Uani 0.811(4) 1 d D U P C 1
C2D C 0.2372(3) 0.58044(11) 0.36243(18) 0.0550(11) Uani 0.811(4) 1 d D U P C 1
H2DA H 0.218107 0.605718 0.371031 0.066 Uiso 0.811(4) 1 calc R U P C 1
H2DB H 0.304630 0.578647 0.374399 0.066 Uiso 0.811(4) 1 calc R U P C 1
C3D C 0.1917(3) 0.55239(12) 0.3943(2) 0.0593(11) Uani 0.811(4) 1 d D U P C 1
H3DA H 0.181419 0.562015 0.432175 0.071 Uiso 0.811(4) 1 calc R U P C 1
H3DB H 0.227423 0.529161 0.400831 0.071 Uiso 0.811(4) 1 calc R U P C 1
C4D C 0.1014(5) 0.5471(2) 0.3503(2) 0.0717(14) Uani 0.811(4) 1 d D U P C 1
H4DA H 0.072123 0.523239 0.356577 0.086 Uiso 0.811(4) 1 calc R U P C 1
H4DB H 0.058057 0.567495 0.352725 0.086 Uiso 0.811(4) 1 calc R U P C 1
C5D C 0.1335(4) 0.54753(13) 0.2926(2) 0.0682(12) Uani 0.811(4) 1 d D U P C 1
H5DA H 0.152627 0.522510 0.282683 0.082 Uiso 0.811(4) 1 calc R U P C 1
H5DB H 0.084039 0.556277 0.260697 0.082 Uiso 0.811(4) 1 calc R U P C 1
O1D' O 0.1922(15) 0.5645(7) 0.2913(8) 0.059(2) Uani 0.189(4) 1 d D U P C 2
C2D' C 0.1653(13) 0.5640(6) 0.3468(7) 0.065(2) Uani 0.189(4) 1 d D U P C 2
H2DC H 0.150181 0.589329 0.358048 0.078 Uiso 0.189(4) 1 calc R U P C 2
H2DD H 0.215429 0.554231 0.377229 0.078 Uiso 0.189(4) 1 calc R U P C 2
C3D' C 0.0825(18) 0.5395(9) 0.3403(8) 0.067(3) Uani 0.189(4) 1 d D U P C 2
H3DC H 0.035786 0.550234 0.360225 0.081 Uiso 0.189(4) 1 calc R U P C 2
H3DD H 0.099309 0.514576 0.356590 0.081 Uiso 0.189(4) 1 calc R U P C 2
C4D' C 0.0474(11) 0.5376(6) 0.2744(8) 0.070(3) Uani 0.189(4) 1 d D U P C 2
H4DC H 0.014723 0.514111 0.262828 0.084 Uiso 0.189(4) 1 calc R U P C 2
H4DD H 0.006313 0.558616 0.260422 0.084 Uiso 0.189(4) 1 calc R U P C 2
C5D' C 0.1350(12) 0.5399(5) 0.2518(8) 0.063(3) Uani 0.189(4) 1 d D U P C 2
H5DC H 0.163897 0.515211 0.252079 0.075 Uiso 0.189(4) 1 calc R U P C 2
H5DD H 0.123631 0.549746 0.211469 0.075 Uiso 0.189(4) 1 calc R U P C 2
O1E O 0.24472(17) 0.61587(7) 0.13171(10) 0.0620(6) Uani 0.716(8) 1 d D U P C 1
C2E C 0.3165(5) 0.6129(2) 0.0991(3) 0.0799(18) Uani 0.716(8) 1 d D U P C 1
H2EA H 0.316372 0.588028 0.081265 0.096 Uiso 0.716(8) 1 calc R U P C 1
H2EB H 0.376920 0.617153 0.124737 0.096 Uiso 0.716(8) 1 calc R U P C 1
C3E C 0.2971(4) 0.6410(2) 0.0545(3) 0.0764(17) Uani 0.716(8) 1 d D U P C 1
H3EA H 0.323530 0.634424 0.020055 0.092 Uiso 0.716(8) 1 calc R U P C 1
H3EB H 0.321797 0.665301 0.069675 0.092 Uiso 0.716(8) 1 calc R U P C 1
C4E C 0.1897(4) 0.6418(2) 0.0384(3) 0.0710(18) Uani 0.716(8) 1 d D U P C 1
H4EA H 0.166016 0.665619 0.020744 0.085 Uiso 0.716(8) 1 calc R U P C 1
H4EB H 0.164671 0.621191 0.012023 0.085 Uiso 0.716(8) 1 calc R U P C 1
C5E C 0.1708(9) 0.6368(6) 0.0992(5) 0.0605(15) Uani 0.716(8) 1 d D U P C 1
H5EA H 0.166692 0.661153 0.117919 0.073 Uiso 0.716(8) 1 calc R U P C 1
H5EB H 0.112182 0.623543 0.097567 0.073 Uiso 0.716(8) 1 calc R U P C 1
O1E' O 0.24472(17) 0.61587(7) 0.13171(10) 0.0620(6) Uani 0.284(8) 1 d D U P C 2
C2E' C 0.2970(12) 0.6019(5) 0.0913(6) 0.072(2) Uani 0.284(8) 1 d D U P C 2
H2EC H 0.292084 0.574597 0.089751 0.086 Uiso 0.284(8) 1 calc R U P C 2
H2ED H 0.362271 0.608347 0.105049 0.086 Uiso 0.284(8) 1 calc R U P C 2
C3E' C 0.2650(12) 0.6171(5) 0.0317(6) 0.074(2) Uani 0.284(8) 1 d D U P C 2
H3EC H 0.225480 0.599393 0.006011 0.088 Uiso 0.284(8) 1 calc R U P C 2
H3ED H 0.316973 0.624382 0.013394 0.088 Uiso 0.284(8) 1 calc R U P C 2
C4E' C 0.2106(15) 0.6511(5) 0.0456(8) 0.070(3) Uani 0.284(8) 1 d D U P C 2
H4EC H 0.250675 0.673017 0.054561 0.084 Uiso 0.284(8) 1 calc R U P C 2
H4ED H 0.159825 0.657004 0.012629 0.084 Uiso 0.284(8) 1 calc R U P C 2
C5E' C 0.175(3) 0.6388(15) 0.0983(13) 0.063(2) Uani 0.284(8) 1 d D U P C 2
H5EC H 0.162746 0.660443 0.121652 0.076 Uiso 0.284(8) 1 calc R U P C 2
H5ED H 0.117304 0.624706 0.086361 0.076 Uiso 0.284(8) 1 calc R U P C 2
Sb1 Sb 0.52837(2) 0.61491(2) 0.30583(2) 0.02565(4) Uani 1 1 d D . . . .
C2 C 0.62243(17) 0.57246(7) 0.35040(11) 0.0275(5) Uani 1 1 d D U . . .
C3 C 0.71004(18) 0.56762(7) 0.33699(12) 0.0349(6) Uani 1 1 d D U . . .
C4 C 0.76972(19) 0.54114(8) 0.36702(13) 0.0419(7) Uani 1 1 d D U . . .
H4 H 0.828106 0.538053 0.357069 0.050 Uiso 1 1 calc R U . . .
C5 C 0.74713(19) 0.51927(8) 0.41062(13) 0.0383(6) Uani 1 1 d D U . . .
C6 C 0.66122(19) 0.52431(8) 0.42367(12) 0.0375(6) Uani 1 1 d D U . . .
H6 H 0.644010 0.509497 0.453362 0.045 Uiso 1 1 calc R U . . .
C7 C 0.59913(18) 0.55019(7) 0.39504(11) 0.0320(6) Uani 1 1 d D U . . .
C8 C 0.7417(5) 0.5866(2) 0.2846(3) 0.0374(14) Uani 0.565(8) 1 d D U P D 1
H8 H 0.695891 0.606360 0.269993 0.045 Uiso 0.565(8) 1 calc R U P D 1
C9 C 0.8340(4) 0.60570(19) 0.3039(3) 0.0451(15) Uani 0.565(8) 1 d D U P D 1
H9A H 0.831378 0.622155 0.336913 0.068 Uiso 0.565(8) 1 calc R U P D 1
H9B H 0.881684 0.587032 0.315894 0.068 Uiso 0.565(8) 1 calc R U P D 1
H9C H 0.848232 0.620158 0.271318 0.068 Uiso 0.565(8) 1 calc R U P D 1
C10 C 0.7450(5) 0.5605(2) 0.2324(3) 0.0484(16) Uani 0.565(8) 1 d D U P D 1
H10A H 0.685444 0.548313 0.220239 0.073 Uiso 0.565(8) 1 calc R U P D 1
H10B H 0.759030 0.574839 0.199639 0.073 Uiso 0.565(8) 1 calc R U P D 1
H10C H 0.792482 0.541713 0.244216 0.073 Uiso 0.565(8) 1 calc R U P D 1
C11 C 0.8153(2) 0.49236(9) 0.44597(14) 0.0494(8) Uani 1 1 d D U . . .
H11 H 0.779293 0.473203 0.462570 0.059 Uiso 1 1 calc R U . . .
C12 C 0.8741(2) 0.51277(11) 0.49721(15) 0.0627(10) Uani 1 1 d D U . . .
H12A H 0.914847 0.495159 0.521505 0.094 Uiso 1 1 calc R U . . .
H12B H 0.834393 0.524583 0.520718 0.094 Uiso 1 1 calc R U . . .
H12C H 0.910675 0.531668 0.482316 0.094 Uiso 1 1 calc R U . . .
C13 C 0.8740(2) 0.47237(10) 0.40916(17) 0.0646(10) Uani 1 1 d D U . . .
H13A H 0.911403 0.453598 0.433075 0.097 Uiso 1 1 calc R U . . .
H13B H 0.914030 0.490219 0.394945 0.097 Uiso 1 1 calc R U . . .
H13C H 0.834310 0.460443 0.375787 0.097 Uiso 1 1 calc R U . . .
C14 C 0.5030(8) 0.5493(4) 0.4088(6) 0.041(2) Uani 0.45(2) 1 d D U P E 1
H14 H 0.467119 0.569108 0.384643 0.050 Uiso 0.45(2) 1 calc R U P E 1
C15 C 0.4517(9) 0.5130(4) 0.3920(8) 0.057(3) Uani 0.45(2) 1 d D U P E 1
H15A H 0.390922 0.514316 0.401995 0.086 Uiso 0.45(2) 1 calc R U P E 1
H15B H 0.445139 0.508858 0.349808 0.086 Uiso 0.45(2) 1 calc R U P E 1
H15C H 0.486170 0.492451 0.413278 0.086 Uiso 0.45(2) 1 calc R U P E 1
C16 C 0.5020(11) 0.5586(4) 0.4729(5) 0.052(3) Uani 0.45(2) 1 d D U P E 1
H16A H 0.438494 0.560056 0.478312 0.078 Uiso 0.45(2) 1 calc R U P E 1
H16B H 0.532351 0.582411 0.482955 0.078 Uiso 0.45(2) 1 calc R U P E 1
H16C H 0.534376 0.539255 0.498268 0.078 Uiso 0.45(2) 1 calc R U P E 1
C8' C 0.7498(7) 0.5957(3) 0.3002(4) 0.0396(17) Uani 0.435(8) 1 d D U P D 2
H8' H 0.698352 0.612027 0.281109 0.047 Uiso 0.435(8) 1 calc R U P D 2
C9' C 0.8250(5) 0.6207(2) 0.3337(4) 0.0477(19) Uani 0.435(8) 1 d D U P D 2
H9'A H 0.845958 0.637686 0.306322 0.072 Uiso 0.435(8) 1 calc R U P D 2
H9'B H 0.800645 0.634977 0.362938 0.072 Uiso 0.435(8) 1 calc R U P D 2
H9'C H 0.876466 0.605542 0.353260 0.072 Uiso 0.435(8) 1 calc R U P D 2
C10' C 0.7826(6) 0.5746(3) 0.2517(4) 0.0486(18) Uani 0.435(8) 1 d D U P D 2
H10D H 0.808592 0.592007 0.227177 0.073 Uiso 0.435(8) 1 calc R U P D 2
H10E H 0.829488 0.556665 0.268948 0.073 Uiso 0.435(8) 1 calc R U P D 2
H10F H 0.730816 0.561559 0.227680 0.073 Uiso 0.435(8) 1 calc R U P D 2
C14' C 0.5123(6) 0.5564(3) 0.4188(5) 0.0378(18) Uani 0.55(2) 1 d D U P E 2
H14' H 0.474293 0.575010 0.393086 0.045 Uiso 0.55(2) 1 calc R U P E 2
C15' C 0.4570(7) 0.5206(3) 0.4153(6) 0.051(2) Uani 0.55(2) 1 d D U P E 2
H15D H 0.444990 0.511382 0.375009 0.076 Uiso 0.55(2) 1 calc R U P E 2
H15E H 0.491677 0.502059 0.441245 0.076 Uiso 0.55(2) 1 calc R U P E 2
H15F H 0.398697 0.525427 0.427422 0.076 Uiso 0.55(2) 1 calc R U P E 2
C16' C 0.5328(8) 0.5719(3) 0.4804(4) 0.045(2) Uani 0.55(2) 1 d D U P E 2
H16D H 0.475312 0.575483 0.494129 0.067 Uiso 0.55(2) 1 calc R U P E 2
H16E H 0.571829 0.554542 0.506385 0.067 Uiso 0.55(2) 1 calc R U P E 2
H16F H 0.564407 0.595647 0.480509 0.067 Uiso 0.55(2) 1 calc R U P E 2
C17 C 0.5230(8) 0.5927(2) 0.2170(3) 0.0290(16) Uani 0.523(4) 1 d D U P F 1
C18 C 0.4894(5) 0.55644(18) 0.2026(3) 0.0307(13) Uani 0.523(4) 1 d D U P F 1
C19 C 0.4916(5) 0.54193(16) 0.1472(2) 0.0388(13) Uani 0.523(4) 1 d D U P F 1
H19 H 0.470303 0.517435 0.138407 0.047 Uiso 0.523(4) 1 calc R U P F 1
C20 C 0.5236(5) 0.56181(16) 0.1048(3) 0.0415(13) Uani 0.523(4) 1 d D U P F 1
C21 C 0.5520(5) 0.59796(17) 0.1175(2) 0.0360(12) Uani 0.523(4) 1 d D U P F 1
H21 H 0.571474 0.612408 0.088229 0.043 Uiso 0.523(4) 1 calc R U P F 1
C22 C 0.5528(5) 0.61373(17) 0.1727(3) 0.0312(13) Uani 0.523(4) 1 d D U P F 1
C23 C 0.4519(5) 0.5318(2) 0.2450(3) 0.0347(15) Uani 0.523(4) 1 d D U P F 1
H23 H 0.451424 0.546399 0.281267 0.042 Uiso 0.523(4) 1 calc R U P F 1
C24 C 0.3534(5) 0.5195(2) 0.2202(3) 0.0434(16) Uani 0.523(4) 1 d D U P F 1
H24A H 0.331634 0.503693 0.248697 0.065 Uiso 0.523(4) 1 calc R U P F 1
H24B H 0.313930 0.541352 0.212211 0.065 Uiso 0.523(4) 1 calc R U P F 1
H24C H 0.351654 0.505726 0.183842 0.065 Uiso 0.523(4) 1 calc R U P F 1
C25 C 0.5136(6) 0.4978(2) 0.2622(3) 0.0398(17) Uani 0.523(4) 1 d D U P F 1
H25A H 0.487833 0.482436 0.289490 0.060 Uiso 0.523(4) 1 calc R U P F 1
H25B H 0.517113 0.483460 0.227086 0.060 Uiso 0.523(4) 1 calc R U P F 1
H25C H 0.575093 0.506029 0.280904 0.060 Uiso 0.523(4) 1 calc R U P F 1
C26 C 0.5253(5) 0.54453(17) 0.0453(3) 0.0536(15) Uani 0.523(4) 1 d D U P F 1
H26 H 0.510988 0.517632 0.047769 0.064 Uiso 0.523(4) 1 calc R U P F 1
