#------------------------------------------------------------------------------
#$Date: 2017-05-02 03:09:09 +0300 (Tue, 02 May 2017) $
#$Revision: 195886 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/59/1545905.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_1545905
loop_
_publ_author_name
'Bukhryakov, Konstantin V.'
'Schrock, Richard R.'
'Hoveyda, Amir H.'
'Müller, Peter'
'Becker, Jonathan'
_publ_section_title
;
 Synthesis of 2,6-Hexa-tert-butylterphenyl Derivatives,
 2,6-(2,4,6-t-Bu3C6H2)2C6H3X, where X = I, Li, OH, SH, N3, or NH2
;
_journal_name_full               'Organic Letters'
_journal_paper_doi               10.1021/acs.orglett.7b01062
_journal_year                    2017
_chemical_formula_sum            'C126 H183 Cl6 O3 W1.5'
_chemical_formula_weight         2234.19
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   19.931(4)
_cell_length_b                   65.396(14)
_cell_length_c                   18.862(4)
_cell_measurement_reflns_used    9799
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.71
_cell_measurement_theta_min      2.31
_cell_volume                     24585(9)
_computing_cell_refinement       'SAINT 7.46A (Bruker-AXS, 2015)'
_computing_data_collection       'APEX2 v2011.4.0 (Bruker-AXS, 2015)'
_computing_data_reduction        'SAINT 7.46A (Bruker-AXS, 2015)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT-2015 (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Smart APEX2 CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1053
_diffrn_reflns_av_unetI/netI     0.0414
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       87
_diffrn_reflns_limit_k_min       -87
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            405290
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.303
_diffrn_reflns_theta_min         1.068
_diffrn_source
'I\mS micro-focus sealed tube, multilayer optics'
_exptl_absorpt_coefficient_mu    1.582
_exptl_absorpt_correction_T_max  0.0099
_exptl_absorpt_correction_T_min  0.0006
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2009)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.207
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             9408
_exptl_crystal_size_max          0.558
_exptl_crystal_size_mid          0.550
_exptl_crystal_size_min          0.050
_refine_diff_density_max         6.215
_refine_diff_density_min         -7.667
_refine_diff_density_rms         0.273
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.274
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2242
_refine_ls_number_reflns         30563
_refine_ls_number_restraints     33729
_refine_ls_restrained_S_all      1.123
_refine_ls_R_factor_all          0.1796
_refine_ls_R_factor_gt           0.1707
_refine_ls_shift/su_max          0.080
_refine_ls_shift/su_mean         0.009
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1993P)²+623.4207P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4547
_refine_ls_wR_factor_ref         0.4625
_reflns_Friedel_coverage         0.000
_reflns_number_gt                27631
_reflns_number_total             30563
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ol7b01062_si_002.cif
_cod_data_source_block           X17061
_cod_original_cell_volume        24584(9)
_cod_original_formula_sum        'C126 H183 Cl6 O3 W1.50'
_cod_database_code               1545905
_shelx_shelxl_version_number     2014/7
_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   0.472
_shelx_estimated_absorpt_t_max   0.925
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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
W1 W 0.24943(2) 0.57655(2) 0.01462(2) 0.04272(4) Uani 0.5681(7) 1 d D U P A 1
Cl1 Cl 0.36141(9) 0.57212(3) 0.00334(8) 0.04926(17) Uani 0.5681(7) 1 d D U P A
1
Cl2 Cl 0.23348(9) 0.54218(3) -0.00148(8) 0.04926(17) Uani 0.5681(7) 1 d D U P A
1
Cl3 Cl 0.13408(9) 0.57522(3) 0.01499(9) 0.04926(17) Uani 0.5681(7) 1 d D U P A
1
Cl4 Cl 0.24077(9) 0.61155(3) 0.02675(8) 0.04926(17) Uani 0.5681(7) 1 d D U P A
1
W1A W 0.25225(3) 0.57722(2) 0.01351(2) 0.04272(4) Uani 0.4319(7) 1 d D U P A 2
Cl1A Cl 0.36880(11) 0.57727(4) 0.02604(11) 0.04926(17) Uani 0.4319(7) 1 d D U P
A 2
Cl2A Cl 0.26174(12) 0.54266(3) 0.01136(10) 0.04926(17) Uani 0.4319(7) 1 d D U P
A 2
Cl3A Cl 0.13661(11) 0.58085(4) 0.03027(11) 0.04926(17) Uani 0.4319(7) 1 d D U P
A 2
Cl4A Cl 0.26185(12) 0.61284(3) 0.00704(10) 0.04926(17) Uani 0.4319(7) 1 d D U P
A 2
O1 O 0.2421(3) 0.57816(7) -0.08545(16) 0.0429(3) Uani 0.5681(7) 1 d D U P A 1
C1 C 0.23264(16) 0.57789(6) -0.15930(17) 0.0473(5) Uani 0.5681(7) 1 d D U P A 1
C2 C 0.18161(15) 0.57207(5) -0.19572(17) 0.0504(5) Uani 0.5681(7) 1 d D U P A 1
C3 C 0.1743(2) 0.56970(7) -0.25592(18) 0.0508(6) Uani 0.5681(7) 1 d D U P A 1
H3 H 0.1324 0.5652 -0.2743 0.061 Uiso 0.5681(7) 1 calc R U P A 1
C4 C 0.23273(18) 0.57385(10) -0.3046(2) 0.0515(6) Uani 0.5681(7) 1 d D U P A 1
H4 H 0.2291 0.5715 -0.3542 0.062 Uiso 0.5681(7) 1 calc R U P A 1
C5 C 0.2945(2) 0.58148(11) -0.27422(19) 0.0496(5) Uani 0.5681(7) 1 d D U P A 1
H5 H 0.3315 0.5853 -0.3030 0.060 Uiso 0.5681(7) 1 calc R U P A 1
C6 C 0.29699(15) 0.58301(9) -0.19925(17) 0.0491(5) Uani 0.5681(7) 1 d D U P A 1
C11 C 0.11147(15) 0.56757(5) -0.15699(18) 0.0522(3) Uani 0.5681(7) 1 d D U P A
1
C12 C 0.06471(14) 0.58161(4) -0.13437(14) 0.0522(3) Uani 0.5681(7) 1 d D U P A
1
C13 C 0.01064(18) 0.57813(5) -0.09490(19) 0.0522(3) Uani 0.5681(7) 1 d D U P A
1
H13 H -0.0184 0.5890 -0.0814 0.063 Uiso 0.5681(7) 1 calc R U P A 1
C14 C -0.00282(17) 0.55681(5) -0.0727(2) 0.0522(3) Uani 0.5681(7) 1 d D U P A 1
C15 C 0.04275(18) 0.54264(7) -0.0923(3) 0.0522(3) Uani 0.5681(7) 1 d D U P A 1
H15 H 0.0347 0.5290 -0.0771 0.063 Uiso 0.5681(7) 1 calc R U P A 1
C16 C 0.10087(19) 0.54599(4) -0.1328(2) 0.0522(3) Uani 0.5681(7) 1 d D U P A 1
C31 C 0.36694(12) 0.58927(4) -0.16361(10) 0.0544(2) Uani 0.5681(7) 1 d D U P A
1
C32 C 0.41920(9) 0.57665(4) -0.14450(6) 0.0544(2) Uani 0.5681(7) 1 d D U P A 1
C33 C 0.47268(12) 0.58038(5) -0.10680(9) 0.0559(5) Uani 0.5681(7) 1 d D U P A 1
H33 H 0.5063 0.5706 -0.0960 0.067 Uiso 0.5681(7) 1 calc R U P A 1
C34 C 0.47399(17) 0.60378(5) -0.0810(2) 0.0544(2) Uani 0.5681(7) 1 d D U P A 1
C35 C 0.42870(17) 0.61506(7) -0.0965(3) 0.0544(2) Uani 0.5681(7) 1 d D U P A 1
H35 H 0.4328 0.6288 -0.0806 0.065 Uiso 0.5681(7) 1 calc R U P A 1
C36 C 0.36839(17) 0.61024(5) -0.1365(2) 0.0544(2) Uani 0.5681(7) 1 d D U P A 1
C17 C 0.05808(19) 0.60452(5) -0.15064(18) 0.0522(3) Uani 0.5681(7) 1 d D U P A
1
C18 C 0.0995(3) 0.61787(8) -0.1000(3) 0.0579(9) Uani 0.5681(7) 1 d D U P A 1
H18A H 0.0936 0.6323 -0.1125 0.087 Uiso 0.5681(7) 1 calc R U P A 1
H18B H 0.0843 0.6156 -0.0512 0.087 Uiso 0.5681(7) 1 calc R U P A 1
H18C H 0.1471 0.6142 -0.1039 0.087 Uiso 0.5681(7) 1 calc R U P A 1
C19 C -0.01311(19) 0.61270(10) -0.1344(4) 0.0634(11) Uani 0.5681(7) 1 d D U P A
1
H19A H -0.0151 0.6273 -0.1455 0.095 Uiso 0.5681(7) 1 calc R U P A 1
H19B H -0.0460 0.6053 -0.1633 0.095 Uiso 0.5681(7) 1 calc R U P A 1
H19C H -0.0232 0.6106 -0.0840 0.095 Uiso 0.5681(7) 1 calc R U P A 1
C20 C 0.0699(4) 0.60989(12) -0.22892(19) 0.0623(13) Uani 0.5681(7) 1 d D U P A
1
H20A H 0.0650 0.6247 -0.2356 0.093 Uiso 0.5681(7) 1 calc R U P A 1
H20B H 0.1153 0.6057 -0.2427 0.093 Uiso 0.5681(7) 1 calc R U P A 1
H20C H 0.0371 0.6027 -0.2584 0.093 Uiso 0.5681(7) 1 calc R U P A 1
C21 C -0.06019(17) 0.55297(6) -0.01945(18) 0.0578(6) Uani 0.5681(7) 1 d D U P A
1
C22 C -0.0621(4) 0.53013(5) 0.0029(4) 0.0586(13) Uani 0.5681(7) 1 d D U P A 1
H22A H -0.0179 0.5260 0.0207 0.088 Uiso 0.5681(7) 1 calc R U P A 1
H22B H -0.0957 0.5282 0.0403 0.088 Uiso 0.5681(7) 1 calc R U P A 1
H22C H -0.0740 0.5217 -0.0382 0.088 Uiso 0.5681(7) 1 calc R U P A 1
C23 C -0.13051(19) 0.55772(12) -0.0460(4) 0.0703(14) Uani 0.5681(7) 1 d D U P A
1
H23A H -0.1631 0.5548 -0.0085 0.105 Uiso 0.5681(7) 1 calc R U P A 1
H23B H -0.1333 0.5722 -0.0591 0.105 Uiso 0.5681(7) 1 calc R U P A 1
H23C H -0.1404 0.5492 -0.0875 0.105 Uiso 0.5681(7) 1 calc R U P A 1
C24 C -0.0489(4) 0.56500(9) 0.0511(2) 0.0629(12) Uani 0.5681(7) 1 d D U P A 1
H24A H -0.0038 0.5622 0.0692 0.094 Uiso 0.5681(7) 1 calc R U P A 1
H24B H -0.0536 0.5797 0.0421 0.094 Uiso 0.5681(7) 1 calc R U P A 1
H24C H -0.0823 0.5607 0.0862 0.094 Uiso 0.5681(7) 1 calc R U P A 1
C25 C 0.13178(17) 0.52564(5) -0.15950(19) 0.0536(5) Uani 0.5681(7) 1 d D U P A
1
C26 C 0.1230(4) 0.50756(7) -0.1078(3) 0.0555(4) Uani 0.5681(7) 1 d D U P A 1
H26A H 0.0755 0.5062 -0.0952 0.083 Uiso 0.5681(7) 1 calc R U P A 1
H26B H 0.1385 0.4949 -0.1305 0.083 Uiso 0.5681(7) 1 calc R U P A 1
H26C H 0.1494 0.5101 -0.0648 0.083 Uiso 0.5681(7) 1 calc R U P A 1
C27 C 0.20648(17) 0.52571(12) -0.1735(4) 0.0555(4) Uani 0.5681(7) 1 d D U P A 1
H27A H 0.2175 0.5368 -0.2063 0.083 Uiso 0.5681(7) 1 calc R U P A 1
H27B H 0.2306 0.5277 -0.1288 0.083 Uiso 0.5681(7) 1 calc R U P A 1
H27C H 0.2197 0.5126 -0.1944 0.083 Uiso 0.5681(7) 1 calc R U P A 1
C28 C 0.0912(3) 0.51923(11) -0.2270(2) 0.0555(4) Uani 0.5681(7) 1 d D U P A 1
H28A H 0.0431 0.5193 -0.2161 0.083 Uiso 0.5681(7) 1 calc R U P A 1
H28B H 0.1004 0.5289 -0.2655 0.083 Uiso 0.5681(7) 1 calc R U P A 1
H28C H 0.1046 0.5054 -0.2416 0.083 Uiso 0.5681(7) 1 calc R U P A 1
C37 C 0.42148(18) 0.55387(5) -0.16858(18) 0.05057(18) Uani 0.5681(7) 1 d D U P
A 1
C38 C 0.4731(2) 0.54085(8) -0.1286(3) 0.0518(4) Uani 0.5681(7) 1 d D U P A 1
H38A H 0.5170 0.5476 -0.1305 0.078 Uiso 0.5681(7) 1 calc R U P A 1
H38B H 0.4591 0.5393 -0.0791 0.078 Uiso 0.5681(7) 1 calc R U P A 1
H38C H 0.4762 0.5273 -0.1508 0.078 Uiso 0.5681(7) 1 calc R U P A 1
C39 C 0.35619(19) 0.54216(8) -0.1624(4) 0.0518(4) Uani 0.5681(7) 1 d D U P A 1
H39A H 0.3205 0.5497 -0.1870 0.078 Uiso 0.5681(7) 1 calc R U P A 1
H39B H 0.3614 0.5286 -0.1839 0.078 Uiso 0.5681(7) 1 calc R U P A 1
H39C H 0.3444 0.5406 -0.1122 0.078 Uiso 0.5681(7) 1 calc R U P A 1
C40 C 0.4434(3) 0.55356(11) -0.24797(19) 0.0518(4) Uani 0.5681(7) 1 d D U P A 1
H40A H 0.4857 0.5611 -0.2533 0.078 Uiso 0.5681(7) 1 calc R U P A 1
H40B H 0.4497 0.5394 -0.2634 0.078 Uiso 0.5681(7) 1 calc R U P A 1
H40C H 0.4087 0.5600 -0.2771 0.078 Uiso 0.5681(7) 1 calc R U P A 1
C41 C 0.53101(17) 0.61137(5) -0.03419(18) 0.0683(6) Uani 0.5681(7) 1 d D U P A
1
C42 C 0.5175(4) 0.63339(6) -0.0085(4) 0.0754(13) Uani 0.5681(7) 1 d D U P A 1
H42A H 0.5547 0.6380 0.0215 0.113 Uiso 0.5681(7) 1 calc R U P A 1
H42B H 0.5134 0.6425 -0.0496 0.113 Uiso 0.5681(7) 1 calc R U P A 1
H42C H 0.4757 0.6337 0.0188 0.113 Uiso 0.5681(7) 1 calc R U P A 1
C43 C 0.5970(2) 0.61275(14) -0.0750(3) 0.0821(15) Uani 0.5681(7) 1 d D U P A 1
H43A H 0.6325 0.6177 -0.0433 0.123 Uiso 0.5681(7) 1 calc R U P A 1
H43B H 0.6091 0.5992 -0.0931 0.123 Uiso 0.5681(7) 1 calc R U P A 1
H43C H 0.5919 0.6223 -0.1147 0.123 Uiso 0.5681(7) 1 calc R U P A 1
C44 C 0.5392(4) 0.59727(8) 0.0314(2) 0.0649(13) Uani 0.5681(7) 1 d D U P A 1
H44A H 0.5760 0.6023 0.0610 0.097 Uiso 0.5681(7) 1 calc R U P A 1
H44B H 0.4975 0.5973 0.0589 0.097 Uiso 0.5681(7) 1 calc R U P A 1
H44C H 0.5493 0.5833 0.0156 0.097 Uiso 0.5681(7) 1 calc R U P A 1
C45 C 0.32414(17) 0.62890(5) -0.15773(19) 0.0672(6) Uani 0.5681(7) 1 d D U P A
1
C46 C 0.3461(4) 0.63438(12) -0.2351(2) 0.0742(14) Uani 0.5681(7) 1 d D U P A 1
H46A H 0.3946 0.6367 -0.2363 0.111 Uiso 0.5681(7) 1 calc R U P A 1
H46B H 0.3345 0.6231 -0.2669 0.111 Uiso 0.5681(7) 1 calc R U P A 1
H46C H 0.3228 0.6468 -0.2504 0.111 Uiso 0.5681(7) 1 calc R U P A 1
C47 C 0.24955(18) 0.62582(12) -0.1634(4) 0.0729(12) Uani 0.5681(7) 1 d D U P A
1
H47A H 0.2404 0.6135 -0.1912 0.109 Uiso 0.5681(7) 1 calc R U P A 1
H47B H 0.2304 0.6243 -0.1159 0.109 Uiso 0.5681(7) 1 calc R U P A 1
H47C H 0.2293 0.6377 -0.1869 0.109 Uiso 0.5681(7) 1 calc R U P A 1
C48 C 0.3380(4) 0.64853(6) -0.1136(3) 0.0724(14) Uani 0.5681(7) 1 d D U P A 1
H48A H 0.3866 0.6506 -0.1096 0.109 Uiso 0.5681(7) 1 calc R U P A 1
H48B H 0.3176 0.6603 -0.1371 0.109 Uiso 0.5681(7) 1 calc R U P A 1
H48C H 0.3187 0.6470 -0.0661 0.109 Uiso 0.5681(7) 1 calc R U P A 1
O1A O 0.2619(3) 0.58067(9) -0.07771(18) 0.0429(3) Uani 0.4319(7) 1 d D U P A 2
C1A C 0.25560(16) 0.57992(4) -0.15251(17) 0.0462(5) Uani 0.4319(7) 1 d D U P A
2
C2A C 0.20773(14) 0.58401(2) -0.19586(17) 0.0495(5) Uani 0.4319(7) 1 d D U P A
2
C3A C 0.1994(2) 0.58456(4) -0.25640(19) 0.0501(5) Uani 0.4319(7) 1 d D U P A 2
H3A H 0.1571 0.5879 -0.2765 0.060 Uiso 0.4319(7) 1 calc R U P A 2
C4A C 0.25948(19) 0.57973(11) -0.3016(2) 0.0516(6) Uani 0.4319(7) 1 d D U P A 2
H4A H 0.2570 0.5800 -0.3519 0.062 Uiso 0.4319(7) 1 calc R U P A 2
C5A C 0.3207(2) 0.57468(12) -0.26556(19) 0.0496(6) Uani 0.4319(7) 1 d D U P A 2
H5A H 0.3600 0.5713 -0.2915 0.060 Uiso 0.4319(7) 1 calc R U P A 2
C6A C 0.32116(16) 0.57480(9) -0.18982(18) 0.0505(5) Uani 0.4319(7) 1 d D U P A
2
C11A C 0.13584(16) 0.59004(5) -0.1634(2) 0.0531(5) Uani 0.4319(7) 1 d D U P A 2
C12A C 0.11774(15) 0.60985(5) -0.14879(15) 0.0564(5) Uani 0.4319(7) 1 d D U P A
2
C13A C 0.06499(17) 0.61598(7) -0.1117(2) 0.0546(6) Uani 0.4319(7) 1 d D U P A 2
H13A H 0.0562 0.6301 -0.1042 0.066 Uiso 0.4319(7) 1 calc R U P A 2
C14A C 0.02024(18) 0.59999(5) -0.0822(2) 0.0534(5) Uani 0.4319(7) 1 d D U P A 2
C15A C 0.0305(2) 0.58078(6) -0.1072(3) 0.0526(5) Uani 0.4319(7) 1 d D U P A 2
H15A H -0.0050 0.5712 -0.1015 0.063 Uiso 0.4319(7) 1 calc R U P A 2
C16A C 0.08843(18) 0.57390(4) -0.1402(3) 0.0526(5) Uani 0.4319(7) 1 d D U P A 2
C31A C 0.38809(16) 0.56608(5) -0.1540(2) 0.0544(2) Uani 0.4319(7) 1 d D U P A 2
C32A C 0.40255(15) 0.54589(4) -0.14075(14) 0.0544(2) Uani 0.4319(7) 1 d D U P A
2
C33A C 0.45167(17) 0.53868(7) -0.10209(19) 0.0544(2) Uani 0.4319(7) 1 d D U P A
2
H33A H 0.4600 0.5245 -0.0962 0.065 Uiso 0.4319(7) 1 calc R U P A 2
C34A C 0.49673(18) 0.55620(5) -0.0654(2) 0.0576(5) Uani 0.4319(7) 1 d D U P A 2
C35A C 0.4870(2) 0.57367(6) -0.0837(3) 0.0556(6) Uani 0.4319(7) 1 d D U P A 2
H35A H 0.5202 0.5833 -0.0694 0.067 Uiso 0.4319(7) 1 calc R U P A 2
C36A C 0.4309(2) 0.58210(4) -0.1251(3) 0.0557(5) Uani 0.4319(7) 1 d D U P A 2
C17A C 0.15754(18) 0.62804(5) -0.1780(2) 0.0618(6) Uani 0.4319(7) 1 d D U P A 2
C18A C 0.1908(3) 0.64089(9) -0.1190(2) 0.0624(11) Uani 0.4319(7) 1 d D U P A 2
H18D H 0.2179 0.6320 -0.0887 0.094 Uiso 0.4319(7) 1 calc R U P A 2
H18E H 0.2195 0.6513 -0.1405 0.094 Uiso 0.4319(7) 1 calc R U P A 2
H18F H 0.1559 0.6475 -0.0904 0.094 Uiso 0.4319(7) 1 calc R U P A 2
C19A C 0.1167(3) 0.64288(8) -0.2224(3) 0.0683(11) Uani 0.4319(7) 1 d D U P A 2
H19D H 0.1457 0.6540 -0.2389 0.102 Uiso 0.4319(7) 1 calc R U P A 2
H19E H 0.0977 0.6357 -0.2633 0.102 Uiso 0.4319(7) 1 calc R U P A 2
H19F H 0.0803 0.6485 -0.1935 0.102 Uiso 0.4319(7) 1 calc R U P A 2
C20A C 0.2167(2) 0.62133(12) -0.2275(3) 0.0693(12) Uani 0.4319(7) 1 d D U P A 2
H20D H 0.2456 0.6116 -0.2022 0.104 Uiso 0.4319(7) 1 calc R U P A 2
H20E H 0.1986 0.6148 -0.2701 0.104 Uiso 0.4319(7) 1 calc R U P A 2
H20F H 0.2430 0.6334 -0.2411 0.104 Uiso 0.4319(7) 1 calc R U P A 2
C21A C -0.03970(17) 0.60373(6) -0.03247(19) 0.0506(5) Uani 0.4319(7) 1 d D U P
A 2
C22A C -0.0428(4) 0.58774(7) 0.0283(2) 0.0541(12) Uani 0.4319(7) 1 d D U P A 2
H22D H -0.0010 0.5882 0.0555 0.081 Uiso 0.4319(7) 1 calc R U P A 2
H22E H -0.0807 0.5909 0.0595 0.081 Uiso 0.4319(7) 1 calc R U P A 2
H22F H -0.0486 0.5741 0.0081 0.081 Uiso 0.4319(7) 1 calc R U P A 2
C23A C -0.1072(2) 0.60113(13) -0.0692(3) 0.0491(13) Uani 0.4319(7) 1 d D U P A
2
H23D H -0.1434 0.6037 -0.0352 0.074 Uiso 0.4319(7) 1 calc R U P A 2
H23E H -0.1107 0.6109 -0.1085 0.074 Uiso 0.4319(7) 1 calc R U P A 2
H23F H -0.1110 0.5872 -0.0876 0.074 Uiso 0.4319(7) 1 calc R U P A 2
C24A C -0.0385(4) 0.62495(6) 0.0043(3) 0.0527(14) Uani 0.4319(7) 1 d D U P A 2
H24D H 0.0047 0.6269 0.0282 0.079 Uiso 0.4319(7) 1 calc R U P A 2
H24E H -0.0446 0.6357 -0.0313 0.079 Uiso 0.4319(7) 1 calc R U P A 2
H24F H -0.0748 0.6257 0.0392 0.079 Uiso 0.4319(7) 1 calc R U P A 2
C25A C 0.08554(19) 0.55125(5) -0.16432(19) 0.0536(5) Uani 0.4319(7) 1 d D U P A
2
C26A C 0.1465(2) 0.53901(9) -0.1386(4) 0.0555(4) Uani 0.4319(7) 1 d D U P A 2
H26D H 0.1496 0.5399 -0.0868 0.083 Uiso 0.4319(7) 1 calc R U P A 2
H26E H 0.1415 0.5247 -0.1526 0.083 Uiso 0.4319(7) 1 calc R U P A 2
H26F H 0.1874 0.5446 -0.1599 0.083 Uiso 0.4319(7) 1 calc R U P A 2
C27A C 0.0837(5) 0.54920(14) -0.24447(19) 0.0555(4) Uani 0.4319(7) 1 d D U P A
2
H27D H 0.0453 0.5568 -0.2632 0.083 Uiso 0.4319(7) 1 calc R U P A 2
H27E H 0.1252 0.5547 -0.2646 0.083 Uiso 0.4319(7) 1 calc R U P A 2
H27F H 0.0793 0.5347 -0.2573 0.083 Uiso 0.4319(7) 1 calc R U P A 2
