# Supplementary Information (SI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_4-AuCl
_database_code_depnum_ccdc_archive 'CCDC 2331327'
loop_
_audit_author_name
_audit_author_address
'fenglj fenglj'
;Lanzhou university
China
;
_audit_update_record             
;
2024-05-15 deposited with the CCDC.	2024-11-21 downloaded from the CCDC.
;
_audit_creation_date             2023-08-15
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelxl_version_number           2013-2
_chemical_name_common            4-AuCl
_chemical_name_systematic        4-AuCl
_chemical_formula_moiety         'C48 H59 Au Cl O6 P S2'
_chemical_formula_sum            'C48 H59 Au Cl O6 P S2'
_chemical_formula_weight         1059.45
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Au Au -4.4197 7.2980 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   16.7310(3)
_cell_length_b                   17.9089(4)
_cell_length_c                   19.0611(3)
_cell_angle_alpha                106.6663(17)
_cell_angle_beta                 102.9809(16)
_cell_angle_gamma                114.312(2)
_cell_volume                     4585.98(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    32370
_cell_measurement_temperature    149.99(10)
_cell_measurement_theta_max      76.0910
_cell_measurement_theta_min      2.6180
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    8.124
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60765
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.105a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.534
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2152
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0511
_diffrn_reflns_av_unetI/netI     0.0492
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            66554
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.445
_diffrn_reflns_theta_min         2.631
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    102.00 169.50   0.75    0.40    --  104.25  45.00 -60.00   90
  2  ω     82.00 170.50   0.75    0.40    --  104.25 125.00  30.00  118
  3  ω     89.00 138.50   0.75    0.40    --  104.25 104.00 170.00   66
  4  ω    143.00 169.25   0.75    0.40    --  104.25  61.00 120.00   35
  5  ω     88.00 134.50   0.75    0.40    --  104.25  61.00 120.00   62
  6  ω    -23.00  23.50   0.75    0.12    --   46.32 -19.00 -90.00   62
  7  ω     32.00  60.50   0.75    0.40    --  104.25 -61.00-120.00   38
  8  ω     45.00  72.00   0.75    0.40    --  104.25 -61.00 -60.00   36
  9  ω     34.00  73.00   0.75    0.40    --  104.25 -61.00  30.00   52
 10  ω     34.00  67.00   0.75    0.40    --  104.25 -61.00  60.00   44
 11  ω     42.00  67.50   0.75    0.40    --  104.25 -61.00 120.00   34
 12  ω     36.00  73.50   0.75    0.40    --  104.25 -61.00 150.00   50
 13  ω     54.00 105.00   0.75    0.40    --  104.25 -94.00  90.00   68
 14  ω     33.00 101.25   0.75    0.40    --  104.25-125.00  90.00   91
 15  ω     41.00 111.50   0.75    0.40    --  104.25-125.00   0.00   94
 16  ω     87.00 112.50   0.75    0.40    --  104.25-125.00 120.00   34
 17  ω     59.00  92.00   0.75    0.40    --  104.25-125.00 -30.00   44
 18  ω     65.00 107.00   0.75    0.40    --  104.25-104.00  69.00   56
 19  ω     59.00 109.25   0.75    0.40    --  104.25-113.00-113.99   67
 20  ω     67.00 103.00   0.75    0.40    --  104.25 -94.00-150.00   48
 21  ω     19.00  93.25   0.75    0.12    --   46.32-125.00-180.00   99
 22  ω     32.00  82.25   0.75    0.40    --  104.25-125.00-150.00   67
 23  ω     40.00 102.25   0.75    0.40    --  104.25-125.00-120.00   83
 24  ω     18.00  43.50   0.75    0.12    --   46.32-104.00  69.00   34
 25  ω    -36.00  27.00   0.75    0.12    --  -46.32  37.00 -30.00   84
 26  ω    -68.00 -20.75   0.75    0.12    --  -46.32  77.00  90.00   63
 27  ω    -40.00  22.25   0.75    0.12    --  -46.32  37.00  90.00   83
 28  ω     -6.00  26.25   0.75    0.12    --  -46.32  77.00  90.00   43
 29  ω     -7.00  27.50   0.75    0.12    --  -46.32  37.00-150.00   46
 30  ω    -40.00 -10.00   0.75    0.12    --  -46.32  37.00-150.00   40
 31  ω   -112.00 -68.50   0.75    0.40    -- -102.00 125.00 -30.00   58
 32  ω   -109.00 -82.00   0.75    0.40    -- -102.00 116.00 -25.85   36
 33  ω    -67.00 -31.00   0.75    0.40    -- -102.00 116.00 -25.85   48
 34  ω    -67.00 -29.50   0.75    0.40    -- -102.00  61.00 -90.00   50
 35  ω    -69.00   0.00   0.75    0.12    --  -46.32 104.00 170.00   92
 36  ω   -106.00 -68.50   0.75    0.40    -- -102.00 104.00 170.00   50
 37  ω    -69.00 -39.75   0.75    0.40    -- -102.00  61.00 150.00   39
 38  ω   -171.00-144.75   0.75    0.40    -- -102.00 -61.00 150.00   35
 39  ω   -174.00 -97.50   0.75    0.40    -- -102.00 -45.00 120.00  102
 40  ω   -111.00 -85.50   0.75    0.40    -- -102.00 -61.00 150.00   34
 41  ω   -173.00-137.00   0.75    0.40    -- -102.00 -30.00 -90.00   48
 42  ω   -134.00 -89.75   0.75    0.40    -- -102.00 -30.00 -90.00   59
 43  ω   -174.00-141.00   0.75    0.40    -- -102.00 -94.00 -90.00   44
 44  ω   -165.00 -75.00   0.75    0.40    -- -102.00-125.00-120.00  120
 45  ω   -115.00 -85.75   0.75    0.12    --  -46.32-125.00-150.00   39
 46  ω   -119.00 -77.00   0.75    0.12    --  -46.32-125.00-180.00   56
 47  ω   -132.00-100.50   0.75    0.40    -- -102.00 -94.00 -90.00   42
 48  ω   -138.00 -88.50   0.75    0.40    -- -102.00-104.00  69.00   66
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0189507000
_diffrn_orient_matrix_UB_12      0.0735771000
_diffrn_orient_matrix_UB_13      0.0441732000
_diffrn_orient_matrix_UB_21      -0.0843668000
_diffrn_orient_matrix_UB_22      -0.0323558000
_diffrn_orient_matrix_UB_23      -0.0765451000
_diffrn_orient_matrix_UB_31      -0.0677607000
_diffrn_orient_matrix_UB_32      -0.0666147000
_diffrn_orient_matrix_UB_33      0.0245732000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                15360
_reflns_number_total             18478
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.105a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.105a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.105a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2013/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.670
_refine_diff_density_min         -1.294
_refine_diff_density_rms         0.104
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1094
_refine_ls_number_reflns         18478
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0486
_refine_ls_R_factor_gt           0.0397
_refine_ls_restrained_S_all      1.063
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0533P)²+4.2056P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1031
_refine_ls_wR_factor_ref         0.1087
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: H01E(0.55) H01F(0.55) H01G(0.45) H01H(0.45) H02M(0.45) H02N(0.45)
 H02K(0.55) H02L(0.55) C033(0.55) H03H(0.55) H03I(0.55) H03J(0.55) C036(0.45)
 H03M(0.45) H03N(0.45) C3(0.55) H3A(0.55) H3B(0.55) C7(0.45) H7A(0.45)
 H7B(0.45) H7C(0.45)
3.a Secondary CH2 refined with riding coordinates:
 C012(HA,HB), C018(HD,HE), C01A(HF,HG), C01G(HH,HI), C01K(HK,HL), C01L(H01A,
 H01B), C01M(H01C,H01D), C01Q(HM,HN), C01T(H01E,H01F), C01T(H01G,H01H), C01W(HP,
 HQ), C020(HU,HV), C023(H02A,H02B), C024(HX,HY), C027(HZ,H1), C028(H2,H3),
 C02B(H02C,H02D), C02D(H02E,H02F), C02E(H7,H8), C02F(H02G,H02H), C02H(H02I,
 H02J), C02I(H12,H13), C02J(H02M,H02N), C02J(H02K,H02L), C02K(H14,H15),
 C02L(H02O,H02P), C02M(H16,H17), C02N(H18,H19), C02Q(H23,H24), C02T(H02T,H02U),
 C02W(H02Z,H27), C030(H03A,H03B), C032(H03F,H03G), C034(H31,H32), C035(H03K,
 H03L), C036(H03M,H03N), C3(H3A,H3B), C1(H1A,H1B), C2(H2A,H2B)
3.b Aromatic/amide H refined with riding coordinates:
 C00Y(H), C017(HC), C01H(HJ), C01O(H01O), C01R(HO), C021(HW), C02P(H02Q),
 C02R(H02R), C02S(H02S), C02Y(H02)
3.c Idealised Me refined as rotating group:
 C01Y(HR,HS,HT), C02A(H4,H5,H6), C02G(H9,H10,H11), C02O(H20,H21,H22),
 C02U(H02V,H02W,H02X), C02V(H02Y,H25,H26), C02X(H28,H29,H30), C031(H03C,H03D,
 H03E), C033(H03H,H03I,H03J), C037(H33,H34,H35), C038(H03O,H03P,H03Q), C4(H4A,
 H4B,H4C), C7(H7A,H7B,H7C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Au00 Au 0.05791(2) 0.02819(2) 0.31172(2) 0.03853(6) Uani 1 1 d . . . . .
Au1 Au 0.17755(2) 0.56788(2) 0.21634(2) 0.04019(6) Uani 1 1 d . . . . .
P1 P 0.17334(7) 0.15831(7) 0.41337(6) 0.0338(2) Uani 1 1 d . . . . .
S004 S 0.58045(6) 0.37696(7) 0.40230(6) 0.0350(2) Uani 1 1 d . . . . .
S005 S 0.29372(6) 0.52429(6) 0.37144(6) 0.0348(2) Uani 1 1 d . . . . .
S006 S 0.11120(8) 0.10191(8) 0.18039(7) 0.0449(2) Uani 1 1 d . . . . .
P007 P 0.18253(8) 0.45536(7) 0.13326(7) 0.0390(2) Uani 1 1 d . . . . .
Cl1 Cl -0.05806(9) -0.10790(8) 0.20921(7) 0.0583(3) Uani 1 1 d . . . . .
S009 S 0.50769(8) 0.35561(8) 0.18384(7) 0.0464(2) Uani 1 1 d . . . . .
Cl Cl 0.16603(10) 0.67389(9) 0.30643(8) 0.0594(3) Uani 1 1 d . . . . .
O00B O 0.0675(2) 0.3909(2) 0.3644(2) 0.0426(7) Uani 1 1 d . . . . .
O00C O 0.02321(19) 0.2414(2) 0.39024(19) 0.0410(7) Uani 1 1 d . . . . .
O00D O -0.0367(2) 0.2951(2) 0.1079(2) 0.0475(7) Uani 1 1 d . . . . .
O00E O 0.5165(2) 0.63141(19) 0.35696(19) 0.0394(6) Uani 1 1 d . . . . .
O00F O 0.63041(19) 0.5724(2) 0.36927(19) 0.0394(6) Uani 1 1 d . . . . .
O00G O 0.5028(2) 0.1699(2) 0.4174(2) 0.0514(8) Uani 1 1 d . . . . .
O00H O 0.4550(3) 0.1569(3) 0.1916(2) 0.0562(8) Uani 1 1 d . . . . .
O00I O -0.0651(2) 0.1413(2) 0.1305(2) 0.0531(8) Uani 1 1 d . . . . .
O00J O 0.4092(2) 0.5778(2) 0.1171(2) 0.0553(9) Uani 1 1 d . . . . .
O00K O 0.2905(3) 0.0473(2) 0.1901(2) 0.0540(8) Uani 1 1 d . . . . .
O00L O 0.3448(2) 0.0815(2) 0.4186(2) 0.0497(8) Uani 1 1 d . . . . .
C00M C 0.3843(3) 0.4430(3) 0.4026(2) 0.0344(8) Uani 1 1 d . . . . .
C00N C 0.3319(3) 0.2815(3) 0.4203(2) 0.0342(8) Uani 1 1 d . . . . .
C00O C 0.2945(3) 0.3951(3) 0.4050(2) 0.0332(8) Uani 1 1 d . . . . .
O00P O 0.5298(3) 0.5203(3) 0.1294(3) 0.0776(13) Uani 1 1 d . . . . .
C00Q C 0.1714(3) 0.1610(3) 0.5086(3) 0.0353(8) Uani 1 1 d . . . . .
C00R C 0.4457(3) 0.4108(3) 0.4093(2) 0.0336(8) Uani 1 1 d . . . . .
C00S C 0.2376(3) 0.1584(3) 0.2025(3) 0.0417(9) Uani 1 1 d . . . . .
C00T C 0.1139(3) 0.2912(3) 0.3940(3) 0.0364(8) Uani 1 1 d . . . . .
C00U C 0.4818(3) 0.2972(3) 0.4142(2) 0.0340(8) Uani 1 1 d . . . . .
C00V C 0.4191(3) 0.3293(3) 0.4170(2) 0.0335(8) Uani 1 1 d . . . . .