C27 C 0.4514(7) 0.5617(4) -0.0019(4) 0.064(3) Uani 0.523(4) 1 d D U P F 1
H27A H 0.391717 0.559317 0.009527 0.097 Uiso 0.523(4) 1 calc R U P F 1
H27B H 0.465155 0.587859 -0.006393 0.097 Uiso 0.523(4) 1 calc R U P F 1
H27C H 0.449736 0.548783 -0.039025 0.097 Uiso 0.523(4) 1 calc R U P F 1
C28 C 0.6169(6) 0.5477(3) 0.0292(4) 0.073(2) Uani 0.523(4) 1 d D U P F 1
H28A H 0.614903 0.536251 -0.009118 0.109 Uiso 0.523(4) 1 calc R U P F 1
H28B H 0.633466 0.573803 0.027582 0.109 Uiso 0.523(4) 1 calc R U P F 1
H28C H 0.662642 0.534978 0.058611 0.109 Uiso 0.523(4) 1 calc R U P F 1
C29 C 0.5870(5) 0.65310(19) 0.1838(3) 0.0344(14) Uani 0.523(4) 1 d D U P F 1
H29 H 0.606905 0.656006 0.227121 0.041 Uiso 0.523(4) 1 calc R U P F 1
C30 C 0.5106(8) 0.6815(3) 0.1636(4) 0.050(2) Uani 0.523(4) 1 d D U P F 1
H30A H 0.535140 0.706553 0.171437 0.074 Uiso 0.523(4) 1 calc R U P F 1
H30B H 0.486975 0.678622 0.121540 0.074 Uiso 0.523(4) 1 calc R U P F 1
H30C H 0.460849 0.677538 0.184855 0.074 Uiso 0.523(4) 1 calc R U P F 1
C31 C 0.6691(5) 0.66268(18) 0.1566(3) 0.0473(15) Uani 0.523(4) 1 d D U P F 1
H31A H 0.687086 0.688412 0.165648 0.071 Uiso 0.523(4) 1 calc R U P F 1
H31B H 0.720364 0.646295 0.172517 0.071 Uiso 0.523(4) 1 calc R U P F 1
H31C H 0.652642 0.659488 0.114090 0.071 Uiso 0.523(4) 1 calc R U P F 1
C17' C 0.5423(8) 0.5996(2) 0.2173(4) 0.0294(17) Uani 0.477(4) 1 d D U P F 2
C18' C 0.5192(5) 0.5636(2) 0.1958(3) 0.0326(14) Uani 0.477(4) 1 d D U P F 2
C19' C 0.5329(5) 0.55360(18) 0.1403(3) 0.0394(13) Uani 0.477(4) 1 d D U P F 2
H19' H 0.517619 0.529245 0.126481 0.047 Uiso 0.477(4) 1 calc R U P F 2
C20' C 0.5680(5) 0.57806(19) 0.1048(3) 0.0408(13) Uani 0.477(4) 1 d D U P F 2
C21' C 0.5903(5) 0.61335(18) 0.1264(2) 0.0356(13) Uani 0.477(4) 1 d D U P F 2
H21' H 0.614749 0.630482 0.102604 0.043 Uiso 0.477(4) 1 calc R U P F 2
C22' C 0.5783(5) 0.6247(2) 0.1817(3) 0.0295(14) Uani 0.477(4) 1 d D U P F 2
C23' C 0.4788(5) 0.5342(2) 0.2301(3) 0.0356(16) Uani 0.477(4) 1 d D U P F 2
H23' H 0.471731 0.545786 0.267819 0.043 Uiso 0.477(4) 1 calc R U P F 2
C24' C 0.3839(5) 0.5218(2) 0.1992(4) 0.0493(19) Uani 0.477(4) 1 d D U P F 2
H24D H 0.360893 0.502950 0.222796 0.074 Uiso 0.477(4) 1 calc R U P F 2
H24E H 0.342280 0.543061 0.193953 0.074 Uiso 0.477(4) 1 calc R U P F 2
H24F H 0.387318 0.511416 0.160851 0.074 Uiso 0.477(4) 1 calc R U P F 2
C25' C 0.5433(6) 0.5010(2) 0.2456(4) 0.046(2) Uani 0.477(4) 1 d D U P F 2
H25D H 0.514795 0.482801 0.267496 0.069 Uiso 0.477(4) 1 calc R U P F 2
H25E H 0.554881 0.489648 0.209584 0.069 Uiso 0.477(4) 1 calc R U P F 2
H25F H 0.601287 0.509356 0.269542 0.069 Uiso 0.477(4) 1 calc R U P F 2
C26' C 0.5825(5) 0.5671(2) 0.0442(3) 0.0546(16) Uani 0.477(4) 1 d D U P F 2
H26' H 0.608276 0.588979 0.026793 0.066 Uiso 0.477(4) 1 calc R U P F 2
C27' C 0.4921(7) 0.5569(4) 0.0042(5) 0.063(3) Uani 0.477(4) 1 d D U P F 2
H27D H 0.448845 0.577456 0.002684 0.094 Uiso 0.477(4) 1 calc R U P F 2
H27E H 0.502667 0.551869 -0.035225 0.094 Uiso 0.477(4) 1 calc R U P F 2
H27F H 0.466690 0.534814 0.019403 0.094 Uiso 0.477(4) 1 calc R U P F 2
C28' C 0.6497(8) 0.5359(3) 0.0470(5) 0.084(3) Uani 0.477(4) 1 d D U P F 2
H28D H 0.657258 0.529564 0.007380 0.127 Uiso 0.477(4) 1 calc R U P F 2
H28E H 0.708816 0.543383 0.070486 0.127 Uiso 0.477(4) 1 calc R U P F 2
H28F H 0.626730 0.514245 0.064994 0.127 Uiso 0.477(4) 1 calc R U P F 2
C29' C 0.6045(5) 0.66380(19) 0.2010(3) 0.0338(15) Uani 0.477(4) 1 d D U P F 2
H29' H 0.618343 0.663518 0.244754 0.041 Uiso 0.477(4) 1 calc R U P F 2
C30' C 0.5230(7) 0.6899(3) 0.1827(4) 0.042(2) Uani 0.477(4) 1 d D U P F 2
H30D H 0.541048 0.715048 0.195551 0.062 Uiso 0.477(4) 1 calc R U P F 2
H30E H 0.503509 0.689405 0.140099 0.062 Uiso 0.477(4) 1 calc R U P F 2
H30F H 0.472315 0.681792 0.200868 0.062 Uiso 0.477(4) 1 calc R U P F 2
C31' C 0.6903(5) 0.67868(19) 0.1820(3) 0.0448(16) Uani 0.477(4) 1 d D U P F 2
H31D H 0.702027 0.704032 0.196312 0.067 Uiso 0.477(4) 1 calc R U P F 2
H31E H 0.742800 0.663020 0.198210 0.067 Uiso 0.477(4) 1 calc R U P F 2
H31F H 0.680822 0.678518 0.139190 0.067 Uiso 0.477(4) 1 calc R U P F 2
Sb2 Sb 0.31455(2) 0.71001(2) 0.29992(2) 0.02372(4) Uani 1 1 d D . . . .
C33 C 0.21774(16) 0.68559(7) 0.34994(10) 0.0248(5) Uani 1 1 d D U . . .
C34 C 0.24444(16) 0.67952(7) 0.41097(11) 0.0275(5) Uani 1 1 d D U . . .
C35 C 0.18165(17) 0.66605(7) 0.44251(11) 0.0313(6) Uani 1 1 d D U . . .
H35 H 0.201348 0.661520 0.483162 0.038 Uiso 1 1 calc R U . . .
C36 C 0.09079(17) 0.65893(8) 0.41672(11) 0.0344(6) Uani 1 1 d D U . . .
C37 C 0.06563(17) 0.66425(8) 0.35697(11) 0.0347(6) Uani 1 1 d D U . . .
H37 H 0.004341 0.659006 0.338298 0.042 Uiso 1 1 calc R U . . .
C38 C 0.12678(16) 0.67704(7) 0.32286(11) 0.0287(5) Uani 1 1 d D U . . .
C39 C 0.34153(17) 0.68790(8) 0.44400(11) 0.0312(6) Uani 1 1 d D U . . .
H39 H 0.364994 0.708832 0.423108 0.037 Uiso 1 1 calc R U . . .
C40 C 0.3472(2) 0.70021(9) 0.50709(12) 0.0433(7) Uani 1 1 d D U . . .
H40A H 0.409727 0.708266 0.523600 0.065 Uiso 1 1 calc R U . . .
H40B H 0.330721 0.679502 0.530090 0.065 Uiso 1 1 calc R U . . .
H40C H 0.304676 0.720760 0.508166 0.065 Uiso 1 1 calc R U . . .
C41 C 0.4045(2) 0.65512(9) 0.44116(14) 0.0455(7) Uani 1 1 d D U . . .
H41A H 0.466702 0.661328 0.461366 0.068 Uiso 1 1 calc R U . . .
H41B H 0.404737 0.649224 0.400188 0.068 Uiso 1 1 calc R U . . .
H41C H 0.382451 0.633689 0.460084 0.068 Uiso 1 1 calc R U . . .
C42 C 0.02178(19) 0.64763(9) 0.45350(12) 0.0419(7) Uani 1 1 d D U . . .
H42 H -0.039031 0.645110 0.426535 0.050 Uiso 1 1 calc R U . . .
C43 C 0.0438(2) 0.61094(9) 0.48340(16) 0.0559(9) Uani 1 1 d D U . . .
H43A H -0.002511 0.605071 0.506557 0.084 Uiso 1 1 calc R U . . .
H43B H 0.104236 0.612202 0.509174 0.084 Uiso 1 1 calc R U . . .
H43C H 0.044091 0.591653 0.453924 0.084 Uiso 1 1 calc R U . . .
C44 C 0.0127(3) 0.67729(11) 0.4970(2) 0.0924(16) Uani 1 1 d D U . . .
H44A H -0.034282 0.670134 0.518959 0.139 Uiso 1 1 calc R U . . .
H44B H -0.004977 0.700570 0.476362 0.139 Uiso 1 1 calc R U . . .
H44C H 0.071419 0.680526 0.524093 0.139 Uiso 1 1 calc R U . . .
C45 C 0.08890(17) 0.68121(8) 0.25738(11) 0.0322(6) Uani 1 1 d D U . . .
H45 H 0.140524 0.689214 0.238600 0.039 Uiso 1 1 calc R U . . .
C46 C 0.0526(2) 0.64440(9) 0.22941(12) 0.0420(7) Uani 1 1 d D U . . .
H46A H 0.035741 0.647392 0.186895 0.063 Uiso 1 1 calc R U . . .
H46B H -0.001294 0.636831 0.244688 0.063 Uiso 1 1 calc R U . . .
H46C H 0.100295 0.625452 0.238789 0.063 Uiso 1 1 calc R U . . .
C47 C 0.01381(19) 0.71082(9) 0.24409(12) 0.0422(7) Uani 1 1 d D U . . .
H47A H -0.004788 0.713917 0.201670 0.063 Uiso 1 1 calc R U . . .
H47B H 0.037426 0.734322 0.261820 0.063 Uiso 1 1 calc R U . . .
H47C H -0.039129 0.703106 0.260300 0.063 Uiso 1 1 calc R U . . .
C48 C 0.22624(16) 0.75745(7) 0.26901(10) 0.0241(5) Uani 1 1 d D U . . .
C49 C 0.18852(16) 0.77953(7) 0.30849(10) 0.0263(5) Uani 1 1 d D U . . .
C50 C 0.12796(17) 0.80831(7) 0.28706(11) 0.0313(6) Uani 1 1 d D U . . .
H50A H 0.099149 0.822693 0.315294 0.038 Uiso 1 1 calc R U . . .
C51 C 0.10370(17) 0.81661(7) 0.22795(11) 0.0323(6) Uani 1 1 d D U . . .
C52 C 0.14403(17) 0.79583(7) 0.18961(11) 0.0305(6) Uani 1 1 d D U . . .
H52 H 0.127056 0.801139 0.146771 0.037 Uiso 1 1 calc R U . . .
C53 C 0.20393(16) 0.76661(7) 0.20864(10) 0.0253(5) Uani 1 1 d D U . . .
C54 C 0.21180(17) 0.77452(7) 0.37480(11) 0.0301(6) Uani 1 1 d D U . . .
H54 H 0.253092 0.752567 0.383235 0.036 Uiso 1 1 calc R U . . .
C55 C 0.2643(2) 0.80810(8) 0.40417(12) 0.0419(7) Uani 1 1 d D U . . .
H55A H 0.280705 0.803963 0.446468 0.063 Uiso 1 1 calc R U . . .
H55B H 0.225714 0.830174 0.396312 0.063 Uiso 1 1 calc R U . . .
H55C H 0.320126 0.811644 0.388539 0.063 Uiso 1 1 calc R U . . .
C56 C 0.12721(19) 0.76696(9) 0.40129(12) 0.0408(7) Uani 1 1 d D U . . .
H56A H 0.146481 0.761664 0.443113 0.061 Uiso 1 1 calc R U . . .
H56B H 0.093857 0.745657 0.381671 0.061 Uiso 1 1 calc R U . . .
H56C H 0.087248 0.788720 0.396019 0.061 Uiso 1 1 calc R U . . .
C57 C 0.03328(19) 0.84639(8) 0.20588(13) 0.0404(7) Uani 1 1 d D U . . .
H57 H 0.013103 0.857389 0.240591 0.048 Uiso 1 1 calc R U . . .
C58 C -0.0501(2) 0.82972(10) 0.16670(15) 0.0519(8) Uani 1 1 d D U . . .
H58A H -0.096654 0.848907 0.155363 0.078 Uiso 1 1 calc R U . . .
H58B H -0.074997 0.809999 0.187797 0.078 Uiso 1 1 calc R U . . .
H58C H -0.032606 0.819459 0.131597 0.078 Uiso 1 1 calc R U . . .
C59 C 0.0729(2) 0.87721(10) 0.1746(2) 0.0701(11) Uani 1 1 d D U . . .
H59A H 0.026001 0.896114 0.162158 0.105 Uiso 1 1 calc R U . . .
H59B H 0.093231 0.867171 0.140283 0.105 Uiso 1 1 calc R U . . .
H59C H 0.125179 0.888296 0.201169 0.105 Uiso 1 1 calc R U . . .
C60 C 0.24654(16) 0.74580(7) 0.16413(10) 0.0280(5) Uani 1 1 d D U . . .
H60 H 0.254095 0.719487 0.177348 0.034 Uiso 1 1 calc R U . . .
C61 C 0.1889(2) 0.74571(9) 0.10187(12) 0.0411(7) Uani 1 1 d D U . . .
H61A H 0.216514 0.728886 0.077319 0.062 Uiso 1 1 calc R U . . .
H61B H 0.186749 0.770749 0.085628 0.062 Uiso 1 1 calc R U . . .
H61C H 0.126603 0.737421 0.102907 0.062 Uiso 1 1 calc R U . . .
C62 C 0.34192(17) 0.76088(8) 0.16275(12) 0.0332(6) Uani 1 1 d D U . . .
H62A H 0.369161 0.746538 0.134885 0.050 Uiso 1 1 calc R U . . .
H62B H 0.380612 0.758910 0.201803 0.050 Uiso 1 1 calc R U . . .
H62C H 0.337134 0.786873 0.150664 0.050 Uiso 1 1 calc R U . . .
Sb3 Sb 0.55651(2) 0.79775(2) 0.30363(2) 0.02389(4) Uani 1 1 d D . . . .