C28A C 0.0238(2) 0.54045(10) -0.1313(3) 0.0555(4) Uani 0.4319(7) 1 d D U P A 2
H28D H 0.0254 0.5418 -0.0795 0.083 Uiso 0.4319(7) 1 calc R U P A 2
H28E H -0.0174 0.5468 -0.1493 0.083 Uiso 0.4319(7) 1 calc R U P A 2
H28F H 0.0244 0.5259 -0.1440 0.083 Uiso 0.4319(7) 1 calc R U P A 2
C37A C 0.36871(18) 0.52665(5) -0.1730(2) 0.05057(18) Uani 0.4319(7) 1 d D U P A
2
C38A C 0.3805(4) 0.50701(6) -0.1290(3) 0.0518(4) Uani 0.4319(7) 1 d D U P A 2
H38D H 0.3613 0.5088 -0.0815 0.078 Uiso 0.4319(7) 1 calc R U P A 2
H38E H 0.3588 0.4954 -0.1526 0.078 Uiso 0.4319(7) 1 calc R U P A 2
H38F H 0.4288 0.5044 -0.1251 0.078 Uiso 0.4319(7) 1 calc R U P A 2
C39A C 0.4015(3) 0.52098(12) -0.2437(2) 0.0518(4) Uani 0.4319(7) 1 d D U P A 2
H39D H 0.4501 0.5199 -0.2374 0.078 Uiso 0.4319(7) 1 calc R U P A 2
H39E H 0.3836 0.5078 -0.2602 0.078 Uiso 0.4319(7) 1 calc R U P A 2
H39F H 0.3916 0.5316 -0.2789 0.078 Uiso 0.4319(7) 1 calc R U P A 2
C40A C 0.29230(18) 0.52828(13) -0.1846(4) 0.0518(4) Uani 0.4319(7) 1 d D U P A
2
H40D H 0.2704 0.5319 -0.1398 0.078 Uiso 0.4319(7) 1 calc R U P A 2
H40E H 0.2830 0.5389 -0.2201 0.078 Uiso 0.4319(7) 1 calc R U P A 2
H40F H 0.2750 0.5151 -0.2014 0.078 Uiso 0.4319(7) 1 calc R U P A 2
C41A C 0.55723(18) 0.54887(6) -0.02212(19) 0.0634(6) Uani 0.4319(7) 1 d D U P A
2
C42A C 0.6232(2) 0.55691(11) -0.0547(4) 0.0653(12) Uani 0.4319(7) 1 d D U P A 2
H42D H 0.6214 0.5718 -0.0581 0.098 Uiso 0.4319(7) 1 calc R U P A 2
H42E H 0.6611 0.5529 -0.0246 0.098 Uiso 0.4319(7) 1 calc R U P A 2
H42F H 0.6291 0.5511 -0.1022 0.098 Uiso 0.4319(7) 1 calc R U P A 2
C43A C 0.5653(5) 0.52568(5) -0.0193(5) 0.0633(17) Uani 0.4319(7) 1 d D U P A 2
H43D H 0.6048 0.5222 0.0092 0.095 Uiso 0.4319(7) 1 calc R U P A 2
H43E H 0.5252 0.5196 0.0023 0.095 Uiso 0.4319(7) 1 calc R U P A 2
H43F H 0.5709 0.5203 -0.0674 0.095 Uiso 0.4319(7) 1 calc R U P A 2
C44A C 0.5541(5) 0.55638(11) 0.0558(2) 0.0649(16) Uani 0.4319(7) 1 d D U P A 2
H44D H 0.5489 0.5713 0.0566 0.097 Uiso 0.4319(7) 1 calc R U P A 2
H44E H 0.5158 0.5500 0.0798 0.097 Uiso 0.4319(7) 1 calc R U P A 2
H44F H 0.5956 0.5526 0.0804 0.097 Uiso 0.4319(7) 1 calc R U P A 2
C45A C 0.42659(19) 0.60574(5) -0.1286(2) 0.0587(4) Uani 0.4319(7) 1 d D U P A 2
C46A C 0.4763(3) 0.61552(10) -0.0753(3) 0.0649(9) Uani 0.4319(7) 1 d D U P A 2
H46D H 0.4654 0.6110 -0.0271 0.097 Uiso 0.4319(7) 1 calc R U P A 2
H46E H 0.5222 0.6113 -0.0871 0.097 Uiso 0.4319(7) 1 calc R U P A 2
H46F H 0.4729 0.6305 -0.0779 0.097 Uiso 0.4319(7) 1 calc R U P A 2
C47A C 0.4476(4) 0.61367(11) -0.2011(2) 0.0674(14) Uani 0.4319(7) 1 d D U P A 2
H47D H 0.4911 0.6078 -0.2140 0.101 Uiso 0.4319(7) 1 calc R U P A 2
H47E H 0.4140 0.6097 -0.2364 0.101 Uiso 0.4319(7) 1 calc R U P A 2
H47F H 0.4512 0.6286 -0.1995 0.101 Uiso 0.4319(7) 1 calc R U P A 2
C48A C 0.3579(2) 0.61526(10) -0.1099(4) 0.0623(10) Uani 0.4319(7) 1 d D U P A 2
H48D H 0.3434 0.6103 -0.0632 0.093 Uiso 0.4319(7) 1 calc R U P A 2
H48E H 0.3619 0.6302 -0.1088 0.093 Uiso 0.4319(7) 1 calc R U P A 2
H48F H 0.3247 0.6113 -0.1457 0.093 Uiso 0.4319(7) 1 calc R U P A 2
O2 O 0.2515(3) 0.57482(7) 0.11050(16) 0.0429(3) Uani 0.5681(7) 1 d D U P A 1
C51 C 0.26444(12) 0.57146(5) 0.18276(17) 0.0523(5) Uani 0.5681(7) 1 d D U P A 1
C52 C 0.28315(8) 0.55531(4) 0.21712(16) 0.0567(5) Uani 0.5681(7) 1 d D U P A 1
C53 C 0.29379(14) 0.55105(6) 0.27505(18) 0.0591(6) Uani 0.5681(7) 1 d D U P A 1
H53 H 0.3079 0.5377 0.2884 0.071 Uiso 0.5681(7) 1 calc R U P A 1
C54 C 0.2840(4) 0.56791(6) 0.3286(2) 0.0618(6) Uani 0.5681(7) 1 d D U P A 1
H54 H 0.2904 0.5654 0.3778 0.074 Uiso 0.5681(7) 1 calc R U P A 1
C55 C 0.2647(4) 0.58784(6) 0.30366(19) 0.0606(6) Uani 0.5681(7) 1 d D U P A 1
H55 H 0.2593 0.5990 0.3354 0.073 Uiso 0.5681(7) 1 calc R U P A 1
C56 C 0.2541(3) 0.59019(5) 0.22914(17) 0.0593(5) Uani 0.5681(7) 1 d D U P A 1
C61 C 0.29740(15) 0.53505(5) 0.17142(18) 0.0577(5) Uani 0.5681(7) 1 d D U P A 1
C62 C 0.35852(14) 0.53131(5) 0.13961(14) 0.0583(5) Uani 0.5681(7) 1 d D U P A 1
C63 C 0.3709(2) 0.51591(5) 0.09564(19) 0.0561(6) Uani 0.5681(7) 1 d D U P A 1
H63 H 0.4140 0.5144 0.0749 0.067 Uiso 0.5681(7) 1 calc R U P A 1
C64 C 0.31722(18) 0.50124(5) 0.0794(2) 0.0544(5) Uani 0.5681(7) 1 d D U P A 1
C65 C 0.25659(19) 0.50388(7) 0.1131(2) 0.0561(5) Uani 0.5681(7) 1 d D U P A 1
H65 H 0.2224 0.4940 0.1049 0.067 Uiso 0.5681(7) 1 calc R U P A 1
C66 C 0.24237(15) 0.52012(6) 0.1585(2) 0.0585(5) Uani 0.5681(7) 1 d D U P A 1
C81 C 0.22870(16) 0.61241(4) 0.20643(12) 0.0627(5) Uani 0.5681(7) 1 d D U P A 1
C82 C 0.26533(15) 0.62825(4) 0.17966(9) 0.0619(5) Uani 0.5681(7) 1 d D U P A 1
C83 C 0.24384(17) 0.64478(5) 0.14850(15) 0.0654(6) Uani 0.5681(7) 1 d D U P A 1
H83 H 0.2724 0.6553 0.1314 0.079 Uiso 0.5681(7) 1 calc R U P A 1
C84 C 0.16289(17) 0.64535(5) 0.1422(3) 0.0673(4) Uani 0.5681(7) 1 d D U P A 1
C85 C 0.1305(2) 0.63110(5) 0.1651(3) 0.0673(4) Uani 0.5681(7) 1 d D U P A 1
H85 H 0.0832 0.6321 0.1600 0.081 Uiso 0.5681(7) 1 calc R U P A 1
C86 C 0.15550(15) 0.61260(5) 0.1997(3) 0.0673(4) Uani 0.5681(7) 1 d D U P A 1
C67 C 0.42696(17) 0.54073(6) 0.15914(19) 0.0612(5) Uani 0.5681(7) 1 d D U P A 1
C68 C 0.4235(4) 0.56348(5) 0.1799(4) 0.0532(12) Uani 0.5681(7) 1 d D U P A 1
H68A H 0.4038 0.5713 0.1408 0.080 Uiso 0.5681(7) 1 calc R U P A 1
H68B H 0.3956 0.5650 0.2224 0.080 Uiso 0.5681(7) 1 calc R U P A 1
H68C H 0.4688 0.5686 0.1897 0.080 Uiso 0.5681(7) 1 calc R U P A 1
C69 C 0.4583(3) 0.53032(9) 0.2239(2) 0.0627(10) Uani 0.5681(7) 1 d D U P A 1
H69A H 0.4623 0.5156 0.2150 0.094 Uiso 0.5681(7) 1 calc R U P A 1
H69B H 0.5028 0.5361 0.2327 0.094 Uiso 0.5681(7) 1 calc R U P A 1
H69C H 0.4296 0.5326 0.2654 0.094 Uiso 0.5681(7) 1 calc R U P A 1
C70 C 0.4789(2) 0.53964(13) 0.0973(2) 0.0649(14) Uani 0.5681(7) 1 d D U P A 1
H70A H 0.4600 0.5462 0.0550 0.097 Uiso 0.5681(7) 1 calc R U P A 1
H70B H 0.5201 0.5467 0.1112 0.097 Uiso 0.5681(7) 1 calc R U P A 1
H70C H 0.4890 0.5253 0.0867 0.097 Uiso 0.5681(7) 1 calc R U P A 1
C71 C 0.32803(18) 0.48359(5) 0.02672(18) 0.0576(6) Uani 0.5681(7) 1 d D U P A 1
C72 C 0.2755(2) 0.48377(12) -0.0333(2) 0.0627(12) Uani 0.5681(7) 1 d D U P A 1
H72A H 0.2773 0.4969 -0.0581 0.094 Uiso 0.5681(7) 1 calc R U P A 1
H72B H 0.2853 0.4727 -0.0668 0.094 Uiso 0.5681(7) 1 calc R U P A 1
H72C H 0.2307 0.4818 -0.0132 0.094 Uiso 0.5681(7) 1 calc R U P A 1
C73 C 0.3203(4) 0.46253(6) 0.0608(3) 0.0587(13) Uani 0.5681(7) 1 d D U P A 1
H73A H 0.3276 0.4519 0.0250 0.088 Uiso 0.5681(7) 1 calc R U P A 1
H73B H 0.3533 0.4610 0.0990 0.088 Uiso 0.5681(7) 1 calc R U P A 1
H73C H 0.2749 0.4612 0.0804 0.088 Uiso 0.5681(7) 1 calc R U P A 1
C74 C 0.39857(19) 0.48403(13) -0.0084(3) 0.0630(14) Uani 0.5681(7) 1 d D U P A
1
H74A H 0.4057 0.4973 -0.0310 0.094 Uiso 0.5681(7) 1 calc R U P A 1
H74B H 0.4330 0.4818 0.0279 0.094 Uiso 0.5681(7) 1 calc R U P A 1
H74C H 0.4015 0.4732 -0.0441 0.094 Uiso 0.5681(7) 1 calc R U P A 1
C75 C 0.16909(17) 0.52128(6) 0.18709(19) 0.0618(3) Uani 0.5681(7) 1 d D U P A 1
C76 C 0.1570(4) 0.53591(8) 0.2500(2) 0.0634(4) Uani 0.5681(7) 1 d D U P A 1
H76A H 0.1729 0.5496 0.2376 0.095 Uiso 0.5681(7) 1 calc R U P A 1
H76B H 0.1089 0.5364 0.2608 0.095 Uiso 0.5681(7) 1 calc R U P A 1
H76C H 0.1815 0.5309 0.2917 0.095 Uiso 0.5681(7) 1 calc R U P A 1
C77 C 0.1431(3) 0.50059(6) 0.2112(4) 0.0634(4) Uani 0.5681(7) 1 d D U P A 1
H77A H 0.1494 0.4906 0.1731 0.095 Uiso 0.5681(7) 1 calc R U P A 1
H77B H 0.1678 0.4962 0.2534 0.095 Uiso 0.5681(7) 1 calc R U P A 1
H77C H 0.0952 0.5017 0.2225 0.095 Uiso 0.5681(7) 1 calc R U P A 1
C78 C 0.1230(3) 0.53009(10) 0.1273(2) 0.0634(4) Uani 0.5681(7) 1 d D U P A 1
H78A H 0.1401 0.5434 0.1122 0.095 Uiso 0.5681(7) 1 calc R U P A 1
H78B H 0.1227 0.5207 0.0869 0.095 Uiso 0.5681(7) 1 calc R U P A 1
H78C H 0.0772 0.5317 0.1456 0.095 Uiso 0.5681(7) 1 calc R U P A 1
C87 C 0.34276(16) 0.63008(6) 0.18620(19) 0.0617(4) Uani 0.5681(7) 1 d D U P A 1
C88 C 0.3627(4) 0.63788(11) 0.2606(2) 0.0624(4) Uani 0.5681(7) 1 d D U P A 1
H88A H 0.3397 0.6508 0.2702 0.094 Uiso 0.5681(7) 1 calc R U P A 1
H88B H 0.3498 0.6277 0.2963 0.094 Uiso 0.5681(7) 1 calc R U P A 1
H88C H 0.4113 0.6400 0.2623 0.094 Uiso 0.5681(7) 1 calc R U P A 1
C89 C 0.3812(3) 0.61023(6) 0.1775(4) 0.0624(4) Uani 0.5681(7) 1 d D U P A 1
H89A H 0.3710 0.6043 0.1310 0.094 Uiso 0.5681(7) 1 calc R U P A 1
H89B H 0.4294 0.6129 0.1809 0.094 Uiso 0.5681(7) 1 calc R U P A 1
H89C H 0.3679 0.6006 0.2149 0.094 Uiso 0.5681(7) 1 calc R U P A 1
C90 C 0.3740(3) 0.64564(7) 0.1327(2) 0.0624(4) Uani 0.5681(7) 1 d D U P A 1
H90A H 0.3505 0.6588 0.1365 0.094 Uiso 0.5681(7) 1 calc R U P A 1
H90B H 0.4216 0.6476 0.1436 0.094 Uiso 0.5681(7) 1 calc R U P A 1
H90C H 0.3693 0.6403 0.0843 0.094 Uiso 0.5681(7) 1 calc R U P A 1
C91 C 0.13419(18) 0.66469(5) 0.1083(2) 0.0747(6) Uani 0.5681(7) 1 d D U P A 1
C92 C 0.1502(4) 0.66459(14) 0.02822(19) 0.0756(16) Uani 0.5681(7) 1 d D U P A 1
H92A H 0.1333 0.6519 0.0069 0.113 Uiso 0.5681(7) 1 calc R U P A 1
H92B H 0.1287 0.6764 0.0055 0.113 Uiso 0.5681(7) 1 calc R U P A 1
H92C H 0.1989 0.6654 0.0214 0.113 Uiso 0.5681(7) 1 calc R U P A 1
C93 C 0.1627(3) 0.68492(6) 0.1355(4) 0.0843(13) Uani 0.5681(7) 1 d D U P A 1
H93A H 0.1411 0.6963 0.1105 0.126 Uiso 0.5681(7) 1 calc R U P A 1
H93B H 0.1540 0.6861 0.1865 0.126 Uiso 0.5681(7) 1 calc R U P A 1
H93C H 0.2111 0.6853 0.1269 0.126 Uiso 0.5681(7) 1 calc R U P A 1
C94 C 0.05672(18) 0.66592(14) 0.1154(5) 0.0818(16) Uani 0.5681(7) 1 d D U P A 1
H94A H 0.0367 0.6531 0.0984 0.123 Uiso 0.5681(7) 1 calc R U P A 1
H94B H 0.0447 0.6680 0.1653 0.123 Uiso 0.5681(7) 1 calc R U P A 1
H94C H 0.0399 0.6774 0.0871 0.123 Uiso 0.5681(7) 1 calc R U P A 1
C95 C 0.10534(18) 0.59749(5) 0.23507(18) 0.0722(6) Uani 0.5681(7) 1 d D U P A 1
C96 C 0.1388(3) 0.57813(6) 0.2658(4) 0.0804(12) Uani 0.5681(7) 1 d D U P A 1
H96A H 0.1589 0.5702 0.2273 0.121 Uiso 0.5681(7) 1 calc R U P A 1
H96B H 0.1738 0.5821 0.2996 0.121 Uiso 0.5681(7) 1 calc R U P A 1
H96C H 0.1050 0.5698 0.2901 0.121 Uiso 0.5681(7) 1 calc R U P A 1
C97 C 0.0775(3) 0.60768(10) 0.3017(2) 0.0758(11) Uani 0.5681(7) 1 d D U P A 1
H97A H 0.1147 0.6122 0.3318 0.114 Uiso 0.5681(7) 1 calc R U P A 1
H97B H 0.0501 0.6195 0.2883 0.114 Uiso 0.5681(7) 1 calc R U P A 1
H97C H 0.0498 0.5979 0.3279 0.114 Uiso 0.5681(7) 1 calc R U P A 1
C98 C 0.0489(2) 0.59008(11) 0.1860(3) 0.0751(11) Uani 0.5681(7) 1 d D U P A 1
H98A H 0.0684 0.5836 0.1439 0.113 Uiso 0.5681(7) 1 calc R U P A 1
H98B H 0.0210 0.5801 0.2112 0.113 Uiso 0.5681(7) 1 calc R U P A 1
H98C H 0.0212 0.6018 0.1716 0.113 Uiso 0.5681(7) 1 calc R U P A 1
O2A O 0.2536(4) 0.57496(9) 0.10832(18) 0.0429(3) Uani 0.4319(7) 1 d D U P A 2
C51A C 0.25134(12) 0.57486(5) 0.18241(16) 0.0521(5) Uani 0.4319(7) 1 d D U P A
2
C52A C 0.23846(7) 0.56157(4) 0.22945(16) 0.0584(5) Uani 0.4319(7) 1 d D U P A 2
C53A C 0.23032(12) 0.55800(6) 0.28755(19) 0.0595(6) Uani 0.4319(7) 1 d D U P A
2
H53A H 0.2186 0.5450 0.3062 0.071 Uiso 0.4319(7) 1 calc R U P A 2
C54A C 0.2411(5) 0.57741(6) 0.3313(2) 0.0604(7) Uani 0.4319(7) 1 d D U P A 2
H54A H 0.2396 0.5771 0.3817 0.073 Uiso 0.4319(7) 1 calc R U P A 2
C55A C 0.2535(5) 0.59618(6) 0.29381(19) 0.0603(7) Uani 0.4319(7) 1 d D U P A 2
H55A H 0.2584 0.6086 0.3191 0.072 Uiso 0.4319(7) 1 calc R U P A 2
C56A C 0.2586(3) 0.59597(5) 0.21810(18) 0.0582(5) Uani 0.4319(7) 1 d D U P A 2
C61A C 0.21833(16) 0.53953(4) 0.19350(13) 0.0599(4) Uani 0.4319(7) 1 d D U P A
2
C62A C 0.25969(14) 0.52434(3) 0.16920(8) 0.0587(3) Uani 0.4319(7) 1 d D U P A 2
C63A C 0.24824(18) 0.50854(4) 0.12799(12) 0.0587(3) Uani 0.4319(7) 1 d D U P A
2
H63A H 0.2825 0.4991 0.1150 0.070 Uiso 0.4319(7) 1 calc R U P A 2
C64A C 0.17791(18) 0.50642(5) 0.1031(2) 0.0587(3) Uani 0.4319(7) 1 d D U P A 2
C65A C 0.1342(2) 0.52123(6) 0.1222(3) 0.0599(4) Uani 0.4319(7) 1 d D U P A 2
H65A H 0.0895 0.5199 0.1052 0.072 Uiso 0.4319(7) 1 calc R U P A 2
C66A C 0.14827(15) 0.53821(6) 0.1643(2) 0.0599(4) Uani 0.4319(7) 1 d D U P A 2
C81A C 0.28794(15) 0.61658(5) 0.1852(2) 0.0598(4) Uani 0.4319(7) 1 d D U P A 2
C82A C 0.35303(15) 0.62080(5) 0.16602(14) 0.0598(4) Uani 0.4319(7) 1 d D U P A
2
C83A C 0.3771(2) 0.63592(5) 0.1284(2) 0.0598(4) Uani 0.4319(7) 1 d D U P A 2
H83A H 0.4230 0.6373 0.1157 0.072 Uiso 0.4319(7) 1 calc R U P A 2
C84A C 0.31955(18) 0.65190(5) 0.1062(2) 0.0636(5) Uani 0.4319(7) 1 d D U P A 2
C85A C 0.26186(19) 0.64789(7) 0.1221(3) 0.0645(6) Uani 0.4319(7) 1 d D U P A 2
H85A H 0.2286 0.6565 0.1019 0.077 Uiso 0.4319(7) 1 calc R U P A 2
C86A C 0.23675(15) 0.63156(6) 0.1682(3) 0.0640(5) Uani 0.4319(7) 1 d D U P A 2
C67A C 0.33383(17) 0.52261(6) 0.19196(19) 0.0607(5) Uani 0.4319(7) 1 d D U P A
2
C68A C 0.3755(3) 0.53749(8) 0.1467(3) 0.0616(6) Uani 0.4319(7) 1 d D U P A 2
H68D H 0.3709 0.5339 0.0965 0.092 Uiso 0.4319(7) 1 calc R U P A 2
H68E H 0.3593 0.5515 0.1541 0.092 Uiso 0.4319(7) 1 calc R U P A 2
H68F H 0.4228 0.5366 0.1605 0.092 Uiso 0.4319(7) 1 calc R U P A 2
C69A C 0.3404(5) 0.52803(13) 0.27000(19) 0.0616(6) Uani 0.4319(7) 1 d D U P A 2
H69D H 0.3137 0.5185 0.2984 0.092 Uiso 0.4319(7) 1 calc R U P A 2
H69E H 0.3876 0.5271 0.2842 0.092 Uiso 0.4319(7) 1 calc R U P A 2
H69F H 0.3241 0.5420 0.2778 0.092 Uiso 0.4319(7) 1 calc R U P A 2
C70A C 0.3643(3) 0.50096(6) 0.1819(5) 0.0616(6) Uani 0.4319(7) 1 d D U P A 2
H70D H 0.3609 0.4970 0.1320 0.092 Uiso 0.4319(7) 1 calc R U P A 2
H70E H 0.4116 0.5011 0.1962 0.092 Uiso 0.4319(7) 1 calc R U P A 2
H70F H 0.3397 0.4911 0.2113 0.092 Uiso 0.4319(7) 1 calc R U P A 2
C71A C 0.16253(18) 0.48857(5) 0.05294(19) 0.0593(6) Uani 0.4319(7) 1 d D U P A
2
C72A C 0.2069(3) 0.49049(13) -0.0141(2) 0.0561(12) Uani 0.4319(7) 1 d D U P A 2
H72D H 0.1976 0.5035 -0.0377 0.084 Uiso 0.4319(7) 1 calc R U P A 2
H72E H 0.2543 0.4899 -0.0005 0.084 Uiso 0.4319(7) 1 calc R U P A 2
H72F H 0.1968 0.4792 -0.0466 0.084 Uiso 0.4319(7) 1 calc R U P A 2
C73A C 0.1813(4) 0.46794(6) 0.0844(4) 0.0629(13) Uani 0.4319(7) 1 d D U P A 2
H73D H 0.1706 0.4571 0.0505 0.094 Uiso 0.4319(7) 1 calc R U P A 2
H73E H 0.2295 0.4677 0.0948 0.094 Uiso 0.4319(7) 1 calc R U P A 2
H73F H 0.1561 0.4657 0.1283 0.094 Uiso 0.4319(7) 1 calc R U P A 2
C74A C 0.08861(18) 0.48811(14) 0.0280(4) 0.0590(15) Uani 0.4319(7) 1 d D U P A
2
H74D H 0.0766 0.5014 0.0078 0.089 Uiso 0.4319(7) 1 calc R U P A 2
H74E H 0.0830 0.4775 -0.0080 0.089 Uiso 0.4319(7) 1 calc R U P A 2
H74F H 0.0594 0.4852 0.0686 0.089 Uiso 0.4319(7) 1 calc R U P A 2
C75A C 0.08577(18) 0.54990(5) 0.19148(19) 0.0618(3) Uani 0.4319(7) 1 d D U P A
2
C76A C 0.0951(5) 0.57316(6) 0.1998(5) 0.0634(4) Uani 0.4319(7) 1 d D U P A 2
H76D H 0.1078 0.5791 0.1541 0.095 Uiso 0.4319(7) 1 calc R U P A 2
H76E H 0.0529 0.5793 0.2161 0.095 Uiso 0.4319(7) 1 calc R U P A 2
H76F H 0.1305 0.5759 0.2347 0.095 Uiso 0.4319(7) 1 calc R U P A 2
C77A C 0.0664(4) 0.54277(12) 0.2659(2) 0.0634(4) Uani 0.4319(7) 1 d D U P A 2
H77D H 0.0593 0.5279 0.2657 0.095 Uiso 0.4319(7) 1 calc R U P A 2
H77E H 0.1024 0.5462 0.2992 0.095 Uiso 0.4319(7) 1 calc R U P A 2
H77F H 0.0249 0.5496 0.2806 0.095 Uiso 0.4319(7) 1 calc R U P A 2
C78A C 0.0237(2) 0.54641(14) 0.1432(3) 0.0634(4) Uani 0.4319(7) 1 d D U P A 2
H78D H 0.0341 0.5508 0.0948 0.095 Uiso 0.4319(7) 1 calc R U P A 2
H78E H 0.0120 0.5318 0.1431 0.095 Uiso 0.4319(7) 1 calc R U P A 2
H78F H -0.0143 0.5544 0.1613 0.095 Uiso 0.4319(7) 1 calc R U P A 2
C87A C 0.41517(18) 0.60904(6) 0.19431(19) 0.0617(4) Uani 0.4319(7) 1 d D U P A
2
C88A C 0.4023(4) 0.58621(6) 0.2067(5) 0.0624(4) Uani 0.4319(7) 1 d D U P A 2
H88D H 0.3635 0.5845 0.2381 0.094 Uiso 0.4319(7) 1 calc R U P A 2
H88E H 0.3932 0.5795 0.1612 0.094 Uiso 0.4319(7) 1 calc R U P A 2
H88F H 0.4419 0.5800 0.2286 0.094 Uiso 0.4319(7) 1 calc R U P A 2
C89A C 0.4758(2) 0.61067(15) 0.1452(3) 0.0624(4) Uani 0.4319(7) 1 d D U P A 2
H89D H 0.4856 0.6251 0.1360 0.094 Uiso 0.4319(7) 1 calc R U P A 2
H89E H 0.5147 0.6042 0.1678 0.094 Uiso 0.4319(7) 1 calc R U P A 2
H89F H 0.4660 0.6037 0.1004 0.094 Uiso 0.4319(7) 1 calc R U P A 2
C90A C 0.4362(4) 0.61770(11) 0.2680(2) 0.0624(4) Uani 0.4319(7) 1 d D U P A 2
H90D H 0.3981 0.6168 0.3008 0.094 Uiso 0.4319(7) 1 calc R U P A 2
H90E H 0.4737 0.6097 0.2868 0.094 Uiso 0.4319(7) 1 calc R U P A 2
H90F H 0.4499 0.6320 0.2629 0.094 Uiso 0.4319(7) 1 calc R U P A 2
C91A C 0.33361(19) 0.66963(5) 0.05576(19) 0.0654(6) Uani 0.4319(7) 1 d D U P A
2
C92A C 0.40475(19) 0.67038(15) 0.0245(4) 0.0667(15) Uani 0.4319(7) 1 d D U P A
2
H92D H 0.4150 0.6573 0.0015 0.100 Uiso 0.4319(7) 1 calc R U P A 2
H92E H 0.4075 0.6814 -0.0105 0.100 Uiso 0.4319(7) 1 calc R U P A 2
H92F H 0.4372 0.6729 0.0626 0.100 Uiso 0.4319(7) 1 calc R U P A 2
C93A C 0.3222(5) 0.69036(6) 0.0900(3) 0.0676(14) Uani 0.4319(7) 1 d D U P A 2