C00W C 0.4864(3) 0.5587(3) 0.3752(2) 0.0325(8) Uani 1 1 d . . . . .
C00X C 0.5517(3) 0.5248(3) 0.3822(2) 0.0338(8) Uani 1 1 d . . . . .
C00Y C 0.2549(3) 0.2049(3) 0.5758(3) 0.0414(9) Uani 1 1 d . . . . .
H H 0.3149 0.2363 0.5730 0.050 Uiso 1 1 calc R U . . .
C00Z C 0.2689(3) 0.3151(3) 0.4143(3) 0.0350(8) Uani 1 1 d . . . . .
C010 C 0.2981(3) 0.1957(3) 0.4204(3) 0.0355(8) Uani 1 1 d . . . . .
C011 C 0.4002(3) 0.5161(3) 0.3844(2) 0.0318(8) Uani 1 1 d . . . . .
C012 C 0.5035(3) 0.7500(3) 0.3312(3) 0.0450(10) Uani 1 1 d . . . . .
HA H 0.5129 0.7283 0.2815 0.054 Uiso 1 1 calc R U . . .
HB H 0.5669 0.7963 0.3741 0.054 Uiso 1 1 calc R U . . .
C013 C 0.2972(3) 0.4007(3) 0.1821(3) 0.0399(9) Uani 1 1 d . . . . .
C014 C 0.3047(4) 0.1312(3) 0.1995(3) 0.0445(10) Uani 1 1 d . . . . .
C015 C 0.3680(3) 0.3798(3) 0.1963(3) 0.0397(9) Uani 1 1 d . . . . .
C016 C 0.4527(3) 0.2128(3) 0.4163(3) 0.0355(8) Uani 1 1 d . . . . .
C017 C 0.0836(3) 0.1191(3) 0.5146(3) 0.0433(10) Uani 1 1 d . . . . .
HC H 0.0260 0.0900 0.4692 0.052 Uiso 1 1 calc R U . . .
C018 C 0.7049(3) 0.5508(3) 0.3851(3) 0.0374(9) Uani 1 1 d . . . . .
HD H 0.6801 0.4865 0.3506 0.045 Uiso 1 1 calc R U . . .
HE H 0.7285 0.5608 0.4413 0.045 Uiso 1 1 calc R U . . .
C019 C 0.2329(3) 0.4261(3) 0.3884(2) 0.0349(8) Uani 1 1 d . . . . .
C01A C 0.0911(3) 0.4834(3) 0.3918(3) 0.0459(10) Uani 1 1 d . . . . .
HF H 0.0341 0.4861 0.3674 0.055 Uiso 1 1 calc R U . . .
HG H 0.1413 0.5165 0.3749 0.055 Uiso 1 1 calc R U . . .
C01B C 0.1393(3) 0.3730(3) 0.3833(3) 0.0358(8) Uani 1 1 d . . . . .
C01C C 0.3600(3) 0.1621(3) 0.4188(3) 0.0371(9) Uani 1 1 d . . . . .
C01D C 0.2664(3) 0.2467(3) 0.2107(3) 0.0412(9) Uani 1 1 d . . . . .
C01E C 0.5301(3) 0.4479(3) 0.3977(2) 0.0325(8) Uani 1 1 d . . . . .
C01F C 0.1944(3) 0.2677(3) 0.1969(3) 0.0410(9) Uani 1 1 d . . . . .
C01G C 0.4426(4) 0.7931(3) 0.3200(3) 0.0501(11) Uani 1 1 d . . . . .
HH H 0.4715 0.8391 0.3005 0.060 Uiso 1 1 calc R U . . .
HI H 0.3785 0.7458 0.2785 0.060 Uiso 1 1 calc R U . . .
C01H C 0.0805(3) 0.1201(3) 0.5865(3) 0.0492(11) Uani 1 1 d . . . . .
HJ H 0.0208 0.0924 0.5907 0.059 Uiso 1 1 calc R U . . .
C01I C 0.1771(3) 0.2608(3) 0.4077(2) 0.0325(8) Uani 1 1 d . . . . .
C01J C 0.4577(3) 0.4856(3) 0.1536(3) 0.0469(10) Uani 1 1 d . . . . .
C01K C 0.1263(4) 0.5288(4) 0.4818(3) 0.0564(12) Uani 1 1 d . . . . .
HK H 0.0811 0.4897 0.4991 0.068 Uiso 1 1 calc R U . . .
HL H 0.1889 0.5350 0.5058 0.068 Uiso 1 1 calc R U . . .
C01L C 0.2132(5) -0.1512(4) 0.1296(4) 0.0691(16) Uani 1 1 d . . . . .
H01A H 0.2630 -0.1156 0.1137 0.083 Uiso 1 1 calc R U . . .
H01B H 0.1505 -0.1751 0.0877 0.083 Uiso 1 1 calc R U . . .
C01M C -0.0556(4) 0.3443(4) 0.1711(3) 0.0564(12) Uani 1 1 d . . . . .
H01C H 0.0013 0.4053 0.2051 0.068 Uiso 1 1 calc R U . . .
H01D H -0.0697 0.3116 0.2047 0.068 Uiso 1 1 calc R U . . .
C01N C 0.4470(3) 0.4173(3) 0.1787(3) 0.0418(9) Uani 1 1 d . . . . .
C01O C 0.0906(3) 0.4701(3) 0.0005(3) 0.0476(10) Uani 1 1 d . . . . .
H01O H 0.1017 0.5256 0.0373 0.057 Uiso 1 1 calc R U . . .
C01P C 0.1028(3) 0.1966(3) 0.1763(3) 0.0416(9) Uani 1 1 d . . . . .
C01Q C 0.4578(3) 0.6712(3) 0.3521(3) 0.0371(9) Uani 1 1 d . . . . .
HM H 0.4522 0.6929 0.4037 0.044 Uiso 1 1 calc R U . . .
HN H 0.3930 0.6256 0.3107 0.044 Uiso 1 1 calc R U . . .
C01R C 0.1636(4) 0.1610(4) 0.6521(3) 0.0520(12) Uani 1 1 d . . . . .
HO H 0.1613 0.1604 0.7013 0.062 Uiso 1 1 calc R U . . .
C01S C 0.1327(3) 0.3543(3) 0.1524(3) 0.0426(9) Uani 1 1 d . . . . .
C01T C -0.1539(5) -0.0595(5) 0.0409(5) 0.090(2) Uani 1 1 d . . . . .
H01E H -0.1122 -0.0305 0.0980 0.109 Uiso 0.55 1 calc R U P A 1
H01F H -0.2197 -0.0792 0.0381 0.109 Uiso 0.55 1 calc R U P A 1
H01G H -0.0996 -0.0502 0.0247 0.109 Uiso 0.45 1 calc R U P A 2
H01H H -0.1287 -0.0362 0.0996 0.109 Uiso 0.45 1 calc R U P A 2
C01U C 0.1211(3) 0.4183(3) 0.0283(3) 0.0417(9) Uani 1 1 d . . . . .
C01V C 0.3019(3) 0.4649(3) 0.1526(3) 0.0408(9) Uani 1 1 d . . . . .
C01W C 0.1747(4) -0.1233(3) 0.4332(3) 0.0540(12) Uani 1 1 d . . . . .
HP H 0.1188 -0.1390 0.3880 0.065 Uiso 1 1 calc R U . . .
HQ H 0.1756 -0.1798 0.4272 0.065 Uiso 1 1 calc R U . . .
C01X C 0.4177(3) 0.2753(3) 0.2024(3) 0.0415(9) Uani 1 1 d . . . . .
C01Y C 0.1635(4) -0.0867(4) 0.5095(4) 0.0671(15) Uani 1 1 d . . . . .
HR H 0.1456 -0.0411 0.5093 0.101 Uiso 1 1 calc R U . . .
HS H 0.2240 -0.0589 0.5546 0.101 Uiso 1 1 calc R U . . .
HT H 0.1137 -0.1362 0.5142 0.101 Uiso 1 1 calc R U . . .
C01Z C 0.2080(3) 0.3429(3) 0.1826(3) 0.0402(9) Uani 1 1 d . . . . .
C020 C 0.7847(3) 0.6123(3) 0.3679(3) 0.0421(10) Uani 1 1 d . . . . .
HU H 0.8062 0.6762 0.4008 0.051 Uiso 1 1 calc R U . . .
HV H 0.7602 0.6007 0.3113 0.051 Uiso 1 1 calc R U . . .
C021 C 0.2505(4) 0.2029(4) 0.6464(3) 0.0514(11) Uani 1 1 d . . . . .
HW H 0.3078 0.2307 0.6917 0.062 Uiso 1 1 calc R U . . .
C022 C 0.3866(3) 0.5105(3) 0.1418(3) 0.0434(10) Uani 1 1 d . . . . .
C023 C 0.6877(4) 0.6153(5) 0.1469(4) 0.0796(19) Uani 1 1 d . . . . .
H02A H 0.7450 0.6746 0.1850 0.096 Uiso 1 1 calc R U . . .
H02B H 0.7041 0.5678 0.1450 0.096 Uiso 1 1 calc R U . . .
C024 C 0.2658(3) -0.0564(3) 0.4297(3) 0.0474(11) Uani 1 1 d . . . . .
HX H 0.3217 -0.0371 0.4769 0.057 Uiso 1 1 calc R U . . .
HY H 0.2736 -0.0869 0.3816 0.057 Uiso 1 1 calc R U . . .
C025 C 0.0256(3) 0.2078(3) 0.1480(3) 0.0428(9) Uani 1 1 d . . . . .
C026 C 0.3529(3) 0.3029(3) 0.2108(3) 0.0394(9) Uani 1 1 d . . . . .
C027 C 0.5877(3) 0.2038(3) 0.4038(4) 0.0540(13) Uani 1 1 d . . . . .
HZ H 0.6337 0.2673 0.4434 0.065 Uiso 1 1 calc R U . . .
H1 H 0.5739 0.2021 0.3499 0.065 Uiso 1 1 calc R U . . .
C028 C 0.8695(3) 0.5983(4) 0.3852(3) 0.0519(12) Uani 1 1 d . . . . .
H2 H 0.8473 0.5332 0.3570 0.062 Uiso 1 1 calc R U . . .
H3 H 0.8990 0.6167 0.4431 0.062 Uiso 1 1 calc R U . . .
C029 C 0.3940(3) 0.1889(3) 0.1989(3) 0.0443(10) Uani 1 1 d . . . . .
C02A C 0.9440(4) 0.6535(4) 0.3589(5) 0.0747(19) Uani 1 1 d . . . . .
H4 H 0.9165 0.6318 0.3010 0.112 Uiso 1 1 calc R U . . .
H5 H 0.9995 0.6464 0.3741 0.112 Uiso 1 1 calc R U . . .
H6 H 0.9637 0.7176 0.3848 0.112 Uiso 1 1 calc R U . . .
C02B C 0.3365(4) 0.5933(4) 0.0826(4) 0.0628(14) Uani 1 1 d . . . . .
H02C H 0.3148 0.6170 0.1233 0.075 Uiso 1 1 calc R U . . .
H02D H 0.2812 0.5357 0.0395 0.075 Uiso 1 1 calc R U . . .
C02C C 0.0410(3) 0.2869(3) 0.1374(3) 0.0415(9) Uani 1 1 d . . . . .
C02D C 0.3762(4) 0.6618(4) 0.0489(4) 0.0669(15) Uani 1 1 d . . . . .
H02E H 0.4027 0.6390 0.0120 0.080 Uiso 1 1 calc R U . . .
H02F H 0.3227 0.6645 0.0171 0.080 Uiso 1 1 calc R U . . .
C02E C -0.0465(3) 0.1791(4) 0.3104(3) 0.0558(13) Uani 1 1 d . . . . .
H7 H -0.0175 0.1532 0.2784 0.067 Uiso 1 1 calc R U . . .
H8 H -0.0698 0.2111 0.2846 0.067 Uiso 1 1 calc R U . . .
C02F C 0.2114(4) -0.0105(4) 0.2031(4) 0.0577(13) Uani 1 1 d . . . . .
H02G H 0.1509 -0.0325 0.1593 0.069 Uiso 1 1 calc R U . . .
H02H H 0.2106 0.0236 0.2538 0.069 Uiso 1 1 calc R U . . .
C02G C 0.4317(5) 0.8374(4) 0.3945(4) 0.0674(15) Uani 1 1 d . . . . .
H9 H 0.3989 0.8701 0.3845 0.101 Uiso 1 1 calc R U . . .
H10 H 0.4949 0.8801 0.4376 0.101 Uiso 1 1 calc R U . . .
H11 H 0.3943 0.7910 0.4097 0.101 Uiso 1 1 calc R U . . .
C02H C -0.1388(4) 0.3528(4) 0.1349(3) 0.0548(12) Uani 1 1 d . . . . .
H02I H -0.1965 0.2917 0.1043 0.066 Uiso 1 1 calc R U . . .
H02J H -0.1266 0.3806 0.0976 0.066 Uiso 1 1 calc R U . . .
C02I C 0.6284(3) 0.1436(4) 0.4116(4) 0.0571(13) Uani 1 1 d . . . . .
H12 H 0.6505 0.1536 0.4680 0.069 Uiso 1 1 calc R U . . .