C64 C 0.6599(6) 0.7914(9) 0.3855(3) 0.0290(13) Uani 0.636(5) 1 d D U P B 1
C65 C 0.7515(6) 0.7819(3) 0.3836(4) 0.0331(14) Uani 0.636(5) 1 d D U P B 1
C66 C 0.8186(5) 0.7819(2) 0.4355(3) 0.0385(15) Uani 0.636(5) 1 d D U P B 1
H66 H 0.880108 0.776219 0.433328 0.046 Uiso 0.636(5) 1 calc R U P B 1
C67 C 0.7982(4) 0.78993(18) 0.4894(3) 0.0422(14) Uani 0.636(5) 1 d D U P B 1
C68 C 0.7070(5) 0.7951(2) 0.4918(3) 0.0391(15) Uani 0.636(5) 1 d D U P B 1
H68 H 0.690689 0.798209 0.528890 0.047 Uiso 0.636(5) 1 calc R U P B 1
C69 C 0.6378(5) 0.7958(4) 0.4414(4) 0.0320(14) Uani 0.636(5) 1 d D U P B 1
C70 C 0.7827(7) 0.7705(3) 0.3279(4) 0.0361(16) Uani 0.636(5) 1 d D U P B 1
H70 H 0.729265 0.773311 0.294722 0.043 Uiso 0.636(5) 1 calc R U P B 1
C71 C 0.8114(8) 0.7296(3) 0.3305(6) 0.052(2) Uani 0.636(5) 1 d D U P B 1
H71A H 0.831104 0.722874 0.294252 0.078 Uiso 0.636(5) 1 calc R U P B 1
H71B H 0.861986 0.725758 0.363811 0.078 Uiso 0.636(5) 1 calc R U P B 1
H71C H 0.759254 0.714159 0.335207 0.078 Uiso 0.636(5) 1 calc R U P B 1
C72 C 0.8605(10) 0.7949(3) 0.3147(7) 0.043(2) Uani 0.636(5) 1 d D U P B 1
H72A H 0.878053 0.786462 0.278577 0.065 Uiso 0.636(5) 1 calc R U P B 1
H72B H 0.839629 0.820612 0.310120 0.065 Uiso 0.636(5) 1 calc R U P B 1
H72C H 0.913334 0.793190 0.347126 0.065 Uiso 0.636(5) 1 calc R U P B 1
C73 C 0.8705(4) 0.79217(17) 0.5456(3) 0.0526(15) Uani 0.636(5) 1 d D U P B 1
H73 H 0.840628 0.803984 0.575819 0.063 Uiso 0.636(5) 1 calc R U P B 1
C74 C 0.9016(4) 0.75479(15) 0.5680(2) 0.0523(15) Uani 0.636(5) 1 d D U P B 1
H74A H 0.848277 0.739737 0.571659 0.078 Uiso 0.636(5) 1 calc R U P B 1
H74B H 0.934736 0.742865 0.540681 0.078 Uiso 0.636(5) 1 calc R U P B 1
H74C H 0.942115 0.757166 0.606367 0.078 Uiso 0.636(5) 1 calc R U P B 1
C75 C 0.9511(5) 0.8164(2) 0.5393(3) 0.087(2) Uani 0.636(5) 1 d D U P B 1
H75A H 0.928847 0.840767 0.524556 0.131 Uiso 0.636(5) 1 calc R U P B 1
H75B H 0.992022 0.819192 0.577484 0.131 Uiso 0.636(5) 1 calc R U P B 1
H75C H 0.984643 0.804891 0.511799 0.131 Uiso 0.636(5) 1 calc R U P B 1
C76 C 0.5396(6) 0.8009(4) 0.4492(5) 0.0330(15) Uani 0.636(5) 1 d D U P B 1
H76 H 0.498517 0.796808 0.410276 0.040 Uiso 0.636(5) 1 calc R U P B 1
C77 C 0.5226(7) 0.8400(4) 0.4691(7) 0.046(2) Uani 0.636(5) 1 d D U P B 1
H77A H 0.458858 0.842255 0.473637 0.069 Uiso 0.636(5) 1 calc R U P B 1
H77B H 0.563548 0.845013 0.506607 0.069 Uiso 0.636(5) 1 calc R U P B 1
H77C H 0.534583 0.857789 0.439832 0.069 Uiso 0.636(5) 1 calc R U P B 1
C78 C 0.5136(8) 0.7726(4) 0.4921(6) 0.041(2) Uani 0.636(5) 1 d D U P B 1
H78A H 0.450040 0.776716 0.495963 0.062 Uiso 0.636(5) 1 calc R U P B 1
H78B H 0.519924 0.747594 0.477326 0.062 Uiso 0.636(5) 1 calc R U P B 1
H78C H 0.554184 0.775532 0.530318 0.062 Uiso 0.636(5) 1 calc R U P B 1
C64' C 0.6524(11) 0.7915(15) 0.3880(5) 0.030(2) Uani 0.364(5) 1 d D U P B 2
C65' C 0.7475(10) 0.7878(6) 0.3893(6) 0.0331(19) Uani 0.364(5) 1 d D U P B 2
C66' C 0.8084(9) 0.7923(4) 0.4430(5) 0.036(2) Uani 0.364(5) 1 d D U P B 2
H66' H 0.872084 0.789301 0.444041 0.044 Uiso 0.364(5) 1 calc R U P B 2
C67' C 0.7802(7) 0.8009(3) 0.4945(5) 0.0402(19) Uani 0.364(5) 1 d D U P B 2
C68' C 0.6865(7) 0.8047(4) 0.4915(6) 0.036(2) Uani 0.364(5) 1 d D U P B 2
H68' H 0.665612 0.811321 0.526092 0.043 Uiso 0.364(5) 1 calc R U P B 2
C69' C 0.6219(9) 0.7992(7) 0.4404(6) 0.0323(19) Uani 0.364(5) 1 d D U P B 2
C70' C 0.7868(12) 0.7771(5) 0.3360(7) 0.037(2) Uani 0.364(5) 1 d D U P B 2
H70' H 0.734601 0.777139 0.301707 0.044 Uiso 0.364(5) 1 calc R U P B 2
C71' C 0.8259(14) 0.7377(5) 0.3414(11) 0.050(4) Uani 0.364(5) 1 d D U P B 2
H71D H 0.850619 0.731783 0.306567 0.076 Uiso 0.364(5) 1 calc R U P B 2
H71E H 0.874898 0.736060 0.376194 0.076 Uiso 0.364(5) 1 calc R U P B 2
H71F H 0.777214 0.720166 0.344966 0.076 Uiso 0.364(5) 1 calc R U P B 2
C72' C 0.8570(18) 0.8049(5) 0.3222(11) 0.044(4) Uani 0.364(5) 1 d D U P B 2
H72D H 0.879717 0.796604 0.287699 0.065 Uiso 0.364(5) 1 calc R U P B 2
H72E H 0.828014 0.829186 0.314445 0.065 Uiso 0.364(5) 1 calc R U P B 2
H72F H 0.908201 0.806685 0.355660 0.065 Uiso 0.364(5) 1 calc R U P B 2
C73' C 0.8464(7) 0.8089(3) 0.5522(4) 0.054(2) Uani 0.364(5) 1 d D U P B 2
H73' H 0.817842 0.798087 0.583733 0.065 Uiso 0.364(5) 1 calc R U P B 2
C74' C 0.8570(7) 0.8487(3) 0.5647(4) 0.077(3) Uani 0.364(5) 1 d D U P B 2
H74D H 0.796422 0.860012 0.561634 0.116 Uiso 0.364(5) 1 calc R U P B 2
H74E H 0.892554 0.852257 0.604382 0.116 Uiso 0.364(5) 1 calc R U P B 2
H74F H 0.888920 0.860329 0.536509 0.116 Uiso 0.364(5) 1 calc R U P B 2
C75' C 0.9369(7) 0.7896(4) 0.5561(5) 0.077(3) Uani 0.364(5) 1 d D U P B 2
H75D H 0.926356 0.763254 0.547392 0.116 Uiso 0.364(5) 1 calc R U P B 2
H75E H 0.969808 0.800503 0.527761 0.116 Uiso 0.364(5) 1 calc R U P B 2
H75F H 0.973443 0.792432 0.595633 0.116 Uiso 0.364(5) 1 calc R U P B 2
C76' C 0.5216(10) 0.8029(6) 0.4438(9) 0.032(2) Uani 0.364(5) 1 d D U P B 2
H76' H 0.485472 0.799025 0.403299 0.038 Uiso 0.364(5) 1 calc R U P B 2
C77' C 0.4963(12) 0.8411(6) 0.4631(12) 0.039(3) Uani 0.364(5) 1 d D U P B 2
H77D H 0.430936 0.841724 0.464387 0.059 Uiso 0.364(5) 1 calc R U P B 2
H77E H 0.532297 0.846529 0.502115 0.059 Uiso 0.364(5) 1 calc R U P B 2
H77F H 0.509370 0.859741 0.435348 0.059 Uiso 0.364(5) 1 calc R U P B 2
C78' C 0.4919(13) 0.7729(6) 0.4823(9) 0.030(3) Uani 0.364(5) 1 d D U P B 2
H78D H 0.426948 0.776169 0.483517 0.046 Uiso 0.364(5) 1 calc R U P B 2
H78E H 0.501134 0.748543 0.466139 0.046 Uiso 0.364(5) 1 calc R U P B 2
H78F H 0.528482 0.774856 0.522008 0.046 Uiso 0.364(5) 1 calc R U P B 2
C79 C 0.637(4) 0.8392(10) 0.2662(15) 0.030(2) Uani 0.208(7) 1 d D U P B 1
C80 C 0.673(2) 0.8714(6) 0.2960(9) 0.036(2) Uani 0.208(7) 1 d D U P B 1
C81 C 0.6870(13) 0.9032(5) 0.2635(7) 0.036(2) Uani 0.208(7) 1 d D U P B 1
H81 H 0.680518 0.927189 0.278733 0.043 Uiso 0.208(7) 1 calc R U P B 1
C82 C 0.7103(12) 0.8990(4) 0.2094(7) 0.036(2) Uani 0.208(7) 1 d D U P B 1
C83 C 0.6919(14) 0.8648(4) 0.1828(8) 0.031(2) Uani 0.208(7) 1 d D U P B 1
H83 H 0.704247 0.861476 0.144743 0.037 Uiso 0.208(7) 1 calc R U P B 1
C84 C 0.656(2) 0.8349(5) 0.2093(10) 0.029(2) Uani 0.208(7) 1 d D U P B 1
C85 C 0.6601(18) 0.8817(8) 0.3575(8) 0.040(3) Uani 0.208(7) 1 d D U P B 1
H85 H 0.625868 0.861533 0.373151 0.048 Uiso 0.208(7) 1 calc R U P B 1
C86 C 0.6037(17) 0.9175(9) 0.3528(14) 0.039(4) Uani 0.208(7) 1 d D U P B 1
H86A H 0.594398 0.924689 0.391703 0.059 Uiso 0.208(7) 1 calc R U P B 1
H86B H 0.636476 0.937184 0.336693 0.059 Uiso 0.208(7) 1 calc R U P B 1
H86C H 0.544159 0.913386 0.326983 0.059 Uiso 0.208(7) 1 calc R U P B 1
C87 C 0.7537(19) 0.8869(11) 0.3979(15) 0.049(5) Uani 0.208(7) 1 d D U P B 1
H87A H 0.744994 0.893465 0.437228 0.074 Uiso 0.208(7) 1 calc R U P B 1
H87B H 0.788478 0.863758 0.399769 0.074 Uiso 0.208(7) 1 calc R U P B 1
H87C H 0.787332 0.906625 0.382664 0.074 Uiso 0.208(7) 1 calc R U P B 1
C88 C 0.7500(12) 0.9313(5) 0.1807(6) 0.046(2) Uani 0.208(7) 1 d D U P B 1
H88 H 0.726142 0.954463 0.195554 0.055 Uiso 0.208(7) 1 calc R U P B 1
C89 C 0.7190(14) 0.9312(6) 0.1155(7) 0.069(4) Uani 0.208(7) 1 d D U P B 1
H89A H 0.652044 0.930104 0.105605 0.103 Uiso 0.208(7) 1 calc R U P B 1
H89B H 0.740195 0.953834 0.099206 0.103 Uiso 0.208(7) 1 calc R U P B 1
H89C H 0.744683 0.909631 0.098984 0.103 Uiso 0.208(7) 1 calc R U P B 1
C90 C 0.8522(13) 0.9329(9) 0.1965(11) 0.075(5) Uani 0.208(7) 1 d D U P B 1
H90A H 0.871647 0.932955 0.239164 0.112 Uiso 0.208(7) 1 calc R U P B 1
H90B H 0.878245 0.911365 0.180257 0.112 Uiso 0.208(7) 1 calc R U P B 1
H90C H 0.873757 0.955568 0.180478 0.112 Uiso 0.208(7) 1 calc R U P B 1
C91 C 0.6262(17) 0.8001(5) 0.1737(11) 0.027(3) Uani 0.208(7) 1 d D U P B 1
H91 H 0.601204 0.782933 0.200257 0.033 Uiso 0.208(7) 1 calc R U P B 1
C92 C 0.548(2) 0.8081(7) 0.1226(14) 0.036(5) Uani 0.208(7) 1 d D U P B 1
H92A H 0.498951 0.821216 0.136846 0.054 Uiso 0.208(7) 1 calc R U P B 1
H92B H 0.570176 0.823487 0.093800 0.054 Uiso 0.208(7) 1 calc R U P B 1
H92C H 0.524005 0.784783 0.104382 0.054 Uiso 0.208(7) 1 calc R U P B 1
C93 C 0.705(2) 0.7797(10) 0.155(2) 0.033(4) Uani 0.208(7) 1 d D U P B 1
H93A H 0.753596 0.775203 0.188850 0.050 Uiso 0.208(7) 1 calc R U P B 1
H93B H 0.682743 0.756098 0.136792 0.050 Uiso 0.208(7) 1 calc R U P B 1
H93C H 0.728914 0.794802 0.126210 0.050 Uiso 0.208(7) 1 calc R U P B 1
C79' C 0.6398(10) 0.8369(2) 0.2646(4) 0.0267(10) Uani 0.792(7) 1 d D U P B 2
C80' C 0.6628(6) 0.87170(17) 0.2912(2) 0.0375(12) Uani 0.792(7) 1 d D U P B 2
C81' C 0.7166(3) 0.89617(12) 0.2645(2) 0.0382(11) Uani 0.792(7) 1 d D U P B 2
H81' H 0.739357 0.918101 0.284729 0.046 Uiso 0.792(7) 1 calc R U P B 2
C82' C 0.7374(3) 0.88935(12) 0.21019(19) 0.0357(9) Uani 0.792(7) 1 d D U P B 2
C83' C 0.7108(3) 0.85567(11) 0.1839(2) 0.0300(10) Uani 0.792(7) 1 d D U P B 2
H83' H 0.724803 0.850417 0.146743 0.036 Uiso 0.792(7) 1 calc R U P B 2
C84' C 0.6639(5) 0.82920(13) 0.2103(3) 0.0269(11) Uani 0.792(7) 1 d D U P B 2
C85' C 0.6400(5) 0.8823(2) 0.3500(2) 0.0442(14) Uani 0.792(7) 1 d D U P B 2
H85' H 0.607607 0.860712 0.363225 0.053 Uiso 0.792(7) 1 calc R U P B 2
C86' C 0.5736(6) 0.9149(2) 0.3443(4) 0.068(2) Uani 0.792(7) 1 d D U P B 2
H86D H 0.560638 0.920967 0.382769 0.101 Uiso 0.792(7) 1 calc R U P B 2
H86E H 0.601133 0.936414 0.328792 0.101 Uiso 0.792(7) 1 calc R U P B 2
H86F H 0.516511 0.908312 0.317563 0.101 Uiso 0.792(7) 1 calc R U P B 2
C87' C 0.7254(5) 0.8892(3) 0.3974(4) 0.069(2) Uani 0.792(7) 1 d D U P B 2
H87D H 0.706763 0.895934 0.434089 0.104 Uiso 0.792(7) 1 calc R U P B 2
H87E H 0.762662 0.866706 0.403345 0.104 Uiso 0.792(7) 1 calc R U P B 2
H87F H 0.761262 0.909404 0.385221 0.104 Uiso 0.792(7) 1 calc R U P B 2
C88' C 0.7859(3) 0.91767(12) 0.1782(2) 0.0450(11) Uani 0.792(7) 1 d D U P B 2
H88' H 0.811237 0.904252 0.147475 0.054 Uiso 0.792(7) 1 calc R U P B 2
C89' C 0.7178(3) 0.94634(14) 0.1478(3) 0.0650(16) Uani 0.792(7) 1 d D U P B 2
H89D H 0.749774 0.964291 0.127507 0.097 Uiso 0.792(7) 1 calc R U P B 2
H89E H 0.669994 0.933990 0.119343 0.097 Uiso 0.792(7) 1 calc R U P B 2
H89F H 0.689880 0.959172 0.176862 0.097 Uiso 0.792(7) 1 calc R U P B 2
C90' C 0.8665(4) 0.9359(2) 0.2201(3) 0.0613(15) Uani 0.792(7) 1 d D U P B 2
H90D H 0.908792 0.916763 0.238863 0.092 Uiso 0.792(7) 1 calc R U P B 2
H90E H 0.898693 0.952654 0.197978 0.092 Uiso 0.792(7) 1 calc R U P B 2
H90F H 0.843254 0.949936 0.250022 0.092 Uiso 0.792(7) 1 calc R U P B 2