H93D H 0.3318 0.7012 0.0556 0.101 Uiso 0.4319(7) 1 calc R U P A 2
H93E H 0.2754 0.6914 0.1055 0.101 Uiso 0.4319(7) 1 calc R U P A 2
H93F H 0.3519 0.6918 0.1311 0.101 Uiso 0.4319(7) 1 calc R U P A 2
C94A C 0.2850(3) 0.66814(14) -0.0092(2) 0.0605(14) Uani 0.4319(7) 1 d D U P A 2
H94D H 0.2910 0.6549 -0.0327 0.091 Uiso 0.4319(7) 1 calc R U P A 2
H94E H 0.2385 0.6694 0.0072 0.091 Uiso 0.4319(7) 1 calc R U P A 2
H94F H 0.2950 0.6792 -0.0427 0.091 Uiso 0.4319(7) 1 calc R U P A 2
C95A C 0.15924(17) 0.62917(6) 0.1767(2) 0.0677(5) Uani 0.4319(7) 1 d D U P A 2
C96A C 0.1392(4) 0.62044(11) 0.2495(2) 0.0685(4) Uani 0.4319(7) 1 d D U P A 2
H96D H 0.1559 0.6295 0.2870 0.103 Uiso 0.4319(7) 1 calc R U P A 2
H96E H 0.0902 0.6195 0.2525 0.103 Uiso 0.4319(7) 1 calc R U P A 2
H96F H 0.1587 0.6068 0.2552 0.103 Uiso 0.4319(7) 1 calc R U P A 2
C97A C 0.1324(4) 0.61470(8) 0.1206(3) 0.0685(4) Uani 0.4319(7) 1 d D U P A 2
H97D H 0.1443 0.6198 0.0734 0.103 Uiso 0.4319(7) 1 calc R U P A 2
H97E H 0.1520 0.6011 0.1274 0.103 Uiso 0.4319(7) 1 calc R U P A 2
H97F H 0.0834 0.6138 0.1246 0.103 Uiso 0.4319(7) 1 calc R U P A 2
C98A C 0.1230(3) 0.65003(6) 0.1692(5) 0.0685(4) Uani 0.4319(7) 1 d D U P A 2
H98D H 0.1400 0.6595 0.2052 0.103 Uiso 0.4319(7) 1 calc R U P A 2
H98E H 0.1315 0.6557 0.1219 0.103 Uiso 0.4319(7) 1 calc R U P A 2
H98F H 0.0747 0.6481 0.1758 0.103 Uiso 0.4319(7) 1 calc R U P A 2
W2 W 0.25436(3) 0.73351(2) -0.48661(3) 0.05794(13) Uani 0.3490(4) 1 d D U P B
-1
Cl5 Cl 0.37141(14) 0.73564(5) -0.46660(15) 0.0474(3) Uani 0.3490(4) 1 d D U P B
-1
Cl6 Cl 0.26237(16) 0.76867(4) -0.47479(14) 0.0474(3) Uani 0.3490(4) 1 d D U P B
-1
Cl7 Cl 0.14236(13) 0.73110(5) -0.49574(15) 0.0474(3) Uani 0.3490(4) 1 d D U P B
-1
Cl8 Cl 0.26589(16) 0.69887(4) -0.50205(14) 0.0474(3) Uani 0.3490(4) 1 d D U P B
-1
O11 O 0.2581(5) 0.73078(11) -0.3850(2) 0.0553(7) Uani 0.3490(4) 1 d D U P B -1
C101 C 0.2453(2) 0.73102(5) -0.31169(18) 0.0536(2) Uani 0.3490(4) 1 d D U P B
-1
C102 C 0.25613(13) 0.74528(5) -0.26489(17) 0.0536(2) Uani 0.3490(4) 1 d D U P B
-1
C103 C 0.2503(2) 0.74579(6) -0.20453(19) 0.0536(2) Uani 0.3490(4) 1 d D U P B
-1
H103 H 0.2627 0.7576 -0.1782 0.064 Uiso 0.3490(4) 1 calc R U P B -1
C104 C 0.2223(4) 0.72700(6) -0.1680(3) 0.0536(2) Uani 0.3490(4) 1 d D U P B -1
H104 H 0.2147 0.7269 -0.1183 0.064 Uiso 0.3490(4) 1 calc R U P B -1
C105 C 0.2076(5) 0.70931(7) -0.21028(19) 0.0536(2) Uani 0.3490(4) 1 d D U P B
-1
H105 H 0.1876 0.6974 -0.1902 0.064 Uiso 0.3490(4) 1 calc R U P B -1
C106 C 0.2241(3) 0.71034(5) -0.28336(18) 0.0536(2) Uani 0.3490(4) 1 d D U P B
-1
C111 C 0.28369(16) 0.76664(5) -0.29405(19) 0.0535(5) Uani 0.3490(4) 1 d D U P B
-1
C112 C 0.34964(15) 0.77140(5) -0.30478(14) 0.0538(3) Uani 0.3490(4) 1 d D U P B
-1
C113 C 0.3739(2) 0.78848(5) -0.3328(2) 0.0538(3) Uani 0.3490(4) 1 d D U P B -1
H113 H 0.4209 0.7906 -0.3368 0.065 Uiso 0.3490(4) 1 calc R U P B -1
C114 C 0.32618(18) 0.80419(5) -0.3576(3) 0.0538(3) Uani 0.3490(4) 1 d D U P B
-1
C115 C 0.26037(18) 0.80113(6) -0.3409(4) 0.0538(3) Uani 0.3490(4) 1 d D U P B
-1
H115 H 0.2307 0.8125 -0.3419 0.065 Uiso 0.3490(4) 1 calc R U P B -1
C116 C 0.23480(15) 0.78201(5) -0.3223(3) 0.0543(5) Uani 0.3490(4) 1 d D U P B
-1
C131 C 0.20439(16) 0.69054(5) -0.3283(2) 0.0505(4) Uani 0.3490(4) 1 d D U P B
-1
C132 C 0.14208(15) 0.68734(5) -0.35696(19) 0.0505(4) Uani 0.3490(4) 1 d D U P B
-1
C133 C 0.1251(2) 0.67264(6) -0.4005(2) 0.0505(4) Uani 0.3490(4) 1 d D U P B -1
H133 H 0.0807 0.6707 -0.4175 0.061 Uiso 0.3490(4) 1 calc R U P B -1
C134 C 0.18712(18) 0.65833(6) -0.4221(2) 0.0501(5) Uani 0.3490(4) 1 d D U P B
-1
C135 C 0.2398(2) 0.66017(7) -0.3909(2) 0.0488(5) Uani 0.3490(4) 1 d D U P B -1
H135 H 0.2720 0.6497 -0.3986 0.059 Uiso 0.3490(4) 1 calc R U P B -1
C136 C 0.25983(15) 0.67661(6) -0.3425(2) 0.0495(5) Uani 0.3490(4) 1 d D U P B
-1
C117 C 0.40781(18) 0.75885(5) -0.2734(2) 0.0539(4) Uani 0.3490(4) 1 d D U P B
-1
C118 C 0.3945(5) 0.73559(6) -0.2680(5) 0.0537(4) Uani 0.3490(4) 1 d D U P B -1
H11A H 0.3530 0.7332 -0.2412 0.081 Uiso 0.3490(4) 1 calc R U P B -1
H11B H 0.3899 0.7298 -0.3157 0.081 Uiso 0.3490(4) 1 calc R U P B -1
H11C H 0.4321 0.7290 -0.2436 0.081 Uiso 0.3490(4) 1 calc R U P B -1
C119 C 0.4725(2) 0.76071(14) -0.3154(3) 0.0537(4) Uani 0.3490(4) 1 d D U P B -1
H11D H 0.5075 0.7524 -0.2929 0.081 Uiso 0.3490(4) 1 calc R U P B -1
H11E H 0.4651 0.7559 -0.3639 0.081 Uiso 0.3490(4) 1 calc R U P B -1
H11F H 0.4867 0.7751 -0.3165 0.081 Uiso 0.3490(4) 1 calc R U P B -1
C120 C 0.4216(5) 0.76663(11) -0.1965(2) 0.0537(4) Uani 0.3490(4) 1 d D U P B -1
H12D H 0.3805 0.7656 -0.1683 0.081 Uiso 0.3490(4) 1 calc R U P B -1
H12E H 0.4569 0.7583 -0.1748 0.081 Uiso 0.3490(4) 1 calc R U P B -1
H12F H 0.4362 0.7809 -0.1982 0.081 Uiso 0.3490(4) 1 calc R U P B -1
C121 C 0.34757(19) 0.82440(5) -0.3924(2) 0.0573(6) Uani 0.3490(4) 1 d D U P B
-1
C122 C 0.3121(3) 0.84286(7) -0.3576(4) 0.0583(5) Uani 0.3490(4) 1 d D U P B -1
H12G H 0.2635 0.8407 -0.3581 0.087 Uiso 0.3490(4) 1 calc R U P B -1
H12H H 0.3276 0.8443 -0.3086 0.087 Uiso 0.3490(4) 1 calc R U P B -1
H12I H 0.3229 0.8553 -0.3842 0.087 Uiso 0.3490(4) 1 calc R U P B -1
C123 C 0.42206(18) 0.82928(13) -0.3891(5) 0.0583(5) Uani 0.3490(4) 1 d D U P B
-1
H12J H 0.4305 0.8424 -0.4126 0.087 Uiso 0.3490(4) 1 calc R U P B -1
H12K H 0.4362 0.8301 -0.3394 0.087 Uiso 0.3490(4) 1 calc R U P B -1
H12L H 0.4474 0.8185 -0.4131 0.087 Uiso 0.3490(4) 1 calc R U P B -1
C124 C 0.3268(4) 0.82499(14) -0.4722(2) 0.0583(5) Uani 0.3490(4) 1 d D U P B -1
H12M H 0.2789 0.8219 -0.4766 0.087 Uiso 0.3490(4) 1 calc R U P B -1
H12N H 0.3358 0.8386 -0.4916 0.087 Uiso 0.3490(4) 1 calc R U P B -1
H12O H 0.3528 0.8148 -0.4986 0.087 Uiso 0.3490(4) 1 calc R U P B -1
C125 C 0.15933(17) 0.78309(6) -0.3020(2) 0.0547(5) Uani 0.3490(4) 1 d D U P B
-1
C126 C 0.1121(3) 0.77814(13) -0.3637(2) 0.0548(4) Uani 0.3490(4) 1 d D U P B -1
H12P H 0.1231 0.7646 -0.3828 0.082 Uiso 0.3490(4) 1 calc R U P B -1
H12Q H 0.0656 0.7782 -0.3468 0.082 Uiso 0.3490(4) 1 calc R U P B -1
H12R H 0.1175 0.7884 -0.4010 0.082 Uiso 0.3490(4) 1 calc R U P B -1
C127 C 0.1403(4) 0.80416(6) -0.2744(4) 0.0548(4) Uani 0.3490(4) 1 d D U P B -1
H12S H 0.1696 0.8078 -0.2347 0.082 Uiso 0.3490(4) 1 calc R U P B -1
H12T H 0.1454 0.8142 -0.3124 0.082 Uiso 0.3490(4) 1 calc R U P B -1
H12U H 0.0935 0.8040 -0.2583 0.082 Uiso 0.3490(4) 1 calc R U P B -1
C128 C 0.1473(5) 0.76721(8) -0.2422(2) 0.0548(4) Uani 0.3490(4) 1 d D U P B -1
H12V H 0.1594 0.7535 -0.2593 0.082 Uiso 0.3490(4) 1 calc R U P B -1
H12W H 0.1750 0.7707 -0.2010 0.082 Uiso 0.3490(4) 1 calc R U P B -1
H12X H 0.0998 0.7674 -0.2286 0.082 Uiso 0.3490(4) 1 calc R U P B -1
C137 C 0.07611(18) 0.69881(6) -0.3393(2) 0.05057(18) Uani 0.3490(4) 1 d D U P B
-1
C138 C 0.0816(5) 0.72203(5) -0.3291(5) 0.0504(3) Uani 0.3490(4) 1 d D U P B -1
H13C H 0.1144 0.7250 -0.2918 0.076 Uiso 0.3490(4) 1 calc R U P B -1
H13D H 0.0961 0.7284 -0.3736 0.076 Uiso 0.3490(4) 1 calc R U P B -1
H13E H 0.0378 0.7275 -0.3154 0.076 Uiso 0.3490(4) 1 calc R U P B -1
C139 C 0.0236(2) 0.69698(14) -0.3985(2) 0.0504(3) Uani 0.3490(4) 1 d D U P B -1
H13F H 0.0160 0.6825 -0.4094 0.076 Uiso 0.3490(4) 1 calc R U P B -1
H13G H -0.0186 0.7032 -0.3828 0.076 Uiso 0.3490(4) 1 calc R U P B -1
H13H H 0.0397 0.7040 -0.4410 0.076 Uiso 0.3490(4) 1 calc R U P B -1
C140 C 0.0426(3) 0.69024(11) -0.2710(2) 0.0504(3) Uani 0.3490(4) 1 d D U P B -1
H14A H 0.0744 0.6911 -0.2314 0.076 Uiso 0.3490(4) 1 calc R U P B -1
H14B H 0.0025 0.6983 -0.2598 0.076 Uiso 0.3490(4) 1 calc R U P B -1
H14C H 0.0298 0.6759 -0.2786 0.076 Uiso 0.3490(4) 1 calc R U P B -1
C141 C 0.17606(18) 0.64136(5) -0.47632(19) 0.05057(18) Uani 0.3490(4) 1 d D U P
B -1
C142 C 0.2315(2) 0.64165(14) -0.5341(2) 0.0508(5) Uani 0.3490(4) 1 d D U P B -1
H14D H 0.2308 0.6548 -0.5588 0.076 Uiso 0.3490(4) 1 calc R U P B -1
H14E H 0.2755 0.6397 -0.5119 0.076 Uiso 0.3490(4) 1 calc R U P B -1
H14F H 0.2233 0.6306 -0.5682 0.076 Uiso 0.3490(4) 1 calc R U P B -1
C143 C 0.1830(5) 0.62028(6) -0.4428(3) 0.0508(5) Uani 0.3490(4) 1 d D U P B -1
H14G H 0.1757 0.6098 -0.4789 0.076 Uiso 0.3490(4) 1 calc R U P B -1
H14H H 0.2282 0.6188 -0.4229 0.076 Uiso 0.3490(4) 1 calc R U P B -1
H14I H 0.1497 0.6187 -0.4050 0.076 Uiso 0.3490(4) 1 calc R U P B -1
C144 C 0.1079(2) 0.64316(14) -0.5154(3) 0.0508(5) Uani 0.3490(4) 1 d D U P B -1
H14J H 0.1040 0.6568 -0.5367 0.076 Uiso 0.3490(4) 1 calc R U P B -1
H14K H 0.1054 0.6327 -0.5526 0.076 Uiso 0.3490(4) 1 calc R U P B -1
H14L H 0.0712 0.6411 -0.4815 0.076 Uiso 0.3490(4) 1 calc R U P B -1
C145 C 0.33313(17) 0.67484(6) -0.3149(2) 0.05057(18) Uani 0.3490(4) 1 d D U P B
-1
C146 C 0.3429(5) 0.67823(14) -0.23473(19) 0.0504(3) Uani 0.3490(4) 1 d D U P B
-1
H14M H 0.3250 0.6917 -0.2215 0.076 Uiso 0.3490(4) 1 calc R U P B -1
H14N H 0.3190 0.6675 -0.2084 0.076 Uiso 0.3490(4) 1 calc R U P B -1
H14O H 0.3908 0.6776 -0.2233 0.076 Uiso 0.3490(4) 1 calc R U P B -1
C147 C 0.3632(3) 0.65361(6) -0.3261(5) 0.0504(3) Uani 0.3490(4) 1 d D U P B -1
H14P H 0.3596 0.6498 -0.3762 0.076 Uiso 0.3490(4) 1 calc R U P B -1
H14Q H 0.4105 0.6537 -0.3120 0.076 Uiso 0.3490(4) 1 calc R U P B -1
H14R H 0.3387 0.6436 -0.2971 0.076 Uiso 0.3490(4) 1 calc R U P B -1
C148 C 0.3795(3) 0.69025(8) -0.3539(3) 0.0504(3) Uani 0.3490(4) 1 d D U P B -1
H14S H 0.3619 0.7041 -0.3480 0.076 Uiso 0.3490(4) 1 calc R U P B -1
H14T H 0.4248 0.6895 -0.3339 0.076 Uiso 0.3490(4) 1 calc R U P B -1
H14U H 0.3812 0.6868 -0.4045 0.076 Uiso 0.3490(4) 1 calc R U P B -1
W2A W 0.26108(7) 0.74063(2) -0.48810(9) 0.0659(3) Uani 0.1510(4) 1 d D U P B -2
Cl5A Cl 0.3779(2) 0.73688(11) -0.4891(4) 0.0474(3) Uani 0.1510(4) 1 d D U P B
-2
Cl6A Cl 0.2700(4) 0.77274(6) -0.5330(3) 0.0474(3) Uani 0.1510(4) 1 d D U P B -2
Cl7A Cl 0.1438(2) 0.74187(11) -0.4900(4) 0.0474(3) Uani 0.1510(4) 1 d D U P B
-2
Cl8A Cl 0.2327(3) 0.70652(6) -0.4700(3) 0.0474(3) Uani 0.1510(4) 1 d D U P B -2
O11A O 0.2538(8) 0.73582(16) -0.3944(2) 0.0570(6) Uani 0.1510(4) 1 d D U P B -2
C01A C 0.26522(18) 0.73420(5) -0.32092(18) 0.0536(2) Uani 0.1510(4) 1 d D U P B
-2
C02A C 0.26251(11) 0.74823(5) -0.27226(16) 0.0536(2) Uani 0.1510(4) 1 d D U P B
-2
C03A C 0.27415(19) 0.74925(7) -0.2134(2) 0.0536(2) Uani 0.1510(4) 1 d D U P B
-2
H03A H 0.2679 0.7615 -0.1872 0.064 Uiso 0.1510(4) 1 calc R U P B -2
C04A C 0.3002(5) 0.72985(6) -0.1793(3) 0.0536(2) Uani 0.1510(4) 1 d D U P B -2
H04A H 0.3123 0.7296 -0.1306 0.064 Uiso 0.1510(4) 1 calc R U P B -2
C05A C 0.3062(6) 0.71176(7) -0.2222(2) 0.0536(2) Uani 0.1510(4) 1 d D U P B -2
H05A H 0.3209 0.6992 -0.2025 0.064 Uiso 0.1510(4) 1 calc R U P B -2
C06A C 0.2893(4) 0.71343(5) -0.29531(18) 0.0536(2) Uani 0.1510(4) 1 d D U P B
-2
C11B C 0.22929(16) 0.76899(4) -0.30106(11) 0.0539(5) Uani 0.1510(4) 1 d D U P B
-2
C12B C 0.26340(15) 0.78534(3) -0.32849(7) 0.0540(5) Uani 0.1510(4) 1 d D U P B
-2
C13B C 0.23813(18) 0.80223(5) -0.35649(11) 0.0540(6) Uani 0.1510(4) 1 d D U P B
-2
H13B H 0.2662 0.8128 -0.3740 0.065 Uiso 0.1510(4) 1 calc R U P B -2
C14B C 0.16402(17) 0.80387(5) -0.3593(3) 0.0547(5) Uani 0.1510(4) 1 d D U P B
-2
C15B C 0.1280(3) 0.78807(5) -0.3331(3) 0.0545(6) Uani 0.1510(4) 1 d D U P B -2
H15B H 0.0805 0.7892 -0.3344 0.065 Uiso 0.1510(4) 1 calc R U P B -2
C16B C 0.15478(15) 0.77023(6) -0.3045(3) 0.0540(5) Uani 0.1510(4) 1 d D U P B
-2
C31B C 0.29531(16) 0.69320(5) -0.3424(2) 0.0498(3) Uani 0.1510(4) 1 d D U P B
-2
C32B C 0.24510(16) 0.67964(5) -0.35800(19) 0.0498(3) Uani 0.1510(4) 1 d D U P B
-2
C33B C 0.2468(2) 0.66303(7) -0.3955(2) 0.0498(3) Uani 0.1510(4) 1 d D U P B -2
H33B H 0.2096 0.6541 -0.4018 0.060 Uiso 0.1510(4) 1 calc R U P B -2
C34B C 0.32012(19) 0.65923(6) -0.4302(2) 0.0498(3) Uani 0.1510(4) 1 d D U P B
-2
C35B C 0.3651(2) 0.67050(6) -0.4120(3) 0.0498(3) Uani 0.1510(4) 1 d D U P B -2
H35B H 0.4084 0.6668 -0.4290 0.060 Uiso 0.1510(4) 1 calc R U P B -2
C36B C 0.36333(15) 0.68898(6) -0.3678(2) 0.0498(3) Uani 0.1510(4) 1 d D U P B
-2
C17B C 0.34019(17) 0.78780(6) -0.3292(2) 0.0539(4) Uani 0.1510(4) 1 d D U P B
-2
C18B C 0.3767(3) 0.76783(6) -0.3493(5) 0.0537(4) Uani 0.1510(4) 1 d D U P B -2
H18G H 0.3634 0.7569 -0.3166 0.081 Uiso 0.1510(4) 1 calc R U P B -2
H18H H 0.3647 0.7639 -0.3978 0.081 Uiso 0.1510(4) 1 calc R U P B -2
H18I H 0.4253 0.7699 -0.3462 0.081 Uiso 0.1510(4) 1 calc R U P B -2
C19B C 0.3641(4) 0.80357(8) -0.3826(3) 0.0537(4) Uani 0.1510(4) 1 d D U P B -2
H19G H 0.4132 0.8045 -0.3808 0.081 Uiso 0.1510(4) 1 calc R U P B -2
H19H H 0.3501 0.7995 -0.4303 0.081 Uiso 0.1510(4) 1 calc R U P B -2
H19I H 0.3446 0.8169 -0.3712 0.081 Uiso 0.1510(4) 1 calc R U P B -2
C20B C 0.3667(4) 0.79399(14) -0.2546(2) 0.0537(4) Uani 0.1510(4) 1 d D U P B -2
H20G H 0.3517 0.7840 -0.2194 0.081 Uiso 0.1510(4) 1 calc R U P B -2
H20H H 0.4159 0.7944 -0.2553 0.081 Uiso 0.1510(4) 1 calc R U P B -2
H20I H 0.3493 0.8075 -0.2420 0.081 Uiso 0.1510(4) 1 calc R U P B -2
C21B C 0.13058(19) 0.82290(5) -0.39169(19) 0.0576(6) Uani 0.1510(4) 1 d D U P B
-2
C22B C 0.1011(4) 0.81876(16) -0.4659(2) 0.0583(5) Uani 0.1510(4) 1 d D U P B -2
H22G H 0.0682 0.8076 -0.4630 0.087 Uiso 0.1510(4) 1 calc R U P B -2
H22H H 0.0791 0.8312 -0.4835 0.087 Uiso 0.1510(4) 1 calc R U P B -2
H22I H 0.1373 0.8149 -0.4984 0.087 Uiso 0.1510(4) 1 calc R U P B -2
C23B C 0.1806(3) 0.84028(7) -0.4022(6) 0.0583(5) Uani 0.1510(4) 1 d D U P B -2
H23G H 0.1575 0.8521 -0.4228 0.087 Uiso 0.1510(4) 1 calc R U P B -2
H23H H 0.1999 0.8441 -0.3563 0.087 Uiso 0.1510(4) 1 calc R U P B -2
H23I H 0.2164 0.8358 -0.4342 0.087 Uiso 0.1510(4) 1 calc R U P B -2
C24B C 0.0727(2) 0.83124(12) -0.3448(3) 0.0583(5) Uani 0.1510(4) 1 d D U P B -2
H24J H 0.0395 0.8204 -0.3370 0.087 Uiso 0.1510(4) 1 calc R U P B -2
H24K H 0.0908 0.8357 -0.2991 0.087 Uiso 0.1510(4) 1 calc R U P B -2
H24L H 0.0513 0.8428 -0.3688 0.087 Uiso 0.1510(4) 1 calc R U P B -2
C25B C 0.09884(18) 0.75626(5) -0.2744(2) 0.0542(6) Uani 0.1510(4) 1 d D U P B
-2
C26B C 0.1258(4) 0.73795(7) -0.2319(3) 0.0548(4) Uani 0.1510(4) 1 d D U P B -2
H26M H 0.1562 0.7429 -0.1948 0.082 Uiso 0.1510(4) 1 calc R U P B -2
H26N H 0.0882 0.7306 -0.2101 0.082 Uiso 0.1510(4) 1 calc R U P B -2
H26O H 0.1502 0.7287 -0.2637 0.082 Uiso 0.1510(4) 1 calc R U P B -2
C27B C 0.0524(3) 0.74766(12) -0.3307(3) 0.0548(4) Uani 0.1510(4) 1 d D U P B -2
H27G H 0.0340 0.7589 -0.3592 0.082 Uiso 0.1510(4) 1 calc R U P B -2
H27H H 0.0775 0.7383 -0.3615 0.082 Uiso 0.1510(4) 1 calc R U P B -2
H27I H 0.0156 0.7402 -0.3079 0.082 Uiso 0.1510(4) 1 calc R U P B -2
C28B C 0.0550(3) 0.76887(9) -0.2214(3) 0.0548(4) Uani 0.1510(4) 1 d D U P B -2
H28G H 0.0837 0.7746 -0.1842 0.082 Uiso 0.1510(4) 1 calc R U P B -2
H28H H 0.0324 0.7800 -0.2468 0.082 Uiso 0.1510(4) 1 calc R U P B -2
H28I H 0.0213 0.7599 -0.1997 0.082 Uiso 0.1510(4) 1 calc R U P B -2
C37B C 0.17494(18) 0.68111(6) -0.3222(2) 0.05057(18) Uani 0.1510(4) 1 d D U P B
-2
C38B C 0.1809(6) 0.68145(18) -0.24058(19) 0.0504(3) Uani 0.1510(4) 1 d D U P B
-2
H38G H 0.2104 0.6927 -0.2262 0.076 Uiso 0.1510(4) 1 calc R U P B -2
H38H H 0.1363 0.6834 -0.2197 0.076 Uiso 0.1510(4) 1 calc R U P B -2
H38I H 0.1996 0.6684 -0.2241 0.076 Uiso 0.1510(4) 1 calc R U P B -2
C39B C 0.1286(3) 0.66335(7) -0.3394(5) 0.0504(3) Uani 0.1510(4) 1 d D U P B -2
H39G H 0.1229 0.6623 -0.3908 0.076 Uiso 0.1510(4) 1 calc R U P B -2
H39H H 0.1482 0.6506 -0.3213 0.076 Uiso 0.1510(4) 1 calc R U P B -2
H39I H 0.0849 0.6656 -0.3170 0.076 Uiso 0.1510(4) 1 calc R U P B -2
C40B C 0.1374(3) 0.70102(7) -0.3435(5) 0.0504(3) Uani 0.1510(4) 1 d D U P B -2
H40G H 0.1659 0.7129 -0.3332 0.076 Uiso 0.1510(4) 1 calc R U P B -2
H40H H 0.1272 0.7007 -0.3943 0.076 Uiso 0.1510(4) 1 calc R U P B -2
H40I H 0.0956 0.7021 -0.3164 0.076 Uiso 0.1510(4) 1 calc R U P B -2
C41B C 0.32233(19) 0.64224(6) -0.4859(2) 0.05057(18) Uani 0.1510(4) 1 d D U P B
-2
C42B C 0.2690(3) 0.64540(16) -0.5447(3) 0.0508(5) Uani 0.1510(4) 1 d D U P B -2
H42G H 0.2720 0.6342 -0.5792 0.076 Uiso 0.1510(4) 1 calc R U P B -2
H42H H 0.2241 0.6455 -0.5234 0.076 Uiso 0.1510(4) 1 calc R U P B -2
H42I H 0.2771 0.6585 -0.5686 0.076 Uiso 0.1510(4) 1 calc R U P B -2
C43B C 0.3042(5) 0.62130(6) -0.4552(4) 0.0508(5) Uani 0.1510(4) 1 d D U P B -2
H43G H 0.3063 0.6110 -0.4927 0.076 Uiso 0.1510(4) 1 calc R U P B -2
H43H H 0.3360 0.6178 -0.4175 0.076 Uiso 0.1510(4) 1 calc R U P B -2
H43I H 0.2587 0.6218 -0.4356 0.076 Uiso 0.1510(4) 1 calc R U P B -2
C44B C 0.3899(2) 0.63995(18) -0.5258(4) 0.0520(15) Uani 0.1510(4) 1 d D U P B
-2
H44G H 0.3865 0.6288 -0.5602 0.078 Uiso 0.1510(4) 1 calc R U P B -2