H13 H 0.6846 0.1620 0.3973 0.069 Uiso 1 1 calc R U . . .
C02J C -0.1289(5) 0.0929(4) 0.0481(4) 0.0756(19) Uani 1 1 d . . . . .
H02M H -0.0904 0.1030 0.0156 0.091 Uiso 0.45 1 calc R U P B 2
H02N H -0.1693 0.1197 0.0389 0.091 Uiso 0.45 1 calc R U P B 2
H02K H -0.1941 0.0789 0.0434 0.091 Uiso 0.55 1 calc R U P B 1
H02L H -0.1083 0.1306 0.0194 0.091 Uiso 0.55 1 calc R U P B 1
C02K C 0.1362(5) 0.6212(4) 0.5119(4) 0.0688(15) Uani 1 1 d . . . . .
H14 H 0.0739 0.6155 0.4874 0.083 Uiso 1 1 calc R U . . .
H15 H 0.1825 0.6610 0.4958 0.083 Uiso 1 1 calc R U . . .
C02L C 0.2212(4) -0.0892(4) 0.2063(4) 0.0596(13) Uani 1 1 d . . . . .
H02O H 0.2838 -0.0655 0.2482 0.072 Uiso 1 1 calc R U . . .
H02P H 0.1713 -0.1248 0.2221 0.072 Uiso 1 1 calc R U . . .
C02M C 0.2622(3) 0.0259(3) 0.4276(3) 0.0471(11) Uani 1 1 d . . . . .
H16 H 0.2043 0.0070 0.3825 0.057 Uiso 1 1 calc R U . . .
H17 H 0.2600 0.0598 0.4776 0.057 Uiso 1 1 calc R U . . .
C02N C -0.1280(4) 0.1048(4) 0.3150(4) 0.0596(13) Uani 1 1 d . . . . .
H18 H -0.1016 0.0837 0.3518 0.072 Uiso 1 1 calc R U . . .
H19 H -0.1637 0.1301 0.3379 0.072 Uiso 1 1 calc R U . . .
C02O C 0.1698(5) 0.6640(5) 0.6019(5) 0.086(2) Uani 1 1 d . . . . .
H20 H 0.1246 0.6242 0.6181 0.129 Uiso 1 1 calc R U . . .
H21 H 0.1735 0.7228 0.6195 0.129 Uiso 1 1 calc R U . . .
H22 H 0.2329 0.6726 0.6263 0.129 Uiso 1 1 calc R U . . .
C02P C 0.0580(4) 0.3099(4) -0.1068(4) 0.0653(14) Uani 1 1 d . . . . .
H02Q H 0.0466 0.2546 -0.1441 0.078 Uiso 1 1 calc R U . . .
C02Q C 0.5583(5) 0.0431(4) 0.3600(5) 0.0770(18) Uani 1 1 d . . . . .
H23 H 0.5920 0.0099 0.3672 0.092 Uiso 1 1 calc R U . . .
H24 H 0.5070 0.0234 0.3800 0.092 Uiso 1 1 calc R U . . .
C02R C 0.0288(4) 0.3616(4) -0.1335(3) 0.0635(14) Uani 1 1 d . . . . .
H02R H -0.0023 0.3423 -0.1889 0.076 Uiso 1 1 calc R U . . .
C02S C 0.1036(4) 0.3372(4) -0.0268(3) 0.0527(11) Uani 1 1 d . . . . .
H02S H 0.1232 0.3007 -0.0091 0.063 Uiso 1 1 calc R U . . .
C02T C -0.1559(5) 0.4107(6) 0.1990(4) 0.084(2) Uani 1 1 d . . . . .
H02T H -0.1679 0.3822 0.2359 0.101 Uiso 1 1 calc R U . . .
H02U H -0.0972 0.4710 0.2300 0.101 Uiso 1 1 calc R U . . .
C02U C 0.2235(6) -0.2307(5) 0.1334(5) 0.085(2) Uani 1 1 d . . . . .
H02V H 0.2181 -0.2676 0.0815 0.127 Uiso 1 1 calc R U . . .
H02W H 0.1731 -0.2677 0.1473 0.127 Uiso 1 1 calc R U . . .
H02X H 0.2859 -0.2078 0.1740 0.127 Uiso 1 1 calc R U . . .
C02V C -0.2386(6) 0.4235(6) 0.1671(4) 0.094(2) Uani 1 1 d . . . . .
H02Y H -0.2267 0.4533 0.1317 0.141 Uiso 1 1 calc R U . . .
H25 H -0.2451 0.4612 0.2116 0.141 Uiso 1 1 calc R U . . .
H26 H -0.2975 0.3643 0.1375 0.141 Uiso 1 1 calc R U . . .
C02W C 0.4506(5) 0.7546(4) 0.1076(4) 0.0720(16) Uani 1 1 d . . . . .
H02Z H 0.5072 0.7540 0.1368 0.086 Uiso 1 1 calc R U . . .
H27 H 0.4265 0.7774 0.1467 0.086 Uiso 1 1 calc R U . . .
C02X C 0.5143(8) 0.0161(6) 0.2755(6) 0.116(3) Uani 1 1 d . . . . .
H28 H 0.4646 -0.0481 0.2494 0.175 Uiso 1 1 calc R U . . .
H29 H 0.5627 0.0255 0.2527 0.175 Uiso 1 1 calc R U . . .
H30 H 0.4859 0.0527 0.2673 0.175 Uiso 1 1 calc R U . . .
C02Y C 0.0447(4) 0.4414(4) -0.0795(3) 0.0572(13) Uani 1 1 d . . . . .
H02 H 0.0238 0.4768 -0.0978 0.069 Uiso 1 1 calc R U . . .
C030 C 0.4365(7) 0.1110(6) 0.1083(5) 0.094(2) Uani 1 1 d . . . . .
H03A H 0.4396 0.1516 0.0817 0.113 Uiso 1 1 calc R U . . .
H03B H 0.3721 0.0561 0.0807 0.113 Uiso 1 1 calc R U . . .
C031 C 0.4793(7) 0.8178(6) 0.0666(6) 0.111(3) Uani 1 1 d . . . . .
H03C H 0.5023 0.7947 0.0274 0.167 Uiso 1 1 calc R U . . .
H03D H 0.5302 0.8787 0.1065 0.167 Uiso 1 1 calc R U . . .
H03E H 0.4240 0.8205 0.0398 0.167 Uiso 1 1 calc R U . . .
C032 C 0.6611(5) 0.6141(5) 0.0657(4) 0.086(2) Uani 1 1 d . . . . .
H03F H 0.7156 0.6239 0.0497 0.103 Uiso 1 1 calc R U . . .
H03G H 0.6068 0.5530 0.0275 0.103 Uiso 1 1 calc R U . . .
C033 C -0.1518(14) -0.1398(12) 0.0061(9) 0.082(4) Uani 0.55 1 d . . P C 1
H03H H -0.1944 -0.1874 0.0176 0.124 Uiso 0.55 1 calc R U P C 1
H03I H -0.0866 -0.1277 0.0283 0.124 Uiso 0.55 1 calc R U P C 1
H03J H -0.1728 -0.1598 -0.0517 0.124 Uiso 0.55 1 calc R U P C 1
C034 C -0.1960(5) 0.0250(5) 0.2368(5) 0.083(2) Uani 1 1 d . . . . .
H31 H -0.2225 0.0458 0.1998 0.100 Uiso 1 1 calc R U . . .
H32 H -0.1606 -0.0008 0.2139 0.100 Uiso 1 1 calc R U . . .
C035 C 0.6059(6) 0.5991(7) 0.1776(4) 0.097(3) Uani 1 1 d . . . . .
H03K H 0.6271 0.6014 0.2315 0.117 Uiso 1 1 calc R U . . .
H03L H 0.5906 0.6476 0.1815 0.117 Uiso 1 1 calc R U . . .
C036 C -0.1911(10) -0.0040(9) 0.0191(8) 0.066(3) Uani 0.45 1 d . . P C 2
H03M H -0.2187 -0.0297 -0.0398 0.079 Uiso 0.45 1 calc R U P C 2
H03N H -0.2445 -0.0130 0.0364 0.079 Uiso 0.45 1 calc R U P C 2
C037 C -0.2761(5) -0.0475(5) 0.2430(5) 0.091(2) Uani 1 1 d . . . . .
H33 H -0.3189 -0.0971 0.1900 0.136 Uiso 1 1 calc R U . . .
H34 H -0.3117 -0.0225 0.2656 0.136 Uiso 1 1 calc R U . . .
H35 H -0.2506 -0.0704 0.2777 0.136 Uiso 1 1 calc R U . . .
C038 C 0.6346(9) 0.6819(8) 0.0585(7) 0.132(4) Uani 1 1 d . . . . .
H03O H 0.6418 0.6916 0.0117 0.197 Uiso 1 1 calc R U . . .
H03P H 0.6764 0.7392 0.1064 0.197 Uiso 1 1 calc R U . . .
H03Q H 0.5682 0.6597 0.0527 0.197 Uiso 1 1 calc R U . . .
C3 C -0.1288(8) 0.0115(7) 0.0141(5) 0.050(2) Uani 0.55 1 d . . P C 1
H3A H -0.0636 0.0301 0.0159 0.060 Uiso 0.55 1 calc R U P C 1
H3B H -0.1714 -0.0177 -0.0428 0.060 Uiso 0.55 1 calc R U P C 1
C1 C 0.5112(9) 0.0857(8) 0.1057(7) 0.126(4) Uani 1 1 d . . . . .
H1A H 0.5023 0.0405 0.1277 0.152 Uiso 1 1 calc R U . . .
H1B H 0.5010 0.0563 0.0493 0.152 Uiso 1 1 calc R U . . .
C2 C 0.6117(9) 0.1630(9) 0.1501(9) 0.138(5) Uani 1 1 d . . . . .
H2A H 0.6253 0.1889 0.2076 0.166 Uiso 1 1 calc R U . . .
H2B H 0.6205 0.2111 0.1316 0.166 Uiso 1 1 calc R U . . .
C4 C 0.6811(12) 0.1302(13) 0.1363(14) 0.247(12) Uani 1 1 d . . . . .
H4A H 0.6959 0.1393 0.0915 0.371 Uiso 1 1 calc R U . . .
H4B H 0.6516 0.0657 0.1244 0.371 Uiso 1 1 calc R U . . .
H4C H 0.7400 0.1648 0.1844 0.371 Uiso 1 1 calc R U . . .
C7 C -0.2190(19) -0.1539(12) 0.0079(10) 0.114(9) Uani 0.45 1 d . . P C 2
H7A H -0.2617 -0.1743 -0.0467 0.171 Uiso 0.45 1 calc R U P C 2
H7B H -0.2567 -0.1666 0.0401 0.171 Uiso 0.45 1 calc R U P C 2
H7C H -0.1837 -0.1860 0.0076 0.171 Uiso 0.45 1 calc R U P C 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au00 P1 2.2221(10) . ?
Au00 Cl1 2.2789(11) . ?
Au1 P007 2.2232(11) . ?
Au1 Cl 2.2738(12) . ?
P1 C00Q 1.811(4) . ?
P1 C010 1.870(4) . ?
P1 C01I 1.846(4) . ?
S004 C00U 1.797(4) . ?
S004 C01E 1.801(4) . ?
S005 C011 1.814(4) . ?
S005 C019 1.798(4) . ?
S006 C00S 1.808(5) . ?
S006 C01P 1.780(5) . ?
P007 C01S 1.837(5) . ?
P007 C01U 1.803(5) . ?
P007 C01V 1.872(5) . ?
S009 C01N 1.790(5) . ?
S009 C01X 1.791(5) . ?
O00B C01A 1.430(5) . ?
O00B C01B 1.366(5) . ?
O00C C00T 1.380(5) . ?
O00C C02E 1.442(6) . ?
O00D C01M 1.456(6) . ?
O00D C02C 1.381(5) . ?
O00E C00W 1.368(5) . ?
O00E C01Q 1.433(5) . ?
O00F C00X 1.366(5) . ?
O00F C018 1.444(5) . ?
O00G C016 1.350(5) . ?
O00G C027 1.414(5) . ?
O00H C029 1.376(6) . ?
O00H C030 1.453(8) . ?
O00I C025 1.374(5) . ?
O00I C02J 1.435(7) . ?
O00J C022 1.360(6) . ?
O00J C02B 1.418(6) . ?
O00K C014 1.371(6) . ?
O00K C02F 1.433(6) . ?
O00L C01C 1.357(5) . ?
O00L C02M 1.415(5) . ?
C00M C00O 1.410(5) . ?
C00M C00R 1.370(6) . ?
C00M C011 1.385(6) . ?
C00N C00V 1.381(5) . ?
C00N C00Z 1.412(6) . ?
C00N C010 1.402(5) . ?
C00O C00Z 1.393(6) . ?
C00O C019 1.376(6) . ?
O00P C01J 1.361(6) . ?
O00P C035 1.307(9) . ?
C00Q C00Y 1.387(6) . ?
C00Q C017 1.397(6) . ?
C00R C00V 1.404(5) . ?
C00R C01E 1.392(5) . ?
C00S C014 1.401(7) . ?
C00S C01D 1.399(6) . ?
C00T C01B 1.437(6) . ?