C91' C 0.6402(4) 0.79306(14) 0.1776(3) 0.0282(11) Uani 0.792(7) 1 d D U P B 2
H91' H 0.624344 0.774686 0.206033 0.034 Uiso 0.792(7) 1 calc R U P B 2
C92' C 0.5559(5) 0.79781(18) 0.1289(3) 0.0350(14) Uani 0.792(7) 1 d D U P B 2
H92D H 0.541600 0.774279 0.108312 0.053 Uiso 0.792(7) 1 calc R U P B 2
H92E H 0.503694 0.805540 0.145889 0.053 Uiso 0.792(7) 1 calc R U P B 2
H92F H 0.568182 0.816677 0.101302 0.053 Uiso 0.792(7) 1 calc R U P B 2
C93' C 0.7205(7) 0.7770(3) 0.1530(6) 0.0440(17) Uani 0.792(7) 1 d D U P B 2
H93D H 0.701501 0.753847 0.132444 0.066 Uiso 0.792(7) 1 calc R U P B 2
H93E H 0.738945 0.794765 0.125710 0.066 Uiso 0.792(7) 1 calc R U P B 2
H93F H 0.772352 0.772293 0.185187 0.066 Uiso 0.792(7) 1 calc R U P B 2
C1F C 0.0139(17) 0.8832(4) 0.3827(10) 0.083(4) Uani 0.4 1 d D U P G 4
H1FA H 0.032917 0.864168 0.412533 0.125 Uiso 0.4 1 calc R U P G 4
H1FB H -0.052158 0.881221 0.367617 0.125 Uiso 0.4 1 calc R U P G 4
H1FC H 0.046707 0.879658 0.350589 0.125 Uiso 0.4 1 calc R U P G 4
C2F C 0.0349(9) 0.9194(3) 0.4083(6) 0.091(2) Uani 0.4 1 d D U P G 4
H2FA H 0.101457 0.920537 0.424524 0.109 Uiso 0.4 1 calc R U P G 4
H2FB H 0.002916 0.922095 0.441496 0.109 Uiso 0.4 1 calc R U P G 4
C3F C 0.0107(10) 0.9511(3) 0.3694(5) 0.097(2) Uani 0.4 1 d D U P G 4
H3FA H -0.056744 0.951268 0.356626 0.116 Uiso 0.4 1 calc R U P G 4
H3FB H 0.036908 0.946800 0.334156 0.116 Uiso 0.4 1 calc R U P G 4
C4F C 0.0397(13) 0.9893(3) 0.3922(7) 0.106(3) Uani 0.4 1 d D U P G 4
H4FA H 0.011478 0.993821 0.426603 0.127 Uiso 0.4 1 calc R U P G 4
H4FB H 0.106841 0.988669 0.406608 0.127 Uiso 0.4 1 calc R U P G 4
C5F C 0.0188(11) 1.0220(3) 0.3524(6) 0.116(3) Uani 0.4 1 d D U P G 4
H5FA H -0.048695 1.024221 0.341560 0.139 Uiso 0.4 1 calc R U P G 4
H5FB H 0.040951 1.016238 0.316116 0.139 Uiso 0.4 1 calc R U P G 4
C6F C 0.0565(11) 1.0600(3) 0.3734(7) 0.103(4) Uani 0.4 1 d D U P G 4
H6FA H 0.036777 1.078296 0.342504 0.155 Uiso 0.4 1 calc R U P G 4
H6FB H 0.033374 1.067056 0.408394 0.155 Uiso 0.4 1 calc R U P G 4
H6FC H 0.123535 1.059027 0.382804 0.155 Uiso 0.4 1 calc R U P G 4
C1G C -0.0125(15) 0.8856(7) 0.3893(11) 0.090(4) Uani 0.3 1 d D U P H 2
H1GA H -0.063636 0.868168 0.385934 0.135 Uiso 0.3 1 calc R U P H 2
H1GB H -0.024959 0.903347 0.356977 0.135 Uiso 0.3 1 calc R U P H 2
H1GC H 0.043907 0.872039 0.387792 0.135 Uiso 0.3 1 calc R U P H 2
C2G C -0.0017(10) 0.9056(4) 0.4455(7) 0.085(3) Uani 0.3 1 d D U P H 2
H2GA H 0.010273 0.887778 0.478344 0.102 Uiso 0.3 1 calc R U P H 2
H2GB H -0.058770 0.919167 0.447450 0.102 Uiso 0.3 1 calc R U P H 2
C3G C 0.0769(9) 0.9324(4) 0.4506(6) 0.082(2) Uani 0.3 1 d D U P H 2
H3GA H 0.132114 0.918085 0.446746 0.099 Uiso 0.3 1 calc R U P H 2
H3GB H 0.063432 0.949359 0.416663 0.099 Uiso 0.3 1 calc R U P H 2
C4G C 0.1007(8) 0.9553(3) 0.5042(6) 0.068(3) Uani 0.3 1 d D U P H 2
H4GA H 0.046253 0.970480 0.506761 0.082 Uiso 0.3 1 calc R U P H 2
H4GB H 0.110469 0.938290 0.538100 0.082 Uiso 0.3 1 calc R U P H 2
C5G C 0.1804(9) 0.9806(3) 0.5121(6) 0.067(3) Uani 0.3 1 d D U P H 2
H5GA H 0.235831 0.965261 0.513702 0.081 Uiso 0.3 1 calc R U P H 2
H5GB H 0.173809 0.996106 0.476551 0.081 Uiso 0.3 1 calc R U P H 2
C6G C 0.1975(13) 1.0055(4) 0.5630(6) 0.070(3) Uani 0.3 1 d D U P H 2
H6GA H 0.252223 1.020381 0.562158 0.105 Uiso 0.3 1 calc R U P H 2
H6GB H 0.144712 1.021855 0.561661 0.105 Uiso 0.3 1 calc R U P H 2
H6GC H 0.207066 0.990845 0.599010 0.105 Uiso 0.3 1 calc R U P H 2
C1H C 0.1470(17) 0.9969(8) 0.6065(9) 0.082(4) Uani 0.2 1 d D U P I 1
H1HA H 0.180787 0.993182 0.646623 0.123 Uiso 0.2 1 calc R U P I 1
H1HB H 0.118790 1.021521 0.603198 0.123 Uiso 0.2 1 calc R U P I 1
H1HC H 0.099258 0.978055 0.596982 0.123 Uiso 0.2 1 calc R U P I 1
C2H C 0.2113(18) 0.9940(8) 0.5652(8) 0.081(3) Uani 0.2 1 d D U P I 1
H2HA H 0.260168 1.012605 0.577162 0.097 Uiso 0.2 1 calc R U P I 1
H2HB H 0.240751 0.969396 0.570982 0.097 Uiso 0.2 1 calc R U P I 1
C3H C 0.1765(17) 0.9987(5) 0.5016(8) 0.080(3) Uani 0.2 1 d D U P I 1
H3HA H 0.224668 0.989294 0.481629 0.096 Uiso 0.2 1 calc R U P I 1
H3HB H 0.123391 0.981895 0.490841 0.096 Uiso 0.2 1 calc R U P I 1
C4H C 0.1481(17) 1.0347(5) 0.4758(10) 0.093(3) Uani 0.2 1 d D U P I 1
H4HA H 0.206166 1.046977 0.493830 0.111 Uiso 0.2 1 calc R U P I 1
H4HB H 0.107672 1.040034 0.503773 0.111 Uiso 0.2 1 calc R U P I 1
C5H C 0.1146(18) 1.0666(6) 0.4376(13) 0.101(3) Uani 0.2 1 d D U P I 1
H5HA H 0.069685 1.078441 0.457838 0.121 Uiso 0.2 1 calc R U P I 1
H5HB H 0.077453 1.054775 0.402471 0.121 Uiso 0.2 1 calc R U P I 1
C6H C 0.158(3) 1.0990(7) 0.4127(15) 0.072(3) Uani 0.2 1 d D U P I 1
H6HA H 0.110271 1.114114 0.388781 0.108 Uiso 0.2 1 calc R U P I 1
H6HB H 0.192136 1.113985 0.444686 0.108 Uiso 0.2 1 calc R U P I 1
H6HC H 0.200041 1.089902 0.388344 0.108 Uiso 0.2 1 calc R U P I 1
C1I C -0.014(3) 0.8742(11) 0.4361(18) 0.082(4) Uani 0.1 1 d D U P J 3
H1IA H 0.006548 0.849134 0.447931 0.124 Uiso 0.1 1 calc R U P J 3
H1IB H 0.007500 0.891395 0.468344 0.124 Uiso 0.1 1 calc R U P J 3
H1IC H -0.081012 0.874788 0.426021 0.124 Uiso 0.1 1 calc R U P J 3
C2I C 0.024(7) 0.8853(14) 0.385(3) 0.086(3) Uani 0.1 1 d D U P J 3
H2IA H 0.091357 0.883609 0.395256 0.103 Uiso 0.1 1 calc R U P J 3
H2IB H 0.003185 0.867065 0.353096 0.103 Uiso 0.1 1 calc R U P J 3
C3I C 0.000(3) 0.9226(9) 0.3603(18) 0.088(3) Uani 0.1 1 d D U P J 3
H3IA H 0.018750 0.940672 0.392355 0.105 Uiso 0.1 1 calc R U P J 3
H3IB H -0.067603 0.923953 0.348879 0.105 Uiso 0.1 1 calc R U P J 3
C4I C 0.039(3) 0.9352(8) 0.3096(16) 0.090(4) Uani 0.1 1 d D U P J 3
H4IA H 0.006667 0.921271 0.274967 0.108 Uiso 0.1 1 calc R U P J 3
H4IB H 0.103500 0.927340 0.316832 0.108 Uiso 0.1 1 calc R U P J 3
C5I C 0.036(3) 0.9751(8) 0.2929(16) 0.089(6) Uani 0.1 1 d D U P J 3
H5IA H -0.026616 0.984426 0.292199 0.107 Uiso 0.1 1 calc R U P J 3
H5IB H 0.077823 0.988700 0.324052 0.107 Uiso 0.1 1 calc R U P J 3
C6I C 0.061(3) 0.9846(10) 0.2359(16) 0.085(8) Uani 0.1 1 d D U P J 3
H6IA H 0.056861 1.011420 0.229981 0.127 Uiso 0.1 1 calc R U P J 3
H6IB H 0.123946 0.976472 0.236105 0.127 Uiso 0.1 1 calc R U P J 3
H6IC H 0.019097 0.972181 0.204126 0.127 Uiso 0.1 1 calc R U P J 3
C1J C 0.1008(15) 1.0350(6) 0.5628(11) 0.102(5) Uani 0.2 1 d D U P K 5
H1JA H 0.131075 1.053193 0.541900 0.153 Uiso 0.2 1 calc R U P K 5
H1JB H 0.050545 1.023286 0.535435 0.153 Uiso 0.2 1 calc R U P K 5
H1JC H 0.076532 1.047420 0.593856 0.153 Uiso 0.2 1 calc R U P K 5
C2J C 0.1690(13) 1.0060(6) 0.5893(13) 0.084(4) Uani 0.2 1 d D U P K 5
H2JA H 0.193947 0.992665 0.558862 0.101 Uiso 0.2 1 calc R U P K 5
H2JB H 0.220153 1.017001 0.617773 0.101 Uiso 0.2 1 calc R U P K 5
C3J C 0.1127(14) 0.9812(5) 0.6188(8) 0.079(4) Uani 0.2 1 d D U P K 5
H3JA H 0.084207 0.996024 0.646014 0.094 Uiso 0.2 1 calc R U P K 5
H3JB H 0.153529 0.962797 0.642273 0.094 Uiso 0.2 1 calc R U P K 5
C4J C 0.0386(13) 0.9609(6) 0.5774(8) 0.064(4) Uani 0.2 1 d D U P K 5
H4JA H 0.003319 0.979308 0.550592 0.077 Uiso 0.2 1 calc R U P K 5
H4JB H 0.068216 0.944023 0.553439 0.077 Uiso 0.2 1 calc R U P K 5
C5J C -0.0270(11) 0.9391(4) 0.6041(7) 0.049(3) Uani 0.2 1 d D U P K 5
H5JA H 0.008355 0.922763 0.634429 0.059 Uiso 0.2 1 calc R U P K 5
H5JB H -0.062501 0.956353 0.623886 0.059 Uiso 0.2 1 calc R U P K 5
C6J C -0.0916(11) 0.9162(4) 0.5632(7) 0.050(4) Uani 0.2 1 d D U P K 5
H6JA H -0.131827 0.902901 0.584653 0.075 Uiso 0.2 1 calc R U P K 5
H6JB H -0.128524 0.932069 0.533526 0.075 Uiso 0.2 1 calc R U P K 5
H6JC H -0.057495 0.898398 0.544095 0.075 Uiso 0.2 1 calc R U P K 5
C1K C 0.164(3) 1.1076(7) 0.4063(15) 0.072(3) Uani 0.2 1 d D U P L 6
H1KA H 0.158400 1.126514 0.375712 0.108 Uiso 0.2 1 calc R U P L 6
H1KB H 0.145043 1.117785 0.440764 0.108 Uiso 0.2 1 calc R U P L 6
H1KC H 0.228512 1.099652 0.416856 0.108 Uiso 0.2 1 calc R U P L 6
C2K C 0.1075(18) 1.0761(6) 0.3847(12) 0.101(4) Uani 0.2 1 d D U P L 6
H2KA H 0.128202 1.069515 0.348238 0.122 Uiso 0.2 1 calc R U P L 6
H2KB H 0.046204 1.087329 0.371725 0.122 Uiso 0.2 1 calc R U P L 6
C3K C 0.0867(15) 1.0403(6) 0.4077(13) 0.111(3) Uani 0.2 1 d D U P L 6
H3KA H 0.112431 1.038179 0.450012 0.133 Uiso 0.2 1 calc R U P L 6
H3KB H 0.109650 1.019717 0.386620 0.133 Uiso 0.2 1 calc R U P L 6
C4K C -0.0180(15) 1.0414(9) 0.3955(12) 0.119(4) Uani 0.2 1 d D U P L 6
H4KA H -0.035100 1.066281 0.379262 0.142 Uiso 0.2 1 calc R U P L 6
H4KB H -0.038215 1.023724 0.363179 0.142 Uiso 0.2 1 calc R U P L 6
C5K C -0.0764(17) 1.0345(10) 0.4377(12) 0.129(5) Uani 0.2 1 d D U P L 6
H5KA H -0.072999 1.057578 0.460880 0.155 Uiso 0.2 1 calc R U P L 6
H5KB H -0.042992 1.015671 0.464498 0.155 Uiso 0.2 1 calc R U P L 6
C6K C -0.1722(18) 1.0233(9) 0.4291(16) 0.130(8) Uani 0.2 1 d D U P L 6
H6KA H -0.190197 1.021157 0.467166 0.195 Uiso 0.2 1 calc R U P L 6
H6KB H -0.210537 1.041904 0.405364 0.195 Uiso 0.2 1 calc R U P L 6
H6KC H -0.180105 0.999403 0.409034 0.195 Uiso 0.2 1 calc R U P L 6
C1L C 0.023(4) 0.8725(12) 0.406(3) 0.088(5) Uani 0.1 1 d D U P M 7
H1LA H 0.026183 0.850501 0.430574 0.131 Uiso 0.1 1 calc R U P M 7
H1LB H -0.005300 0.866134 0.365533 0.131 Uiso 0.1 1 calc R U P M 7
H1LC H 0.085416 0.881799 0.406793 0.131 Uiso 0.1 1 calc R U P M 7
C2L C -0.031(3) 0.9014(10) 0.4278(19) 0.088(3) Uani 0.1 1 d D U P M 7
H2LA H -0.002724 0.906901 0.468852 0.105 Uiso 0.1 1 calc R U P M 7
H2LB H -0.093201 0.891278 0.427701 0.105 Uiso 0.1 1 calc R U P M 7
C3L C -0.042(2) 0.9369(9) 0.394(2) 0.089(3) Uani 0.1 1 d D U P M 7
H3LA H -0.081566 0.953956 0.411281 0.107 Uiso 0.1 1 calc R U P M 7
H3LB H -0.072186 0.931987 0.353124 0.107 Uiso 0.1 1 calc R U P M 7
C4L C 0.050(3) 0.9551(9) 0.395(2) 0.094(3) Uani 0.1 1 d D U P M 7
H4LA H 0.088524 0.951151 0.434510 0.113 Uiso 0.1 1 calc R U P M 7
H4LB H 0.080120 0.942105 0.366769 0.113 Uiso 0.1 1 calc R U P M 7
C5L C 0.050(4) 0.9953(11) 0.382(3) 0.107(3) Uani 0.1 1 d D U P M 7
H5LA H -0.009812 1.004800 0.388350 0.128 Uiso 0.1 1 calc R U P M 7
H5LB H 0.048492 0.997259 0.339635 0.128 Uiso 0.1 1 calc R U P M 7
C6L C 0.120(3) 1.0224(10) 0.411(2) 0.102(5) Uani 0.1 1 d D U P M 7
H6LA H 0.104056 1.047020 0.394326 0.153 Uiso 0.1 1 calc R U P M 7
H6LB H 0.121106 1.022750 0.452831 0.153 Uiso 0.1 1 calc R U P M 7
H6LC H 0.180007 1.015132 0.403618 0.153 Uiso 0.1 1 calc R U P M 7
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 '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'
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
O1A K1 O1B 82.9(3) . . ?