H44H H 0.4002 0.6527 -0.5508 0.078 Uiso 0.1510(4) 1 calc R U P B -2
H44I H 0.4257 0.6369 -0.4918 0.078 Uiso 0.1510(4) 1 calc R U P B -2
C45B C 0.42762(18) 0.69675(6) -0.3293(2) 0.05057(18) Uani 0.1510(4) 1 d D U P B
-2
C46B C 0.4424(5) 0.68417(9) -0.2619(2) 0.0504(3) Uani 0.1510(4) 1 d D U P B -2
H46G H 0.4480 0.6697 -0.2746 0.076 Uiso 0.1510(4) 1 calc R U P B -2
H46H H 0.4837 0.6892 -0.2397 0.076 Uiso 0.1510(4) 1 calc R U P B -2
H46I H 0.4050 0.6856 -0.2286 0.076 Uiso 0.1510(4) 1 calc R U P B -2
C47B C 0.4202(6) 0.71865(6) -0.3022(4) 0.0504(3) Uani 0.1510(4) 1 d D U P B -2
H47G H 0.3790 0.7198 -0.2742 0.076 Uiso 0.1510(4) 1 calc R U P B -2
H47H H 0.4180 0.7281 -0.3426 0.076 Uiso 0.1510(4) 1 calc R U P B -2
H47I H 0.4589 0.7221 -0.2725 0.076 Uiso 0.1510(4) 1 calc R U P B -2
C48B C 0.4911(2) 0.69539(18) -0.3763(3) 0.0504(3) Uani 0.1510(4) 1 d D U P B -2
H48G H 0.4962 0.6814 -0.3939 0.076 Uiso 0.1510(4) 1 calc R U P B -2
H48H H 0.4866 0.7048 -0.4165 0.076 Uiso 0.1510(4) 1 calc R U P B -2
H48I H 0.5306 0.6991 -0.3482 0.076 Uiso 0.1510(4) 1 calc R U P B -2
O12 O 0.2563(4) 0.73548(14) -0.5738(2) 0.0600(5) Uani 0.3490(4) 1 d D U P B -1
C151 C 0.27523(17) 0.73605(7) -0.64647(18) 0.0602(5) Uani 0.3490(4) 1 d D U P B
-1
C152 C 0.32742(15) 0.73049(5) -0.68289(18) 0.0603(5) Uani 0.3490(4) 1 d D U P B
-1
C153 C 0.3387(2) 0.72861(8) -0.74236(19) 0.0594(6) Uani 0.3490(4) 1 d D U P B
-1
H153 H 0.3821 0.7246 -0.7578 0.071 Uiso 0.3490(4) 1 calc R U P B -1
C154 C 0.2838(2) 0.73252(14) -0.7954(2) 0.0575(6) Uani 0.3490(4) 1 d D U P B -1
H154 H 0.2903 0.7301 -0.8446 0.069 Uiso 0.3490(4) 1 calc R U P B -1
C155 C 0.2213(2) 0.73999(14) -0.7683(2) 0.0581(5) Uani 0.3490(4) 1 d D U P B -1
H155 H 0.1855 0.7438 -0.7989 0.070 Uiso 0.3490(4) 1 calc R U P B -1
C156 C 0.21531(16) 0.74143(11) -0.69331(18) 0.0588(5) Uani 0.3490(4) 1 d D U P
B -1
C161 C 0.39522(16) 0.72436(5) -0.64244(19) 0.0613(2) Uani 0.3490(4) 1 d D U P B
-1
C162 C 0.41014(15) 0.70478(5) -0.62035(14) 0.0613(2) Uani 0.3490(4) 1 d D U P B
-1
C163 C 0.46054(17) 0.69860(7) -0.5800(2) 0.0613(2) Uani 0.3490(4) 1 d D U P B
-1
H163 H 0.4651 0.6847 -0.5664 0.074 Uiso 0.3490(4) 1 calc R U P B -1
C164 C 0.50910(18) 0.71413(5) -0.5573(2) 0.0613(2) Uani 0.3490(4) 1 d D U P B
-1
C165 C 0.4963(2) 0.73383(6) -0.5771(3) 0.0613(2) Uani 0.3490(4) 1 d D U P B -1
H165 H 0.5266 0.7440 -0.5607 0.074 Uiso 0.3490(4) 1 calc R U P B -1
C166 C 0.44318(19) 0.74043(5) -0.6192(3) 0.0613(2) Uani 0.3490(4) 1 d D U P B
-1
C181 C 0.14238(10) 0.74853(4) -0.66818(7) 0.0585(5) Uani 0.3490(4) 1 d D U P B
-1
C182 C 0.09080(7) 0.73556(3) -0.65277(4) 0.0573(5) Uani 0.3490(4) 1 d D U P B
-1
C183 C 0.03603(11) 0.73894(4) -0.61853(7) 0.0579(5) Uani 0.3490(4) 1 d D U P B
-1
H183 H 0.0026 0.7289 -0.6100 0.070 Uiso 0.3490(4) 1 calc R U P B -1
C184 C 0.03119(16) 0.76232(5) -0.59192(19) 0.0597(5) Uani 0.3490(4) 1 d D U P B
-1
C185 C 0.07691(16) 0.77397(7) -0.6049(2) 0.0605(6) Uani 0.3490(4) 1 d D U P B
-1
H185 H 0.0716 0.7876 -0.5883 0.073 Uiso 0.3490(4) 1 calc R U P B -1
C186 C 0.13945(17) 0.76960(5) -0.6430(2) 0.0607(5) Uani 0.3490(4) 1 d D U P B
-1
C167 C 0.37671(18) 0.68557(5) -0.6518(2) 0.0623(4) Uani 0.3490(4) 1 d D U P B
-1
C168 C 0.4146(3) 0.67994(13) -0.7213(2) 0.0628(4) Uani 0.3490(4) 1 d D U P B -1
H16A H 0.4153 0.6918 -0.7530 0.094 Uiso 0.3490(4) 1 calc R U P B -1
H16B H 0.4608 0.6759 -0.7099 0.094 Uiso 0.3490(4) 1 calc R U P B -1
H16C H 0.3917 0.6685 -0.7447 0.094 Uiso 0.3490(4) 1 calc R U P B -1
C169 C 0.3787(5) 0.66632(7) -0.6072(3) 0.0628(4) Uani 0.3490(4) 1 d D U P B -1
H16D H 0.3561 0.6552 -0.6325 0.094 Uiso 0.3490(4) 1 calc R U P B -1
H16E H 0.4255 0.6625 -0.5982 0.094 Uiso 0.3490(4) 1 calc R U P B -1
H16F H 0.3559 0.6688 -0.5619 0.094 Uiso 0.3490(4) 1 calc R U P B -1
C170 C 0.30249(19) 0.68898(15) -0.6743(5) 0.0628(4) Uani 0.3490(4) 1 d D U P B
-1
H17A H 0.2993 0.7014 -0.7034 0.094 Uiso 0.3490(4) 1 calc R U P B -1
H17B H 0.2869 0.6772 -0.7019 0.094 Uiso 0.3490(4) 1 calc R U P B -1
H17C H 0.2745 0.6905 -0.6320 0.094 Uiso 0.3490(4) 1 calc R U P B -1
C171 C 0.56647(18) 0.71096(6) -0.50348(19) 0.0662(4) Uani 0.3490(4) 1 d D U P B
-1
C172 C 0.6347(2) 0.71778(13) -0.5346(4) 0.0670(5) Uani 0.3490(4) 1 d D U P B -1
H17D H 0.6447 0.7097 -0.5770 0.101 Uiso 0.3490(4) 1 calc R U P B -1
H17E H 0.6326 0.7323 -0.5472 0.101 Uiso 0.3490(4) 1 calc R U P B -1
H17F H 0.6701 0.7157 -0.4992 0.101 Uiso 0.3490(4) 1 calc R U P B -1
C173 C 0.5570(5) 0.72459(9) -0.4384(2) 0.0670(5) Uani 0.3490(4) 1 d D U P B -1
H17G H 0.5522 0.7389 -0.4536 0.101 Uiso 0.3490(4) 1 calc R U P B -1
H17H H 0.5166 0.7204 -0.4128 0.101 Uiso 0.3490(4) 1 calc R U P B -1
H17I H 0.5961 0.7233 -0.4073 0.101 Uiso 0.3490(4) 1 calc R U P B -1
C174 C 0.5738(5) 0.68866(6) -0.4777(4) 0.0670(5) Uani 0.3490(4) 1 d D U P B -1
H17J H 0.5799 0.6796 -0.5186 0.101 Uiso 0.3490(4) 1 calc R U P B -1
H17K H 0.6128 0.6876 -0.4463 0.101 Uiso 0.3490(4) 1 calc R U P B -1
H17L H 0.5333 0.6846 -0.4518 0.101 Uiso 0.3490(4) 1 calc R U P B -1
C175 C 0.44883(19) 0.76353(5) -0.6366(2) 0.0618(3) Uani 0.3490(4) 1 d D U P B
-1
C176 C 0.4282(4) 0.77710(9) -0.5736(2) 0.0627(4) Uani 0.3490(4) 1 d D U P B -1
H17M H 0.3823 0.7737 -0.5590 0.094 Uiso 0.3490(4) 1 calc R U P B -1
H17N H 0.4589 0.7748 -0.5338 0.094 Uiso 0.3490(4) 1 calc R U P B -1
H17O H 0.4301 0.7915 -0.5877 0.094 Uiso 0.3490(4) 1 calc R U P B -1
C177 C 0.52023(19) 0.76961(13) -0.6565(5) 0.0627(4) Uani 0.3490(4) 1 d D U P B
-1
H17P H 0.5354 0.7613 -0.6966 0.094 Uiso 0.3490(4) 1 calc R U P B -1
H17Q H 0.5212 0.7841 -0.6697 0.094 Uiso 0.3490(4) 1 calc R U P B -1
H17R H 0.5500 0.7673 -0.6158 0.094 Uiso 0.3490(4) 1 calc R U P B -1
C178 C 0.4035(3) 0.77032(13) -0.6995(2) 0.0627(4) Uani 0.3490(4) 1 d D U P B -1
H17S H 0.3568 0.7667 -0.6892 0.094 Uiso 0.3490(4) 1 calc R U P B -1
H17T H 0.4073 0.7851 -0.7059 0.094 Uiso 0.3490(4) 1 calc R U P B -1
H17U H 0.4180 0.7634 -0.7429 0.094 Uiso 0.3490(4) 1 calc R U P B -1
C187 C 0.08813(18) 0.71311(5) -0.68079(19) 0.0577(5) Uani 0.3490(4) 1 d D U P B
-1
C188 C 0.0282(2) 0.70132(9) -0.6504(4) 0.0579(4) Uani 0.3490(4) 1 d D U P B -1
H18J H 0.0305 0.7014 -0.5985 0.087 Uiso 0.3490(4) 1 calc R U P B -1
H18K H -0.0136 0.7078 -0.6658 0.087 Uiso 0.3490(4) 1 calc R U P B -1
H18L H 0.0294 0.6872 -0.6675 0.087 Uiso 0.3490(4) 1 calc R U P B -1
C189 C 0.0793(5) 0.71194(15) -0.76123(19) 0.0579(4) Uani 0.3490(4) 1 d D U P B
-1
H18M H 0.1162 0.7192 -0.7845 0.087 Uiso 0.3490(4) 1 calc R U P B -1
H18N H 0.0796 0.6976 -0.7762 0.087 Uiso 0.3490(4) 1 calc R U P B -1
H18O H 0.0366 0.7182 -0.7746 0.087 Uiso 0.3490(4) 1 calc R U P B -1
C190 C 0.1526(2) 0.70109(9) -0.6620(5) 0.0579(4) Uani 0.3490(4) 1 d D U P B -1
H19J H 0.1599 0.7015 -0.6106 0.087 Uiso 0.3490(4) 1 calc R U P B -1
H19K H 0.1478 0.6868 -0.6773 0.087 Uiso 0.3490(4) 1 calc R U P B -1
H19L H 0.1911 0.7073 -0.6862 0.087 Uiso 0.3490(4) 1 calc R U P B -1
C191 C -0.03164(18) 0.76770(6) -0.54936(19) 0.0611(4) Uani 0.3490(4) 1 d D U P
B -1
C192 C -0.0134(4) 0.77938(9) -0.4808(2) 0.0617(5) Uani 0.3490(4) 1 d D U P B -1
H19M H 0.0188 0.7713 -0.4532 0.093 Uiso 0.3490(4) 1 calc R U P B -1
H19N H 0.0066 0.7926 -0.4931 0.093 Uiso 0.3490(4) 1 calc R U P B -1
H19O H -0.0541 0.7816 -0.4526 0.093 Uiso 0.3490(4) 1 calc R U P B -1
C193 C -0.0814(3) 0.78129(9) -0.5883(3) 0.0617(5) Uani 0.3490(4) 1 d D U P B -1
H19P H -0.1201 0.7840 -0.5576 0.093 Uiso 0.3490(4) 1 calc R U P B -1
H19Q H -0.0597 0.7942 -0.6009 0.093 Uiso 0.3490(4) 1 calc R U P B -1
H19R H -0.0966 0.7744 -0.6316 0.093 Uiso 0.3490(4) 1 calc R U P B -1
C194 C -0.0702(3) 0.74820(6) -0.5245(4) 0.0617(5) Uani 0.3490(4) 1 d D U P B -1
H19S H -0.0393 0.7391 -0.4992 0.093 Uiso 0.3490(4) 1 calc R U P B -1
H19T H -0.1070 0.7522 -0.4929 0.093 Uiso 0.3490(4) 1 calc R U P B -1
H19U H -0.0885 0.7411 -0.5659 0.093 Uiso 0.3490(4) 1 calc R U P B -1
C195 C 0.18539(18) 0.78803(5) -0.66213(19) 0.0660(5) Uani 0.3490(4) 1 d D U P B
-1
C196 C 0.25859(19) 0.78222(13) -0.6778(5) 0.0685(4) Uani 0.3490(4) 1 d D U P B
-1
H19V H 0.2786 0.7760 -0.6355 0.103 Uiso 0.3490(4) 1 calc R U P B -1
H19W H 0.2600 0.7725 -0.7171 0.103 Uiso 0.3490(4) 1 calc R U P B -1
H19X H 0.2839 0.7945 -0.6906 0.103 Uiso 0.3490(4) 1 calc R U P B -1
C197 C 0.1595(4) 0.79759(11) -0.7315(2) 0.0685(4) Uani 0.3490(4) 1 d D U P B -1
H19Y H 0.1125 0.8017 -0.7254 0.103 Uiso 0.3490(4) 1 calc R U P B -1
H19Z H 0.1866 0.8096 -0.7433 0.103 Uiso 0.3490(4) 1 calc R U P B -1
H19" H 0.1627 0.7875 -0.7699 0.103 Uiso 0.3490(4) 1 calc R U P B -1
C198 C 0.1856(5) 0.80494(7) -0.6049(3) 0.0685(4) Uani 0.3490(4) 1 d D U P B -1
H19' H 0.1393 0.8089 -0.5940 0.103 Uiso 0.3490(4) 1 calc R U P B -1
H19+ H 0.2073 0.7998 -0.5618 0.103 Uiso 0.3490(4) 1 calc R U P B -1
H198 H 0.2102 0.8169 -0.6225 0.103 Uiso 0.3490(4) 1 calc R U P B -1
O12A O 0.2284(6) 0.7409(2) -0.5945(2) 0.0600(5) Uani 0.1510(4) 1 d D U P B -2
C51B C 0.23058(16) 0.73651(4) -0.66760(18) 0.0591(5) Uani 0.1510(4) 1 d D U P B
-2
C52B C 0.27621(14) 0.74061(2) -0.71455(17) 0.0595(5) Uani 0.1510(4) 1 d D U P B
-2
C53B C 0.2790(2) 0.74048(4) -0.7750(2) 0.0583(6) Uani 0.1510(4) 1 d D U P B -2
H53B H 0.3191 0.7439 -0.7994 0.070 Uiso 0.1510(4) 1 calc R U P B -2
C54B C 0.2158(2) 0.73461(15) -0.8145(3) 0.0572(7) Uani 0.1510(4) 1 d D U P B -2
H54B H 0.2145 0.7348 -0.8648 0.069 Uiso 0.1510(4) 1 calc R U P B -2
C55B C 0.1579(2) 0.72867(15) -0.7739(2) 0.0567(7) Uani 0.1510(4) 1 d D U P B -2
H55B H 0.1184 0.7236 -0.7961 0.068 Uiso 0.1510(4) 1 calc R U P B -2
C56B C 0.16231(16) 0.73066(11) -0.69941(17) 0.0580(5) Uani 0.1510(4) 1 d D U P
B -2
C61B C 0.34756(15) 0.74808(5) -0.6844(2) 0.0613(2) Uani 0.1510(4) 1 d D U P B
-2
C62B C 0.39896(15) 0.73550(5) -0.66280(14) 0.0613(2) Uani 0.1510(4) 1 d D U P B
-2
C63B C 0.4540(2) 0.74059(6) -0.6276(2) 0.0613(2) Uani 0.1510(4) 1 d D U P B -2
H63B H 0.4849 0.7305 -0.6120 0.074 Uiso 0.1510(4) 1 calc R U P B -2
C64B C 0.46586(19) 0.76255(5) -0.6131(2) 0.0613(2) Uani 0.1510(4) 1 d D U P B
-2
C65B C 0.41650(18) 0.77550(8) -0.6342(4) 0.0613(2) Uani 0.1510(4) 1 d D U P B
-2
H65B H 0.4244 0.7897 -0.6275 0.074 Uiso 0.1510(4) 1 calc R U P B -2
C66B C 0.35563(18) 0.76999(5) -0.6644(3) 0.0613(2) Uani 0.1510(4) 1 d D U P B
-2
C81B C 0.09956(13) 0.72334(5) -0.65320(13) 0.0581(4) Uani 0.1510(4) 1 d D U P B
-2
C82B C 0.08570(9) 0.70379(5) -0.63207(9) 0.0576(5) Uani 0.1510(4) 1 d D U P B
-2
C83B C 0.04093(13) 0.69649(7) -0.58972(13) 0.0585(7) Uani 0.1510(4) 1 d D U P B
-2
H83B H 0.0360 0.6824 -0.5784 0.070 Uiso 0.1510(4) 1 calc R U P B -2
C84B C -0.0058(2) 0.71464(5) -0.5585(2) 0.0588(6) Uani 0.1510(4) 1 d D U P B -2
C85B C 0.0062(3) 0.73198(6) -0.5773(3) 0.0581(4) Uani 0.1510(4) 1 d D U P B -2
H85B H -0.0220 0.7421 -0.5571 0.070 Uiso 0.1510(4) 1 calc R U P B -2
C86B C 0.0571(2) 0.73976(5) -0.6263(3) 0.0581(4) Uani 0.1510(4) 1 d D U P B -2
C67B C 0.40353(19) 0.71240(5) -0.6778(2) 0.0623(4) Uani 0.1510(4) 1 d D U P B
-2
C68B C 0.3439(2) 0.70436(13) -0.7220(3) 0.0628(4) Uani 0.1510(4) 1 d D U P B -2
H69G H 0.3017 0.7080 -0.6985 0.094 Uiso 0.1510(4) 1 calc R U P B -2
H69H H 0.3451 0.7105 -0.7694 0.094 Uiso 0.1510(4) 1 calc R U P B -2
H69I H 0.3470 0.6895 -0.7262 0.094 Uiso 0.1510(4) 1 calc R U P B -2
C69B C 0.4659(2) 0.70592(14) -0.7187(3) 0.0628(4) Uani 0.1510(4) 1 d D U P B -2
H69J H 0.4651 0.6911 -0.7261 0.094 Uiso 0.1510(4) 1 calc R U P B -2
H69K H 0.4667 0.7129 -0.7648 0.094 Uiso 0.1510(4) 1 calc R U P B -2
H69L H 0.5060 0.7096 -0.6917 0.094 Uiso 0.1510(4) 1 calc R U P B -2
C70B C 0.4030(6) 0.69983(10) -0.6077(2) 0.0628(4) Uani 0.1510(4) 1 d D U P B -2
H70G H 0.3635 0.7036 -0.5796 0.094 Uiso 0.1510(4) 1 calc R U P B -2
H70H H 0.4014 0.6852 -0.6188 0.094 Uiso 0.1510(4) 1 calc R U P B -2
H70I H 0.4437 0.7028 -0.5805 0.094 Uiso 0.1510(4) 1 calc R U P B -2
C71B C 0.51594(18) 0.77049(6) -0.5574(2) 0.0662(4) Uani 0.1510(4) 1 d D U P B
-2
C72B C 0.4781(3) 0.78351(9) -0.5012(3) 0.0670(5) Uani 0.1510(4) 1 d D U P B -2
H72G H 0.4424 0.7753 -0.4797 0.101 Uiso 0.1510(4) 1 calc R U P B -2
H72H H 0.5096 0.7879 -0.4643 0.101 Uiso 0.1510(4) 1 calc R U P B -2
H72I H 0.4584 0.7955 -0.5241 0.101 Uiso 0.1510(4) 1 calc R U P B -2
C73B C 0.5690(3) 0.78501(8) -0.5858(4) 0.0670(5) Uani 0.1510(4) 1 d D U P B -2
H73G H 0.5986 0.7893 -0.5471 0.101 Uiso 0.1510(4) 1 calc R U P B -2
H73H H 0.5955 0.7780 -0.6224 0.101 Uiso 0.1510(4) 1 calc R U P B -2
H73I H 0.5472 0.7971 -0.6065 0.101 Uiso 0.1510(4) 1 calc R U P B -2
C74B C 0.5504(4) 0.75296(7) -0.5157(3) 0.0670(5) Uani 0.1510(4) 1 d D U P B -2
H74G H 0.5162 0.7436 -0.4973 0.101 Uiso 0.1510(4) 1 calc R U P B -2
H74H H 0.5807 0.7455 -0.5473 0.101 Uiso 0.1510(4) 1 calc R U P B -2
H74I H 0.5760 0.7587 -0.4761 0.101 Uiso 0.1510(4) 1 calc R U P B -2
C75B C 0.31440(19) 0.78962(5) -0.6798(2) 0.0618(3) Uani 0.1510(4) 1 d D U P B
-2
C76B C 0.2587(2) 0.79317(17) -0.6245(3) 0.0627(4) Uani 0.1510(4) 1 d D U P B -2
H76G H 0.2277 0.7815 -0.6248 0.094 Uiso 0.1510(4) 1 calc R U P B -2
H76H H 0.2787 0.7946 -0.5774 0.094 Uiso 0.1510(4) 1 calc R U P B -2
H76I H 0.2340 0.8057 -0.6364 0.094 Uiso 0.1510(4) 1 calc R U P B -2
C77B C 0.3581(3) 0.80875(7) -0.6734(6) 0.0627(4) Uani 0.1510(4) 1 d D U P B -2
H77G H 0.3954 0.8079 -0.7071 0.094 Uiso 0.1510(4) 1 calc R U P B -2
H77H H 0.3310 0.8209 -0.6841 0.094 Uiso 0.1510(4) 1 calc R U P B -2
H77I H 0.3758 0.8098 -0.6251 0.094 Uiso 0.1510(4) 1 calc R U P B -2
C78B C 0.2822(4) 0.78948(18) -0.7543(2) 0.0627(4) Uani 0.1510(4) 1 d D U P B -2
H78G H 0.2539 0.7773 -0.7595 0.094 Uiso 0.1510(4) 1 calc R U P B -2
H78H H 0.2546 0.8018 -0.7603 0.094 Uiso 0.1510(4) 1 calc R U P B -2
H78I H 0.3175 0.7893 -0.7904 0.094 Uiso 0.1510(4) 1 calc R U P B -2
C87B C 0.12459(19) 0.68539(5) -0.6646(2) 0.0580(5) Uani 0.1510(4) 1 d D U P B
-2
C88B C 0.1954(2) 0.69169(14) -0.6892(5) 0.0579(4) Uani 0.1510(4) 1 d D U P B -2
H88G H 0.1921 0.7034 -0.7214 0.087 Uiso 0.1510(4) 1 calc R U P B -2
H88H H 0.2225 0.6955 -0.6478 0.087 Uiso 0.1510(4) 1 calc R U P B -2
H88I H 0.2167 0.6802 -0.7139 0.087 Uiso 0.1510(4) 1 calc R U P B -2
C89B C 0.1335(6) 0.66734(7) -0.6154(3) 0.0579(4) Uani 0.1510(4) 1 d D U P B -2
H89G H 0.0895 0.6628 -0.5984 0.087 Uiso 0.1510(4) 1 calc R U P B -2
H89H H 0.1554 0.6561 -0.6409 0.087 Uiso 0.1510(4) 1 calc R U P B -2
H89I H 0.1613 0.6714 -0.5749 0.087 Uiso 0.1510(4) 1 calc R U P B -2
C90B C 0.0884(3) 0.67782(13) -0.7331(2) 0.0579(4) Uani 0.1510(4) 1 d D U P B -2
H90G H 0.0822 0.6893 -0.7657 0.087 Uiso 0.1510(4) 1 calc R U P B -2
H90H H 0.1157 0.6673 -0.7561 0.087 Uiso 0.1510(4) 1 calc R U P B -2
H90I H 0.0445 0.6721 -0.7205 0.087 Uiso 0.1510(4) 1 calc R U P B -2
C91B C -0.05735(18) 0.70745(6) -0.50378(19) 0.0611(4) Uani 0.1510(4) 1 d D U P
B -2
C92B C -0.0443(5) 0.71680(11) -0.4298(2) 0.0617(5) Uani 0.1510(4) 1 d D U P B
-2
H92G H 0.0020 0.7139 -0.4154 0.093 Uiso 0.1510(4) 1 calc R U P B -2
H92H H -0.0512 0.7316 -0.4317 0.093 Uiso 0.1510(4) 1 calc R U P B -2
H92I H -0.0753 0.7108 -0.3953 0.093 Uiso 0.1510(4) 1 calc R U P B -2
C93B C -0.12962(19) 0.71266(15) -0.5215(5) 0.0617(5) Uani 0.1510(4) 1 d D U P B
-2
H93G H -0.1591 0.7075 -0.4839 0.093 Uiso 0.1510(4) 1 calc R U P B -2
H93H H -0.1345 0.7275 -0.5253 0.093 Uiso 0.1510(4) 1 calc R U P B -2
H93I H -0.1419 0.7063 -0.5667 0.093 Uiso 0.1510(4) 1 calc R U P B -2
C94B C -0.0537(6) 0.68385(6) -0.4923(6) 0.0617(5) Uani 0.1510(4) 1 d D U P B -2
H94G H -0.0075 0.6799 -0.4808 0.093 Uiso 0.1510(4) 1 calc R U P B -2
H94H H -0.0835 0.6800 -0.4533 0.093 Uiso 0.1510(4) 1 calc R U P B -2
H94I H -0.0678 0.6768 -0.5358 0.093 Uiso 0.1510(4) 1 calc R U P B -2
C95B C 0.06384(19) 0.76278(5) -0.6449(2) 0.0586(4) Uani 0.1510(4) 1 d D U P B
-2
C96B C 0.1279(2) 0.77224(12) -0.6129(4) 0.0587(6) Uani 0.1510(4) 1 d D U P B -2
H96G H 0.1671 0.7643 -0.6281 0.088 Uiso 0.1510(4) 1 calc R U P B -2
H96H H 0.1325 0.7864 -0.6291 0.088 Uiso 0.1510(4) 1 calc R U P B -2
H96I H 0.1249 0.7720 -0.5610 0.088 Uiso 0.1510(4) 1 calc R U P B -2
C97B C 0.0061(2) 0.77587(9) -0.6188(4) 0.0587(6) Uani 0.1510(4) 1 d D U P B -2
H97G H -0.0362 0.7705 -0.6376 0.088 Uiso 0.1510(4) 1 calc R U P B -2
H97H H 0.0049 0.7756 -0.5668 0.088 Uiso 0.1510(4) 1 calc R U P B -2
H97I H 0.0124 0.7900 -0.6349 0.088 Uiso 0.1510(4) 1 calc R U P B -2
C98B C 0.0701(6) 0.76619(17) -0.7264(2) 0.0587(6) Uani 0.1510(4) 1 d D U P B -2
H98G H 0.1071 0.7579 -0.7449 0.088 Uiso 0.1510(4) 1 calc R U P B -2
H98H H 0.0282 0.7622 -0.7496 0.088 Uiso 0.1510(4) 1 calc R U P B -2
H98I H 0.0790 0.7807 -0.7359 0.088 Uiso 0.1510(4) 1 calc R U P B -2
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 '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
O2 W1 O1 176.9(3) . .