C00T C01I 1.383(6) . ?
C00U C00V 1.392(6) . ?
C00U C016 1.401(6) . ?
C00W C00X 1.451(6) . ?
C00W C011 1.406(5) . ?
C00X C01E 1.409(6) . ?
C00Y H 0.9500 . ?
C00Y C021 1.373(7) . ?
C00Z C01I 1.390(5) . ?
C010 C01C 1.399(6) . ?
C012 HA 0.9900 . ?
C012 HB 0.9900 . ?
C012 C01G 1.523(7) . ?
C012 C01Q 1.520(5) . ?
C013 C015 1.376(6) . ?
C013 C01V 1.401(6) . ?
C013 C01Z 1.427(6) . ?
C014 C029 1.429(7) . ?
C015 C01N 1.381(6) . ?
C015 C026 1.415(6) . ?
C016 C01C 1.460(6) . ?
C017 HC 0.9500 . ?
C017 C01H 1.378(7) . ?
C018 HD 0.9900 . ?
C018 HE 0.9900 . ?
C018 C020 1.515(5) . ?
C019 C01B 1.421(5) . ?
C01A HF 0.9900 . ?
C01A HG 0.9900 . ?
C01A C01K 1.517(8) . ?
C01D C01F 1.395(6) . ?
C01D C026 1.381(6) . ?
C01F C01P 1.400(6) . ?
C01F C01Z 1.388(6) . ?
C01G HH 0.9900 . ?
C01G HI 0.9900 . ?
C01G C02G 1.506(8) . ?
C01H HJ 0.9500 . ?
C01H C01R 1.374(8) . ?
C01J C01N 1.396(7) . ?
C01J C022 1.427(7) . ?
C01K HK 0.9900 . ?
C01K HL 0.9900 . ?
C01K C02K 1.511(8) . ?
C01L H01A 0.9900 . ?
C01L H01B 0.9900 . ?
C01L C02L 1.500(9) . ?
C01L C02U 1.522(8) . ?
C01M H01C 0.9900 . ?
C01M H01D 0.9900 . ?
C01M C02H 1.495(7) . ?
C01O H01O 0.9500 . ?
C01O C01U 1.397(6) . ?
C01O C02Y 1.371(7) . ?
C01P C025 1.399(6) . ?
C01Q HM 0.9900 . ?
C01Q HN 0.9900 . ?
C01R HO 0.9500 . ?
C01R C021 1.383(7) . ?
C01S C01Z 1.385(6) . ?
C01S C02C 1.404(6) . ?
C01T H01E 0.9900 . ?
C01T H01F 0.9900 . ?
C01T H01G 0.9900 . ?
C01T H01H 0.9900 . ?
C01T C033 1.421(17) . ?
C01T C036 1.475(17) . ?
C01T C3 1.443(12) . ?
C01T C7 1.42(2) . ?
C01U C02S 1.391(7) . ?
C01V C022 1.413(6) . ?
C01W HP 0.9900 . ?
C01W HQ 0.9900 . ?
C01W C01Y 1.501(9) . ?
C01W C024 1.533(6) . ?
C01X C026 1.386(6) . ?
C01X C029 1.406(6) . ?
C01Y HR 0.9800 . ?
C01Y HS 0.9800 . ?
C01Y HT 0.9800 . ?
C020 HU 0.9900 . ?
C020 HV 0.9900 . ?
C020 C028 1.520(7) . ?
C021 HW 0.9500 . ?
C023 H02A 0.9900 . ?
C023 H02B 0.9900 . ?
C023 C032 1.502(10) . ?
C023 C035 1.557(10) . ?
C024 HX 0.9900 . ?
C024 HY 0.9900 . ?
C024 C02M 1.512(6) . ?
C025 C02C 1.414(6) . ?
C027 HZ 0.9900 . ?
C027 H1 0.9900 . ?
C027 C02I 1.517(7) . ?
C028 H2 0.9900 . ?
C028 H3 0.9900 . ?
C028 C02A 1.527(7) . ?
C02A H4 0.9800 . ?
C02A H5 0.9800 . ?
C02A H6 0.9800 . ?
C02B H02C 0.9900 . ?
C02B H02D 0.9900 . ?
C02B C02D 1.527(8) . ?
C02D H02E 0.9900 . ?
C02D H02F 0.9900 . ?
C02D C02W 1.472(9) . ?
C02E H7 0.9900 . ?
C02E H8 0.9900 . ?
C02E C02N 1.504(7) . ?
C02F H02G 0.9900 . ?
C02F H02H 0.9900 . ?
C02F C02L 1.500(7) . ?
C02G H9 0.9800 . ?
C02G H10 0.9800 . ?
C02G H11 0.9800 . ?
C02H H02I 0.9900 . ?
C02H H02J 0.9900 . ?
C02H C02T 1.524(9) . ?
C02I H12 0.9900 . ?
C02I H13 0.9900 . ?
C02I C02Q 1.520(9) . ?
C02J H02M 0.9900 . ?
C02J H02N 0.9900 . ?
C02J H02K 0.9900 . ?
C02J H02L 0.9900 . ?
C02J C036 1.450(14) . ?
C02J C3 1.415(12) . ?
C02K H14 0.9900 . ?
C02K H15 0.9900 . ?
C02K C02O 1.519(10) . ?
C02L H02O 0.9900 . ?
C02L H02P 0.9900 . ?
C02M H16 0.9900 . ?
C02M H17 0.9900 . ?
C02N H18 0.9900 . ?
C02N H19 0.9900 . ?
C02N C034 1.495(9) . ?
C02O H20 0.9800 . ?
C02O H21 0.9800 . ?
C02O H22 0.9800 . ?
C02P H02Q 0.9500 . ?
C02P C02R 1.374(9) . ?
C02P C02S 1.374(8) . ?
C02Q H23 0.9900 . ?
C02Q H24 0.9900 . ?
C02Q C02X 1.448(12) . ?
C02R H02R 0.9500 . ?
C02R C02Y 1.375(9) . ?
C02S H02S 0.9500 . ?
C02T H02T 0.9900 . ?
C02T H02U 0.9900 . ?
C02T C02V 1.518(9) . ?
C02U H02V 0.9800 . ?
C02U H02W 0.9800 . ?
C02U H02X 0.9800 . ?
C02V H02Y 0.9800 . ?
C02V H25 0.9800 . ?
C02V H26 0.9800 . ?
C02W H02Z 0.9900 . ?
C02W H27 0.9900 . ?
C02W C031 1.534(9) . ?
C02X H28 0.9800 . ?
C02X H29 0.9800 . ?
C02X H30 0.9800 . ?
C02Y H02 0.9500 . ?
C030 H03A 0.9900 . ?
C030 H03B 0.9900 . ?
C030 C1 1.501(12) . ?
C031 H03C 0.9800 . ?
C031 H03D 0.9800 . ?
C031 H03E 0.9800 . ?
C032 H03F 0.9900 . ?
C032 H03G 0.9900 . ?
C032 C038 1.484(13) . ?
C033 H03H 0.9800 . ?
C033 H03I 0.9800 . ?
C033 H03J 0.9800 . ?
C034 H31 0.9900 . ?
C034 H32 0.9900 . ?
C034 C037 1.492(9) . ?
C035 H03K 0.9900 . ?
C035 H03L 0.9900 . ?
C036 H03M 0.9900 . ?
C036 H03N 0.9900 . ?
C037 H33 0.9800 . ?
C037 H34 0.9800 . ?
C037 H35 0.9800 . ?
C038 H03O 0.9800 . ?
C038 H03P 0.9800 . ?
C038 H03Q 0.9800 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.494(17) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C4 1.541(14) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Au00 Cl1 177.92(5) . . ?
P007 Au1 Cl 174.54(5) . . ?
C00Q P1 Au00 112.60(13) . . ?
C00Q P1 C010 107.66(19) . . ?
C00Q P1 C01I 108.64(19) . . ?
C010 P1 Au00 117.03(14) . . ?
C01I P1 Au00 115.14(13) . . ?
C01I P1 C010 94.10(17) . . ?
C00U S004 C01E 93.27(18) . . ?
C019 S005 C011 93.17(18) . . ?
C01P S006 C00S 92.9(2) . . ?
C01S P007 Au1 110.84(16) . . ?
C01S P007 C01V 93.6(2) . . ?
C01U P007 Au1 116.71(15) . . ?
C01U P007 C01S 106.2(2) . . ?
C01U P007 C01V 109.7(2) . . ?
C01V P007 Au1 116.88(14) . . ?
C01N S009 C01X 92.1(2) . . ?
C01B O00B C01A 118.5(3) . . ?
C00T O00C C02E 113.7(3) . . ?
C02C O00D C01M 112.1(4) . . ?
C00W O00E C01Q 116.8(3) . . ?
C00X O00F C018 116.8(3) . . ?
C016 O00G C027 119.5(3) . . ?
C029 O00H C030 110.8(5) . . ?
C025 O00I C02J 116.5(4) . . ?
C022 O00J C02B 119.1(4) . . ?
C014 O00K C02F 117.9(4) . . ?
C01C O00L C02M 119.4(3) . . ?
C00R C00M C00O 119.9(4) . . ?
C00R C00M C011 123.6(3) . . ?
C011 C00M C00O 116.1(4) . . ?
C00V C00N C00Z 119.0(4) . . ?
C00V C00N C010 122.9(4) . . ?
C010 C00N C00Z 117.7(3) . . ?
C00Z C00O C00M 119.6(4) . . ?
C019 C00O C00M 116.1(3) . . ?
C019 C00O C00Z 123.9(4) . . ?
C035 O00P C01J 119.2(6) . . ?
C00Y C00Q P1 121.5(3) . . ?
C00Y C00Q C017 119.5(4) . . ?
C017 C00Q P1 119.0(3) . . ?
C00M C00R C00V 120.4(3) . . ?
C00M C00R C01E 123.2(4) . . ?
C01E C00R C00V 115.8(4) . . ?
C014 C00S S006 135.6(4) . . ?
C01D C00S S006 107.2(3) . . ?
C01D C00S C014 116.0(4) . . ?
O00C C00T C01B 118.6(4) . . ?
O00C C00T C01I 119.1(3) . . ?
C01I C00T C01B 122.3(3) . . ?
C00V C00U S004 107.6(3) . . ?
C00V C00U C016 116.2(3) . . ?
C016 C00U S004 136.1(3) . . ?
C00N C00V C00R 120.7(4) . . ?
C00N C00V C00U 123.3(4) . . ?
C00U C00V C00R 115.8(3) . . ?
O00E C00W C00X 113.3(3) . . ?
O00E C00W C011 125.7(4) . . ?
C011 C00W C00X 120.9(3) . . ?
O00F C00X C00W 113.2(3) . . ?
O00F C00X C01E 125.8(4) . . ?
C01E C00X C00W 121.0(3) . . ?
C00Q C00Y H 120.1 . . ?
C021 C00Y C00Q 119.7(4) . . ?
C021 C00Y H 120.1 . . ?
C00O C00Z C00N 120.3(3) . . ?
C01I C00Z C00N 118.2(4) . . ?
C01I C00Z C00O 121.0(4) . . ?
C00N C010 P1 104.6(3) . . ?
C01C C010 P1 139.8(3) . . ?
C01C C010 C00N 115.3(4) . . ?
C00M C011 S005 106.9(3) . . ?
C00M C011 C00W 115.7(4) . . ?
C00W C011 S005 137.2(3) . . ?
HA C012 HB 107.9 . . ?
C01G C012 HA 109.2 . . ?
C01G C012 HB 109.2 . . ?
C01Q C012 HA 109.2 . . ?
C01Q C012 HB 109.2 . . ?
C01Q C012 C01G 111.9(4) . . ?
C015 C013 C01V 122.7(4) . . ?
C015 C013 C01Z 118.4(4) . . ?
C01V C013 C01Z 117.7(4) . . ?
O00K C014 C00S 125.5(4) . . ?
O00K C014 C029 113.3(4) . . ?
C00S C014 C029 121.0(4) . . ?
C013 C015 C01N 122.5(4) . . ?
C013 C015 C026 120.9(4) . . ?
C01N C015 C026 114.8(4) . . ?
O00G C016 C00U 126.8(4) . . ?
O00G C016 C01C 112.8(3) . . ?
C00U C016 C01C 120.3(4) . . ?
C00Q C017 HC 120.0 . . ?
C01H C017 C00Q 119.9(4) . . ?
C01H C017 HC 120.0 . . ?
O00F C018 HD 110.2 . . ?
O00F C018 HE 110.2 . . ?
O00F C018 C020 107.5(3) . . ?
HD C018 HE 108.5 . . ?
C020 C018 HD 110.2 . . ?
C020 C018 HE 110.2 . . ?
C00O C019 S005 107.7(3) . . ?
C00O C019 C01B 116.2(4) . . ?
C01B C019 S005 135.8(3) . . ?
O00B C01A HF 109.4 . . ?
O00B C01A HG 109.4 . . ?
O00B C01A C01K 111.2(4) . . ?
HF C01A HG 108.0 . . ?
C01K C01A HF 109.4 . . ?
C01K C01A HG 109.4 . . ?
O00B C01B C00T 115.7(3) . . ?
O00B C01B C019 124.7(4) . . ?