O1B' K1 O1A' 79.4(9) . . ?
O1B' K1 C48 131.2(6) . . ?
O1A K1 C48 127.65(19) . . ?
O1B K1 C48 130.99(18) . . ?
O1A' K1 C48 127.1(4) . . ?
O1B' K1 C49 142.0(5) . . ?
O1A K1 C49 102.73(18) . . ?
O1B K1 C49 144.94(15) . . ?
O1A' K1 C49 102.1(4) . . ?
C48 K1 C49 25.74(6) . . ?
O1B' K1 C53 105.5(6) . . ?
O1A K1 C53 130.1(3) . . ?
O1B K1 C53 105.64(17) . . ?
O1A' K1 C53 129.8(6) . . ?
C48 K1 C53 25.75(6) . . ?
C49 K1 C53 44.74(6) . . ?
O1B' K1 C50 122.0(5) . . ?
O1A K1 C50 84.3(2) . . ?
O1B K1 C50 126.44(15) . . ?
O1A' K1 C50 83.8(5) . . ?
C48 K1 C50 44.30(6) . . ?
C49 K1 C50 24.98(6) . . ?
C53 K1 C50 50.66(6) . . ?
O1B' K1 C52 92.1(5) . . ?
O1A K1 C52 107.7(3) . . ?
O1B K1 C52 94.27(15) . . ?
O1A' K1 C52 107.6(7) . . ?
C48 K1 C52 44.31(6) . . ?
C49 K1 C52 50.86(6) . . ?
C53 K1 C52 24.79(6) . . ?
C50 K1 C52 42.29(6) . . ?
O1B' K1 C51 99.5(5) . . ?
O1A K1 C51 86.7(3) . . ?
O1B K1 C51 103.45(14) . . ?
O1A' K1 C51 86.4(6) . . ?
C48 K1 C51 51.44(6) . . ?
C49 K1 C51 43.60(6) . . ?
C53 K1 C51 43.42(6) . . ?
C50 K1 C51 23.93(6) . . ?
C52 K1 C51 24.00(6) . . ?
O1B' K1 C5B' 21.2(4) . . ?
O1A' K1 C5B' 75.6(5) . . ?
C48 K1 C5B' 148.6(3) . . ?
C49 K1 C5B' 163.0(3) . . ?
C53 K1 C5B' 124.2(3) . . ?
C50 K1 C5B' 140.2(3) . . ?
C52 K1 C5B' 113.2(3) . . ?
C51 K1 C5B' 119.6(3) . . ?
O1B' K1 Sb3 99.0(6) . . ?
O1A K1 Sb3 122.3(3) . . ?
O1B K1 Sb3 93.77(16) . . ?
O1A' K1 Sb3 122.4(7) . . ?
C48 K1 Sb3 97.18(4) . . ?
C49 K1 Sb3 110.94(5) . . ?
C53 K1 Sb3 106.34(5) . . ?
C50 K1 Sb3 135.83(5) . . ?
C52 K1 Sb3 129.93(5) . . ?
C51 K1 Sb3 148.15(5) . . ?
C5B' K1 Sb3 83.6(3) . . ?
O1C K2 C64' 89.2(4) . . ?
O1C K2 Sb3 126.54(16) . . ?
O1C' K2 Sb3 125.54(18) . . ?
C64' K2 Sb3 37.7(4) . . ?
O1C' K2 C64 88.1(3) . . ?
Sb3 K2 C64 37.7(2) . . ?
O1C K2 Sb1 81.12(15) . . ?
O1C' K2 Sb1 85.43(17) . . ?
C64' K2 Sb1 162.2(3) . . ?
Sb3 K2 Sb1 146.67(2) . . ?
C64 K2 Sb1 160.20(19) . . ?
O1C' K2 C5C' 21.3(2) . . ?
Sb3 K2 C5C' 104.36(13) . . ?
C64 K2 C5C' 66.9(2) . . ?
Sb1 K2 C5C' 105.54(13) . . ?
O1C K2 C5C 21.39(13) . . ?
C64' K2 C5C 95.8(4) . . ?
Sb3 K2 C5C 128.17(10) . . ?
Sb1 K2 C5C 70.12(9) . . ?
O1C K2 Sb2 135.16(15) . . ?
O1C' K2 Sb2 126.00(17) . . ?
C64' K2 Sb2 114.1(4) . . ?
Sb3 K2 Sb2 86.662(14) . . ?
C64 K2 Sb2 115.7(2) . . ?
Sb1 K2 Sb2 82.928(13) . . ?
C5C' K2 Sb2 134.35(13) . . ?
C5C K2 Sb2 144.76(9) . . ?
O1D K3 O1E 113.41(10) . . ?
O1E' K3 O1D' 106.0(4) . . ?
O1D K3 C2D 24.66(10) . . ?
O1E K3 C2D 137.85(10) . . ?
O1D K3 Sb1 109.64(12) . . ?
O1E' K3 Sb1 118.31(6) . . ?
O1E K3 Sb1 118.31(6) . . ?
O1D' K3 Sb1 113.8(5) . . ?
C2D K3 Sb1 93.63(8) . . ?
O1D K3 C2E 125.97(16) . . ?
O1E K3 C2E 21.46(13) . . ?
C2D K3 C2E 149.56(16) . . ?
Sb1 K3 C2E 96.85(12) . . ?
O1D K3 Sb2 116.08(10) . . ?
O1E' K3 Sb2 112.42(6) . . ?
O1E K3 Sb2 112.42(6) . . ?
O1D' K3 Sb2 121.8(4) . . ?
C2D K3 Sb2 96.68(7) . . ?
Sb1 K3 Sb2 83.973(16) . . ?
C2E K3 Sb2 112.76(13) . . ?
C5A O1A C2A 109.1(6) . . ?
C5A O1A K1 125.2(6) . . ?
C2A O1A K1 122.8(7) . . ?
O1A C2A C3A 106.8(6) . . ?
C2A C3A C4A 105.0(6) . . ?
C5A C4A C3A 100.9(6) . . ?
C4A C5A O1A 108.5(6) . . ?
C5A' O1A' C2A' 106.0(12) . . ?
C5A' O1A' K1 121.0(10) . . ?
C2A' O1A' K1 132.4(11) . . ?
O1A' C2A' C3A' 106.6(10) . . ?
C2A' C3A' C4A' 102.3(10) . . ?
C5A' C4A' C3A' 94.2(10) . . ?
O1A' C5A' C4A' 106.9(12) . . ?
C5B O1B C2B 108.6(4) . . ?
C5B O1B K1 123.3(4) . . ?
C2B O1B K1 127.5(4) . . ?
O1B C2B C3B 106.8(5) . . ?
C2B C3B C4B 102.7(4) . . ?
C5B C4B C3B 101.7(4) . . ?
O1B C5B C4B 104.5(4) . . ?
C2B' O1B' C5B' 109.9(13) . . ?
C2B' O1B' K1 132.0(14) . . ?
C5B' O1B' K1 117.1(12) . . ?
O1B' C2B' C3B' 107.7(12) . . ?
C2B' C3B' C4B' 103.6(11) . . ?
C5B' C4B' C3B' 102.5(10) . . ?
O1B' C5B' C4B' 107.2(11) . . ?
O1B' C5B' K1 41.6(9) . . ?
C4B' C5B' K1 148.8(10) . . ?
C2C O1C C5C 104.6(5) . . ?
C2C O1C K2 136.4(4) . . ?
C5C O1C K2 116.7(4) . . ?
O1C C2C C3C 106.9(5) . . ?
C2C C3C C4C 103.8(5) . . ?
C5C C4C C3C 103.8(4) . . ?
O1C C5C C4C 103.9(5) . . ?
O1C C5C K2 41.9(3) . . ?
C4C C5C K2 138.8(3) . . ?
C5C' O1C' C2C' 106.8(6) . . ?
C5C' O1C' K2 116.1(5) . . ?
C2C' O1C' K2 135.3(5) . . ?
O1C' C2C' C3C' 103.7(6) . . ?
C4C' C3C' C2C' 105.0(6) . . ?
C5C' C4C' C3C' 103.8(6) . . ?
O1C' C5C' C4C' 106.8(6) . . ?
O1C' C5C' K2 42.7(4) . . ?
C4C' C5C' K2 127.4(5) . . ?
C5D O1D C2D 109.7(4) . . ?
C5D O1D K3 142.7(3) . . ?
C2D O1D K3 106.2(2) . . ?
O1D C2D C3D 106.4(4) . . ?
O1D C2D K3 49.1(2) . . ?
C3D C2D K3 155.4(3) . . ?
C2D C3D C4D 100.2(4) . . ?
C5D C4D C3D 101.8(4) . . ?
O1D C5D C4D 105.1(4) . . ?
C2D' O1D' C5D' 109.6(12) . . ?
C2D' O1D' K3 128.1(11) . . ?
C5D' O1D' K3 119.6(11) . . ?
O1D' C2D' C3D' 106.7(12) . . ?
C2D' C3D' C4D' 103.8(12) . . ?
C5D' C4D' C3D' 101.6(12) . . ?
O1D' C5D' C4D' 104.8(12) . . ?
C5E O1E C2E 109.7(5) . . ?
C5E O1E K3 124.1(6) . . ?
C2E O1E K3 116.2(3) . . ?
O1E C2E C3E 105.4(5) . . ?
O1E C2E K3 42.4(2) . . ?
C3E C2E K3 128.3(5) . . ?
C2E C3E C4E 103.5(5) . . ?
C5E C4E C3E 98.2(7) . . ?
O1E C5E C4E 107.2(5) . . ?
C2E' O1E' C5E' 106.1(11) . . ?
C2E' O1E' K3 126.5(7) . . ?
C5E' O1E' K3 124.4(16) . . ?
O1E' C2E' C3E' 111.7(10) . . ?
C2E' C3E' C4E' 100.6(10) . . ?
C5E' C4E' C3E' 102.9(14) . . ?
O1E' C5E' C4E' 106.3(13) . . ?
C17' Sb1 C2 95.7(3) . . ?
C2 Sb1 C17 95.2(3) . . ?
C17' Sb1 K3 84.5(3) . . ?
C2 Sb1 K3 135.20(7) . . ?
C17 Sb1 K3 77.9(3) . . ?
C17' Sb1 K2 118.7(2) . . ?
C2 Sb1 K2 120.47(7) . . ?
C17 Sb1 K2 126.4(2) . . ?
K3 Sb1 K2 97.464(16) . . ?
C3 C2 C7 117.7(2) . . ?
C3 C2 Sb1 120.87(17) . . ?
C7 C2 Sb1 121.38(18) . . ?
C4 C3 C2 119.9(2) . . ?
C4 C3 C8' 117.4(5) . . ?
C2 C3 C8' 121.4(5) . . ?
C4 C3 C8 115.8(4) . . ?
C2 C3 C8 123.8(4) . . ?
C5 C4 C3 122.6(3) . . ?
C4 C5 C6 117.2(2) . . ?
C4 C5 C11 122.0(3) . . ?
C6 C5 C11 120.7(3) . . ?
C5 C6 C7 122.6(3) . . ?
C6 C7 C2 120.1(2) . . ?
C6 C7 C14' 117.2(5) . . ?
C2 C7 C14' 122.3(5) . . ?
C6 C7 C14 116.5(6) . . ?
C2 C7 C14 122.9(6) . . ?
C9 C8 C10 110.0(6) . . ?
C9 C8 C3 111.3(5) . . ?
C10 C8 C3 114.2(5) . . ?
C13 C11 C12 111.5(3) . . ?
C13 C11 C5 113.1(3) . . ?
C12 C11 C5 109.4(3) . . ?
C7 C14 C15 113.9(9) . . ?
C7 C14 C16 113.0(8) . . ?
C15 C14 C16 109.7(8) . . ?
C3 C8' C10' 107.6(6) . . ?
C3 C8' C9' 115.7(6) . . ?
C10' C8' C9' 111.5(7) . . ?
C16' C14' C7 111.9(6) . . ?
C16' C14' C15' 111.6(7) . . ?
C7 C14' C15' 110.2(7) . . ?
C18 C17 C22 117.8(6) . . ?
C18 C17 Sb1 120.3(5) . . ?
C22 C17 Sb1 121.8(5) . . ?
C19 C18 C17 119.6(6) . . ?
C19 C18 C23 117.3(5) . . ?
C17 C18 C23 123.1(6) . . ?
C20 C19 C18 122.7(5) . . ?
C19 C20 C21 118.1(5) . . ?
C19 C20 C26 120.5(5) . . ?
C21 C20 C26 121.4(5) . . ?
C20 C21 C22 121.7(5) . . ?
C21 C22 C17 120.0(5) . . ?
C21 C22 C29 118.6(5) . . ?
C17 C22 C29 121.4(5) . . ?
C18 C23 C24 111.8(5) . . ?
C18 C23 C25 111.2(5) . . ?
C24 C23 C25 110.3(6) . . ?
C28 C26 C20 112.2(6) . . ?
C28 C26 C27 110.7(7) . . ?
C20 C26 C27 110.5(6) . . ?
C22 C29 C31 114.3(5) . . ?
C22 C29 C30 111.8(6) . . ?