O2 W1 Cl1 93.6(2) . .
O1 W1 Cl1 89.38(17) . .
O2 W1 Cl2 94.25(15) . .
O1 W1 Cl2 84.94(14) . .
Cl1 W1 Cl2 89.93(7) . .
O2 W1 Cl3 91.0(2) . .
O1 W1 Cl3 85.89(17) . .
Cl1 W1 Cl3 169.12(7) . .
Cl2 W1 Cl3 79.90(7) . .
O2 W1 Cl4 87.98(15) . .
O1 W1 Cl4 92.17(14) . .
Cl1 W1 Cl4 102.14(7) . .
Cl2 W1 Cl4 167.57(7) . .
Cl3 W1 Cl4 87.84(7) . .
O1A W1A O2A 172.3(3) . .
O1A W1A Cl2A 95.9(2) . .
O2A W1A Cl2A 86.24(19) . .
O1A W1A Cl4A 79.1(2) . .
O2A W1A Cl4A 97.63(19) . .
Cl2A W1A Cl4A 169.71(9) . .
O1A W1A Cl3A 103.2(2) . .
O2A W1A Cl3A 83.6(3) . .
Cl2A W1A Cl3A 100.71(9) . .
Cl4A W1A Cl3A 89.22(9) . .
O1A W1A Cl1A 89.5(2) . .
O2A W1A Cl1A 83.3(3) . .
Cl2A W1A Cl1A 85.43(9) . .
Cl4A W1A Cl1A 85.56(9) . .
Cl3A W1A Cl1A 165.17(8) . .
C1 O1 W1 174.9(4) . .
C2 C1 O1 129.8(4) . .
C2 C1 C6 117.8(3) . .
O1 C1 C6 111.9(3) . .
C3 C2 C1 131.7(4) . .
C3 C2 C11 108.2(3) . .
C1 C2 C11 120.0(3) . .
C2 C3 C4 118.5(4) . .
C2 C3 H3 120.8 . .
C4 C3 H3 120.8 . .
C5 C4 C3 118.5(4) . .
C5 C4 H4 120.7 . .
C3 C4 H4 120.7 . .
C6 C5 C4 116.7(4) . .
C6 C5 H5 121.6 . .
C4 C5 H5 121.6 . .
C5 C6 C1 116.6(3) . .
C5 C6 C31 117.9(3) . .
C1 C6 C31 125.5(3) . .
C12 C11 C16 116.0(3) . .
C12 C11 C2 127.5(3) . .
C16 C11 C2 115.8(3) . .
C13 C12 C11 127.5(3) . .
C13 C12 C17 102.1(3) . .
C11 C12 C17 130.4(3) . .
C12 C13 C14 117.8(3) . .
C12 C13 H13 121.1 . .
C14 C13 H13 121.1 . .
C15 C14 C13 116.6(3) . .
C15 C14 C21 124.4(3) . .
C13 C14 C21 118.1(3) . .
C14 C15 C16 126.6(4) . .
C14 C15 H15 116.7 . .
C16 C15 H15 116.7 . .
C15 C16 C11 115.4(3) . .
C15 C16 C25 111.7(3) . .
C11 C16 C25 130.8(3) . .
C32 C31 C36 117.1(2) . .
C32 C31 C6 128.0(3) . .
C36 C31 C6 113.8(3) . .
C33 C32 C31 130.4(2) . .
C33 C32 C37 108.3(2) . .
C31 C32 C37 121.3(2) . .
C32 C33 C34 110.9(2) . .
C32 C33 H33 124.5 . .
C34 C33 H33 124.5 . .
C35 C34 C41 120.1(4) . .
C35 C34 C33 120.0(3) . .
C41 C34 C33 119.9(3) . .
C34 C35 C36 127.9(4) . .
C34 C35 H35 116.1 . .
C36 C35 H35 116.1 . .
C35 C36 C31 113.6(3) . .
C35 C36 C45 115.6(3) . .
C31 C36 C45 129.2(3) . .
C12 C17 C20 113.7(4) . .
C12 C17 C18 112.6(3) . .
C20 C17 C18 112.7(4) . .
C12 C17 C19 112.1(4) . .
C20 C17 C19 104.6(5) . .
C18 C17 C19 100.0(4) . .
C17 C18 H18A 109.5 . .
C17 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C17 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C17 C19 H19A 109.5 . .
C17 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C17 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C17 C20 H20A 109.5 . .
C17 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C17 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C23 C21 C14 115.8(4) . .
C23 C21 C22 105.3(5) . .
C14 C21 C22 110.6(4) . .
C23 C21 C24 108.1(4) . .
C14 C21 C24 111.5(4) . .
C22 C21 C24 104.9(4) . .
C21 C22 H22A 109.5 . .
C21 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C21 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C21 C23 H23A 109.5 . .
C21 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C21 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C21 C24 H24A 109.5 . .
C21 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C21 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C27 C25 C26 103.0(4) . .
C27 C25 C16 116.4(4) . .
C26 C25 C16 114.0(3) . .
C27 C25 C28 111.6(4) . .
C26 C25 C28 104.5(4) . .
C16 C25 C28 106.8(4) . .
C25 C26 H26A 109.5 . .
C25 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C25 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C25 C27 H27A 109.5 . .
C25 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C25 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
C25 C28 C77 112.0(4) . 6_565
C25 C28 H28A 109.5 . .
C77 C28 H28A 128.6 6_565 .
C25 C28 H28B 109.5 . .
C77 C28 H28B 83.7 6_565 .
H28A C28 H28B 109.5 . .
C25 C28 H28C 109.5 . .
C77 C28 H28C 27.2 6_565 .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C39 C37 C38 104.9(3) . .
C39 C37 C40 108.0(4) . .
C38 C37 C40 106.0(4) . .
C39 C37 C32 115.8(3) . .
C38 C37 C32 114.0(3) . .
C40 C37 C32 107.5(3) . .
C37 C38 H38A 109.5 . .
C37 C38 H38B 109.5 . .
H38A C38 H38B 109.5 . .
C37 C38 H38C 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
C37 C39 H39A 109.5 . .
C37 C39 H39B 109.5 . .
H39A C39 H39B 109.5 . .
C37 C39 H39C 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
C37 C40 H40A 109.5 . .
C37 C40 H40B 109.5 . .
H40A C40 H40B 109.5 . .
C37 C40 H40C 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
C34 C41 C43 111.7(3) . .
C34 C41 C42 110.9(4) . .
C43 C41 C42 104.7(5) . .
C34 C41 C44 110.3(4) . .
C43 C41 C44 110.2(4) . .
C42 C41 C44 108.9(4) . .
C41 C42 H42A 109.5 . .
C41 C42 H42B 109.5 . .
H42A C42 H42B 109.5 . .
C41 C42 H42C 109.5 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
C41 C43 H43A 109.5 . .
C41 C43 H43B 109.5 . .
H43A C43 H43B 109.5 . .
C41 C43 H43C 109.5 . .
H43A C43 H43C 109.5 . .
H43B C43 H43C 109.5 . .
C41 C44 H44A 109.5 . .
C41 C44 H44B 109.5 . .
H44A C44 H44B 109.5 . .
C41 C44 H44C 109.5 . .
H44A C44 H44C 109.5 . .
H44B C44 H44C 109.5 . .
C47 C45 C48 109.0(5) . .
C47 C45 C36 118.2(4) . .
C48 C45 C36 114.1(4) . .
C47 C45 C46 103.9(5) . .
C48 C45 C46 105.1(4) . .
C36 C45 C46 105.1(4) . .
C45 C46 H46A 109.5 . .
C45 C46 H46B 109.5 . .
H46A C46 H46B 109.5 . .
C45 C46 H46C 109.5 . .
H46A C46 H46C 109.5 . .
H46B C46 H46C 109.5 . .
C45 C47 H47A 109.5 . .
C45 C47 H47B 109.5 . .
H47A C47 H47B 109.5 . .
C45 C47 H47C 109.5 . .
H47A C47 H47C 109.5 . .
H47B C47 H47C 109.5 . .
C45 C48 H48A 109.5 . .
C45 C48 H48B 109.5 . .
H48A C48 H48B 109.5 . .
C45 C48 H48C 109.5 . .
H48A C48 H48C 109.5 . .
H48B C48 H48C 109.5 . .
C1A O1A W1A 165.2(5) . .
C2A C1A O1A 133.8(4) . .
C2A C1A C6A 112.9(3) . .
O1A C1A C6A 113.1(3) . .
C3A C2A C1A 138.0(3) . .
C3A C2A C11A 103.9(3) . .
C1A C2A C11A 118.1(3) . .
C2A C3A C4A 116.1(4) . .
C2A C3A H3A 121.9 . .
C4A C3A H3A 121.9 . .
C5A C4A C3A 117.2(4) . .
C5A C4A H4A 121.4 . .
C3A C4A H4A 121.4 . .
C6A C5A C4A 118.6(4) . .
C6A C5A H5A 120.7 . .
C4A C5A H5A 120.7 . .
C5A C6A C1A 117.2(3) . .
C5A C6A C31A 115.2(3) . .
C1A C6A C31A 126.8(3) . .
C12A C11A C16A 116.4(3) . .
C12A C11A C2A 122.8(3) . .
C16A C11A C2A 120.4(3) . .
C13A C12A C11A 126.9(3) . .
C13A C12A C17A 111.5(3) . .
C11A C12A C17A 121.6(3) . .
C12A C13A C14A 117.5(4) . .
C12A C13A H13A 121.3 . .
C14A C13A H13A 121.3 . .
C15A C14A C13A 115.6(4) . .
C15A C14A C21A 118.4(3) . .
C13A C14A C21A 125.7(3) . .
C14A C15A C16A 125.6(4) . .
C14A C15A H15A 117.2 . .
C16A C15A H15A 117.2 . .
C15A C16A C11A 115.6(3) . .
C15A C16A C25A 114.2(3) . .
C11A C16A C25A 128.1(4) . .
C32A C31A C36A 120.0(3) . .
C32A C31A C6A 126.4(3) . .
C36A C31A C6A 112.9(3) . .
C33A C32A C31A 127.2(3) . .
C33A C32A C37A 104.6(3) . .
C31A C32A C37A 128.1(3) . .
C32A C33A C34A 113.6(3) . .
C32A C33A H33A 123.2 . .
C34A C33A H33A 123.2 . .
C35A C34A C41A 125.0(4) . .
C35A C34A C33A 117.4(4) . .
C41A C34A C33A 116.4(3) . .
C34A C35A C36A 128.8(4) . .
C34A C35A H35A 115.6 . .
C36A C35A H35A 115.6 . .
C31A C36A C35A 112.0(3) . .
C31A C36A C45A 132.0(3) . .
C35A C36A C45A 116.0(3) . .
C19A C17A C12A 114.6(3) . .
C19A C17A C18A 106.2(4) . .
C12A C17A C18A 112.6(3) . .
C19A C17A C20A 104.8(4) . .
C12A C17A C20A 112.7(4) . .
C18A C17A C20A 105.0(4) . .
C17A C18A H18D 109.5 . .
C17A C18A H18E 109.5 . .
H18D C18A H18E 109.5 . .
C17A C18A H18F 109.5 . .
H18D C18A H18F 109.5 . .
H18E C18A H18F 109.5 . .
C17A C19A H19D 109.5 . .
C17A C19A H19E 109.5 . .
H19D C19A H19E 109.5 . .
C17A C19A H19F 109.5 . .
H19D C19A H19F 109.5 . .
H19E C19A H19F 109.5 . .
C17A C20A H20D 109.5 . .
C17A C20A H20E 109.5 . .
H20D C20A H20E 109.5 . .
C17A C20A H20F 109.5 . .
H20D C20A H20F 109.5 . .
H20E C20A H20F 109.5 . .
C23A C21A C14A 113.0(3) . .
C23A C21A C24A 108.5(5) . .
C14A C21A C24A 113.8(4) . .
C23A C21A C22A 103.0(5) . .
C14A C21A C22A 111.9(4) . .
C24A C21A C22A 105.9(3) . .
C21A C22A H22D 109.5 . .
C21A C22A H22E 109.5 . .
H22D C22A H22E 109.5 . .
C21A C22A H22F 109.5 . .
H22D C22A H22F 109.5 . .
H22E C22A H22F 109.5 . .
C21A C23A H23D 109.5 . .
C21A C23A H23E 109.5 . .
H23D C23A H23E 109.5 . .
C21A C23A H23F 109.5 . .
H23D C23A H23F 109.5 . .
H23E C23A H23F 109.5 . .
C21A C24A H24D 109.5 . .
C21A C24A H24E 109.5 . .
H24D C24A H24E 109.5 . .
C21A C24A H24F 109.5 . .
H24D C24A H24F 109.5 . .
H24E C24A H24F 109.5 . .
C27A C25A C26A 106.8(5) . .
C27A C25A C28A 109.9(5) . .
C26A C25A C28A 105.3(4) . .
C27A C25A C16A 112.2(4) . .
C26A C25A C16A 112.1(4) . .
C28A C25A C16A 110.3(4) . .
C25A C26A H26D 109.5 . .
C25A C26A H26E 109.5 . .
H26D C26A H26E 109.5 . .
C25A C26A H26F 109.5 . .
H26D C26A H26F 109.5 . .
H26E C26A H26F 109.5 . .
C25A C27A H27D 109.5 . .
C25A C27A H27E 109.5 . .
H27D C27A H27E 109.5 . .
C25A C27A H27F 109.5 . .
H27D C27A H27F 109.5 . .
H27E C27A H27F 109.5 . .
C25A C28A H28D 109.5 . .
C25A C28A H28E 109.5 . .
H28D C28A H28E 109.5 . .
C25A C28A H28F 109.5 . .
H28D C28A H28F 109.5 . .
H28E C28A H28F 109.5 . .
C39A C37A C40A 108.3(4) . .
C39A C37A C38A 101.6(4) . .
C40A C37A C38A 106.5(5) . .
C39A C37A C32A 110.6(4) . .
C40A C37A C32A 115.4(4) . .
C38A C37A C32A 113.4(3) . .
C37A C38A H38D 109.5 . .
C37A C38A H38E 109.5 . .
H38D C38A H38E 109.5 . .
C37A C38A H38F 109.5 . .
H38D C38A H38F 109.5 . .
H38E C38A H38F 109.5 . .
C37A C39A H39D 109.5 . .
C37A C39A H39E 109.5 . .
H39D C39A H39E 109.5 . .
C37A C39A H39F 109.5 . .
H39D C39A H39F 109.5 . .
H39E C39A H39F 109.5 . .
C37A C40A H40D 109.5 . .
C37A C40A H40E 109.5 . .
H40D C40A H40E 109.5 . .
C37A C40A H40F 109.5 . .
H40D C40A H40F 109.5 . .
H40E C40A H40F 109.5 . .
C43A C41A C34A 114.3(4) . .
C43A C41A C42A 105.2(5) . .
C34A C41A C42A 110.6(4) . .
C43A C41A C44A 106.6(5) . .
C34A C41A C44A 112.0(4) . .
C42A C41A C44A 107.7(5) . .
C41A C42A H42D 109.5 . .
C41A C42A H42E 109.5 . .
H42D C42A H42E 109.5 . .
C41A C42A H42F 109.5 . .
H42D C42A H42F 109.5 . .
H42E C42A H42F 109.5 . .
C41A C43A H43D 109.5 . .
C41A C43A H43E 109.5 . .
H43D C43A H43E 109.5 . .
C41A C43A H43F 109.5 . .
H43D C43A H43F 109.5 . .
H43E C43A H43F 109.5 . .
C41A C44A H44D 109.5 . .
C41A C44A H44E 109.5 . .
H44D C44A H44E 109.5 . .
C41A C44A H44F 109.5 . .
H44D C44A H44F 109.5 . .
H44E C44A H44F 109.5 . .
C47A C45A C48A 108.2(5) . .
C47A C45A C36A 111.3(4) . .
C48A C45A C36A 116.2(4) . .
C47A C45A C46A 105.4(4) . .
C48A C45A C46A 104.6(4) . .
C36A C45A C46A 110.4(4) . .
C45A C46A H46D 109.5 . .
C45A C46A H46E 109.5 . .
H46D C46A H46E 109.5 . .
C45A C46A H46F 109.5 . .
H46D C46A H46F 109.5 . .
H46E C46A H46F 109.5 . .
C45A C47A H47D 109.5 . .
C45A C47A H47E 109.5 . .
H47D C47A H47E 109.5 . .
C45A C47A H47F 109.5 . .
H47D C47A H47F 109.5 . .
H47E C47A H47F 109.5 . .
C45A C48A H48D 109.5 . .
C45A C48A H48E 109.5 . .
H48D C48A H48E 109.5 . .
C45A C48A H48F 109.5 . .
H48D C48A H48F 109.5 . .
H48E C48A H48F 109.5 . .
C51 O2 W1 169.2(5) . .
C52 C51 O2 131.8(3) . .
C52 C51 C56 114.1(3) . .
O2 C51 C56 114.1(3) . .
C53 C52 C51 136.8(4) . .
C53 C52 C61 106.1(3) . .
C51 C52 C61 117.1(3) . .
C52 C53 C54 115.9(4) . .
C52 C53 H53 122.1 . .
C54 C53 H53 122.1 . .
C55 C54 C53 118.5(4) . .
C55 C54 H54 120.7 . .
C53 C54 H54 120.7 . .
C56 C55 C54 117.3(3) . .
C56 C55 H55 121.3 . .
C54 C55 H55 121.3 . .
C55 C56 C51 117.4(3) . .
C55 C56 C81 114.1(3) . .
C51 C56 C81 128.5(3) . .
C62 C61 C66 117.6(3) . .
C62 C61 C52 122.4(2) . .
C66 C61 C52 119.9(3) . .
C63 C62 C61 124.8(3) . .
C63 C62 C67 106.7(3) . .
C61 C62 C67 127.4(3) . .
C62 C63 C64 119.3(3) . .
C62 C63 H63 120.3 . .
C64 C63 H63 120.3 . .
C65 C64 C63 117.5(3) . .
C65 C64 C71 121.0(3) . .
C63 C64 C71 121.5(3) . .
C64 C65 C66 123.9(4) . .
C64 C65 H65 118.1 . .
C66 C65 H65 118.1 . .
C65 C66 C61 116.8(3) . .
C65 C66 C75 116.1(3) . .
C61 C66 C75 127.0(3) . .
C82 C81 C86 119.6(3) . .
C82 C81 C56 128.3(3) . .
C86 C81 C56 110.3(3) . .
C83 C82 C81 128.4(3) . .
C83 C82 C87 107.4(3) . .
C81 C82 C87 124.1(2) . .
C82 C83 C84 112.3(3) . .
C82 C83 H83 123.8 . .
C84 C83 H83 123.8 . .
C85 C84 C91 125.8(4) . .
C85 C84 C83 119.1(4) . .
C91 C84 C83 115.0(3) . .
C84 C85 C86 127.8(4) . .
C84 C85 H85 116.1 . .
C86 C85 H85 116.1 . .
C85 C86 C81 112.7(3) . .
C85 C86 C95 119.9(3) . .
C81 C86 C95 126.7(3) . .
C69 C67 C68 104.2(4) . .
C69 C67 C62 111.9(3) . .
C68 C67 C62 114.0(4) . .
C69 C67 C70 107.8(4) . .
C68 C67 C70 105.3(5) . .
C62 C67 C70 112.9(3) . .
C67 C68 H68A 109.5 . .
C67 C68 H68B 109.5 . .
H68A C68 H68B 109.5 . .
C67 C68 H68C 109.5 . .
H68A C68 H68C 109.5 . .
H68B C68 H68C 109.5 . .
C67 C69 C69 139.2(4) . 2_655
C67 C69 H69A 109.5 . .
C69 C69 H69A 90.9 2_655 .
C67 C69 H69B 109.5 . .
C69 C69 H69B 29.9 2_655 .
H69A C69 H69B 109.5 . .