C019 C01B C00T 119.5(4) . . ?
O00L C01C C010 127.1(4) . . ?
O00L C01C C016 111.0(4) . . ?
C010 C01C C016 121.9(4) . . ?
C01F C01D C00S 116.0(4) . . ?
C026 C01D C00S 122.9(4) . . ?
C026 C01D C01F 118.9(4) . . ?
C00R C01E S004 107.5(3) . . ?
C00R C01E C00X 115.5(4) . . ?
C00X C01E S004 136.9(3) . . ?
C01D C01F C01P 115.0(4) . . ?
C01Z C01F C01D 121.3(4) . . ?
C01Z C01F C01P 121.3(4) . . ?
C012 C01G HH 108.7 . . ?
C012 C01G HI 108.7 . . ?
HH C01G HI 107.6 . . ?
C02G C01G C012 114.2(4) . . ?
C02G C01G HH 108.7 . . ?
C02G C01G HI 108.7 . . ?
C017 C01H HJ 119.9 . . ?
C01R C01H C017 120.2(4) . . ?
C01R C01H HJ 119.9 . . ?
C00T C01I P1 137.3(3) . . ?
C00T C01I C00Z 117.1(4) . . ?
C00Z C01I P1 105.4(3) . . ?
O00P C01J C01N 119.6(4) . . ?
O00P C01J C022 118.7(4) . . ?
C01N C01J C022 121.0(4) . . ?
C01A C01K HK 109.1 . . ?
C01A C01K HL 109.1 . . ?
HK C01K HL 107.8 . . ?
C02K C01K C01A 112.7(5) . . ?
C02K C01K HK 109.1 . . ?
C02K C01K HL 109.1 . . ?
H01A C01L H01B 107.6 . . ?
C02L C01L H01A 108.7 . . ?
C02L C01L H01B 108.7 . . ?
C02L C01L C02U 114.2(5) . . ?
C02U C01L H01A 108.7 . . ?
C02U C01L H01B 108.7 . . ?
O00D C01M H01C 109.8 . . ?
O00D C01M H01D 109.8 . . ?
O00D C01M C02H 109.3(4) . . ?
H01C C01M H01D 108.3 . . ?
C02H C01M H01C 109.8 . . ?
C02H C01M H01D 109.8 . . ?
C015 C01N S009 109.1(3) . . ?
C015 C01N C01J 116.8(4) . . ?
C01J C01N S009 133.7(4) . . ?
C01U C01O H01O 119.8 . . ?
C02Y C01O H01O 119.8 . . ?
C02Y C01O C01U 120.4(5) . . ?
C01F C01P S006 108.5(3) . . ?
C025 C01P S006 133.1(4) . . ?
C025 C01P C01F 117.7(4) . . ?
O00E C01Q C012 108.3(3) . . ?
O00E C01Q HM 110.0 . . ?
O00E C01Q HN 110.0 . . ?
C012 C01Q HM 110.0 . . ?
C012 C01Q HN 110.0 . . ?
HM C01Q HN 108.4 . . ?
C01H C01R HO 120.1 . . ?
C01H C01R C021 119.8(5) . . ?
C021 C01R HO 120.1 . . ?
C01Z C01S P007 106.5(3) . . ?
C01Z C01S C02C 117.2(4) . . ?
C02C C01S P007 135.9(3) . . ?
H01E C01T H01F 106.4 . . ?
H01G C01T H01H 107.3 . . ?
C033 C01T H01E 106.3 . . ?
C033 C01T H01F 106.3 . . ?
C033 C01T C3 124.1(10) . . ?
C036 C01T H01G 108.1 . . ?
C036 C01T H01H 108.1 . . ?
C3 C01T H01E 106.3 . . ?
C3 C01T H01F 106.3 . . ?
C7 C01T H01G 108.1 . . ?
C7 C01T H01H 108.1 . . ?
C7 C01T C036 116.8(12) . . ?
C01O C01U P007 121.2(4) . . ?
C02S C01U P007 120.2(4) . . ?
C02S C01U C01O 118.6(4) . . ?
C013 C01V P007 104.5(3) . . ?
C013 C01V C022 115.4(4) . . ?
C022 C01V P007 139.9(3) . . ?
HP C01W HQ 107.8 . . ?
C01Y C01W HP 109.0 . . ?
C01Y C01W HQ 109.0 . . ?
C01Y C01W C024 113.1(5) . . ?
C024 C01W HP 109.0 . . ?
C024 C01W HQ 109.0 . . ?
C026 C01X S009 108.7(3) . . ?
C026 C01X C029 116.7(4) . . ?
C029 C01X S009 133.9(4) . . ?
C01W C01Y HR 109.5 . . ?
C01W C01Y HS 109.5 . . ?
C01W C01Y HT 109.5 . . ?
HR C01Y HS 109.5 . . ?
HR C01Y HT 109.5 . . ?
HS C01Y HT 109.5 . . ?
C01F C01Z C013 119.9(4) . . ?
C01S C01Z C013 116.8(4) . . ?
C01S C01Z C01F 121.9(4) . . ?
C018 C020 HU 109.1 . . ?
C018 C020 HV 109.1 . . ?
C018 C020 C028 112.6(4) . . ?
HU C020 HV 107.8 . . ?
C028 C020 HU 109.1 . . ?
C028 C020 HV 109.1 . . ?
C00Y C021 C01R 120.7(5) . . ?
C00Y C021 HW 119.6 . . ?
C01R C021 HW 119.6 . . ?
O00J C022 C01J 112.7(4) . . ?
O00J C022 C01V 126.2(4) . . ?
C01V C022 C01J 121.1(4) . . ?
H02A C023 H02B 107.8 . . ?
C032 C023 H02A 109.1 . . ?
C032 C023 H02B 109.1 . . ?
C032 C023 C035 112.6(6) . . ?
C035 C023 H02A 109.1 . . ?
C035 C023 H02B 109.1 . . ?
C01W C024 HX 109.4 . . ?
C01W C024 HY 109.4 . . ?
HX C024 HY 108.0 . . ?
C02M C024 C01W 111.2(4) . . ?
C02M C024 HX 109.4 . . ?
C02M C024 HY 109.4 . . ?
O00I C025 C01P 119.6(4) . . ?
O00I C025 C02C 120.3(4) . . ?
C01P C025 C02C 120.2(4) . . ?
C01D C026 C015 120.6(4) . . ?
C01D C026 C01X 122.1(4) . . ?
C01X C026 C015 114.9(4) . . ?
O00G C027 HZ 110.4 . . ?
O00G C027 H1 110.4 . . ?
O00G C027 C02I 106.8(4) . . ?
HZ C027 H1 108.6 . . ?
C02I C027 HZ 110.4 . . ?
C02I C027 H1 110.4 . . ?
C020 C028 H2 109.4 . . ?
C020 C028 H3 109.4 . . ?
C020 C028 C02A 111.3(4) . . ?
H2 C028 H3 108.0 . . ?
C02A C028 H2 109.4 . . ?
C02A C028 H3 109.4 . . ?
O00H C029 C014 118.6(4) . . ?
O00H C029 C01X 120.3(4) . . ?
C01X C029 C014 121.1(4) . . ?
C028 C02A H4 109.5 . . ?
C028 C02A H5 109.5 . . ?
C028 C02A H6 109.5 . . ?
H4 C02A H5 109.5 . . ?
H4 C02A H6 109.5 . . ?
H5 C02A H6 109.5 . . ?
O00J C02B H02C 109.9 . . ?
O00J C02B H02D 109.9 . . ?
O00J C02B C02D 108.7(4) . . ?
H02C C02B H02D 108.3 . . ?
C02D C02B H02C 109.9 . . ?
C02D C02B H02D 109.9 . . ?
O00D C02C C01S 119.8(4) . . ?
O00D C02C C025 118.8(4) . . ?
C01S C02C C025 121.3(4) . . ?
C02B C02D H02E 108.3 . . ?
C02B C02D H02F 108.3 . . ?
H02E C02D H02F 107.4 . . ?
C02W C02D C02B 116.1(6) . . ?
C02W C02D H02E 108.3 . . ?
C02W C02D H02F 108.3 . . ?
O00C C02E H7 110.0 . . ?
O00C C02E H8 110.0 . . ?
O00C C02E C02N 108.3(4) . . ?
H7 C02E H8 108.4 . . ?
C02N C02E H7 110.0 . . ?
C02N C02E H8 110.0 . . ?
O00K C02F H02G 110.0 . . ?
O00K C02F H02H 110.0 . . ?
O00K C02F C02L 108.6(4) . . ?
H02G C02F H02H 108.3 . . ?
C02L C02F H02G 110.0 . . ?
C02L C02F H02H 110.0 . . ?
C01G C02G H9 109.5 . . ?
C01G C02G H10 109.5 . . ?
C01G C02G H11 109.5 . . ?
H9 C02G H10 109.5 . . ?
H9 C02G H11 109.5 . . ?
H10 C02G H11 109.5 . . ?
C01M C02H H02I 109.4 . . ?
C01M C02H H02J 109.4 . . ?
C01M C02H C02T 111.0(5) . . ?
H02I C02H H02J 108.0 . . ?
C02T C02H H02I 109.4 . . ?
C02T C02H H02J 109.4 . . ?
C027 C02I H12 108.7 . . ?
C027 C02I H13 108.7 . . ?
C027 C02I C02Q 114.1(5) . . ?
H12 C02I H13 107.6 . . ?
C02Q C02I H12 108.7 . . ?
C02Q C02I H13 108.7 . . ?
O00I C02J H02M 108.1 . . ?
O00I C02J H02N 108.1 . . ?
O00I C02J H02K 109.8 . . ?
O00I C02J H02L 109.8 . . ?
O00I C02J C036 116.6(7) . . ?
H02M C02J H02N 107.3 . . ?
H02K C02J H02L 108.3 . . ?
C036 C02J H02M 108.1 . . ?
C036 C02J H02N 108.1 . . ?
C3 C02J O00I 109.2(6) . . ?
C3 C02J H02K 109.8 . . ?
C3 C02J H02L 109.8 . . ?
C01K C02K H14 109.4 . . ?
C01K C02K H15 109.4 . . ?
C01K C02K C02O 111.3(6) . . ?
H14 C02K H15 108.0 . . ?
C02O C02K H14 109.4 . . ?
C02O C02K H15 109.4 . . ?
C01L C02L C02F 114.6(5) . . ?
C01L C02L H02O 108.6 . . ?
C01L C02L H02P 108.6 . . ?
C02F C02L H02O 108.6 . . ?
C02F C02L H02P 108.6 . . ?
H02O C02L H02P 107.6 . . ?
O00L C02M C024 108.3(4) . . ?
O00L C02M H16 110.0 . . ?
O00L C02M H17 110.0 . . ?
C024 C02M H16 110.0 . . ?
C024 C02M H17 110.0 . . ?
H16 C02M H17 108.4 . . ?
C02E C02N H18 108.7 . . ?
C02E C02N H19 108.7 . . ?
H18 C02N H19 107.6 . . ?
C034 C02N C02E 114.4(5) . . ?
C034 C02N H18 108.7 . . ?
C034 C02N H19 108.7 . . ?
C02K C02O H20 109.5 . . ?
C02K C02O H21 109.5 . . ?
C02K C02O H22 109.5 . . ?
H20 C02O H21 109.5 . . ?
H20 C02O H22 109.5 . . ?
H21 C02O H22 109.5 . . ?
C02R C02P H02Q 119.6 . . ?
C02R C02P C02S 120.8(5) . . ?
C02S C02P H02Q 119.6 . . ?
C02I C02Q H23 108.1 . . ?
C02I C02Q H24 108.1 . . ?
H23 C02Q H24 107.3 . . ?
C02X C02Q C02I 116.6(6) . . ?
C02X C02Q H23 108.1 . . ?
C02X C02Q H24 108.1 . . ?
C02P C02R H02R 120.2 . . ?
C02P C02R C02Y 119.6(5) . . ?
C02Y C02R H02R 120.2 . . ?
C01U C02S H02S 119.9 . . ?
C02P C02S C01U 120.1(5) . . ?
C02P C02S H02S 119.9 . . ?
C02H C02T H02T 108.7 . . ?
C02H C02T H02U 108.7 . . ?
H02T C02T H02U 107.6 . . ?
C02V C02T C02H 114.3(5) . . ?
C02V C02T H02T 108.7 . . ?
C02V C02T H02U 108.7 . . ?
C01L C02U H02V 109.5 . . ?
C01L C02U H02W 109.5 . . ?
C01L C02U H02X 109.5 . . ?
H02V C02U H02W 109.5 . . ?
H02V C02U H02X 109.5 . . ?
H02W C02U H02X 109.5 . . ?
C02T C02V H02Y 109.5 . . ?
C02T C02V H25 109.5 . . ?
C02T C02V H26 109.5 . . ?
H02Y C02V H25 109.5 . . ?
H02Y C02V H26 109.5 . . ?
H25 C02V H26 109.5 . . ?
C02D C02W H02Z 109.5 . . ?
C02D C02W H27 109.5 . . ?
C02D C02W C031 110.8(6) . . ?
H02Z C02W H27 108.1 . . ?
C031 C02W H02Z 109.5 . . ?
C031 C02W H27 109.5 . . ?