C31 C29 C30 109.0(7) . . ?
C22' C17' C18' 118.8(6) . . ?
C22' C17' Sb1 120.8(5) . . ?
C18' C17' Sb1 120.4(5) . . ?
C19' C18' C17' 119.7(6) . . ?
C19' C18' C23' 116.8(6) . . ?
C17' C18' C23' 123.5(6) . . ?
C20' C19' C18' 122.1(6) . . ?
C19' C20' C21' 117.6(5) . . ?
C19' C20' C26' 121.9(6) . . ?
C21' C20' C26' 120.5(6) . . ?
C20' C21' C22' 122.6(6) . . ?
C21' C22' C17' 119.2(6) . . ?
C21' C22' C29' 118.5(6) . . ?
C17' C22' C29' 122.3(6) . . ?
C18' C23' C24' 112.5(6) . . ?
C18' C23' C25' 112.1(6) . . ?
C24' C23' C25' 111.1(7) . . ?
C28' C26' C20' 111.7(7) . . ?
C28' C26' C27' 110.2(8) . . ?
C20' C26' C27' 111.2(8) . . ?
C22' C29' C30' 110.4(6) . . ?
C22' C29' C31' 115.1(6) . . ?
C30' C29' C31' 111.4(7) . . ?
C48 Sb2 C33 94.27(9) . . ?
C48 Sb2 K3 128.18(6) . . ?
C33 Sb2 K3 78.47(7) . . ?
C48 Sb2 K2 128.81(6) . . ?
C33 Sb2 K2 123.32(6) . . ?
K3 Sb2 K2 95.177(16) . . ?
C38 C33 C34 118.0(2) . . ?
C38 C33 Sb2 121.33(17) . . ?
C34 C33 Sb2 120.59(17) . . ?
C35 C34 C33 120.1(2) . . ?
C35 C34 C39 118.2(2) . . ?
C33 C34 C39 121.7(2) . . ?
C34 C35 C36 122.4(2) . . ?
C37 C36 C35 117.2(2) . . ?
C37 C36 C42 121.8(2) . . ?
C35 C36 C42 120.9(2) . . ?
C36 C37 C38 122.7(2) . . ?
C37 C38 C33 119.5(2) . . ?
C37 C38 C45 116.6(2) . . ?
C33 C38 C45 123.9(2) . . ?
C41 C39 C40 110.6(2) . . ?
C41 C39 C34 110.7(2) . . ?
C40 C39 C34 114.3(2) . . ?
C44 C42 C43 111.0(3) . . ?
C44 C42 C36 110.5(3) . . ?
C43 C42 C36 112.9(2) . . ?
C38 C45 C46 111.7(2) . . ?
C38 C45 C47 112.4(2) . . ?
C46 C45 C47 109.8(2) . . ?
C49 C48 C53 117.9(2) . . ?
C49 C48 Sb2 121.07(16) . . ?
C53 C48 Sb2 121.03(17) . . ?
C49 C48 K1 77.58(14) . . ?
C53 C48 K1 78.28(14) . . ?
Sb2 C48 K1 114.76(9) . . ?
C50 C49 C48 119.8(2) . . ?
C50 C49 C54 116.8(2) . . ?
C48 C49 C54 123.5(2) . . ?
C50 C49 K1 81.72(15) . . ?
C48 C49 K1 76.67(14) . . ?
C54 C49 K1 110.76(15) . . ?
C51 C50 C49 122.5(2) . . ?
C51 C50 K1 81.94(16) . . ?
C49 C50 K1 73.30(14) . . ?
C50 C51 C52 117.4(2) . . ?
C50 C51 C57 121.1(2) . . ?
C52 C51 C57 121.4(2) . . ?
C50 C51 K1 74.12(15) . . ?
C52 C51 K1 74.35(15) . . ?
C57 C51 K1 123.28(18) . . ?
C51 C52 C53 122.3(2) . . ?
C51 C52 K1 81.65(16) . . ?
C53 C52 K1 73.85(14) . . ?
C52 C53 C48 120.1(2) . . ?
C52 C53 C60 119.0(2) . . ?
C48 C53 C60 121.0(2) . . ?
C52 C53 K1 81.36(15) . . ?
C48 C53 K1 75.96(14) . . ?
C60 C53 K1 111.61(15) . . ?
C49 C54 C55 110.7(2) . . ?
C49 C54 C56 112.9(2) . . ?
C55 C54 C56 110.4(2) . . ?
C59 C57 C58 110.7(3) . . ?
C59 C57 C51 112.1(2) . . ?
C58 C57 C51 110.5(3) . . ?
C53 C60 C62 110.7(2) . . ?
C53 C60 C61 114.6(2) . . ?
C62 C60 C61 109.3(2) . . ?
C79' Sb3 C64' 96.7(12) . . ?
C79 Sb3 C64 94.1(17) . . ?
C79' Sb3 K2 140.8(4) . . ?
C79 Sb3 K2 143.2(17) . . ?
C64' Sb3 K2 70.8(15) . . ?
C64 Sb3 K2 71.5(8) . . ?
C79' Sb3 K1 104.3(5) . . ?
C79 Sb3 K1 102.5(19) . . ?
C64' Sb3 K1 132.3(6) . . ?
C64 Sb3 K1 135.5(3) . . ?
K2 Sb3 K1 111.479(15) . . ?
C69 C64 C65 117.2(6) . . ?
C69 C64 Sb3 122.3(5) . . ?
C65 C64 Sb3 120.5(5) . . ?
C69 C64 K2 99.2(13) . . ?
C65 C64 K2 99.4(14) . . ?
Sb3 C64 K2 70.8(6) . . ?
C66 C65 C64 119.8(6) . . ?
C66 C65 C70 116.7(6) . . ?
C64 C65 C70 123.4(6) . . ?
C67 C66 C65 122.4(6) . . ?
C66 C67 C68 117.4(5) . . ?
C66 C67 C73 123.3(6) . . ?
C68 C67 C73 119.3(6) . . ?
C67 C68 C69 122.3(6) . . ?
C68 C69 C64 120.2(6) . . ?
C68 C69 C76 117.9(6) . . ?
C64 C69 C76 121.8(6) . . ?
C65 C70 C72 112.5(7) . . ?
C65 C70 C71 110.9(7) . . ?
C72 C70 C71 110.3(7) . . ?
C74 C73 C75 111.1(6) . . ?
C74 C73 C67 111.8(5) . . ?
C75 C73 C67 112.6(5) . . ?
C69 C76 C77 111.7(7) . . ?
C69 C76 C78 111.7(7) . . ?
C77 C76 C78 109.9(9) . . ?
C69' C64' C65' 119.4(11) . . ?
C69' C64' Sb3 119.4(10) . . ?
C65' C64' Sb3 119.8(10) . . ?
C69' C64' K2 103(2) . . ?
C65' C64' K2 106(2) . . ?
Sb3 C64' K2 71.6(11) . . ?
C66' C65' C64' 118.4(10) . . ?
C66' C65' C70' 118.1(10) . . ?
C64' C65' C70' 123.4(11) . . ?
C67' C66' C65' 123.1(10) . . ?
C66' C67' C68' 117.0(9) . . ?
C66' C67' C73' 123.5(9) . . ?
C68' C67' C73' 119.4(9) . . ?
C67' C68' C69' 123.1(10) . . ?
C68' C69' C64' 119.0(11) . . ?
C68' C69' C76' 117.7(10) . . ?
C64' C69' C76' 123.3(11) . . ?
C65' C70' C72' 113.3(12) . . ?
C65' C70' C71' 111.6(12) . . ?
C72' C70' C71' 111.3(12) . . ?
C74' C73' C75' 112.5(9) . . ?
C74' C73' C67' 112.6(8) . . ?
C75' C73' C67' 112.3(8) . . ?
C69' C76' C77' 113.6(12) . . ?
C69' C76' C78' 111.6(12) . . ?
C77' C76' C78' 110.6(14) . . ?
C80 C79 C84 115.1(12) . . ?
C80 C79 Sb3 123.5(11) . . ?
C84 C79 Sb3 121.4(11) . . ?
C79 C80 C81 119.3(18) . . ?
C79 C80 C85 123.9(15) . . ?
C81 C80 C85 111.3(14) . . ?
C82 C81 C80 119.4(13) . . ?
C81 C82 C83 116.3(11) . . ?
C81 C82 C88 120.6(11) . . ?
C83 C82 C88 123.2(12) . . ?
C82 C83 C84 123.4(13) . . ?
C83 C84 C79 119.5(13) . . ?
C83 C84 C91 119.5(13) . . ?
C79 C84 C91 120.5(13) . . ?
C80 C85 C87 109.8(17) . . ?
C80 C85 C86 107.9(15) . . ?
C87 C85 C86 111.2(16) . . ?
C90 C88 C89 110.2(16) . . ?
C90 C88 C82 112.8(15) . . ?
C89 C88 C82 112.2(11) . . ?
C92 C91 C93 112.3(17) . . ?
C92 C91 C84 111.5(15) . . ?
C93 C91 C84 113.6(16) . . ?
C84' C79' C80' 119.1(4) . . ?
C84' C79' Sb3 120.7(3) . . ?
C80' C79' Sb3 120.0(4) . . ?
C79' C80' C81' 118.1(5) . . ?
C79' C80' C85' 122.8(4) . . ?
C81' C80' C85' 118.8(4) . . ?
C82' C81' C80' 122.6(4) . . ?
C81' C82' C83' 117.7(3) . . ?
C81' C82' C88' 122.6(4) . . ?
C83' C82' C88' 119.6(4) . . ?
C82' C83' C84' 122.1(4) . . ?
C83' C84' C79' 119.9(4) . . ?
C83' C84' C91' 117.1(4) . . ?
C79' C84' C91' 123.1(4) . . ?
C80' C85' C86' 111.8(5) . . ?
C80' C85' C87' 113.0(5) . . ?
C86' C85' C87' 111.6(5) . . ?
C89' C88' C82' 110.3(4) . . ?
C89' C88' C90' 111.6(5) . . ?
C82' C88' C90' 111.3(4) . . ?
C84' C91' C92' 110.6(4) . . ?
C84' C91' C93' 113.0(5) . . ?
C92' C91' C93' 110.6(5) . . ?
C1F C2F C3F 116.5(13) . . ?
C2F C3F C4F 118.6(11) . . ?
C5F C4F C3F 119.5(12) . . ?
C4F C5F C6F 119.5(11) . . ?
C1G C2G C3G 109.3(14) . . ?
C4G C3G C2G 118.5(12) . . ?
C5G C4G C3G 120.1(11) . . ?
C6G C5G C4G 119.0(12) . . ?
C3H C2H C1H 119.8(19) . . ?
C4H C3H C2H 122.0(18) . . ?
C3H C4H C5H 168(2) . . ?
C4H C5H C6H 136(2) . . ?
C3I C2I C1I 117(2) . . ?
C2I C3I C4I 119(2) . . ?
C3I C4I C5I 121(2) . . ?
C6I C5I C4I 117(2) . . ?
C3J C2J C1J 102.4(15) . . ?
C2J C3J C4J 114.0(15) . . ?
C5J C4J C3J 116.8(14) . . ?
C6J C5J C4J 115.4(13) . . ?
C1K C2K C3K 136(2) . . ?
C2K C3K C4K 101.1(16) . . ?
C5K C4K C3K 126(2) . . ?
C4K C5K C6K 131(2) . . ?
C1L C2L C3L 116(2) . . ?
C2L C3L C4L 111(2) . . ?
C5L C4L C3L 117(2) . . ?
C4L C5L C6L 125(3) . . ?
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
K1 O1B' 2.617(19) . ?
K1 O1A 2.674(7) . ?
K1 O1B 2.702(6) . ?
K1 O1A' 2.745(16) . ?
K1 C48 3.173(2) . ?
K1 C49 3.184(3) . ?
K1 C53 3.202(2) . ?
K1 C50 3.290(3) . ?
K1 C52 3.296(3) . ?
K1 C51 3.387(3) . ?
K1 C5B' 3.505(16) . ?
K1 Sb3 3.5421(8) . ?
K2 O1C 2.633(6) . ?
K2 O1C' 2.649(7) . ?
K2 C64' 3.41(5) . ?
K2 Sb3 3.4217(6) . ?
K2 C64 3.43(3) . ?
K2 Sb1 3.4966(6) . ?
K2 C5C' 3.511(7) . ?
K2 C5C 3.522(5) . ?
K2 Sb2 3.5583(8) . ?
K3 O1D 2.606(4) . ?
K3 O1E' 2.638(2) . ?
K3 O1E 2.638(2) . ?
K3 O1D' 2.826(18) . ?
K3 C2D 3.310(4) . ?
K3 Sb1 3.4597(9) . ?
K3 C2E 3.514(7) . ?
K3 Sb2 3.5234(7) . ?
O1A C5A 1.433(10) . ?
O1A C2A 1.440(12) . ?
C2A C3A 1.445(7) . ?
C3A C4A 1.588(9) . ?
C4A C5A 1.427(8) . ?
O1A' C5A' 1.434(13) . ?
O1A' C2A' 1.441(14) . ?
C2A' C3A' 1.485(12) . ?
C3A' C4A' 1.619(13) . ?
C4A' C5A' 1.469(12) . ?
O1B C5B 1.443(6) . ?
O1B C2B 1.445(7) . ?
C2B C3B 1.500(6) . ?
C3B C4B 1.523(6) . ?
C4B C5B 1.495(6) . ?
O1B' C2B' 1.418(13) . ?
O1B' C5B' 1.426(13) . ?
C2B' C3B' 1.490(13) . ?
C3B' C4B' 1.527(13) . ?
C4B' C5B' 1.507(13) . ?
O1C C2C 1.417(7) . ?
O1C C5C 1.438(7) . ?
C2C C3C 1.512(8) . ?
C3C C4C 1.524(7) . ?
C4C C5C 1.507(7) . ?
O1C' C5C' 1.418(9) . ?
O1C' C2C' 1.423(9) . ?
C2C' C3C' 1.567(9) . ?
C3C' C4C' 1.512(10) . ?
C4C' C5C' 1.473(9) . ?
O1D C5D 1.422(5) . ?
O1D C2D 1.438(5) . ?
C2D C3D 1.496(5) . ?
C3D C4D 1.534(7) . ?
C4D C5D 1.515(7) . ?
O1D' C2D' 1.428(13) . ?
O1D' C5D' 1.435(13) . ?
C2D' C3D' 1.504(13) . ?
C3D' C4D' 1.523(14) . ?
C4D' C5D' 1.503(13) . ?
O1E C5E 1.425(7) . ?
O1E C2E 1.433(7) . ?
C2E C3E 1.445(7) . ?
C3E C4E 1.571(8) . ?
C4E C5E 1.512(8) . ?
O1E' C2E' 1.429(12) . ?
O1E' C5E' 1.435(13) . ?
C2E' C3E' 1.483(12) . ?
C3E' C4E' 1.541(13) . ?
C4E' C5E' 1.499(14) . ?
Sb1 C17' 2.188(8) . ?
Sb1 C2 2.197(2) . ?
Sb1 C17 2.208(7) . ?
C2 C3 1.412(4) . ?
C2 C7 1.413(3) . ?
C3 C4 1.398(4) . ?
C3 C8' 1.522(8) . ?
C3 C8 1.553(7) . ?
C4 C5 1.381(4) . ?
C5 C6 1.385(4) . ?
C5 C11 1.526(4) . ?
C6 C7 1.391(3) . ?
C7 C14' 1.521(8) . ?
C7 C14 1.528(10) . ?
C8 C9 1.525(8) . ?
C8 C10 1.552(7) . ?
C11 C13 1.523(5) . ?
C11 C12 1.525(4) . ?
C14 C15 1.533(10) . ?
C14 C16 1.534(10) . ?
C8' C10' 1.522(9) . ?
C8' C9' 1.531(9) . ?
C14' C16' 1.517(9) . ?
C14' C15' 1.528(9) . ?