C67 C69 H69C 109.5 . .
C69 C69 H69C 95.4 2_655 .
H69A C69 H69C 109.5 . .
H69B C69 H69C 109.5 . .
C67 C70 H70A 109.5 . .
C67 C70 H70B 109.5 . .
H70A C70 H70B 109.5 . .
C67 C70 H70C 109.5 . .
H70A C70 H70C 109.5 . .
H70B C70 H70C 109.5 . .
C73 C71 C64 112.9(3) . .
C73 C71 C72 104.4(4) . .
C64 C71 C72 111.9(4) . .
C73 C71 C74 106.7(5) . .
C64 C71 C74 112.8(4) . .
C72 C71 C74 107.5(3) . .
C71 C72 H72A 109.5 . .
C71 C72 H72B 109.5 . .
H72A C72 H72B 109.5 . .
C71 C72 H72C 109.5 . .
H72A C72 H72C 109.5 . .
H72B C72 H72C 109.5 . .
C71 C73 H73A 109.5 . .
C71 C73 H73B 109.5 . .
H73A C73 H73B 109.5 . .
C71 C73 H73C 109.5 . .
H73A C73 H73C 109.5 . .
H73B C73 H73C 109.5 . .
C71 C74 H74A 109.5 . .
C71 C74 H74B 109.5 . .
H74A C74 H74B 109.5 . .
C71 C74 H74C 109.5 . .
H74A C74 H74C 109.5 . .
H74B C74 H74C 109.5 . .
C77 C75 C76 105.6(4) . .
C77 C75 C66 112.3(4) . .
C76 C75 C66 116.3(4) . .
C77 C75 C78 110.0(4) . .
C76 C75 C78 103.5(4) . .
C66 C75 C78 108.6(3) . .
C75 C76 H76A 109.5 . .
C75 C76 H76B 109.5 . .
H76A C76 H76B 109.5 . .
C75 C76 H76C 109.5 . .
H76A C76 H76C 109.5 . .
H76B C76 H76C 109.5 . .
C75 C77 C28 156.3(4) . 6_566
C75 C77 H77A 109.5 . .
C28 C77 H77A 93.4 6_566 .
C75 C77 H77B 109.5 . .
C28 C77 H77B 66.5 6_566 .
H77A C77 H77B 109.5 . .
C75 C77 H77C 109.5 . .
C28 C77 H77C 54.8 6_566 .
H77A C77 H77C 109.5 . .
H77B C77 H77C 109.5 . .
C75 C78 H78A 109.5 . .
C75 C78 H78B 109.5 . .
H78A C78 H78B 109.5 . .
C75 C78 H78C 109.5 . .
H78A C78 H78C 109.5 . .
H78B C78 H78C 109.5 . .
C89 C87 C88 104.5(4) . .
C89 C87 C82 115.3(3) . .
C88 C87 C82 110.7(3) . .
C89 C87 C90 106.7(4) . .
C88 C87 C90 105.6(4) . .
C82 C87 C90 113.2(3) . .
C87 C88 H88A 109.5 . .
C87 C88 H88B 109.5 . .
H88A C88 H88B 109.5 . .
C87 C88 H88C 109.5 . .
H88A C88 H88C 109.5 . .
H88B C88 H88C 109.5 . .
C87 C89 H89A 109.5 . .
C87 C89 H89B 109.5 . .
H89A C89 H89B 109.5 . .
C87 C89 H89C 109.5 . .
H89A C89 H89C 109.5 . .
H89B C89 H89C 109.5 . .
C87 C90 H90A 109.5 . .
C87 C90 H90B 109.5 . .
H90A C90 H90B 109.5 . .
C87 C90 H90C 109.5 . .
H90A C90 H90C 109.5 . .
H90B C90 H90C 109.5 . .
C93 C91 C84 115.9(4) . .
C93 C91 C92 104.8(5) . .
C84 C91 C92 109.2(4) . .
C93 C91 C94 107.2(5) . .
C84 C91 C94 112.3(4) . .
C92 C91 C94 106.9(5) . .
C91 C92 H92A 109.5 . .
C91 C92 H92B 109.5 . .
H92A C92 H92B 109.5 . .
C91 C92 H92C 109.5 . .
H92A C92 H92C 109.5 . .
H92B C92 H92C 109.5 . .
C91 C93 H93A 109.5 . .
C91 C93 H93B 109.5 . .
H93A C93 H93B 109.5 . .
C91 C93 H93C 109.5 . .
H93A C93 H93C 109.5 . .
H93B C93 H93C 109.5 . .
C91 C94 H94A 109.5 . .
C91 C94 H94B 109.5 . .
H94A C94 H94B 109.5 . .
C91 C94 H94C 109.5 . .
H94A C94 H94C 109.5 . .
H94B C94 H94C 109.5 . .
C97 C95 C98 111.6(4) . .
C97 C95 C96 101.9(4) . .
C98 C95 C96 106.5(4) . .
C97 C95 C86 108.0(4) . .
C98 C95 C86 114.4(4) . .
C96 C95 C86 113.8(3) . .
C95 C96 H96A 109.5 . .
C95 C96 H96B 109.5 . .
H96A C96 H96B 109.5 . .
C95 C96 H96C 109.5 . .
H96A C96 H96C 109.5 . .
H96B C96 H96C 109.5 . .
C95 C97 H97A 109.5 . .
C95 C97 H97B 109.5 . .
H97A C97 H97B 109.5 . .
C95 C97 H97C 109.5 . .
H97A C97 H97C 109.5 . .
H97B C97 H97C 109.5 . .
C95 C98 H98A 109.5 . .
C95 C98 H98B 109.5 . .
H98A C98 H98B 109.5 . .
C95 C98 H98C 109.5 . .
H98A C98 H98C 109.5 . .
H98B C98 H98C 109.5 . .
C51A O2A W1A 174.7(5) . .
C52A C51A O2A 135.1(4) . .
C52A C51A C56A 109.1(3) . .
O2A C51A C56A 115.4(3) . .
C53A C52A C51A 147.9(4) . .
C53A C52A C61A 100.6(3) . .
C51A C52A C61A 111.2(3) . .
C52A C53A C54A 109.4(4) . .
C52A C53A H53A 125.3 . .
C54A C53A H53A 125.3 . .
C55A C54A C53A 117.8(4) . .
C55A C54A H54A 121.1 . .
C53A C54A H54A 121.1 . .
C56A C55A C54A 119.7(4) . .
C56A C55A H55A 120.2 . .
C54A C55A H55A 120.2 . .
C55A C56A C51A 115.9(3) . .
C55A C56A C81A 114.0(3) . .
C51A C56A C81A 128.3(3) . .
C62A C61A C66A 113.3(2) . .
C62A C61A C52A 128.8(2) . .
C66A C61A C52A 115.4(2) . .
C63A C62A C61A 131.6(3) . .
C63A C62A C67A 105.9(3) . .
C61A C62A C67A 122.4(2) . .
C62A C63A C64A 115.2(3) . .
C62A C63A H63A 122.4 . .
C64A C63A H63A 122.4 . .
C65A C64A C63A 117.2(3) . .
C65A C64A C71A 125.6(4) . .
C63A C64A C71A 117.1(3) . .
C64A C65A C66A 126.4(4) . .
C64A C65A H65A 116.8 . .
C66A C65A H65A 116.8 . .
C65A C66A C61A 116.2(3) . .
C65A C66A C75A 114.9(3) . .
C61A C66A C75A 126.7(3) . .
C82A C81A C86A 118.1(3) . .
C82A C81A C56A 128.2(3) . .
C86A C81A C56A 113.5(3) . .
C83A C82A C81A 129.8(3) . .
C83A C82A C87A 105.5(3) . .
C81A C82A C87A 124.3(3) . .
C82A C83A C84A 111.7(3) . .
C82A C83A H83A 124.1 . .
C84A C83A H83A 124.1 . .
C85A C84A C91A 119.4(4) . .
C85A C84A C83A 118.0(4) . .
C91A C84A C83A 121.7(3) . .
C84A C85A C86A 128.8(4) . .
C84A C85A H85A 115.6 . .
C86A C85A H85A 115.6 . .
C81A C86A C85A 112.5(3) . .
C81A C86A C95A 127.3(3) . .
C85A C86A C95A 118.2(3) . .
C69A C67A C68A 110.1(4) . .
C69A C67A C62A 109.6(4) . .
C68A C67A C62A 108.4(3) . .
C69A C67A C70A 107.3(5) . .
C68A C67A C70A 107.3(4) . .
C62A C67A C70A 114.1(4) . .
C67A C68A H68D 109.5 . .
C67A C68A H68E 109.5 . .
H68D C68A H68E 109.5 . .
C67A C68A H68F 109.5 . .
H68D C68A H68F 109.5 . .
H68E C68A H68F 109.5 . .
C67A C69A H69D 109.5 . .
C67A C69A H69E 109.5 . .
H69D C69A H69E 109.5 . .
C67A C69A H69F 109.5 . .
H69D C69A H69F 109.5 . .
H69E C69A H69F 109.5 . .
C67A C70A H70D 109.5 . .
C67A C70A H70E 109.5 . .
H70D C70A H70E 109.5 . .
C67A C70A H70F 109.5 . .
H70D C70A H70F 109.5 . .
H70E C70A H70F 109.5 . .
C73A C71A C64A 112.7(4) . .
C73A C71A C74A 109.6(5) . .
C64A C71A C74A 113.1(4) . .
C73A C71A C72A 104.5(5) . .
C64A C71A C72A 109.1(4) . .
C74A C71A C72A 107.3(4) . .
C71A C72A H72D 109.5 . .
C71A C72A H72E 109.5 . .
H72D C72A H72E 109.5 . .
C71A C72A H72F 109.5 . .
H72D C72A H72F 109.5 . .
H72E C72A H72F 109.5 . .
C71A C73A H73D 109.5 . .
C71A C73A H73E 109.5 . .
H73D C73A H73E 109.5 . .
C71A C73A H73F 109.5 . .
H73D C73A H73F 109.5 . .
H73E C73A H73F 109.5 . .
C71A C74A H74D 109.5 . .
C71A C74A H74E 109.5 . .
H74D C74A H74E 109.5 . .
C71A C74A H74F 109.5 . .
H74D C74A H74F 109.5 . .
H74E C74A H74F 109.5 . .
C77A C75A C76A 103.7(5) . .
C77A C75A C66A 110.9(4) . .
C76A C75A C66A 115.1(4) . .
C77A C75A C78A 107.0(4) . .
C76A C75A C78A 107.5(5) . .
C66A C75A C78A 112.0(4) . .
C75A C76A H76D 109.5 . .
C75A C76A H76E 109.5 . .
H76D C76A H76E 109.5 . .
C75A C76A H76F 109.5 . .
H76D C76A H76F 109.5 . .
H76E C76A H76F 109.5 . .
C75A C77A H77D 109.5 . .
C75A C77A H77E 109.5 . .
H77D C77A H77E 109.5 . .
C75A C77A H77F 109.5 . .
H77D C77A H77F 109.5 . .
H77E C77A H77F 109.5 . .
C75A C78A H78D 109.5 . .
C75A C78A H78E 109.5 . .
H78D C78A H78E 109.5 . .
C75A C78A H78F 109.5 . .
H78D C78A H78F 109.5 . .
H78E C78A H78F 109.5 . .
C89A C87A C88A 107.0(5) . .
C89A C87A C82A 112.9(4) . .
C88A C87A C82A 113.6(4) . .
C89A C87A C90A 107.7(4) . .
C88A C87A C90A 105.3(5) . .
C82A C87A C90A 109.9(4) . .
C87A C88A H88D 109.5 . .
C87A C88A H88E 109.5 . .
H88D C88A H88E 109.5 . .
C87A C88A H88F 109.5 . .
H88D C88A H88F 109.5 . .
H88E C88A H88F 109.5 . .
C87A C89A H89D 109.5 . .
C87A C89A H89E 109.5 . .
H89D C89A H89E 109.5 . .
C87A C89A H89F 109.5 . .
H89D C89A H89F 109.5 . .
H89E C89A H89F 109.5 . .
C87A C90A H90D 109.5 . .
C87A C90A H90E 109.5 . .
H90D C90A H90E 109.5 . .
C87A C90A H90F 109.5 . .
H90D C90A H90F 109.5 . .
H90E C90A H90F 109.5 . .
C93A C91A C84A 112.7(4) . .
C93A C91A C92A 105.9(5) . .
C84A C91A C92A 115.7(4) . .
C93A C91A C94A 107.2(5) . .
C84A C91A C94A 109.1(4) . .
C92A C91A C94A 105.9(4) . .
C91A C92A H92D 109.5 . .
C91A C92A H92E 109.5 . .
H92D C92A H92E 109.5 . .
C91A C92A H92F 109.5 . .
H92D C92A H92F 109.5 . .
H92E C92A H92F 109.5 . .
C91A C93A H93D 109.5 . .
C91A C93A H93E 109.5 . .
H93D C93A H93E 109.5 . .
C91A C93A H93F 109.5 . .
H93D C93A H93F 109.5 . .
H93E C93A H93F 109.5 . .
C91A C94A H94D 109.5 . .
C91A C94A H94E 109.5 . .
H94D C94A H94E 109.5 . .
C91A C94A H94F 109.5 . .
H94D C94A H94F 109.5 . .
H94E C94A H94F 109.5 . .
C97A C95A C96A 107.4(4) . .
C97A C95A C98A 108.8(4) . .
C96A C95A C98A 106.6(5) . .
C97A C95A C86A 109.9(4) . .
C96A C95A C86A 112.7(4) . .
C98A C95A C86A 111.3(3) . .
C95A C96A H96D 109.5 . .
C95A C96A H96E 109.5 . .
H96D C96A H96E 109.5 . .
C95A C96A H96F 109.5 . .
H96D C96A H96F 109.5 . .
H96E C96A H96F 109.5 . .
C95A C97A H97D 109.5 . .
C95A C97A H97E 109.5 . .
H97D C97A H97E 109.5 . .
C95A C97A H97F 109.5 . .
H97D C97A H97F 109.5 . .
H97E C97A H97F 109.5 . .
C95A C98A H98D 109.5 . .
C95A C98A H98E 109.5 . .
H98D C98A H98E 109.5 . .
C95A C98A H98F 109.5 . .
H98D C98A H98F 109.5 . .
H98E C98A H98F 109.5 . .
O12 W2 O11 176.3(4) . .
O12 W2 Cl7 87.3(3) . .
O11 W2 Cl7 96.2(3) . .
O12 W2 Cl8 87.0(3) . .
O11 W2 Cl8 91.8(2) . .
Cl7 W2 Cl8 91.19(11) . .
O12 W2 Cl6 91.0(3) . .
O11 W2 Cl6 89.6(2) . .
Cl7 W2 Cl6 98.37(11) . .
Cl8 W2 Cl6 170.13(11) . .
O12 W2 Cl5 97.5(3) . .
O11 W2 Cl5 79.0(3) . .
Cl7 W2 Cl5 175.20(10) . .
Cl8 W2 Cl5 88.84(11) . .
Cl6 W2 Cl5 81.84(11) . .
C101 O11 W2 165.9(7) . .
C102 C101 O11 130.1(4) . .
C102 C101 C106 116.5(3) . .
O11 C101 C106 112.8(4) . .
C103 C102 C101 132.7(4) . .
C103 C102 C111 110.6(3) . .
C101 C102 C111 116.7(3) . .
C102 C103 C104 117.7(4) . .
C102 C103 H103 121.1 . .
C104 C103 H103 121.1 . .
C105 C104 C103 118.5(4) . .
C105 C104 H104 120.8 . .
C103 C104 H104 120.8 . .
C106 C105 C104 116.9(4) . .
C106 C105 H105 121.5 . .
C104 C105 H105 121.5 . .
C105 C106 C101 116.8(3) . .
C105 C106 C131 114.8(4) . .
C101 C106 C131 127.3(3) . .
C112 C111 C116 114.9(3) . .
C112 C111 C102 125.5(3) . .
C116 C111 C102 119.0(3) . .
C113 C112 C111 127.0(3) . .
C113 C112 C117 109.1(3) . .
C111 C112 C117 123.1(3) . .
C112 C113 C114 118.5(4) . .
C112 C113 H113 120.7 . .
C114 C113 H113 120.7 . .
C115 C114 C113 116.4(4) . .
C115 C114 C121 119.5(3) . .
C113 C114 C121 123.8(3) . .
C114 C115 C116 122.7(3) . .
C114 C115 H115 118.6 . .
C116 C115 H115 118.6 . .
C115 C116 C111 116.9(3) . .
C115 C116 C125 112.0(3) . .
C111 C116 C125 124.9(4) . .
C132 C131 C136 121.3(3) . .
C132 C131 C106 123.8(4) . .
C136 C131 C106 114.7(3) . .
C133 C132 C131 126.5(3) . .
C133 C132 C137 105.7(3) . .
C131 C132 C137 127.6(3) . .
C132 C133 C134 112.9(3) . .
C132 C133 H133 123.6 . .
C134 C133 H133 123.6 . .
C135 C134 C141 121.6(4) . .
C135 C134 C133 119.2(4) . .
C141 C134 C133 118.9(3) . .
C134 C135 C136 127.8(4) . .
C134 C135 H135 116.1 . .
C136 C135 H135 116.1 . .
C135 C136 C131 111.5(3) . .
C135 C136 C145 114.2(3) . .
C131 C136 C145 134.2(3) . .
C119 C117 C112 113.3(4) . .
C119 C117 C118 105.0(5) . .
C112 C117 C118 114.8(4) . .
C119 C117 C120 108.0(5) . .
C112 C117 C120 108.5(4) . .
C118 C117 C120 106.8(5) . .
C117 C118 H11A 109.5 . .
C117 C118 H11B 109.5 . .
H11A C118 H11B 109.5 . .
C117 C118 H11C 109.5 . .
H11A C118 H11C 109.5 . .
H11B C118 H11C 109.5 . .
C117 C119 H11D 109.5 . .
C117 C119 H11E 109.5 . .
H11D C119 H11E 109.5 . .
C117 C119 H11F 109.5 . .
H11D C119 H11F 109.5 . .
H11E C119 H11F 109.5 . .
C117 C120 H12D 109.5 . .
C117 C120 H12E 109.5 . .
H12D C120 H12E 109.5 . .
C117 C120 H12F 109.5 . .
H12D C120 H12F 109.5 . .
H12E C120 H12F 109.5 . .
C123 C121 C114 115.7(4) . .
C123 C121 C122 105.4(5) . .
C114 C121 C122 111.3(4) . .
C123 C121 C124 107.1(5) . .
C114 C121 C124 111.1(4) . .
C122 C121 C124 105.6(5) . .
C121 C122 H12G 109.5 . .
C121 C122 H12H 109.5 . .
H12G C122 H12H 109.5 . .
C121 C122 H12I 109.5 . .
H12G C122 H12I 109.5 . .
H12H C122 H12I 109.5 . .
C121 C123 H12J 109.5 . .
C121 C123 H12K 109.5 . .
H12J C123 H12K 109.5 . .
C121 C123 H12L 109.5 . .
H12J C123 H12L 109.5 . .
H12K C123 H12L 109.5 . .
C121 C124 H12M 109.5 . .
C121 C124 H12N 109.5 . .
H12M C124 H12N 109.5 . .
C121 C124 H12O 109.5 . .
H12M C124 H12O 109.5 . .
H12N C124 H12O 109.5 . .
C127 C125 C126 107.3(5) . .
C127 C125 C128 108.6(4) . .
C126 C125 C128 108.4(4) . .
C127 C125 C116 111.6(4) . .
C126 C125 C116 113.4(4) . .
C128 C125 C116 107.4(4) . .
C125 C126 H12P 109.5 . .
C125 C126 H12Q 109.5 . .
H12P C126 H12Q 109.5 . .
C125 C126 H12R 109.5 . .
H12P C126 H12R 109.5 . .
H12Q C126 H12R 109.5 . .
C125 C127 H12S 109.5 . .
C125 C127 H12T 109.5 . .
H12S C127 H12T 109.5 . .
C125 C127 H12U 109.5 . .
H12S C127 H12U 109.5 . .
H12T C127 H12U 109.5 . .
C125 C128 H12V 109.5 . .
C125 C128 H12W 109.5 . .
H12V C128 H12W 109.5 . .
C125 C128 H12X 109.5 . .
H12V C128 H12X 109.5 . .
H12W C128 H12X 109.5 . .
C139 C137 C138 102.5(5) . .
C139 C137 C132 112.6(4) . .
C138 C137 C132 116.4(4) . .
C139 C137 C140 106.3(4) . .
C138 C137 C140 106.4(5) . .
C132 C137 C140 111.6(4) . .
C137 C138 H13C 109.5 . .
C137 C138 H13D 109.5 . .
H13C C138 H13D 109.5 . .
C137 C138 H13E 109.5 . .
H13C C138 H13E 109.5 . .
H13D C138 H13E 109.5 . .
C137 C139 H13F 109.5 . .
C137 C139 H13G 109.5 . .
H13F C139 H13G 109.5 . .
C137 C139 H13H 109.5 . .
H13F C139 H13H 109.5 . .
H13G C139 H13H 109.5 . .
C137 C140 H14A 109.5 . .
C137 C140 H14B 109.5 . .
H14A C140 H14B 109.5 . .
C137 C140 H14C 109.5 . .
H14A C140 H14C 109.5 . .
H14B C140 H14C 109.5 . .
C143 C141 C134 111.5(4) . .
C143 C141 C144 110.2(5) . .
C134 C141 C144 113.0(4) . .
C143 C141 C142 103.7(5) . .
C134 C141 C142 111.1(4) . .
C144 C141 C142 106.8(4) . .
C141 C142 H14D 109.5 . .
C141 C142 H14E 109.5 . .
H14D C142 H14E 109.5 . .
C141 C142 H14F 109.5 . .
H14D C142 H14F 109.5 . .
H14E C142 H14F 109.5 . .
C141 C143 H14G 109.5 . .
C141 C143 H14H 109.5 . .
H14G C143 H14H 109.5 . .
C141 C143 H14I 109.5 . .
H14G C143 H14I 109.5 . .
H14H C143 H14I 109.5 . .
C141 C144 H14J 109.5 . .
C141 C144 H14K 109.5 . .
H14J C144 H14K 109.5 . .
C141 C144 H14L 109.5 . .
H14J C144 H14L 109.5 . .
H14K C144 H14L 109.5 . .
C147 C145 C146 102.5(5) . .
C147 C145 C148 106.9(4) . .
C146 C145 C148 107.3(5) . .
C147 C145 C136 112.9(4) . .
C146 C145 C136 115.9(4) . .
C148 C145 C136 110.6(3) . .
C145 C146 H14M 109.5 . .
C145 C146 H14N 109.5 . .
H14M C146 H14N 109.5 . .
C145 C146 H14O 109.5 . .
H14M C146 H14O 109.5 . .
H14N C146 H14O 109.5 . .
C145 C147 H14P 109.5 . .
C145 C147 H14Q 109.5 . .
H14P C147 H14Q 109.5 . .
C145 C147 H14R 109.5 . .
H14P C147 H14R 109.5 . .
H14Q C147 H14R 109.5 . .
C145 C148 H14S 109.5 . .
C145 C148 H14T 109.5 . .
H14S C148 H14T 109.5 . .
C145 C148 H14U 109.5 . .
H14S C148 H14U 109.5 . .
H14T C148 H14U 109.5 . .
O11A W2A O12A 155.5(6) . .
O11A W2A Cl6A 122.3(4) . .
O12A W2A Cl6A 70.3(4) . .
O11A W2A Cl8A 70.7(4) . .
O12A W2A Cl8A 94.2(4) . .
Cl6A W2A Cl8A 163.8(2) . .
O11A W2A Cl7A 86.6(5) . .
O12A W2A Cl7A 71.1(4) . .
Cl6A W2A Cl7A 92.3(3) . .
Cl8A W2A Cl7A 78.0(2) . .
O11A W2A Cl5A 94.0(5) . .
O12A W2A Cl5A 107.5(4) . .
Cl6A W2A Cl5A 90.9(3) . .
Cl8A W2A Cl5A 98.2(2) . .
Cl7A W2A Cl5A 175.8(3) . .
C76B Cl6A W2A 148.0(4) . .
C01A O11A W2A 165.0(11) . .
C02A C01A O11A 129.4(5) . .
C02A C01A C06A 114.8(3) . .
O11A C01A C06A 115.5(5) . .
C03A C02A C01A 136.3(4) . .
C03A C02A C11B 111.4(3) . .
C01A C02A C11B 112.1(3) . .
C02A C03A C04A 115.8(4) . .
C02A C03A H03A 122.1 . .
C04A C03A H03A 122.1 . .
C05A C04A C03A 118.6(5) . .
C05A C04A H04A 120.7 . .
C03A C04A H04A 120.7 . .
C06A C05A C04A 117.5(5) . .
C06A C05A H05A 121.2 . .
C04A C05A H05A 121.2 . .
C05A C06A C01A 116.8(3) . .
C05A C06A C31B 117.3(4) . .
C01A C06A C31B 125.9(3) . .
C12B C11B C16B 115.9(3) . .
C12B C11B C02A 125.7(3) . .
C16B C11B C02A 118.2(2) . .
C13B C12B C11B 127.9(3) . .
C13B C12B C17B 106.7(3) . .
C11B C12B C17B 125.4(3) . .
C12B C13B C14B 117.0(3) . .
C12B C13B H13B 121.5 . .
C14B C13B H13B 121.5 . .
C15B C14B C13B 117.4(3) . .
C15B C14B C21B 122.2(3) . .
C13B C14B C21B 120.3(3) . .
C14B C15B C16B 125.4(4) . .
C14B C15B H15B 117.3 . .
C16B C15B H15B 117.3 . .
C15B C16B C11B 116.4(3) . .
C15B C16B C25B 111.1(3) . .
C11B C16B C25B 132.0(3) . .
C32B C31B C36B 119.0(3) . .
C32B C31B C06A 126.9(4) . .
C36B C31B C06A 114.0(4) . .
C33B C32B C31B 129.8(3) . .
C33B C32B C37B 108.2(3) . .
C31B C32B C37B 121.6(3) . .
C32B C33B C34B 111.9(3) . .
C32B C33B H33B 124.0 . .
C34B C33B H33B 124.0 . .
C35B C34B C41B 128.0(4) . .
C35B C34B C33B 117.4(4) . .
C41B C34B C33B 114.5(3) . .
C34B C35B C36B 130.1(4) . .