C02Q C02X H28 109.5 . . ?
C02Q C02X H29 109.5 . . ?
C02Q C02X H30 109.5 . . ?
H28 C02X H29 109.5 . . ?
H28 C02X H30 109.5 . . ?
H29 C02X H30 109.5 . . ?
C01O C02Y C02R 120.5(5) . . ?
C01O C02Y H02 119.7 . . ?
C02R C02Y H02 119.7 . . ?
O00H C030 H03A 110.2 . . ?
O00H C030 H03B 110.2 . . ?
O00H C030 C1 107.4(8) . . ?
H03A C030 H03B 108.5 . . ?
C1 C030 H03A 110.2 . . ?
C1 C030 H03B 110.2 . . ?
C02W C031 H03C 109.5 . . ?
C02W C031 H03D 109.5 . . ?
C02W C031 H03E 109.5 . . ?
H03C C031 H03D 109.5 . . ?
H03C C031 H03E 109.5 . . ?
H03D C031 H03E 109.5 . . ?
C023 C032 H03F 108.3 . . ?
C023 C032 H03G 108.3 . . ?
H03F C032 H03G 107.4 . . ?
C038 C032 C023 115.8(7) . . ?
C038 C032 H03F 108.3 . . ?
C038 C032 H03G 108.3 . . ?
C01T C033 H03H 109.5 . . ?
C01T C033 H03I 109.5 . . ?
C01T C033 H03J 109.5 . . ?
H03H C033 H03I 109.5 . . ?
H03H C033 H03J 109.5 . . ?
H03I C033 H03J 109.5 . . ?
C02N C034 H31 108.9 . . ?
C02N C034 H32 108.9 . . ?
H31 C034 H32 107.7 . . ?
C037 C034 C02N 113.3(7) . . ?
C037 C034 H31 108.9 . . ?
C037 C034 H32 108.9 . . ?
O00P C035 C023 110.5(7) . . ?
O00P C035 H03K 109.6 . . ?
O00P C035 H03L 109.6 . . ?
C023 C035 H03K 109.6 . . ?
C023 C035 H03L 109.6 . . ?
H03K C035 H03L 108.1 . . ?
C01T C036 H03M 107.2 . . ?
C01T C036 H03N 107.2 . . ?
C02J C036 C01T 120.6(10) . . ?
C02J C036 H03M 107.2 . . ?
C02J C036 H03N 107.2 . . ?
H03M C036 H03N 106.8 . . ?
C034 C037 H33 109.5 . . ?
C034 C037 H34 109.5 . . ?
C034 C037 H35 109.5 . . ?
H33 C037 H34 109.5 . . ?
H33 C037 H35 109.5 . . ?
H34 C037 H35 109.5 . . ?
C032 C038 H03O 109.5 . . ?
C032 C038 H03P 109.5 . . ?
C032 C038 H03Q 109.5 . . ?
H03O C038 H03P 109.5 . . ?
H03O C038 H03Q 109.5 . . ?
H03P C038 H03Q 109.5 . . ?
C01T C3 H3A 105.9 . . ?
C01T C3 H3B 105.9 . . ?
C02J C3 C01T 125.5(9) . . ?
C02J C3 H3A 105.9 . . ?
C02J C3 H3B 105.9 . . ?
H3A C3 H3B 106.3 . . ?
C030 C1 H1A 108.5 . . ?
C030 C1 H1B 108.5 . . ?
H1A C1 H1B 107.5 . . ?
C2 C1 C030 114.9(8) . . ?
C2 C1 H1A 108.5 . . ?
C2 C1 H1B 108.5 . . ?
C1 C2 H2A 109.7 . . ?
C1 C2 H2B 109.7 . . ?
C1 C2 C4 110.0(12) . . ?
H2A C2 H2B 108.2 . . ?
C4 C2 H2A 109.7 . . ?
C4 C2 H2B 109.7 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C01T C7 H7A 109.5 . . ?
C01T C7 H7B 109.5 . . ?
C01T C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Au00 P1 C00Q C00Y 144.3(3) . . . . ?
Au00 P1 C00Q C017 -36.8(4) . . . . ?
Au00 P1 C010 C00N 122.7(3) . . . . ?
Au00 P1 C010 C01C -50.4(5) . . . . ?
Au00 P1 C01I C00T 49.9(5) . . . . ?
Au00 P1 C01I C00Z -124.6(3) . . . . ?
Au1 P007 C01S C01Z -111.8(3) . . . . ?
Au1 P007 C01S C02C 75.1(5) . . . . ?
Au1 P007 C01U C01O 13.8(4) . . . . ?
Au1 P007 C01U C02S -166.6(3) . . . . ?
Au1 P007 C01V C013 107.5(3) . . . . ?
Au1 P007 C01V C022 -78.0(6) . . . . ?
P1 C00Q C00Y C021 -177.9(4) . . . . ?
P1 C00Q C017 C01H 179.8(4) . . . . ?
P1 C010 C01C O00L -7.4(8) . . . . ?
P1 C010 C01C C016 171.9(4) . . . . ?
S004 C00U C00V C00N 175.4(3) . . . . ?
S004 C00U C00V C00R 0.8(5) . . . . ?
S004 C00U C016 O00G 7.5(8) . . . . ?
S004 C00U C016 C01C -173.4(4) . . . . ?
S005 C019 C01B O00B -2.8(7) . . . . ?
S005 C019 C01B C00T 173.4(4) . . . . ?
S006 C00S C014 O00K -12.6(8) . . . . ?
S006 C00S C014 C029 161.5(4) . . . . ?
S006 C00S C01D C01F -2.9(5) . . . . ?
S006 C00S C01D C026 -165.7(4) . . . . ?
S006 C01P C025 O00I 13.1(7) . . . . ?
S006 C01P C025 C02C -166.8(4) . . . . ?
P007 C01S C01Z C013 -7.3(5) . . . . ?
P007 C01S C01Z C01F -173.9(4) . . . . ?
P007 C01S C02C O00D -7.9(8) . . . . ?
P007 C01S C02C C025 168.7(4) . . . . ?
P007 C01U C02S C02P -179.0(4) . . . . ?
P007 C01V C022 O00J 8.7(9) . . . . ?
P007 C01V C022 C01J -168.8(4) . . . . ?
S009 C01X C026 C015 5.2(5) . . . . ?
S009 C01X C026 C01D 167.6(4) . . . . ?
S009 C01X C029 O00H 11.7(7) . . . . ?
S009 C01X C029 C014 -165.5(4) . . . . ?
O00B C01A C01K C02K -170.4(4) . . . . ?
O00C C00T C01B O00B -4.6(6) . . . . ?
O00C C00T C01B C019 178.9(4) . . . . ?
O00C C00T C01I P1 8.5(7) . . . . ?
O00C C00T C01I C00Z -177.4(4) . . . . ?
O00C C02E C02N C034 -167.8(5) . . . . ?
O00D C01M C02H C02T -175.3(5) . . . . ?
O00E C00W C00X O00F 0.1(5) . . . . ?
O00E C00W C00X C01E -177.5(4) . . . . ?
O00E C00W C011 S005 5.9(7) . . . . ?
O00E C00W C011 C00M 179.7(4) . . . . ?
O00F C00X C01E S004 -4.3(7) . . . . ?
O00F C00X C01E C00R 179.8(4) . . . . ?
O00F C018 C020 C028 178.0(4) . . . . ?
O00G C016 C01C O00L -2.3(5) . . . . ?
O00G C016 C01C C010 178.3(4) . . . . ?
O00G C027 C02I C02Q 53.1(7) . . . . ?
O00H C030 C1 C2 -56.2(11) . . . . ?
O00I C025 C02C O00D -1.2(7) . . . . ?
O00I C025 C02C C01S -177.9(4) . . . . ?
O00I C02J C036 C01T -43.7(17) . . . . ?
O00I C02J C3 C01T 58.8(11) . . . . ?
O00J C02B C02D C02W -67.5(8) . . . . ?
O00K C014 C029 O00H -1.7(6) . . . . ?
O00K C014 C029 C01X 175.6(4) . . . . ?
O00K C02F C02L C01L -65.5(7) . . . . ?
C00M C00O C00Z C00N -0.8(6) . . . . ?
C00M C00O C00Z C01I -172.5(4) . . . . ?
C00M C00O C019 S005 -1.8(5) . . . . ?
C00M C00O C019 C01B 174.3(4) . . . . ?
C00M C00R C00V C00N -1.8(6) . . . . ?
C00M C00R C00V C00U 172.9(4) . . . . ?
C00M C00R C01E S004 -174.1(3) . . . . ?
C00M C00R C01E C00X 3.0(6) . . . . ?
C00N C00Z C01I P1 2.1(5) . . . . ?
C00N C00Z C01I C00T -173.8(4) . . . . ?
C00N C010 C01C O00L 179.9(4) . . . . ?
C00N C010 C01C C016 -0.8(6) . . . . ?
C00O C00M C00R C00V 1.2(6) . . . . ?
C00O C00M C00R C01E 171.9(4) . . . . ?
C00O C00M C011 S005 1.0(5) . . . . ?
C00O C00M C011 C00W -174.6(4) . . . . ?
C00O C00Z C01I P1 174.0(3) . . . . ?
C00O C00Z C01I C00T -1.8(6) . . . . ?
C00O C019 C01B O00B -177.4(4) . . . . ?
C00O C019 C01B C00T -1.2(6) . . . . ?
O00P C01J C01N S009 -3.0(8) . . . . ?
O00P C01J C01N C015 -174.8(4) . . . . ?
O00P C01J C022 O00J -9.0(7) . . . . ?
O00P C01J C022 C01V 168.8(5) . . . . ?
C00Q P1 C010 C00N -109.3(3) . . . . ?
C00Q P1 C010 C01C 77.6(5) . . . . ?
C00Q P1 C01I C00T -77.4(5) . . . . ?
C00Q P1 C01I C00Z 108.1(3) . . . . ?
C00Q C00Y C021 C01R -2.9(8) . . . . ?
C00Q C017 C01H C01R -0.9(7) . . . . ?
C00R C00M C00O C00Z 0.1(6) . . . . ?
C00R C00M C00O C019 -172.5(4) . . . . ?
C00R C00M C011 S005 173.8(3) . . . . ?
C00R C00M C011 C00W -1.8(6) . . . . ?
C00S S006 C01P C01F -4.1(3) . . . . ?
C00S S006 C01P C025 166.3(5) . . . . ?
C00S C014 C029 O00H -176.5(4) . . . . ?
C00S C014 C029 C01X 0.8(7) . . . . ?
C00S C01D C01F C01P -0.2(6) . . . . ?
C00S C01D C01F C01Z -163.0(4) . . . . ?
C00S C01D C026 C015 161.7(4) . . . . ?
C00S C01D C026 C01X 0.2(7) . . . . ?
C00T O00C C02E C02N 156.7(4) . . . . ?
C00U S004 C01E C00R 2.9(3) . . . . ?
C00U S004 C01E C00X -173.2(5) . . . . ?
C00U C016 C01C O00L 178.5(4) . . . . ?
C00U C016 C01C C010 -0.9(7) . . . . ?
C00V C00N C00Z C00O 0.2(6) . . . . ?
C00V C00N C00Z C01I 172.1(4) . . . . ?
C00V C00N C010 P1 -173.6(3) . . . . ?
C00V C00N C010 C01C 1.5(6) . . . . ?
C00V C00R C01E S004 -3.1(5) . . . . ?
C00V C00R C01E C00X 174.0(4) . . . . ?
C00V C00U C016 O00G -177.2(4) . . . . ?
C00V C00U C016 C01C 1.8(6) . . . . ?
C00W O00E C01Q C012 -179.8(4) . . . . ?
C00W C00X C01E S004 173.0(3) . . . . ?
C00W C00X C01E C00R -2.9(6) . . . . ?
C00X O00F C018 C020 -179.1(4) . . . . ?
C00X C00W C011 S005 -172.0(3) . . . . ?
C00X C00W C011 C00M 1.8(6) . . . . ?
C00Y C00Q C017 C01H -1.4(7) . . . . ?
C00Z C00N C00V C00R 1.1(6) . . . . ?
C00Z C00N C00V C00U -173.2(4) . . . . ?
C00Z C00N C010 P1 -0.9(5) . . . . ?
C00Z C00N C010 C01C 174.2(4) . . . . ?
C00Z C00O C019 S005 -174.0(3) . . . . ?
C00Z C00O C019 C01B 2.0(6) . . . . ?
C010 P1 C00Q C00Y 13.9(4) . . . . ?
C010 P1 C00Q C017 -167.3(3) . . . . ?
C010 P1 C01I C00T 172.4(5) . . . . ?
C010 P1 C01I C00Z -2.1(3) . . . . ?
C010 C00N C00V C00R 173.7(4) . . . . ?
C010 C00N C00V C00U -0.6(7) . . . . ?
C010 C00N C00Z C00O -172.8(4) . . . . ?
C010 C00N C00Z C01I -0.8(6) . . . . ?
C011 S005 C019 C00O 1.9(3) . . . . ?
C011 S005 C019 C01B -173.0(5) . . . . ?
C011 C00M C00O C00Z 173.1(4) . . . . ?
C011 C00M C00O C019 0.5(6) . . . . ?