C17 C18 1.420(7) . ?
C17 C22 1.424(8) . ?
C18 C19 1.402(7) . ?
C18 C23 1.518(7) . ?
C19 C20 1.381(7) . ?
C20 C21 1.388(7) . ?
C20 C26 1.526(7) . ?
C21 C22 1.406(7) . ?
C22 C29 1.517(7) . ?
C23 C24 1.533(8) . ?
C23 C25 1.538(8) . ?
C26 C28 1.490(9) . ?
C26 C27 1.527(9) . ?
C29 C31 1.526(8) . ?
C29 C30 1.538(9) . ?
C17' C22' 1.405(8) . ?
C17' C18' 1.413(8) . ?
C18' C19' 1.399(8) . ?
C18' C23' 1.522(8) . ?
C19' C20' 1.383(8) . ?
C20' C21' 1.388(8) . ?
C20' C26' 1.524(8) . ?
C21' C22' 1.400(8) . ?
C22' C29' 1.512(7) . ?
C23' C24' 1.523(8) . ?
C23' C25' 1.535(9) . ?
C26' C28' 1.503(9) . ?
C26' C27' 1.525(10) . ?
C29' C30' 1.529(9) . ?
C29' C31' 1.531(8) . ?
Sb2 C48 2.196(2) . ?
Sb2 C33 2.210(2) . ?
C33 C38 1.412(3) . ?
C33 C34 1.418(3) . ?
C34 C35 1.388(3) . ?
C34 C39 1.529(3) . ?
C35 C36 1.393(4) . ?
C36 C37 1.383(3) . ?
C36 C42 1.519(3) . ?
C37 C38 1.401(3) . ?
C38 C45 1.528(3) . ?
C39 C41 1.521(4) . ?
C39 C40 1.524(4) . ?
C42 C44 1.501(5) . ?
C42 C43 1.505(4) . ?
C45 C46 1.533(4) . ?
C45 C47 1.536(4) . ?
C48 C49 1.416(3) . ?
C48 C53 1.421(3) . ?
C49 C50 1.404(3) . ?
C49 C54 1.528(3) . ?
C50 C51 1.388(3) . ?
C51 C52 1.392(4) . ?
C51 C57 1.521(3) . ?
C52 C53 1.398(3) . ?
C53 C60 1.519(3) . ?
C54 C55 1.532(4) . ?
C54 C56 1.534(4) . ?
C57 C59 1.514(4) . ?
C57 C58 1.515(4) . ?
C60 C62 1.528(3) . ?
C60 C61 1.535(3) . ?
Sb3 C79' 2.195(4) . ?
Sb3 C79 2.203(13) . ?
Sb3 C64' 2.203(11) . ?
Sb3 C64 2.217(7) . ?
C64 C69 1.414(7) . ?
C64 C65 1.418(8) . ?
C65 C66 1.409(7) . ?
C65 C70 1.522(7) . ?
C66 C67 1.381(7) . ?
C67 C68 1.384(7) . ?
C67 C73 1.526(6) . ?
C68 C69 1.404(7) . ?
C69 C76 1.520(7) . ?
C70 C72 1.535(8) . ?
C70 C71 1.536(8) . ?
C73 C74 1.490(7) . ?
C73 C75 1.518(8) . ?
C76 C77 1.525(8) . ?
C76 C78 1.533(8) . ?
C64' C69' 1.413(11) . ?
C64' C65' 1.418(11) . ?
C65' C66' 1.405(11) . ?
C65' C70' 1.524(11) . ?
C66' C67' 1.383(10) . ?
C67' C68' 1.391(10) . ?
C67' C73' 1.531(10) . ?
C68' C69' 1.391(11) . ?
C69' C76' 1.519(11) . ?
C70' C72' 1.528(12) . ?
C70' C71' 1.536(12) . ?
C73' C74' 1.472(11) . ?
C73' C75' 1.505(11) . ?
C76' C77' 1.524(12) . ?
C76' C78' 1.530(12) . ?
C79 C80 1.408(13) . ?
C79 C84 1.420(12) . ?
C80 C81 1.416(13) . ?
C80 C85 1.531(13) . ?
C81 C82 1.381(12) . ?
C82 C83 1.387(12) . ?
C82 C88 1.521(12) . ?
C83 C84 1.403(12) . ?
C84 C91 1.525(12) . ?
C85 C87 1.533(13) . ?
C85 C86 1.534(14) . ?
C88 C90 1.496(13) . ?
C88 C89 1.500(13) . ?
C91 C92 1.522(13) . ?
C91 C93 1.523(13) . ?
C79' C84' 1.411(5) . ?
C79' C80' 1.416(5) . ?
C80' C81' 1.419(6) . ?
C80' C85' 1.524(6) . ?
C81' C82' 1.385(5) . ?
C82' C83' 1.386(5) . ?
C82' C88' 1.530(5) . ?
C83' C84' 1.397(5) . ?
C84' C91' 1.520(5) . ?
C85' C86' 1.528(6) . ?
C85' C87' 1.532(6) . ?
C88' C89' 1.525(6) . ?
C88' C90' 1.538(6) . ?
C91' C92' 1.528(5) . ?
C91' C93' 1.538(6) . ?
C1F C2F 1.450(13) . ?
C2F C3F 1.461(11) . ?
C3F C4F 1.511(12) . ?
C4F C5F 1.500(12) . ?
C5F C6F 1.529(12) . ?
C1G C2G 1.478(13) . ?
C2G C3G 1.507(12) . ?
C3G C4G 1.486(11) . ?
C4G C5G 1.480(11) . ?
C5G C6G 1.472(12) . ?
C1H C2H 1.492(15) . ?
C2H C3H 1.480(14) . ?
C3H C4H 1.461(12) . ?
C4H C5H 1.484(12) . ?
C5H C6H 1.510(14) . ?
C1I C2I 1.479(15) . ?
C2I C3I 1.479(15) . ?
C3I C4I 1.486(15) . ?
C4I C5I 1.494(15) . ?
C5I C6I 1.490(15) . ?
C1J C2J 1.506(14) . ?
C2J C3J 1.486(14) . ?
C3J C4J 1.505(13) . ?
C4J C5J 1.485(13) . ?
C5J C6J 1.470(13) . ?
C1K C2K 1.449(14) . ?
C2K C3K 1.457(14) . ?
C3K C4K 1.529(14) . ?
C4K C5K 1.458(14) . ?
C5K C6K 1.459(14) . ?
C1L C2L 1.477(15) . ?
C2L C3L 1.498(15) . ?
C3L C4L 1.517(15) . ?
C4L C5L 1.486(15) . ?
C5L C6L 1.487(15) . ?
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
C5A O1A C2A C3A 0.2(12) . . . . ?
K1 O1A C2A C3A 161.7(7) . . . . ?
O1A C2A C3A C4A 17.9(11) . . . . ?
C2A C3A C4A C5A -29.4(11) . . . . ?
C3A C4A C5A O1A 29.9(11) . . . . ?
C2A O1A C5A C4A -20.8(12) . . . . ?
K1 O1A C5A C4A 178.3(7) . . . . ?
C5A' O1A' C2A' C3A' -5(3) . . . . ?
K1 O1A' C2A' C3A' -176(2) . . . . ?
O1A' C2A' C3A' C4A' -24(3) . . . . ?
C2A' C3A' C4A' C5A' 42.2(18) . . . . ?
C2A' O1A' C5A' C4A' 36(3) . . . . ?
K1 O1A' C5A' C4A' -151.4(16) . . . . ?
C3A' C4A' C5A' O1A' -47(2) . . . . ?
C5B O1B C2B C3B 1.4(9) . . . . ?
K1 O1B C2B C3B 172.3(5) . . . . ?
O1B C2B C3B C4B 22.4(8) . . . . ?
C2B C3B C4B C5B -36.7(6) . . . . ?
C2B O1B C5B C4B -25.3(8) . . . . ?
K1 O1B C5B C4B 163.4(5) . . . . ?
C3B C4B C5B O1B 38.3(6) . . . . ?
C5B' O1B' C2B' C3B' 8(3) . . . . ?
K1 O1B' C2B' C3B' -159.9(19) . . . . ?
O1B' C2B' C3B' C4B' -24(3) . . . . ?
C2B' C3B' C4B' C5B' 30(2) . . . . ?
C2B' O1B' C5B' C4B' 11(3) . . . . ?
K1 O1B' C5B' C4B' -178.3(15) . . . . ?
C2B' O1B' C5B' K1 -170(4) . . . . ?
C3B' C4B' C5B' O1B' -26(2) . . . . ?
C3B' C4B' C5B' K1 -28(3) . . . . ?
C5C O1C C2C C3C -35.7(8) . . . . ?
K2 O1C C2C C3C 163.1(6) . . . . ?
O1C C2C C3C C4C 14.8(8) . . . . ?
C2C C3C C4C C5C 10.5(6) . . . . ?
C2C O1C C5C C4C 42.2(7) . . . . ?
K2 O1C C5C C4C -152.2(4) . . . . ?
C2C O1C C5C K2 -165.6(8) . . . . ?
C3C C4C C5C O1C -31.9(6) . . . . ?
C3C C4C C5C K2 -60.1(7) . . . . ?
C5C' O1C' C2C' C3C' -32.2(8) . . . . ?
K2 O1C' C2C' C3C' 131.3(7) . . . . ?
O1C' C2C' C3C' C4C' 13.7(9) . . . . ?
C2C' C3C' C4C' C5C' 8.6(9) . . . . ?
C2C' O1C' C5C' C4C' 39.5(9) . . . . ?
K2 O1C' C5C' C4C' -127.6(5) . . . . ?
C2C' O1C' C5C' K2 167.1(8) . . . . ?
C3C' C4C' C5C' O1C' -28.7(9) . . . . ?
C3C' C4C' C5C' K2 -71.3(8) . . . . ?
C5D O1D C2D C3D 13.9(6) . . . . ?
K3 O1D C2D C3D -176.5(3) . . . . ?
C5D O1D C2D K3 -169.7(6) . . . . ?
O1D C2D C3D C4D -33.6(5) . . . . ?
K3 C2D C3D C4D -40.1(9) . . . . ?
C2D C3D C4D C5D 40.1(5) . . . . ?
C2D O1D C5D C4D 12.6(7) . . . . ?
K3 O1D C5D C4D -150.8(5) . . . . ?
C3D C4D C5D O1D -33.2(6) . . . . ?
C5D' O1D' C2D' C3D' -4(3) . . . . ?
K3 O1D' C2D' C3D' 157(2) . . . . ?
O1D' C2D' C3D' C4D' -19(3) . . . . ?
C2D' C3D' C4D' C5D' 33(3) . . . . ?
C2D' O1D' C5D' C4D' 25(3) . . . . ?
K3 O1D' C5D' C4D' -137.6(15) . . . . ?
C3D' C4D' C5D' O1D' -36(2) . . . . ?
C5E O1E C2E C3E 16.4(12) . . . . ?
K3 O1E C2E C3E -130.7(5) . . . . ?
C5E O1E C2E K3 147.1(11) . . . . ?
O1E C2E C3E C4E -35.0(7) . . . . ?
K3 C2E C3E C4E -75.6(7) . . . . ?
C2E C3E C4E C5E 39.1(11) . . . . ?
C2E O1E C5E C4E 10.1(17) . . . . ?
K3 O1E C5E C4E 154.1(7) . . . . ?
C3E C4E C5E O1E -29.5(15) . . . . ?
C5E' O1E' C2E' C3E' 3(3) . . . . ?
K3 O1E' C2E' C3E' -157.9(10) . . . . ?
O1E' C2E' C3E' C4E' 18(2) . . . . ?
C2E' C3E' C4E' C5E' -31(3) . . . . ?
C2E' O1E' C5E' C4E' -24(4) . . . . ?
K3 O1E' C5E' C4E' 137.3(19) . . . . ?
C3E' C4E' C5E' O1E' 35(4) . . . . ?
C7 C2 C3 C4 0.9(4) . . . . ?
Sb1 C2 C3 C4 178.2(2) . . . . ?
C7 C2 C3 C8' -165.9(5) . . . . ?
Sb1 C2 C3 C8' 11.5(5) . . . . ?
C7 C2 C3 C8 172.7(4) . . . . ?
Sb1 C2 C3 C8 -9.9(5) . . . . ?
C2 C3 C4 C5 -0.8(5) . . . . ?
C8' C3 C4 C5 166.5(5) . . . . ?
C8 C3 C4 C5 -173.3(4) . . . . ?
C3 C4 C5 C6 0.5(5) . . . . ?
C3 C4 C5 C11 -175.6(3) . . . . ?
C4 C5 C6 C7 -0.3(4) . . . . ?
C11 C5 C6 C7 175.9(3) . . . . ?
C5 C6 C7 C2 0.4(4) . . . . ?
C5 C6 C7 C14' -172.3(6) . . . . ?
C5 C6 C7 C14 172.7(6) . . . . ?
C3 C2 C7 C6 -0.7(4) . . . . ?
Sb1 C2 C7 C6 -178.1(2) . . . . ?
C3 C2 C7 C14' 171.7(6) . . . . ?
Sb1 C2 C7 C14' -5.7(6) . . . . ?
C3 C2 C7 C14 -172.4(7) . . . . ?
Sb1 C2 C7 C14 10.2(7) . . . . ?
C4 C3 C8 C9 -58.0(6) . . . . ?
C2 C3 C8 C9 129.8(5) . . . . ?
C4 C3 C8 C10 67.2(6) . . . . ?
C2 C3 C8 C10 -104.9(6) . . . . ?
C4 C5 C11 C13 -39.5(4) . . . . ?
C6 C5 C11 C13 144.5(3) . . . . ?
C4 C5 C11 C12 85.5(4) . . . . ?
C6 C5 C11 C12 -90.5(4) . . . . ?
C6 C7 C14 C15 -62.0(11) . . . . ?
C2 C7 C14 C15 110.0(11) . . . . ?
C6 C7 C14 C16 64.1(10) . . . . ?
C2 C7 C14 C16 -123.9(9) . . . . ?
C4 C3 C8' C10' 63.6(7) . . . . ?
C2 C3 C8' C10' -129.3(6) . . . . ?
C4 C3 C8' C9' -61.8(9) . . . . ?
C2 C3 C8' C9' 105.3(8) . . . . ?
C6 C7 C14' C16' 63.6(8) . . . . ?
C2 C7 C14' C16' -109.0(8) . . . . ?
C6 C7 C14' C15' -61.3(8) . . . . ?
C2 C7 C14' C15' 126.1(7) . . . . ?
C22 C17 C18 C19 3.7(12) . . . . ?
Sb1 C17 C18 C19 -176.1(6) . . . . ?
C22 C17 C18 C23 -177.4(7) . . . . ?
Sb1 C17 C18 C23 2.8(11) . . . . ?
C17 C18 C19 C20 -1.5(11) . . . . ?
C23 C18 C19 C20 179.6(6) . . . . ?
C18 C19 C20 C21 -1.9(10) . . . . ?
C18 C19 C20 C26 179.5(6) . . . . ?
C19 C20 C21 C22 3.0(10) . . . . ?
C26 C20 C21 C22 -178.4(6) . . . . ?
C20 C21 C22 C17 -0.7(11) . . . . ?
C20 C21 C22 C29 178.5(6) . . . . ?
C18 C17 C22 C21 -2.7(12) . . . . ?
Sb1 C17 C22 C21 177.2(6) . . . . ?
C18 C17 C22 C29 178.2(7) . . . . ?
Sb1 C17 C22 C29 -2.0(11) . . . . ?
C19 C18 C23 C24 -58.4(8) . . . . ?
C17 C18 C23 C24 122.6(8) . . . . ?
C19 C18 C23 C25 65.3(8) . . . . ?
C17 C18 C23 C25 -113.6(8) . . . . ?
C19 C20 C26 C28 -128.0(7) . . . . ?
C21 C20 C26 C28 53.4(9) . . . . ?
C19 C20 C26 C27 107.9(9) . . . . ?