C34B C35B H35B 115.0 . .
C36B C35B H35B 115.0 . .
C35B C36B C31B 111.3(3) . .
C35B C36B C45B 120.9(3) . .
C31B C36B C45B 123.2(4) . .
C19B C17B C12B 112.9(4) . .
C19B C17B C18B 105.3(4) . .
C12B C17B C18B 112.5(3) . .
C19B C17B C20B 108.4(4) . .
C12B C17B C20B 110.9(4) . .
C18B C17B C20B 106.4(5) . .
C17B C18B H18G 109.5 . .
C17B C18B H18H 109.5 . .
H18G C18B H18H 109.5 . .
C17B C18B H18I 109.5 . .
H18G C18B H18I 109.5 . .
H18H C18B H18I 109.5 . .
C17B C19B H19G 109.5 . .
C17B C19B H19H 109.5 . .
H19G C19B H19H 109.5 . .
C17B C19B H19I 109.5 . .
H19G C19B H19I 109.5 . .
H19H C19B H19I 109.5 . .
C17B C20B H20G 109.5 . .
C17B C20B H20H 109.5 . .
H20G C20B H20H 109.5 . .
C17B C20B H20I 109.5 . .
H20G C20B H20I 109.5 . .
H20H C20B H20I 109.5 . .
C23B C21B C14B 111.8(4) . .
C23B C21B C22B 105.2(6) . .
C14B C21B C22B 112.5(5) . .
C23B C21B C24B 107.3(5) . .
C14B C21B C24B 112.4(4) . .
C22B C21B C24B 107.2(4) . .
C21B C22B H22G 109.5 . .
C21B C22B H22H 109.5 . .
H22G C22B H22H 109.5 . .
C21B C22B H22I 109.5 . .
H22G C22B H22I 109.5 . .
H22H C22B H22I 109.5 . .
C21B C23B H23G 109.5 . .
C21B C23B H23H 109.5 . .
H23G C23B H23H 109.5 . .
C21B C23B H23I 109.5 . .
H23G C23B H23I 109.5 . .
H23H C23B H23I 109.5 . .
C21B C24B H24J 109.5 . .
C21B C24B H24K 109.5 . .
H24J C24B H24K 109.5 . .
C21B C24B H24L 109.5 . .
H24J C24B H24L 109.5 . .
H24K C24B H24L 109.5 . .
C27B C25B C26B 106.8(4) . .
C27B C25B C16B 113.7(4) . .
C26B C25B C16B 113.5(4) . .
C27B C25B C28B 107.6(4) . .
C26B C25B C28B 105.8(4) . .
C16B C25B C28B 109.0(4) . .
C25B C26B H26M 109.5 . .
C25B C26B H26N 109.5 . .
H26M C26B H26N 109.5 . .
C25B C26B H26O 109.5 . .
H26M C26B H26O 109.5 . .
H26N C26B H26O 109.5 . .
C25B C27B H27G 109.5 . .
C25B C27B H27H 109.5 . .
H27G C27B H27H 109.5 . .
C25B C27B H27I 109.5 . .
H27G C27B H27I 109.5 . .
H27H C27B H27I 109.5 . .
C25B C28B H28G 109.5 . .
C25B C28B H28H 109.5 . .
H28G C28B H28H 109.5 . .
C25B C28B H28I 109.5 . .
H28G C28B H28I 109.5 . .
H28H C28B H28I 109.5 . .
C39B C37B C38B 105.6(6) . .
C39B C37B C40B 107.0(4) . .
C38B C37B C40B 106.4(6) . .
C39B C37B C32B 114.0(4) . .
C38B C37B C32B 111.4(5) . .
C40B C37B C32B 111.9(4) . .
C37B C38B H38G 109.5 . .
C37B C38B H38H 109.5 . .
H38G C38B H38H 109.5 . .
C37B C38B H38I 109.5 . .
H38G C38B H38I 109.5 . .
H38H C38B H38I 109.5 . .
C37B C39B H39G 109.5 . .
C37B C39B H39H 109.5 . .
H39G C39B H39H 109.5 . .
C37B C39B H39I 109.5 . .
H39G C39B H39I 109.5 . .
H39H C39B H39I 109.5 . .
C37B C40B H40G 109.5 . .
C37B C40B H40H 109.5 . .
H40G C40B H40H 109.5 . .
C37B C40B H40I 109.5 . .
H40G C40B H40I 109.5 . .
H40H C40B H40I 109.5 . .
C34B C41B C43B 112.6(4) . .
C34B C41B C44B 115.4(4) . .
C43B C41B C44B 107.6(6) . .
C34B C41B C42B 112.0(4) . .
C43B C41B C42B 103.2(5) . .
C44B C41B C42B 105.1(4) . .
C41B C42B H42G 109.5 . .
C41B C42B H42H 109.5 . .
H42G C42B H42H 109.5 . .
C41B C42B H42I 109.5 . .
H42G C42B H42I 109.5 . .
H42H C42B H42I 109.5 . .
C41B C43B H43G 109.5 . .
C41B C43B H43H 109.5 . .
H43G C43B H43H 109.5 . .
C41B C43B H43I 109.5 . .
H43G C43B H43I 109.5 . .
H43H C43B H43I 109.5 . .
C41B C44B H44G 109.5 . .
C41B C44B H44H 109.5 . .
H44G C44B H44H 109.5 . .
C41B C44B H44I 109.5 . .
H44G C44B H44I 109.5 . .
H44H C44B H44I 109.5 . .
C47B C45B C46B 104.1(4) . .
C47B C45B C48B 108.9(6) . .
C46B C45B C48B 106.6(5) . .
C47B C45B C36B 112.5(5) . .
C46B C45B C36B 111.6(4) . .
C48B C45B C36B 112.7(4) . .
C45B C46B H46G 109.5 . .
C45B C46B H46H 109.5 . .
H46G C46B H46H 109.5 . .
C45B C46B H46I 109.5 . .
H46G C46B H46I 109.5 . .
H46H C46B H46I 109.5 . .
C45B C47B H47G 109.5 . .
C45B C47B H47H 109.5 . .
H47G C47B H47H 109.5 . .
C45B C47B H47I 109.5 . .
H47G C47B H47I 109.5 . .
H47H C47B H47I 109.5 . .
C45B C48B H48G 109.5 . .
C45B C48B H48H 109.5 . .
H48G C48B H48H 109.5 . .
C45B C48B H48I 109.5 . .
H48G C48B H48I 109.5 . .
H48H C48B H48I 109.5 . .
C151 O12 W2 165.7(6) . .
C152 C151 O12 135.6(5) . .
C152 C151 C156 112.6(3) . .
O12 C151 C156 110.9(4) . .
C153 C152 C151 134.6(4) . .
C153 C152 C161 105.9(3) . .
C151 C152 C161 119.6(3) . .
C152 C153 C154 119.3(4) . .
C152 C153 H153 120.4 . .
C154 C153 H153 120.4 . .
C155 C154 C153 116.9(4) . .
C155 C154 H154 121.5 . .
C153 C154 H154 121.5 . .
C156 C155 C154 116.8(4) . .
C156 C155 H155 121.6 . .
C154 C155 H155 121.6 . .
C155 C156 C151 119.7(3) . .
C155 C156 C181 113.0(3) . .
C151 C156 C181 127.4(3) . .
C162 C161 C166 115.4(3) . .
C162 C161 C152 123.9(3) . .
C166 C161 C152 120.4(3) . .
C163 C162 C161 128.4(3) . .
C163 C162 C167 107.5(3) . .
C161 C162 C167 123.2(3) . .
C162 C163 C164 117.2(4) . .
C162 C163 H163 121.4 . .
C164 C163 H163 121.4 . .
C165 C164 C163 116.7(4) . .
C165 C164 C171 116.5(3) . .
C163 C164 C171 126.0(3) . .
C164 C165 C166 126.2(4) . .
C164 C165 H165 116.9 . .
C166 C165 H165 116.9 . .
C165 C166 C161 116.0(3) . .
C165 C166 C175 111.6(3) . .
C161 C166 C175 132.3(3) . .
C182 C181 C186 119.2(2) . .
C182 C181 C156 124.6(3) . .
C186 C181 C156 114.0(3) . .
C183 C182 C181 129.7(2) . .
C183 C182 C187 107.6(2) . .
C181 C182 C187 122.56(19) . .
C182 C183 C184 111.7(2) . .
C182 C183 H183 124.2 . .
C184 C183 H183 124.2 . .
C185 C184 C191 125.2(4) . .
C185 C184 C183 119.2(3) . .
C191 C184 C183 115.5(3) . .
C184 C185 C186 128.0(4) . .
C184 C185 H185 116.0 . .
C186 C185 H185 116.0 . .
C185 C186 C181 112.2(3) . .
C185 C186 C195 117.6(3) . .
C181 C186 C195 129.2(3) . .
C169 C167 C162 116.9(4) . .
C169 C167 C170 107.2(5) . .
C162 C167 C170 113.6(4) . .
C169 C167 C168 105.0(4) . .
C162 C167 C168 107.9(4) . .
C170 C167 C168 105.3(4) . .
C167 C168 H16A 109.5 . .
C167 C168 H16B 109.5 . .
H16A C168 H16B 109.5 . .
C167 C168 H16C 109.5 . .
H16A C168 H16C 109.5 . .
H16B C168 H16C 109.5 . .
C167 C169 H16D 109.5 . .
C167 C169 H16E 109.5 . .
H16D C169 H16E 109.5 . .
C167 C169 H16F 109.5 . .
H16D C169 H16F 109.5 . .
H16E C169 H16F 109.5 . .
C167 C170 H17A 109.5 . .
C167 C170 H17B 109.5 . .
H17A C170 H17B 109.5 . .
C167 C170 H17C 109.5 . .
H17A C170 H17C 109.5 . .
H17B C170 H17C 109.5 . .
C173 C171 C174 108.0(4) . .
C173 C171 C164 111.0(4) . .
C174 C171 C164 113.8(4) . .
C173 C171 C172 104.2(5) . .
C174 C171 C172 108.0(5) . .
C164 C171 C172 111.3(4) . .
C171 C172 H17D 109.5 . .
C171 C172 H17E 109.5 . .
H17D C172 H17E 109.5 . .
C171 C172 H17F 109.5 . .
H17D C172 H17F 109.5 . .
H17E C172 H17F 109.5 . .
C171 C173 H17G 109.5 . .
C171 C173 H17H 109.5 . .
H17G C173 H17H 109.5 . .
C171 C173 H17I 109.5 . .
H17G C173 H17I 109.5 . .
H17H C173 H17I 109.5 . .
C171 C174 H17J 109.5 . .
C171 C174 H17K 109.5 . .
H17J C174 H17K 109.5 . .
C171 C174 H17L 109.5 . .
H17J C174 H17L 109.5 . .
H17K C174 H17L 109.5 . .
C177 C175 C176 106.8(5) . .
C177 C175 C166 112.0(4) . .
C176 C175 C166 112.2(4) . .
C177 C175 C178 106.3(4) . .
C176 C175 C178 105.6(4) . .
C166 C175 C178 113.5(4) . .
C175 C176 H17M 109.5 . .
C175 C176 H17N 109.5 . .
H17M C176 H17N 109.5 . .
C175 C176 H17O 109.5 . .
H17M C176 H17O 109.5 . .
H17N C176 H17O 109.5 . .
C175 C177 H17P 109.5 . .
C175 C177 H17Q 109.5 . .
H17P C177 H17Q 109.5 . .
C175 C177 H17R 109.5 . .
H17P C177 H17R 109.5 . .
H17Q C177 H17R 109.5 . .
C175 C178 H17S 109.5 . .
C175 C178 H17T 109.5 . .
H17S C178 H17T 109.5 . .
C175 C178 H17U 109.5 . .
H17S C178 H17U 109.5 . .
H17T C178 H17U 109.5 . .
C189 C187 C188 104.9(5) . .
C189 C187 C190 107.3(5) . .
C188 C187 C190 107.8(4) . .
C189 C187 C182 112.8(4) . .
C188 C187 C182 111.9(3) . .
C190 C187 C182 111.8(3) . .
C187 C188 H18J 109.5 . .
C187 C188 H18K 109.5 . .
H18J C188 H18K 109.5 . .
C187 C188 H18L 109.5 . .
H18J C188 H18L 109.5 . .
H18K C188 H18L 109.5 . .
C187 C189 H18M 109.5 . .
C187 C189 H18N 109.5 . .
H18M C189 H18N 109.5 . .
C187 C189 H18O 109.5 . .
H18M C189 H18O 109.5 . .
H18N C189 H18O 109.5 . .
C187 C190 H19J 109.5 . .
C187 C190 H19K 109.5 . .
H19J C190 H19K 109.5 . .
C187 C190 H19L 109.5 . .
H19J C190 H19L 109.5 . .
H19K C190 H19L 109.5 . .
C193 C191 C184 114.5(3) . .
C193 C191 C192 105.6(4) . .
C184 C191 C192 111.2(4) . .
C193 C191 C194 107.5(4) . .
C184 C191 C194 111.9(3) . .
C192 C191 C194 105.6(4) . .
C191 C192 H19M 109.5 . .
C191 C192 H19N 109.5 . .
H19M C192 H19N 109.5 . .
C191 C192 H19O 109.5 . .
H19M C192 H19O 109.5 . .
H19N C192 H19O 109.5 . .
C191 C193 H19P 109.5 . .
C191 C193 H19Q 109.5 . .
H19P C193 H19Q 109.5 . .
C191 C193 H19R 109.5 . .
H19P C193 H19R 109.5 . .
H19Q C193 H19R 109.5 . .
C191 C194 H19S 109.5 . .
C191 C194 H19T 109.5 . .
H19S C194 H19T 109.5 . .
C191 C194 H19U 109.5 . .
H19S C194 H19U 109.5 . .
H19T C194 H19U 109.5 . .
C196 C195 C197 104.8(5) . .
C196 C195 C198 108.0(5) . .
C197 C195 C198 107.7(4) . .
C196 C195 C186 114.3(4) . .
C197 C195 C186 108.3(4) . .
C198 C195 C186 113.2(4) . .
C195 C196 H19V 109.5 . .
C195 C196 H19W 109.5 . .
H19V C196 H19W 109.5 . .
C195 C196 H19X 109.5 . .
H19V C196 H19X 109.5 . .
H19W C196 H19X 109.5 . .
C195 C197 H19Y 109.5 . .
C195 C197 H19Z 109.5 . .
H19Y C197 H19Z 109.5 . .
C195 C197 H19" 109.5 . .
H19Y C197 H19" 109.5 . .
H19Z C197 H19" 109.5 . .
C195 C198 H19' 109.5 . .
C195 C198 H19+ 109.5 . .
H19' C198 H19+ 109.5 . .
C195 C198 H198 109.5 . .
H19' C198 H198 109.5 . .
H19+ C198 H198 109.5 . .
C51B O12A W2A 156.9(9) . .
C52B C51B O12A 130.4(6) . .
C52B C51B C56B 113.9(3) . .
O12A C51B C56B 113.9(5) . .
C53B C52B C51B 135.5(4) . .
C53B C52B C61B 108.2(3) . .
C51B C52B C61B 116.2(3) . .
C52B C53B C54B 117.0(4) . .
C52B C53B H53B 121.5 . .
C54B C53B H53B 121.5 . .
C55B C54B C53B 118.3(4) . .
C55B C54B H54B 120.9 . .
C53B C54B H54B 120.9 . .
C56B C55B C54B 117.0(5) . .
C56B C55B H55B 121.5 . .
C54B C55B H55B 121.5 . .
C55B C56B C51B 117.8(3) . .
C55B C56B C81B 117.8(4) . .
C51B C56B C81B 123.7(3) . .
C62B C61B C66B 114.8(3) . .
C62B C61B C52B 125.6(3) . .
C66B C61B C52B 118.5(3) . .
C63B C62B C61B 128.0(3) . .
C63B C62B C67B 106.8(3) . .
C61B C62B C67B 125.2(3) . .
C62B C63B C64B 117.9(3) . .
C62B C63B H63B 121.1 . .
C64B C63B H63B 121.1 . .
C65B C64B C63B 115.9(4) . .
C65B C64B C71B 117.3(4) . .
C63B C64B C71B 123.8(3) . .
C64B C65B C66B 126.2(4) . .
C64B C65B H65B 116.9 . .
C66B C65B H65B 116.9 . .
C65B C66B C61B 116.6(3) . .
C65B C66B C75B 108.9(3) . .
C61B C66B C75B 133.7(4) . .
C82B C81B C86B 118.0(2) . .
C82B C81B C56B 126.7(3) . .
C86B C81B C56B 115.0(3) . .
C83B C82B C81B 131.8(3) . .
C83B C82B C87B 107.6(3) . .
C81B C82B C87B 120.5(2) . .
C82B C83B C84B 110.6(3) . .
C82B C83B H83B 124.7 . .
C84B C83B H83B 124.7 . .
C85B C84B C91B 128.2(4) . .
C85B C84B C83B 117.7(4) . .
C91B C84B C83B 114.0(3) . .
C84B C85B C86B 130.3(4) . .
C84B C85B H85B 114.8 . .
C86B C85B H85B 114.8 . .
C85B C86B C81B 111.5(3) . .
C85B C86B C95B 122.7(3) . .
C81B C86B C95B 125.9(3) . .
C69B C67B C62B 114.5(4) . .
C69B C67B C68B 105.0(4) . .
C62B C67B C68B 112.8(4) . .
C69B C67B C70B 106.8(5) . .
C62B C67B C70B 111.2(3) . .
C68B C67B C70B 105.9(5) . .
C67B C68B H69G 109.5 . .
C67B C68B H69H 109.5 . .
H69G C68B H69H 109.5 . .
C67B C68B H69I 109.5 . .
H69G C68B H69I 109.5 . .
H69H C68B H69I 109.5 . .
C67B C69B H69J 109.5 . .
C67B C69B H69K 109.5 . .
H69J C69B H69K 109.5 . .
C67B C69B H69L 109.5 . .
H69J C69B H69L 109.5 . .
H69K C69B H69L 109.5 . .
C67B C70B H70G 109.5 . .
C67B C70B H70H 109.5 . .
H70G C70B H70H 109.5 . .
C67B C70B H70I 109.5 . .
H70G C70B H70I 109.5 . .
H70H C70B H70I 109.5 . .
C73B C71B C64B 114.9(4) . .
C73B C71B C74B 109.4(4) . .
C64B C71B C74B 112.6(4) . .
C73B C71B C72B 103.7(4) . .
C64B C71B C72B 109.6(4) . .
C74B C71B C72B 105.9(4) . .
C71B C72B H72G 109.5 . .
C71B C72B H72H 109.5 . .
H72G C72B H72H 109.5 . .
C71B C72B H72I 109.5 . .
H72G C72B H72I 109.5 . .
H72H C72B H72I 109.5 . .
C71B C73B H73G 109.5 . .
C71B C73B H73H 109.5 . .
H73G C73B H73H 109.5 . .
C71B C73B H73I 109.5 . .
H73G C73B H73I 109.5 . .
H73H C73B H73I 109.5 . .
C71B C74B H74G 109.5 . .
C71B C74B H74H 109.5 . .
H74G C74B H74H 109.5 . .
C71B C74B H74I 109.5 . .
H74G C74B H74I 109.5 . .
H74H C74B H74I 109.5 . .
C77B C75B C76B 103.6(5) . .
C77B C75B C78B 108.2(6) . .
C76B C75B C78B 108.4(4) . .
C77B C75B C66B 111.1(3) . .
C76B C75B C66B 112.4(5) . .
C78B C75B C66B 112.7(5) . .
C75B C76B Cl6A 111.5(5) . .
C75B C76B H76G 109.5 . .
Cl6A C76B H76G 66.1 . .
C75B C76B H76H 109.5 . .
Cl6A C76B H76H 45.6 . .
H76G C76B H76H 109.5 . .
C75B C76B H76I 109.5 . .
Cl6A C76B H76I 137.6 . .
H76G C76B H76I 109.5 . .
H76H C76B H76I 109.5 . .
C75B C77B H77G 109.5 . .
C75B C77B H77H 109.5 . .
H77G C77B H77H 109.5 . .
C75B C77B H77I 109.5 . .
H77G C77B H77I 109.5 . .
H77H C77B H77I 109.5 . .
C75B C78B H78G 109.5 . .
C75B C78B H78H 109.5 . .
H78G C78B H78H 109.5 . .
C75B C78B H78I 109.5 . .
H78G C78B H78I 109.5 . .
H78H C78B H78I 109.5 . .
C89B C87B C88B 106.6(6) . .
C89B C87B C82B 114.8(4) . .
C88B C87B C82B 111.5(4) . .
C89B C87B C90B 108.4(5) . .
C88B C87B C90B 105.1(5) . .
C82B C87B C90B 109.9(4) . .
C87B C88B H88G 109.5 . .
C87B C88B H88H 109.5 . .
H88G C88B H88H 109.5 . .
C87B C88B H88I 109.5 . .
H88G C88B H88I 109.5 . .
H88H C88B H88I 109.5 . .
C87B C89B H89G 109.5 . .
C87B C89B H89H 109.5 . .
H89G C89B H89H 109.5 . .
C87B C89B H89I 109.5 . .
H89G C89B H89I 109.5 . .
H89H C89B H89I 109.5 . .
C87B C90B H90G 109.5 . .
C87B C90B H90H 109.5 . .
H90G C90B H90H 109.5 . .
C87B C90B H90I 109.5 . .
H90G C90B H90I 109.5 . .
H90H C90B H90I 109.5 . .
C93B C91B C84B 114.8(4) . .
C93B C91B C92B 105.7(6) . .
C84B C91B C92B 112.0(4) . .
C93B C91B C94B 107.3(6) . .
C84B C91B C94B 111.5(5) . .
C92B C91B C94B 105.0(5) . .
C91B C92B H92G 109.5 . .
C91B C92B H92H 109.5 . .
H92G C92B H92H 109.5 . .
C91B C92B H92I 109.5 . .
H92G C92B H92I 109.5 . .
H92H C92B H92I 109.5 . .
C91B C93B H93G 109.5 . .
C91B C93B H93H 109.5 . .
H93G C93B H93H 109.5 . .
C91B C93B H93I 109.5 . .
H93G C93B H93I 109.5 . .
H93H C93B H93I 109.5 . .
C91B C94B H94G 109.5 . .
C91B C94B H94H 109.5 . .
H94G C94B H94H 109.5 . .
C91B C94B H94I 109.5 . .
H94G C94B H94I 109.5 . .
H94H C94B H94I 109.5 . .
C97B C95B C96B 105.9(4) . .
C97B C95B C86B 114.1(4) . .
C96B C95B C86B 111.8(4) . .
C97B C95B C98B 107.5(6) . .
C96B C95B C98B 105.2(5) . .
C86B C95B C98B 111.7(5) . .
C95B C96B H96G 109.5 . .
C95B C96B H96H 109.5 . .
H96G C96B H96H 109.5 . .
C95B C96B H96I 109.5 . .
H96G C96B H96I 109.5 . .
H96H C96B H96I 109.5 . .
C95B C97B H97G 109.5 . .
C95B C97B H97H 109.5 . .
H97G C97B H97H 109.5 . .
C95B C97B H97I 109.5 . .
H97G C97B H97I 109.5 . .
H97H C97B H97I 109.5 . .
C95B C98B H98G 109.5 . .
C95B C98B H98H 109.5 . .
H98G C98B H98H 109.5 . .
C95B C98B H98I 109.5 . .
H98G C98B H98I 109.5 . .
H98H C98B H98I 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
W1 O2 1.813(3) .
W1 O1 1.896(3) .
W1 Cl1 2.2606(19) .
W1 Cl2 2.2901(19) .
W1 Cl3 2.3006(19) .
W1 Cl4 2.3068(18) .
W1A O1A 1.746(4) .
W1A O2A 1.795(3) .
W1A Cl2A 2.268(2) .
W1A Cl4A 2.341(2) .
W1A Cl3A 2.338(2) .
W1A Cl1A 2.335(2) .
O1 C1 1.406(4) .
C1 C2 1.285(4) .
C1 C6 1.525(5) .
C2 C3 1.155(5) .
C2 C11 1.605(4) .
C3 C4 1.508(5) .
C3 H3 0.9500 .
C4 C5 1.447(6) .
C4 H4 0.9500 .
C5 C6 1.418(5) .
C5 H5 0.9500 .
C6 C31 1.601(4) .
C11 C12 1.376(4) .
C11 C16 1.498(4) .
C12 C13 1.329(5) .
C12 C17 1.535(4) .
C13 C14 1.480(5) .
C13 H13 0.9500 .
C14 C15 1.349(5) .
C14 C21 1.543(5) .
C15 C16 1.405(5) .
C15 H15 0.9500 .
C16 C25 1.551(5) .
C31 C32 1.377(3) .
C31 C36 1.464(4) .
C32 C33 1.304(3) .
C32 C37 1.558(4) .
C33 C34 1.606(4) .
C33 H33 0.9500 .
C34 C35 1.202(5) .
C34 C41 1.523(5) .
C35 C36 1.454(5) .
C35 H35 0.9500 .
C36 C45 1.558(5) .
C17 C20 1.536(5) .
C17 C18 1.536(6) .
C17 C19 1.547(5) .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C21 C23 1.520(5) .
C21 C22 1.552(5) .
C21 C24 1.562(5) .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C25 C27 1.512(5) .
C25 C26 1.542(5) .
C25 C28 1.565(6) .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C28 C77 2.028(8) 6_565
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C37 C39 1.514(5) .
C37 C38 1.533(6) .
C37 C40 1.560(5) .
C38 H38A 0.9800 .
C38 H38B 0.9800 .
C38 H38C 0.9800 .
C39 H39A 0.9800 .
C39 H39B 0.9800 .
C39 H39C 0.9800 .
C40 H40A 0.9800 .
C40 H40B 0.9800 .
C40 H40C 0.9800 .
C41 C43 1.527(5) .
C41 C42 1.543(5) .
C41 C44 1.551(5) .
C42 H42A 0.9800 .
C42 H42B 0.9800 .
C42 H42C 0.9800 .
C43 H43A 0.9800 .
C43 H43B 0.9800 .
C43 H43C 0.9800 .
C44 H44A 0.9800 .
C44 H44B 0.9800 .
C44 H44C 0.9800 .
C45 C47 1.504(5) .
C45 C48 1.555(6) .
C45 C46 1.564(5) .
C46 H46A 0.9800 .
C46 H46B 0.9800 .