C011 C00M C00R C00V -171.3(4) . . . . ?
C011 C00M C00R C01E -0.6(7) . . . . ?
C011 C00W C00X O00F 178.2(4) . . . . ?
C011 C00W C00X C01E 0.6(6) . . . . ?
C013 C015 C01N S009 -166.9(4) . . . . ?
C013 C015 C01N C01J 6.8(7) . . . . ?
C013 C015 C026 C01D 0.3(7) . . . . ?
C013 C015 C026 C01X 163.0(4) . . . . ?
C013 C01V C022 O00J -177.1(4) . . . . ?
C013 C01V C022 C01J 5.4(7) . . . . ?
C014 O00K C02F C02L -168.5(4) . . . . ?
C014 C00S C01D C01F 166.9(4) . . . . ?
C014 C00S C01D C026 4.0(6) . . . . ?
C015 C013 C01V P007 173.2(4) . . . . ?
C015 C013 C01V C022 -2.9(7) . . . . ?
C015 C013 C01Z C01F -0.2(7) . . . . ?
C015 C013 C01Z C01S -167.1(4) . . . . ?
C016 O00G C027 C02I 178.1(5) . . . . ?
C016 C00U C00V C00N -1.2(6) . . . . ?
C016 C00U C00V C00R -175.7(4) . . . . ?
C017 C00Q C00Y C021 3.3(7) . . . . ?
C017 C01H C01R C021 1.4(8) . . . . ?
C018 O00F C00X C00W 172.3(3) . . . . ?
C018 O00F C00X C01E -10.3(6) . . . . ?
C018 C020 C028 C02A 173.7(5) . . . . ?
C019 S005 C011 C00M -1.7(3) . . . . ?
C019 S005 C011 C00W 172.5(5) . . . . ?
C019 C00O C00Z C00N 171.2(4) . . . . ?
C019 C00O C00Z C01I -0.5(7) . . . . ?
C01A O00B C01B C00T 148.0(4) . . . . ?
C01A O00B C01B C019 -35.6(6) . . . . ?
C01A C01K C02K C02O 179.0(5) . . . . ?
C01B O00B C01A C01K -67.2(5) . . . . ?
C01B C00T C01I P1 -171.4(4) . . . . ?
C01B C00T C01I C00Z 2.7(6) . . . . ?
C01C O00L C02M C024 -176.9(4) . . . . ?
C01D C00S C014 O00K -178.6(4) . . . . ?
C01D C00S C014 C029 -4.5(6) . . . . ?
C01D C01F C01P S006 3.3(5) . . . . ?
C01D C01F C01P C025 -168.9(4) . . . . ?
C01D C01F C01Z C013 -0.1(7) . . . . ?
C01D C01F C01Z C01S 166.0(4) . . . . ?
C01E S004 C00U C00V -2.1(3) . . . . ?
C01E S004 C00U C016 173.4(5) . . . . ?
C01E C00R C00V C00N -173.2(4) . . . . ?
C01E C00R C00V C00U 1.6(6) . . . . ?
C01F C01D C026 C015 -0.7(7) . . . . ?
C01F C01D C026 C01X -162.1(4) . . . . ?
C01F C01P C025 O00I -177.2(4) . . . . ?
C01F C01P C025 C02C 3.0(7) . . . . ?
C01G C012 C01Q O00E 176.7(4) . . . . ?
C01H C01R C021 C00Y 0.5(8) . . . . ?
C01I P1 C00Q C00Y -86.9(4) . . . . ?
C01I P1 C00Q C017 91.9(4) . . . . ?
C01I P1 C010 C00N 1.7(3) . . . . ?
C01I P1 C010 C01C -171.4(5) . . . . ?
C01I C00T C01B O00B 175.3(4) . . . . ?
C01I C00T C01B C019 -1.2(6) . . . . ?
C01J O00P C035 C023 166.8(5) . . . . ?
C01M O00D C02C C01S -89.2(5) . . . . ?
C01M O00D C02C C025 94.1(5) . . . . ?
C01M C02H C02T C02V 179.3(7) . . . . ?
C01N S009 C01X C026 -5.3(3) . . . . ?
C01N S009 C01X C029 164.4(5) . . . . ?
C01N C015 C026 C01D -164.9(4) . . . . ?
C01N C015 C026 C01X -2.2(6) . . . . ?
C01N C01J C022 O00J -179.8(4) . . . . ?
C01N C01J C022 C01V -2.0(7) . . . . ?
C01O C01U C02S C02P 0.6(8) . . . . ?
C01P S006 C00S C014 -162.9(5) . . . . ?
C01P S006 C00S C01D 3.9(3) . . . . ?
C01P C01F C01Z C013 -161.8(4) . . . . ?
C01P C01F C01Z C01S 4.3(7) . . . . ?
C01P C025 C02C O00D 178.7(4) . . . . ?
C01P C025 C02C C01S 2.0(7) . . . . ?
C01Q O00E C00W C00X -177.6(3) . . . . ?
C01Q O00E C00W C011 4.4(6) . . . . ?
C01Q C012 C01G C02G 64.9(6) . . . . ?
C01S P007 C01U C01O 138.0(4) . . . . ?
C01S P007 C01U C02S -42.4(4) . . . . ?
C01S P007 C01V C013 -8.1(3) . . . . ?
C01S P007 C01V C022 166.5(5) . . . . ?
C01U P007 C01S C01Z 120.5(3) . . . . ?
C01U P007 C01S C02C -52.6(6) . . . . ?
C01U P007 C01V C013 -116.7(3) . . . . ?
C01U P007 C01V C022 57.8(6) . . . . ?
C01U C01O C02Y C02R -0.5(8) . . . . ?
C01V P007 C01S C01Z 8.8(4) . . . . ?
C01V P007 C01S C02C -164.4(5) . . . . ?
C01V P007 C01U C01O -122.0(4) . . . . ?
C01V P007 C01U C02S 57.5(4) . . . . ?
C01V C013 C015 C01N -3.3(7) . . . . ?
C01V C013 C015 C026 -167.4(4) . . . . ?
C01V C013 C01Z C01F 167.9(4) . . . . ?
C01V C013 C01Z C01S 1.1(6) . . . . ?
C01W C024 C02M O00L -175.8(4) . . . . ?
C01X S009 C01N C015 4.1(3) . . . . ?
C01X S009 C01N C01J -168.1(5) . . . . ?
C01Y C01W C024 C02M -66.3(6) . . . . ?
C01Z C013 C015 C01N 164.2(4) . . . . ?
C01Z C013 C015 C026 0.1(7) . . . . ?
C01Z C013 C01V P007 5.6(5) . . . . ?
C01Z C013 C01V C022 -170.5(4) . . . . ?
C01Z C01F C01P S006 166.0(4) . . . . ?
C01Z C01F C01P C025 -6.1(7) . . . . ?
C01Z C01S C02C O00D 179.5(4) . . . . ?
C01Z C01S C02C C025 -3.9(7) . . . . ?
C022 O00J C02B C02D -171.6(5) . . . . ?
C022 C01J C01N S009 167.7(4) . . . . ?
C022 C01J C01N C015 -4.1(7) . . . . ?
C025 O00I C02J C036 139.6(9) . . . . ?
C025 O00I C02J C3 96.0(7) . . . . ?
C026 C015 C01N S009 -2.0(5) . . . . ?
C026 C015 C01N C01J 171.7(4) . . . . ?
C026 C01D C01F C01P 163.3(4) . . . . ?
C026 C01D C01F C01Z 0.6(7) . . . . ?
C026 C01X C029 O00H -179.3(4) . . . . ?
C026 C01X C029 C014 3.5(6) . . . . ?
C027 O00G C016 C00U -9.9(7) . . . . ?
C027 O00G C016 C01C 171.0(4) . . . . ?
C027 C02I C02Q C02X 55.3(9) . . . . ?
C029 O00H C030 C1 175.0(6) . . . . ?
C029 C01X C026 C015 -166.5(4) . . . . ?
C029 C01X C026 C01D -4.0(6) . . . . ?
C02B O00J C022 C01J 163.2(5) . . . . ?
C02B O00J C022 C01V -14.5(8) . . . . ?
C02B C02D C02W C031 -176.1(7) . . . . ?
C02C O00D C01M C02H 178.6(4) . . . . ?
C02C C01S C01Z C013 167.3(4) . . . . ?
C02C C01S C01Z C01F 0.8(7) . . . . ?
C02E O00C C00T C01B 85.1(5) . . . . ?
C02E O00C C00T C01I -94.8(5) . . . . ?
C02E C02N C034 C037 -179.8(6) . . . . ?
C02F O00K C014 C00S -15.8(7) . . . . ?
C02F O00K C014 C029 169.7(4) . . . . ?
C02J O00I C025 C01P -112.9(5) . . . . ?
C02J O00I C025 C02C 67.0(6) . . . . ?
C02M O00L C01C C010 -5.9(7) . . . . ?
C02M O00L C01C C016 174.7(4) . . . . ?
C02P C02R C02Y C01O 0.8(8) . . . . ?
C02R C02P C02S C01U -0.3(9) . . . . ?
C02S C02P C02R C02Y -0.4(9) . . . . ?
C02U C01L C02L C02F 179.8(6) . . . . ?
C02Y C01O C01U P007 179.4(4) . . . . ?
C02Y C01O C01U C02S -0.2(7) . . . . ?
C030 O00H C029 C014 89.6(6) . . . . ?
C030 O00H C029 C01X -87.7(6) . . . . ?
C030 C1 C2 C4 -174.6(10) . . . . ?
C032 C023 C035 O00P 60.1(10) . . . . ?
C033 C01T C036 C02J -129.6(17) . . . . ?
C033 C01T C3 C02J -179.1(12) . . . . ?
C035 O00P C01J C01N -102.5(7) . . . . ?
C035 O00P C01J C022 86.6(7) . . . . ?
C035 C023 C032 C038 58.9(10) . . . . ?
C036 C01T C3 C02J 49.9(11) . . . . ?
C036 C02J C3 C01T -50.0(11) . . . . ?
C3 C01T C036 C02J -45.0(11) . . . . ?
C3 C02J C036 C01T 45.2(11) . . . . ?
C7 C01T C036 C02J -178.2(16) . . . . ?
C7 C01T C3 C02J 124(2) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.983
_oxdiff_exptl_absorpt_empirical_full_min 0.686
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_6-PdCl2
_database_code_depnum_ccdc_archive 'CCDC 2331349'
loop_
_audit_author_name
_audit_author_address
'fenglj fenglj'
;Lanzhou university
China
;
_audit_update_record             
;
2024-05-15 deposited with the CCDC.	2024-11-21 downloaded from the CCDC.
;
_audit_creation_date             2023-08-17
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelxl_version_number           2013-2
_chemical_name_common            6-PdCl2
_chemical_name_systematic        6-PdCl2
_chemical_formula_moiety         'C96 H118 Cl2 O12 P2 Pd Te4'
_chemical_formula_sum            'C96 H118 Cl2 O12 P2 Pd Te4'
_chemical_formula_weight         2213.54
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.1215 3.9337 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Te Te -0.1759 6.3531 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   15.0020(4)
_cell_length_b                   17.4424(4)
_cell_length_c                   17.9639(5)
_cell_angle_alpha                94.148(2)
_cell_angle_beta                 96.151(2)
_cell_angle_gamma                90.060(2)
_cell_volume                     4661.1(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    17836
_cell_measurement_temperature    150
_cell_measurement_theta_max      76.14
_cell_measurement_theta_min      2.48
_shelx_estimated_absorpt_T_max   0.432
_shelx_estimated_absorpt_T_min   0.187
_exptl_absorpt_coefficient_mu    12.606
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.62154
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'CrysAlisPro 1.171.41.103a (Rigaku Oxford Diffraction, 2021)'
_exptl_crystal_colour            'clear orangish orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.577
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2216
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0877
_diffrn_reflns_av_unetI/netI     0.0669
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.916
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            49926
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.916
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.138
_diffrn_reflns_theta_min         2.480
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.916
_diffrn_measurement_device_type  
'No syntax errors found.                               CIF dictionary'
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                14321
_reflns_number_total             17836
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         3.650
_refine_diff_density_min         -1.988
_refine_diff_density_rms         0.217
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1092
_refine_ls_number_reflns         17836
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.1016
_refine_ls_R_factor_gt           0.0826
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.1312P)²+42.8980P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2194
_refine_ls_wR_factor_ref         0.2398
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C11) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C032) \\sim Ueq, Uanis(C036)
\\sim Ueq, Uanis(C02Y) \\sim Ueq, Uanis(C037) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
3. Others
 Fixed Sof: C02V(0.5) H16(0.5) Hu(0.5) H18(0.5) Hw(0.5) Hx(0.5) Hy(0.5)
 Hz(0.5) H21(0.5) C02Z(0.5) H20(0.5) H23(0.5) C034(0.5) H03l(0.5) H03m(0.5)
 C44(0.5) H44a(0.5) H44b(0.5) C48(0.5) H48a(0.5) H48b(0.5) C15(0.5) H15a(0.5)
 H15b(0.5)
4.a Secondary CH2 refined with riding coordinates:
 C01M(H01a,H01b), C01O(H01c,H01d), C01P(H01e,H01f), C01W(H01i,H01j), C020(H02a,
 H02b), C021(H02c,H02d), C023(H02e,H02f), C024(H02g,H02h), C026(H02i,H02j),
 C027(H02k,H02l), C028(H02m,H02n), C029(H02o,H02p), C02A(H02q,H02r), C02C(H02v,
 H02w), C02D(H02x,H02y), C02E(H02z,H), C02F(H02,Ha), C02G(H1,Hb), C02H(H2,Hc),
 C02I(H3,Hd), C02K(H5,Hg), C02L(H6,Hh), C02N(H8,Hk), C02O(H9,Hl), C02P(H10,Hm),
 C02R(H12,Hp), C02S(H13,Hq), C02T(H14,Hr), C02V(H16,Hu), C02W(H17,Hv), C02Y(H19,
 H22), C02Z(H20,H23), C032(H03g,H03h), C034(H03l,H03m), C035(H03n,H03o),
 C44(H44a,H44b), C48(H48a,H48b), C15(H15a,H15b), C4(H4a,H4b)
4.b Me refined with riding coordinates:
 C02X(H18,Hw,Hx), C02X(Hy,Hz,H21)
4.c Aromatic/amide H refined with riding coordinates:
 C01G(H01G), C01H(H01H), C01K(H01K), C01L(H01L), C01R(H01R), C01T(H01T),
 C01U(H01U), C01Y(H01Y), C022(H022), C025(H025)
4.d Idealised Me refined as rotating group:
 C02B(H02s,H02t,H02u), C02J(H4,He,Hf), C02M(H7,Hi,Hj), C02Q(H11,Hn,Ho),
 C02U(H15,Hs,Ht), C030(H03a,H03b,H03c), C031(H03d,H03e,H03f), C033(H03i,H03j,
 H03k), C036(H03p,H03q,H03r), C037(H03s,H03t,H03u), C11(H11a,H11b,H11c)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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
Pd01 Pd 0.55790(4) 0.90705(3) 0.70697(4) 0.02908(16) Uani 1 1 d . . . . .