C21 C20 C26 C27 -70.7(10) . . . . ?
C21 C22 C29 C31 -38.7(8) . . . . ?
C17 C22 C29 C31 140.5(8) . . . . ?
C21 C22 C29 C30 85.8(8) . . . . ?
C17 C22 C29 C30 -95.1(9) . . . . ?
C22' C17' C18' C19' 0.3(14) . . . . ?
Sb1 C17' C18' C19' -176.7(7) . . . . ?
C22' C17' C18' C23' -179.4(8) . . . . ?
Sb1 C17' C18' C23' 3.6(12) . . . . ?
C17' C18' C19' C20' -0.5(12) . . . . ?
C23' C18' C19' C20' 179.2(7) . . . . ?
C18' C19' C20' C21' 0.5(11) . . . . ?
C18' C19' C20' C26' -179.7(7) . . . . ?
C19' C20' C21' C22' -0.2(10) . . . . ?
C26' C20' C21' C22' 180.0(7) . . . . ?
C20' C21' C22' C17' 0.0(11) . . . . ?
C20' C21' C22' C29' -179.8(6) . . . . ?
C18' C17' C22' C21' -0.1(13) . . . . ?
Sb1 C17' C22' C21' 176.9(7) . . . . ?
C18' C17' C22' C29' 179.8(8) . . . . ?
Sb1 C17' C22' C29' -3.2(12) . . . . ?
C19' C18' C23' C24' -61.4(9) . . . . ?
C17' C18' C23' C24' 118.3(9) . . . . ?
C19' C18' C23' C25' 64.8(9) . . . . ?
C17' C18' C23' C25' -115.5(9) . . . . ?
C19' C20' C26' C28' -61.6(11) . . . . ?
C21' C20' C26' C28' 118.2(9) . . . . ?
C19' C20' C26' C27' 61.9(10) . . . . ?
C21' C20' C26' C27' -118.3(9) . . . . ?
C21' C22' C29' C30' 89.7(8) . . . . ?
C17' C22' C29' C30' -90.1(10) . . . . ?
C21' C22' C29' C31' -37.4(9) . . . . ?
C17' C22' C29' C31' 142.8(8) . . . . ?
C38 C33 C34 C35 -0.9(4) . . . . ?
Sb2 C33 C34 C35 176.50(19) . . . . ?
C38 C33 C34 C39 179.9(2) . . . . ?
Sb2 C33 C34 C39 -2.7(3) . . . . ?
C33 C34 C35 C36 -1.7(4) . . . . ?
C39 C34 C35 C36 177.5(3) . . . . ?
C34 C35 C36 C37 2.9(4) . . . . ?
C34 C35 C36 C42 -174.2(3) . . . . ?
C35 C36 C37 C38 -1.5(4) . . . . ?
C42 C36 C37 C38 175.6(3) . . . . ?
C36 C37 C38 C33 -1.1(4) . . . . ?
C36 C37 C38 C45 179.5(3) . . . . ?
C34 C33 C38 C37 2.3(4) . . . . ?
Sb2 C33 C38 C37 -175.1(2) . . . . ?
C34 C33 C38 C45 -178.4(2) . . . . ?
Sb2 C33 C38 C45 4.2(4) . . . . ?
C35 C34 C39 C41 94.8(3) . . . . ?
C33 C34 C39 C41 -86.0(3) . . . . ?
C35 C34 C39 C40 -31.0(3) . . . . ?
C33 C34 C39 C40 148.3(3) . . . . ?
C37 C36 C42 C44 -116.4(4) . . . . ?
C35 C36 C42 C44 60.6(4) . . . . ?
C37 C36 C42 C43 118.6(3) . . . . ?
C35 C36 C42 C43 -64.4(4) . . . . ?
C37 C38 C45 C46 -59.3(3) . . . . ?
C33 C38 C45 C46 121.3(3) . . . . ?
C37 C38 C45 C47 64.6(3) . . . . ?
C33 C38 C45 C47 -114.8(3) . . . . ?
C53 C48 C49 C50 2.8(4) . . . . ?
Sb2 C48 C49 C50 -176.21(19) . . . . ?
K1 C48 C49 C50 72.2(2) . . . . ?
C53 C48 C49 C54 -175.7(2) . . . . ?
Sb2 C48 C49 C54 5.3(3) . . . . ?
K1 C48 C49 C54 -106.3(2) . . . . ?
C53 C48 C49 K1 -69.4(2) . . . . ?
Sb2 C48 C49 K1 111.59(15) . . . . ?
C48 C49 C50 C51 -0.8(4) . . . . ?
C54 C49 C50 C51 177.7(2) . . . . ?
K1 C49 C50 C51 68.6(3) . . . . ?
C48 C49 C50 K1 -69.4(2) . . . . ?
C54 C49 C50 K1 109.1(2) . . . . ?
C49 C50 C51 C52 -1.9(4) . . . . ?
K1 C50 C51 C52 62.4(2) . . . . ?
C49 C50 C51 C57 176.1(3) . . . . ?
K1 C50 C51 C57 -119.7(2) . . . . ?
C49 C50 C51 K1 -64.3(2) . . . . ?
C50 C51 C52 C53 2.6(4) . . . . ?
C57 C51 C52 C53 -175.4(3) . . . . ?
K1 C51 C52 C53 64.8(2) . . . . ?
C50 C51 C52 K1 -62.3(2) . . . . ?
C57 C51 C52 K1 119.8(2) . . . . ?
C51 C52 C53 C48 -0.6(4) . . . . ?
K1 C52 C53 C48 68.2(2) . . . . ?
C51 C52 C53 C60 -178.8(2) . . . . ?
K1 C52 C53 C60 -110.0(2) . . . . ?
C51 C52 C53 K1 -68.8(2) . . . . ?
C49 C48 C53 C52 -2.1(4) . . . . ?
Sb2 C48 C53 C52 176.89(18) . . . . ?
K1 C48 C53 C52 -71.1(2) . . . . ?
C49 C48 C53 C60 176.0(2) . . . . ?
Sb2 C48 C53 C60 -5.0(3) . . . . ?
K1 C48 C53 C60 107.0(2) . . . . ?
C49 C48 C53 K1 69.0(2) . . . . ?
Sb2 C48 C53 K1 -111.99(15) . . . . ?
C50 C49 C54 C55 -65.1(3) . . . . ?
C48 C49 C54 C55 113.4(3) . . . . ?
K1 C49 C54 C55 26.0(2) . . . . ?
C50 C49 C54 C56 59.3(3) . . . . ?
C48 C49 C54 C56 -122.3(3) . . . . ?
K1 C49 C54 C56 150.33(18) . . . . ?
C50 C51 C57 C59 119.7(3) . . . . ?
C52 C51 C57 C59 -62.4(4) . . . . ?
K1 C51 C57 C59 28.9(3) . . . . ?
C50 C51 C57 C58 -116.2(3) . . . . ?
C52 C51 C57 C58 61.7(4) . . . . ?
K1 C51 C57 C58 153.0(2) . . . . ?
C52 C53 C60 C62 96.3(3) . . . . ?
C48 C53 C60 C62 -81.8(3) . . . . ?
K1 C53 C60 C62 4.4(2) . . . . ?
C52 C53 C60 C61 -27.8(3) . . . . ?
C48 C53 C60 C61 154.1(2) . . . . ?
K1 C53 C60 C61 -119.8(2) . . . . ?
C69 C64 C65 C66 -8(3) . . . . ?
Sb3 C64 C65 C66 173.1(11) . . . . ?
K2 C64 C65 C66 -113.7(9) . . . . ?
C69 C64 C65 C70 170.3(14) . . . . ?
Sb3 C64 C65 C70 -8(3) . . . . ?
K2 C64 C65 C70 64.8(13) . . . . ?
C64 C65 C66 C67 1.9(18) . . . . ?
C70 C65 C66 C67 -176.6(7) . . . . ?
C65 C66 C67 C68 5.3(10) . . . . ?
C65 C66 C67 C73 -176.6(7) . . . . ?
C66 C67 C68 C69 -6.1(10) . . . . ?
C73 C67 C68 C69 175.7(8) . . . . ?
C67 C68 C69 C64 -0.2(19) . . . . ?
C67 C68 C69 C76 178.8(7) . . . . ?
C65 C64 C69 C68 7(3) . . . . ?
Sb3 C64 C69 C68 -173.9(13) . . . . ?
K2 C64 C69 C68 113.0(10) . . . . ?
C65 C64 C69 C76 -171.6(15) . . . . ?
Sb3 C64 C69 C76 7(3) . . . . ?
K2 C64 C69 C76 -65.9(13) . . . . ?
C66 C65 C70 C72 -58.1(11) . . . . ?
C64 C65 C70 C72 123.4(18) . . . . ?
C66 C65 C70 C71 66.0(10) . . . . ?
C64 C65 C70 C71 -112.5(18) . . . . ?
C66 C67 C73 C74 -76.3(8) . . . . ?
C68 C67 C73 C74 101.8(7) . . . . ?
C66 C67 C73 C75 49.7(9) . . . . ?
C68 C67 C73 C75 -132.2(7) . . . . ?
C68 C69 C76 C77 70.7(11) . . . . ?
C64 C69 C76 C77 -110.3(18) . . . . ?
C68 C69 C76 C78 -52.9(12) . . . . ?
C64 C69 C76 C78 126.1(17) . . . . ?
C69' C64' C65' C66' -1(5) . . . . ?
Sb3 C64' C65' C66' 166(2) . . . . ?
K2 C64' C65' C66' -116.5(16) . . . . ?
C69' C64' C65' C70' 176(3) . . . . ?
Sb3 C64' C65' C70' -17(5) . . . . ?
K2 C64' C65' C70' 60(3) . . . . ?
C64' C65' C66' C67' -1(3) . . . . ?
C70' C65' C66' C67' -178.2(13) . . . . ?
C65' C66' C67' C68' 0.7(19) . . . . ?
C65' C66' C67' C73' -175.0(14) . . . . ?
C66' C67' C68' C69' 2(2) . . . . ?
C73' C67' C68' C69' 177.8(15) . . . . ?
C67' C68' C69' C64' -4(3) . . . . ?
C67' C68' C69' C76' 178.0(13) . . . . ?
C65' C64' C69' C68' 3(5) . . . . ?
Sb3 C64' C69' C68' -163(2) . . . . ?
K2 C64' C69' C68' 120.7(18) . . . . ?
C65' C64' C69' C76' -179(3) . . . . ?
Sb3 C64' C69' C76' 15(5) . . . . ?
K2 C64' C69' C76' -61(3) . . . . ?
C66' C65' C70' C72' -58(2) . . . . ?
C64' C65' C70' C72' 125(3) . . . . ?
C66' C65' C70' C71' 68.1(18) . . . . ?
C64' C65' C70' C71' -109(3) . . . . ?
C66' C67' C73' C74' 100.6(13) . . . . ?
C68' C67' C73' C74' -75.0(13) . . . . ?
C66' C67' C73' C75' -27.6(16) . . . . ?
C68' C67' C73' C75' 156.7(12) . . . . ?
C68' C69' C76' C77' 60(2) . . . . ?
C64' C69' C76' C77' -118(3) . . . . ?
C68' C69' C76' C78' -65(2) . . . . ?
C64' C69' C76' C78' 117(3) . . . . ?
C84 C79 C80 C81 28(7) . . . . ?
Sb3 C79 C80 C81 -152(3) . . . . ?
C84 C79 C80 C85 179(3) . . . . ?
Sb3 C79 C80 C85 -1(7) . . . . ?
C79 C80 C81 C82 -32(5) . . . . ?
C85 C80 C81 C82 172.8(17) . . . . ?
C80 C81 C82 C83 19(3) . . . . ?
C80 C81 C82 C88 -164(2) . . . . ?
C81 C82 C83 C84 -3(3) . . . . ?
C88 C82 C83 C84 179(2) . . . . ?
C82 C83 C84 C79 0(5) . . . . ?
C82 C83 C84 C91 171.8(19) . . . . ?
C80 C79 C84 C83 -12(7) . . . . ?
Sb3 C79 C84 C83 168(3) . . . . ?
C80 C79 C84 C91 176(4) . . . . ?
Sb3 C79 C84 C91 -4(6) . . . . ?
C79 C80 C85 C87 123(5) . . . . ?
C81 C80 C85 C87 -83(3) . . . . ?
C79 C80 C85 C86 -116(5) . . . . ?
C81 C80 C85 C86 38(3) . . . . ?
C81 C82 C88 C90 90(2) . . . . ?
C83 C82 C88 C90 -93(2) . . . . ?
C81 C82 C88 C89 -145.0(19) . . . . ?
C83 C82 C88 C89 32(2) . . . . ?
C83 C84 C91 C92 -63(3) . . . . ?
C79 C84 C91 C92 109(4) . . . . ?
C83 C84 C91 C93 65(3) . . . . ?
C79 C84 C91 C93 -123(4) . . . . ?
C84' C79' C80' C81' -5.5(18) . . . . ?
Sb3 C79' C80' C81' -179.9(8) . . . . ?
C84' C79' C80' C85' -179.6(9) . . . . ?
Sb3 C79' C80' C85' 6.0(16) . . . . ?
C79' C80' C81' C82' 8.3(13) . . . . ?
C85' C80' C81' C82' -177.4(5) . . . . ?
C80' C81' C82' C83' -5.8(8) . . . . ?
C80' C81' C82' C88' 172.8(6) . . . . ?
C81' C82' C83' C84' 0.5(6) . . . . ?
C88' C82' C83' C84' -178.1(5) . . . . ?
C82' C83' C84' C79' 2.0(11) . . . . ?
C82' C83' C84' C91' -178.8(4) . . . . ?
C80' C79' C84' C83' 0.6(17) . . . . ?
Sb3 C79' C84' C83' 175.0(7) . . . . ?
C80' C79' C84' C91' -178.5(10) . . . . ?
Sb3 C79' C84' C91' -4.1(15) . . . . ?
C79' C80' C85' C86' -116.6(11) . . . . ?
C81' C80' C85' C86' 69.4(9) . . . . ?
C79' C80' C85' C87' 116.5(12) . . . . ?
C81' C80' C85' C87' -57.6(9) . . . . ?
C81' C82' C88' C89' -80.6(5) . . . . ?
C83' C82' C88' C89' 98.0(5) . . . . ?
C81' C82' C88' C90' 43.9(6) . . . . ?
C83' C82' C88' C90' -137.5(5) . . . . ?
C83' C84' C91' C92' -79.3(7) . . . . ?
C79' C84' C91' C92' 99.9(11) . . . . ?
C83' C84' C91' C93' 45.3(8) . . . . ?
C79' C84' C91' C93' -135.5(11) . . . . ?
C1F C2F C3F C4F -173.9(16) . . . . ?
C2F C3F C4F C5F 177.7(15) . . . . ?
C3F C4F C5F C6F -173.8(16) . . . . ?
C1G C2G C3G C4G -179.5(16) . . . . ?
C2G C3G C4G C5G 177.0(14) . . . . ?
C3G C4G C5G C6G 174.5(14) . . . . ?
C1H C2H C3H C4H 72(4) . . . . ?
C2H C3H C4H C5H -179(100) . . . . ?
C3H C4H C5H C6H -105(11) . . . . ?
C1I C2I C3I C4I 178(6) . . . . ?
C2I C3I C4I C5I -165(7) . . . . ?
C3I C4I C5I C6I -170(4) . . . . ?
C1J C2J C3J C4J 66(3) . . . . ?
C2J C3J C4J C5J -173.0(19) . . . . ?
C3J C4J C5J C6J -173.0(18) . . . . ?
C1K C2K C3K C4K 127(4) . . . . ?
C2K C3K C4K C5K -128(3) . . . . ?
C3K C4K C5K C6K -158(3) . . . . ?
C1L C2L C3L C4L -61(6) . . . . ?
C2L C3L C4L C5L -160(5) . . . . ?
C3L C4L C5L C6L 143(6) . . . . ?