C46 H46C 0.9800 .
C47 H47A 0.9800 .
C47 H47B 0.9800 .
C47 H47C 0.9800 .
C48 H48A 0.9800 .
C48 H48B 0.9800 .
C48 H48C 0.9800 .
O1A C1A 1.417(5) .
C1A C2A 1.285(4) .
C1A C6A 1.522(5) .
C2A C3A 1.154(5) .
C2A C11A 1.607(4) .
C3A C4A 1.503(6) .
C3A H3A 0.9500 .
C4A C5A 1.434(6) .
C4A H4A 0.9500 .
C5A C6A 1.429(5) .
C5A H5A 0.9500 .
C6A C31A 1.600(5) .
C11A C12A 1.373(4) .
C11A C16A 1.483(5) .
C12A C13A 1.325(5) .
C12A C17A 1.533(5) .
C13A C14A 1.482(5) .
C13A H13A 0.9500 .
C14A C15A 1.357(5) .
C14A C21A 1.539(5) .
C15A C16A 1.387(6) .
C15A H15A 0.9500 .
C16A C25A 1.550(5) .
C31A C32A 1.374(4) .
C31A C36A 1.458(5) .
C32A C33A 1.309(5) .
C32A C37A 1.551(4) .
C33A C34A 1.611(5) .
C33A H33A 0.9500 .
C34A C35A 1.209(5) .
C34A C41A 1.533(5) .
C35A C36A 1.471(6) .
C35A H35A 0.9500 .
C36A C45A 1.549(4) .
C17A C19A 1.518(6) .
C17A C18A 1.544(6) .
C17A C20A 1.567(6) .
C18A H18D 0.9800 .
C18A H18E 0.9800 .
C18A H18F 0.9800 .
C19A H19D 0.9800 .
C19A H19E 0.9800 .
C19A H19F 0.9800 .
C20A H20D 0.9800 .
C20A H20E 0.9800 .
C20A H20F 0.9800 .
C21A C23A 1.523(5) .
C21A C24A 1.551(5) .
C21A C22A 1.552(6) .
C22A H22D 0.9800 .
C22A H22E 0.9800 .
C22A H22F 0.9800 .
C23A H23D 0.9800 .
C23A H23E 0.9800 .
C23A H23F 0.9800 .
C24A H24D 0.9800 .
C24A H24E 0.9800 .
C24A H24F 0.9800 .
C25A C27A 1.518(5) .
C25A C26A 1.534(6) .
C25A C28A 1.550(6) .
C26A H26D 0.9800 .
C26A H26E 0.9800 .
C26A H26F 0.9800 .
C27A H27D 0.9800 .
C27A H27E 0.9800 .
C27A H27F 0.9800 .
C28A H28D 0.9800 .
C28A H28E 0.9800 .
C28A H28F 0.9800 .
C37A C39A 1.531(6) .
C37A C40A 1.543(5) .
C37A C38A 1.547(6) .
C38A H38D 0.9800 .
C38A H38E 0.9800 .
C38A H38F 0.9800 .
C39A H39D 0.9800 .
C39A H39E 0.9800 .
C39A H39F 0.9800 .
C40A H40D 0.9800 .
C40A H40E 0.9800 .
C40A H40F 0.9800 .
C41A C43A 1.526(5) .
C41A C42A 1.544(6) .
C41A C44A 1.552(5) .
C42A H42D 0.9800 .
C42A H42E 0.9800 .
C42A H42F 0.9800 .
C43A H43D 0.9800 .
C43A H43E 0.9800 .
C43A H43F 0.9800 .
C44A H44D 0.9800 .
C44A H44E 0.9800 .
C44A H44F 0.9800 .
C45A C47A 1.521(6) .
C45A C48A 1.546(6) .
C45A C46A 1.550(6) .
C46A H46D 0.9800 .
C46A H46E 0.9800 .
C46A H46F 0.9800 .
C47A H47D 0.9800 .
C47A H47E 0.9800 .
C47A H47F 0.9800 .
C48A H48D 0.9800 .
C48A H48E 0.9800 .
C48A H48F 0.9800 .
O2 C51 1.404(4) .
C51 C52 1.294(4) .
C51 C56 1.519(4) .
C52 C53 1.148(4) .
C52 C61 1.606(4) .
C53 C54 1.509(5) .
C53 H53 0.9500 .
C54 C55 1.438(6) .
C54 H54 0.9500 .
C55 C56 1.430(5) .
C55 H55 0.9500 .
C56 C81 1.598(4) .
C61 C62 1.380(4) .
C61 C66 1.488(4) .
C62 C63 1.328(4) .
C62 C67 1.541(4) .
C63 C64 1.469(5) .
C63 H63 0.9500 .
C64 C65 1.376(5) .
C64 C71 1.539(5) .
C65 C66 1.393(5) .
C65 H65 0.9500 .
C66 C75 1.559(5) .
C81 C82 1.364(4) .
C81 C86 1.465(4) .
C82 C83 1.303(4) .
C82 C87 1.553(4) .
C83 C84 1.618(5) .
C83 H83 0.9500 .
C84 C85 1.213(5) .
C84 C91 1.528(5) .
C85 C86 1.461(5) .
C85 H85 0.9500 .
C86 C95 1.556(5) .
C67 C69 1.531(6) .
C67 C68 1.540(5) .
C67 C70 1.561(5) .
C68 H68A 0.9800 .
C68 H68B 0.9800 .
C68 H68C 0.9800 .
C69 C69 1.933(11) 2_655
C69 H69A 0.9800 .
C69 H69B 0.9800 .
C69 H69C 0.9800 .
C70 H70A 0.9800 .
C70 H70B 0.9800 .
C70 H70C 0.9800 .
C71 C73 1.528(5) .
C71 C72 1.542(5) .
C71 C74 1.554(5) .
C72 H72A 0.9800 .
C72 H72B 0.9800 .
C72 H72C 0.9800 .
C73 H73A 0.9800 .
C73 H73B 0.9800 .
C73 H73C 0.9800 .
C74 H74A 0.9800 .
C74 H74B 0.9800 .
C74 H74C 0.9800 .
C75 C77 1.518(5) .
C75 C76 1.543(6) .
C75 C78 1.564(6) .
C76 H76A 0.9800 .
C76 H76B 0.9800 .
C76 H76C 0.9800 .
C77 C28 2.028(8) 6_566
C77 H77A 0.9800 .
C77 H77B 0.9800 .
C77 H77C 0.9800 .
C78 H78A 0.9800 .
C78 H78B 0.9800 .
C78 H78C 0.9800 .
C87 C89 1.516(5) .
C87 C88 1.544(5) .
C87 C90 1.563(6) .
C88 H88A 0.9800 .
C88 H88B 0.9800 .
C88 H88C 0.9800 .
C89 H89A 0.9800 .
C89 H89B 0.9800 .
C89 H89C 0.9800 .
C90 H90A 0.9800 .
C90 H90B 0.9800 .
C90 H90C 0.9800 .
C91 C93 1.528(6) .
C91 C92 1.545(5) .
C91 C94 1.552(5) .
C92 H92A 0.9800 .
C92 H92B 0.9800 .
C92 H92C 0.9800 .
C93 H93A 0.9800 .
C93 H93B 0.9800 .
C93 H93C 0.9800 .
C94 H94A 0.9800 .
C94 H94B 0.9800 .
C94 H94C 0.9800 .
C95 C97 1.528(6) .
C95 C98 1.535(6) .
C95 C96 1.544(6) .
C96 H96A 0.9800 .
C96 H96B 0.9800 .
C96 H96C 0.9800 .
C97 H97A 0.9800 .
C97 H97B 0.9800 .
C97 H97C 0.9800 .
C98 H98A 0.9800 .
C98 H98B 0.9800 .
C98 H98C 0.9800 .
O2A C51A 1.398(4) .
C51A C52A 1.268(4) .
C51A C56A 1.542(4) .
C52A C53A 1.132(5) .
C52A C61A 1.643(4) .
C53A C54A 1.530(5) .
C53A H53A 0.9500 .
C54A C55A 1.438(6) .
C54A H54A 0.9500 .
C55A C56A 1.432(5) .
C55A H55A 0.9500 .
C56A C81A 1.595(5) .
C61A C62A 1.370(4) .
C61A C66A 1.503(4) .
C62A C63A 1.313(3) .
C62A C67A 1.543(4) .
C63A C64A 1.485(5) .
C63A H63A 0.9500 .
C64A C65A 1.351(5) .
C64A C71A 1.533(5) .
C65A C66A 1.394(6) .
C65A H65A 0.9500 .
C66A C75A 1.549(5) .
C81A C82A 1.374(4) .
C81A C86A 1.451(5) .
C82A C83A 1.308(5) .
C82A C87A 1.552(5) .
C83A C84A 1.608(5) .
C83A H83A 0.9500 .
C84A C85A 1.217(5) .
C84A C91A 1.525(5) .
C85A C86A 1.465(6) .
C85A H85A 0.9500 .
C86A C95A 1.561(4) .
C67A C69A 1.520(5) .
C67A C68A 1.538(6) .
C67A C70A 1.553(6) .
C68A H68D 0.9800 .
C68A H68E 0.9800 .
C68A H68F 0.9800 .
C69A H69D 0.9800 .
C69A H69E 0.9800 .
C69A H69F 0.9800 .
C70A H70D 0.9800 .
C70A H70E 0.9800 .
C70A H70F 0.9800 .
C71A C73A 1.521(6) .
C71A C74A 1.547(5) .
C71A C72A 1.548(6) .
C72A H72D 0.9800 .
C72A H72E 0.9800 .
C72A H72F 0.9800 .
C73A H73D 0.9800 .
C73A H73E 0.9800 .
C73A H73F 0.9800 .
C74A H74D 0.9800 .
C74A H74E 0.9800 .
C74A H74F 0.9800 .
C75A C77A 1.529(6) .
C75A C76A 1.540(5) .
C75A C78A 1.553(6) .
C76A H76D 0.9800 .
C76A H76E 0.9800 .
C76A H76F 0.9800 .
C77A H77D 0.9800 .
C77A H77E 0.9800 .
C77A H77F 0.9800 .
C78A H78D 0.9800 .
C78A H78E 0.9800 .
C78A H78F 0.9800 .
C87A C89A 1.526(6) .
C87A C88A 1.533(5) .
C87A C90A 1.558(6) .
C88A H88D 0.9800 .
C88A H88E 0.9800 .
C88A H88F 0.9800 .
C89A H89D 0.9800 .
C89A H89E 0.9800 .
C89A H89F 0.9800 .
C90A H90D 0.9800 .
C90A H90E 0.9800 .
C90A H90F 0.9800 .
C91A C93A 1.519(6) .
C91A C92A 1.536(6) .
C91A C94A 1.565(6) .
C92A H92D 0.9800 .
C92A H92E 0.9800 .
C92A H92F 0.9800 .
C93A H93D 0.9800 .
C93A H93E 0.9800 .
C93A H93F 0.9800 .
C94A H94D 0.9800 .
C94A H94E 0.9800 .
C94A H94F 0.9800 .
C95A C97A 1.517(6) .
C95A C96A 1.540(6) .
C95A C98A 1.550(6) .
C96A H96D 0.9800 .
C96A H96E 0.9800 .
C96A H96F 0.9800 .
C97A H97D 0.9800 .
C97A H97E 0.9800 .
C97A H97F 0.9800 .
C98A H98D 0.9800 .
C98A H98E 0.9800 .
C98A H98F 0.9800 .
W2 O12 1.650(4) .
W2 O11 1.927(4) .
W2 Cl7 2.244(3) .
W2 Cl8 2.295(3) .
W2 Cl6 2.316(2) .
W2 Cl5 2.367(3) .
O11 C101 1.406(5) .
C101 C102 1.302(4) .
C101 C106 1.514(5) .
C102 C103 1.145(5) .
C102 C111 1.598(4) .
C103 C104 1.515(6) .
C103 H103 0.9500 .
C104 C105 1.436(6) .
C104 H104 0.9500 .
C105 C106 1.419(5) .
C105 H105 0.9500 .
C106 C131 1.597(5) .
C111 C112 1.366(4) .
C111 C116 1.498(5) .
C112 C113 1.326(5) .
C112 C117 1.539(5) .
C113 C114 1.476(5) .
C113 H113 0.9500 .
C114 C115 1.364(5) .
C114 C121 1.537(5) .
C115 C116 1.395(5) .
C115 H115 0.9500 .
C116 C125 1.554(5) .
C131 C132 1.370(4) .
C131 C136 1.457(5) .
C132 C133 1.308(5) .
C132 C137 1.550(5) .
C133 C134 1.603(5) .
C133 H133 0.9500 .
C134 C135 1.209(5) .
C134 C141 1.526(5) .
C135 C136 1.465(6) .
C135 H135 0.9500 .
C136 C145 1.555(5) .
C117 C119 1.519(6) .
C117 C118 1.547(5) .
C117 C120 1.560(6) .
C118 H11A 0.9800 .
C118 H11B 0.9800 .
C118 H11C 0.9800 .
C119 H11D 0.9800 .
C119 H11E 0.9800 .
C119 H11F 0.9800 .
C120 H12D 0.9800 .
C120 H12E 0.9800 .
C120 H12F 0.9800 .
C121 C123 1.520(5) .
C121 C122 1.545(6) .
C121 C124 1.561(5) .
C122 H12G 0.9800 .
C122 H12H 0.9800 .
C122 H12I 0.9800 .
C123 H12J 0.9800 .
C123 H12K 0.9800 .
C123 H12L 0.9800 .
C124 H12M 0.9800 .
C124 H12N 0.9800 .
C124 H12O 0.9800 .
C125 C127 1.521(6) .
C125 C126 1.532(6) .
C125 C128 1.551(6) .
C126 H12P 0.9800 .
C126 H12Q 0.9800 .
C126 H12R 0.9800 .
C127 H12S 0.9800 .
C127 H12T 0.9800 .
C127 H12U 0.9800 .
C128 H12V 0.9800 .
C128 H12W 0.9800 .
C128 H12X 0.9800 .
C137 C139 1.535(6) .
C137 C138 1.534(5) .
C137 C140 1.556(6) .
C138 H13C 0.9800 .
C138 H13D 0.9800 .
C138 H13E 0.9800 .
C139 H13F 0.9800 .
C139 H13G 0.9800 .
C139 H13H 0.9800 .
C140 H14A 0.9800 .
C140 H14B 0.9800 .
C140 H14C 0.9800 .
C141 C143 1.523(5) .
C141 C144 1.550(6) .
C141 C142 1.553(6) .
C142 H14D 0.9800 .
C142 H14E 0.9800 .
C142 H14F 0.9800 .
C143 H14G 0.9800 .
C143 H14H 0.9800 .
C143 H14I 0.9800 .
C144 H14J 0.9800 .
C144 H14K 0.9800 .
C144 H14L 0.9800 .
C145 C147 1.527(6) .
C145 C146 1.541(5) .
C145 C148 1.553(6) .
C146 H14M 0.9800 .
C146 H14N 0.9800 .
C146 H14O 0.9800 .
C147 H14P 0.9800 .
C147 H14Q 0.9800 .
C147 H14R 0.9800 .
C148 H14S 0.9800 .
C148 H14T 0.9800 .
C148 H14U 0.9800 .
W2A O11A 1.802(5) .
W2A O12A 2.110(6) .
W2A Cl6A 2.271(4) .
W2A Cl8A 2.327(4) .
W2A Cl7A 2.338(4) .
W2A Cl5A 2.341(4) .
Cl6A C76B 2.195(9) .
O11A C01A 1.408(6) .
C01A C02A 1.299(4) .
C01A C06A 1.519(5) .
C02A C03A 1.136(5) .
C02A C11B 1.605(4) .
C03A C04A 1.515(6) .
C03A H03A 0.9500 .
C04A C05A 1.438(6) .
C04A H04A 0.9500 .
C05A C06A 1.424(6) .
C05A H05A 0.9500 .
C06A C31B 1.598(5) .
C11B C12B 1.369(4) .
C11B C16B 1.489(4) .
C12B C13B 1.324(4) .
C12B C17B 1.539(5) .
C13B C14B 1.482(5) .
C13B H13B 0.9500 .
C14B C15B 1.351(6) .
C14B C21B 1.538(5) .
C15B C16B 1.392(6) .
C15B H15B 0.9500 .
C16B C25B 1.549(5) .
C31B C32B 1.369(5) .
C31B C36B 1.464(5) .
C32B C33B 1.296(5) .
C32B C37B 1.556(5) .
C33B C34B 1.620(5) .
C33B H33B 0.9500 .
C34B C35B 1.211(6) .
C34B C41B 1.529(5) .
C35B C36B 1.468(6) .
C35B H35B 0.9500 .
C36B C45B 1.558(5) .
C17B C19B 1.519(6) .
C17B C18B 1.543(6) .
C17B C20B 1.557(6) .
C18B H18G 0.9800 .
C18B H18H 0.9800 .
C18B H18I 0.9800 .
C19B H19G 0.9800 .
C19B H19H 0.9800 .
C19B H19I 0.9800 .
C20B H20G 0.9800 .
C20B H20H 0.9800 .
C20B H20I 0.9800 .
C21B C23B 1.525(6) .
C21B C22B 1.542(6) .
C21B C24B 1.552(6) .
C22B H22G 0.9800 .
C22B H22H 0.9800 .
C22B H22I 0.9800 .
C23B H23G 0.9800 .
C23B H23H 0.9800 .
C23B H23I 0.9800 .
C24B H24J 0.9800 .
C24B H24K 0.9800 .
C24B H24L 0.9800 .
C25B C27B 1.517(6) .
C25B C26B 1.538(6) .
C25B C28B 1.564(6) .
C26B H26M 0.9800 .
C26B H26N 0.9800 .
C26B H26O 0.9800 .
C27B H27G 0.9800 .
C27B H27H 0.9800 .
C27B H27I 0.9800 .
C28B H28G 0.9800 .
C28B H28H 0.9800 .
C28B H28I 0.9800 .
C37B C39B 1.519(6) .
C37B C38B 1.544(5) .
C37B C40B 1.554(6) .
C38B H38G 0.9800 .
C38B H38H 0.9800 .
C38B H38I 0.9800 .
C39B H39G 0.9800 .
C39B H39H 0.9800 .
C39B H39I 0.9800 .
C40B H40G 0.9800 .
C40B H40H 0.9800 .
C40B H40I 0.9800 .
C41B C43B 1.530(6) .
C41B C44B 1.551(6) .
C41B C42B 1.551(6) .
C42B H42G 0.9800 .
C42B H42H 0.9800 .
C42B H42I 0.9800 .
C43B H43G 0.9800 .
C43B H43H 0.9800 .
C43B H43I 0.9800 .
C44B H44G 0.9800 .
C44B H44H 0.9800 .
C44B H44I 0.9800 .
C45B C47B 1.528(6) .
C45B C46B 1.543(6) .
C45B C48B 1.547(6) .
C46B H46G 0.9800 .
C46B H46H 0.9800 .
C46B H46I 0.9800 .
C47B H47G 0.9800 .
C47B H47H 0.9800 .
C47B H47I 0.9800 .
C48B H48G 0.9800 .
C48B H48H 0.9800 .
C48B H48I 0.9800 .
O12 C151 1.422(5) .
C151 C152 1.299(5) .
C151 C156 1.527(5) .
C152 C153 1.150(5) .
C152 C161 1.603(4) .
C153 C154 1.504(6) .
C153 H153 0.9500 .
C154 C155 1.433(7) .
C154 H154 0.9500 .
C155 C156 1.422(5) .
C155 H155 0.9500 .
C156 C181 1.598(4) .
C161 C162 1.379(4) .
C161 C166 1.487(5) .
C162 C163 1.323(5) .
C162 C167 1.540(5) .
C163 C164 1.467(5) .
C163 H163 0.9500 .
C164 C165 1.365(5) .
C164 C171 1.543(5) .
C165 C166 1.392(6) .
C165 H165 0.9500 .
C166 C175 1.550(5) .
C181 C182 1.364(3) .
C181 C186 1.459(4) .
C182 C183 1.287(2) .
C182 C187 1.561(4) .
C183 C184 1.612(4) .
C183 H183 0.9500 .
C184 C185 1.212(5) .
C184 C191 1.528(5) .
C185 C186 1.467(5) .
C185 H185 0.9500 .
C186 C195 1.556(5) .
C167 C169 1.514(6) .
C167 C170 1.555(6) .
C167 C168 1.558(6) .
C168 H16A 0.9800 .
C168 H16B 0.9800 .
C168 H16C 0.9800 .
C169 H16D 0.9800 .
C169 H16E 0.9800 .
C169 H16F 0.9800 .
C170 H17A 0.9800 .
C170 H17B 0.9800 .
C170 H17C 0.9800 .
C171 C173 1.528(6) .
C171 C174 1.544(6) .
C171 C172 1.547(6) .
C172 H17D 0.9800 .
C172 H17E 0.9800 .
C172 H17F 0.9800 .
C173 H17G 0.9800 .
C173 H17H 0.9800 .
C173 H17I 0.9800 .
C174 H17J 0.9800 .
C174 H17K 0.9800 .
C174 H17L 0.9800 .
C175 C177 1.524(6) .
C175 C176 1.540(6) .
C175 C178 1.554(6) .
C176 H17M 0.9800 .
C176 H17N 0.9800 .
C176 H17O 0.9800 .
C177 H17P 0.9800 .
C177 H17Q 0.9800 .
C177 H17R 0.9800 .
C178 H17S 0.9800 .
C178 H17T 0.9800 .
C178 H17U 0.9800 .
C187 C189 1.529(5) .
C187 C188 1.533(6) .
C187 C190 1.548(6) .
C188 H18J 0.9800 .
C188 H18K 0.9800 .
C188 H18L 0.9800 .
C189 H18M 0.9800 .
C189 H18N 0.9800 .
C189 H18O 0.9800 .
C190 H19J 0.9800 .
C190 H19K 0.9800 .
C190 H19L 0.9800 .
C191 C193 1.521(6) .
C191 C192 1.545(6) .
C191 C194 1.561(6) .
C192 H19M 0.9800 .
C192 H19N 0.9800 .
C192 H19O 0.9800 .
C193 H19P 0.9800 .
C193 H19Q 0.9800 .
C193 H19R 0.9800 .
C194 H19S 0.9800 .
C194 H19T 0.9800 .
C194 H19U 0.9800 .
C195 C196 1.536(6) .
C195 C197 1.539(6) .
C195 C198 1.546(6) .
C196 H19V 0.9800 .
C196 H19W 0.9800 .
C196 H19X 0.9800 .
C197 H19Y 0.9800 .
C197 H19Z 0.9800 .
C197 H19" 0.9800 .
C198 H19' 0.9800 .
C198 H19+ 0.9800 .
C198 H198 0.9800 .
O12A C51B 1.409(6) .
C51B C52B 1.297(4) .
C51B C56B 1.536(5) .
C52B C53B 1.141(5) .
C52B C61B 1.607(4) .
C53B C54B 1.512(6) .
C53B H53B 0.9500 .
C54B C55B 1.439(7) .
C54B H54B 0.9500 .
C55B C56B 1.413(5) .
C55B H55B 0.9500 .
C56B C81B 1.598(4) .
C61B C62B 1.376(4) .
C61B C66B 1.490(5) .
C62B C63B 1.326(5) .
C62B C67B 1.540(5) .
C63B C64B 1.480(5) .
C63B H63B 0.9500 .
C64B C65B 1.358(6) .
C64B C71B 1.541(5) .
C65B C66B 1.388(6) .
C65B H65B 0.9500 .
C66B C75B 1.551(5) .
C81B C82B 1.367(4) .
C81B C86B 1.458(5) .
C82B C83B 1.289(3) .
C82B C87B 1.558(4) .
C83B C84B 1.620(5) .
C83B H83B 0.9500 .
C84B C85B 1.212(5) .
C84B C91B 1.530(5) .
C85B C86B 1.464(6) .
C85B H85B 0.9500 .
C86B C95B 1.551(5) .
C67B C69B 1.523(6) .
C67B C68B 1.544(6) .
C67B C70B 1.557(6) .
C68B H69G 0.9800 .
C68B H69H 0.9800 .
C68B H69I 0.9800 .
C69B H69J 0.9800 .
C69B H69K 0.9800 .
C69B H69L 0.9800 .
C70B H70G 0.9800 .
C70B H70H 0.9800 .
C70B H70I 0.9800 .
C71B C73B 1.520(6) .
C71B C74B 1.550(6) .
C71B C72B 1.555(6) .
C72B H72G 0.9800 .
C72B H72H 0.9800 .
C72B H72I 0.9800 .
C73B H73G 0.9800 .
C73B H73H 0.9800 .
C73B H73I 0.9800 .
C74B H74G 0.9800 .
C74B H74H 0.9800 .
C74B H74I 0.9800 .
C75B C77B 1.529(6) .
C75B C76B 1.541(6) .
C75B C78B 1.546(6) .
C76B H76G 0.9800 .
C76B H76H 0.9800 .
C76B H76I 0.9800 .
C77B H77G 0.9800 .
C77B H77H 0.9800 .
C77B H77I 0.9800 .
C78B H78G 0.9800 .
C78B H78H 0.9800 .
C78B H78I 0.9800 .
C87B C89B 1.512(6) .
C87B C88B 1.542(6) .
C87B C90B 1.561(6) .
C88B H88G 0.9800 .
C88B H88H 0.9800 .
C88B H88I 0.9800 .
C89B H89G 0.9800 .
C89B H89H 0.9800 .
C89B H89I 0.9800 .
C90B H90G 0.9800 .
C90B H90H 0.9800 .
C90B H90I 0.9800 .
C91B C93B 1.517(6) .
C91B C92B 1.546(6) .
C91B C94B 1.560(5) .
C92B H92G 0.9800 .
C92B H92H 0.9800 .
C92B H92I 0.9800 .
C93B H93G 0.9800 .
C93B H93H 0.9800 .
C93B H93I 0.9800 .
C94B H94G 0.9800 .
C94B H94H 0.9800 .
C94B H94I 0.9800 .
C95B C97B 1.516(6) .
C95B C96B 1.543(6) .
C95B C98B 1.558(5) .
C96B H96G 0.9800 .
C96B H96H 0.9800 .
C96B H96I 0.9800 .
C97B H97G 0.9800 .
C97B H97H 0.9800 .
C97B H97I 0.9800 .
C98B H98G 0.9800 .
C98B H98H 0.9800 .
C98B H98I 0.9800 .