Te02 Te 0.48987(4) 0.43044(3) 0.63279(4) 0.04016(17) Uani 1 1 d . . . . .
Te03 Te 0.69888(5) 0.51443(4) 0.92228(4) 0.04526(18) Uani 1 1 d . . . . .
Te04 Te 0.91655(4) 0.56759(4) 0.76834(4) 0.04430(18) Uani 1 1 d . . . . .
Te05 Te 0.25057(4) 0.52153(4) 0.77334(4) 0.04526(18) Uani 1 1 d . . . . .
P006 P 0.51200(14) 0.83278(12) 0.79470(13) 0.0302(4) Uani 1 1 d . . . . .
P007 P 0.59680(14) 0.80368(12) 0.63269(12) 0.0295(4) Uani 1 1 d . . . . .
Cl Cl 0.51863(16) 1.01681(12) 0.77798(14) 0.0427(5) Uani 1 1 d . . . . .
Cl1 Cl 0.62706(16) 0.98492(13) 0.62956(14) 0.0416(5) Uani 1 1 d . . . . .
O00A O 0.8074(4) 0.8672(3) 0.6985(4) 0.0362(14) Uani 1 1 d . . . . .
O00B O 0.3921(4) 0.7344(3) 0.5648(3) 0.0332(13) Uani 1 1 d . . . . .
O00C O 0.2834(4) 0.8281(4) 0.7228(4) 0.0376(14) Uani 1 1 d . . . . .
O00D O 0.9328(4) 0.7784(4) 0.7569(4) 0.0411(15) Uani 1 1 d . . . . .
O00E O 0.3438(4) 0.5855(4) 0.5661(4) 0.0395(14) Uani 1 1 d . . . . .
O00F O 0.6744(5) 0.3203(4) 0.7036(4) 0.0448(16) Uani 1 1 d . . . . .
O00G O 0.8067(4) 0.6916(4) 0.9234(4) 0.0421(15) Uani 1 1 d . . . . .
O00H O 0.5443(6) 0.3627(4) 0.9103(4) 0.0488(18) Uani 1 1 d . . . . .
O00I O 0.1840(4) 0.6962(4) 0.7164(4) 0.0427(15) Uani 1 1 d . . . . .
O00J O 0.7397(4) 0.8218(4) 0.8794(4) 0.0410(15) Uani 1 1 d . . . . .
O00K O 0.8457(5) 0.3783(4) 0.7572(5) 0.0536(18) Uani 1 1 d . . . . .
O00L O 0.3620(5) 0.3682(4) 0.8598(4) 0.0495(18) Uani 1 1 d . . . . .
C00M C 0.5943(6) 0.7605(5) 0.8274(5) 0.0313(17) Uani 1 1 d . . . . .
C00N C 0.8381(6) 0.6618(5) 0.7333(5) 0.0366(19) Uani 1 1 d . . . . .
C00O C 0.6251(6) 0.4484(5) 0.6783(5) 0.0368(19) Uani 1 1 d . . . . .
C00P C 0.7311(6) 0.5530(5) 0.7058(5) 0.0341(18) Uani 1 1 d . . . . .
C00Q C 0.4554(6) 0.6915(5) 0.7876(5) 0.0338(18) Uani 1 1 d . . . . .
C00R C 0.3114(6) 0.6270(5) 0.7603(5) 0.0355(19) Uani 1 1 d . . . . .
C00S C 0.7873(6) 0.7908(5) 0.6978(5) 0.0330(18) Uani 1 1 d . . . . .
C00T C 0.4525(6) 0.6833(5) 0.5939(5) 0.0326(18) Uani 1 1 d . . . . .
C00U C 0.3282(6) 0.7642(5) 0.7404(5) 0.0318(18) Uani 1 1 d . . . . .
C00V C 0.5784(6) 0.5785(5) 0.6506(5) 0.0338(19) Uani 1 1 d . . . . .
C00W C 0.5388(6) 0.7088(5) 0.6265(5) 0.036(2) Uani 1 1 d . . . . .
C00X C 0.5991(6) 0.6559(5) 0.6523(5) 0.036(2) Uani 1 1 d . . . . .
C00Y C 0.7029(5) 0.7615(5) 0.6717(5) 0.0308(17) Uani 1 1 d . . . . .
C00Z C 0.6883(6) 0.6832(5) 0.6784(5) 0.0331(18) Uani 1 1 d . . . . .
C010 C 0.6444(6) 0.5267(5) 0.6791(5) 0.0350(19) Uani 1 1 d . . . . .
C011 C 0.4910(7) 0.5513(5) 0.6210(5) 0.037(2) Uani 1 1 d . . . . .
C012 C 0.4201(6) 0.7613(5) 0.7666(5) 0.0335(18) Uani 1 1 d . . . . .
C013 C 0.5833(7) 0.6230(5) 0.8473(5) 0.037(2) Uani 1 1 d . . . . .
C014 C 0.2747(6) 0.6953(5) 0.7368(5) 0.0351(19) Uani 1 1 d . . . . .
C015 C 0.7523(6) 0.6345(5) 0.7050(5) 0.0352(19) Uani 1 1 d . . . . .
C016 C 0.6021(6) 0.8145(5) 0.5330(5) 0.0354(19) Uani 1 1 d . . . . .
C017 C 0.8547(6) 0.7415(5) 0.7315(5) 0.0365(19) Uani 1 1 d . . . . .
C018 C 0.6825(6) 0.7600(5) 0.8631(5) 0.0358(19) Uani 1 1 d . . . . .
C019 C 0.5291(7) 0.5564(5) 0.8454(6) 0.041(2) Uani 1 1 d . . . . .
C01A C 0.5654(7) 0.4915(5) 0.8785(6) 0.040(2) Uani 1 1 d . . . . .
C01B C 0.4391(7) 0.5569(5) 0.8157(5) 0.039(2) Uani 1 1 d . . . . .
C01C C 0.7196(6) 0.6908(6) 0.8898(5) 0.039(2) Uani 1 1 d . . . . .
C01D C 0.4017(6) 0.6252(5) 0.7859(5) 0.0338(18) Uani 1 1 d . . . . .
C01E C 0.4787(6) 0.8751(5) 0.8838(5) 0.0330(18) Uani 1 1 d . . . . .
C01F C 0.5469(6) 0.6908(5) 0.8201(5) 0.038(2) Uani 1 1 d . . . . .
C01G C 0.5465(6) 0.8642(6) 0.4949(6) 0.042(2) Uani 1 1 d . . . . .
H01G H 0.5119 0.8996 0.5223 0.051 Uiso 1 1 calc R U . . .
C01H C 0.6546(7) 0.7625(6) 0.4941(6) 0.042(2) Uani 1 1 d . . . . .
H01H H 0.6936 0.7283 0.5204 0.050 Uiso 1 1 calc R U . . .
C01I C 0.4301(5) 0.6050(5) 0.5938(5) 0.0310(17) Uani 1 1 d . . . . .
C01J C 0.6716(7) 0.6245(6) 0.8836(5) 0.039(2) Uani 1 1 d . . . . .
C01K C 0.4192(7) 0.9311(6) 1.0194(6) 0.046(2) Uani 1 1 d . . . . .
H01K H 0.3991 0.9500 1.0656 0.055 Uiso 1 1 calc R U . . .
C01L C 0.5399(7) 0.8639(6) 0.4168(6) 0.045(2) Uani 1 1 d . . . . .
H01L H 0.5013 0.8984 0.3906 0.054 Uiso 1 1 calc R U . . .
C01M C 0.7155(6) 0.8946(5) 0.8506(6) 0.040(2) Uani 1 1 d . . . . .
H01A H 0.6662 0.9177 0.8769 0.048 Uiso 1 1 calc R U . . .
H01B H 0.6947 0.8874 0.7964 0.048 Uiso 1 1 calc R U . . .
C01N C 0.3819(7) 0.4938(5) 0.8189(6) 0.042(2) Uani 1 1 d . . . . .
C01O C 0.3247(7) 0.8820(6) 0.6800(6) 0.041(2) Uani 1 1 d . . . . .
H01C H 0.3506 0.8545 0.6373 0.049 Uiso 1 1 calc R U . . .
H01D H 0.3737 0.9102 0.7120 0.049 Uiso 1 1 calc R U . . .
C01P C 0.3793(7) 0.7281(6) 0.4827(5) 0.038(2) Uani 1 1 d . . . . .
H01E H 0.3489 0.6789 0.4644 0.045 Uiso 1 1 calc R U . . .
H01F H 0.4382 0.7291 0.4626 0.045 Uiso 1 1 calc R U . . .
C01Q C 0.7982(7) 0.5051(6) 0.7306(5) 0.042(2) Uani 1 1 d . . . . .
C01R C 0.4990(7) 0.8950(6) 1.0185(6) 0.045(2) Uani 1 1 d . . . . .
H01R H 0.5351 0.8891 1.0645 0.054 Uiso 1 1 calc R U . . .
C01S C 0.5076(8) 0.4280(6) 0.8812(5) 0.043(2) Uani 1 1 d . . . . .
C01T C 0.3975(7) 0.9134(6) 0.8851(6) 0.042(2) Uani 1 1 d . . . . .
H01T H 0.3625 0.9213 0.8390 0.050 Uiso 1 1 calc R U . . .
C01U C 0.5289(7) 0.8667(6) 0.9519(5) 0.040(2) Uani 1 1 d . . . . .
H01U H 0.5848 0.8409 0.9529 0.048 Uiso 1 1 calc R U . . .
C01V C 0.6914(7) 0.3977(5) 0.7035(6) 0.041(2) Uani 1 1 d . . . . .
C01W C 0.0580(7) 0.6939(7) 0.6224(7) 0.054(3) Uani 1 1 d . . . . .
H01I H 0.0554 0.6370 0.6170 0.065 Uiso 1 1 calc R U . . .
H01J H 0.0229 0.7111 0.6641 0.065 Uiso 1 1 calc R U . . .
C01X C 0.7780(7) 0.4256(6) 0.7302(6) 0.042(2) Uani 1 1 d . . . . .
C01Y C 0.6486(7) 0.7621(6) 0.4170(6) 0.049(3) Uani 1 1 d . . . . .
H01Y H 0.6840 0.7273 0.3898 0.059 Uiso 1 1 calc R U . . .
C01Z C 0.4162(8) 0.4298(6) 0.8515(6) 0.044(2) Uani 1 1 d . . . . .
C020 C 0.2537(7) 0.9380(6) 0.6512(7) 0.051(3) Uani 1 1 d . . . . .
H02A H 0.2056 0.9092 0.6187 0.062 Uiso 1 1 calc R U . . .
H02B H 0.2267 0.9637 0.6943 0.062 Uiso 1 1 calc R U . . .
C021 C 1.0311(6) 0.8222(7) 0.8633(6) 0.048(2) Uani 1 1 d . . . . .
H02C H 1.0614 0.8088 0.9123 0.058 Uiso 1 1 calc R U . . .
H02D H 0.9874 0.8632 0.8731 0.058 Uiso 1 1 calc R U . . .
C022 C 0.5914(7) 0.8117(7) 0.3787(6) 0.049(2) Uani 1 1 d . . . . .
H022 H 0.5874 0.8099 0.3255 0.059 Uiso 1 1 calc R U . . .
C023 C 0.1544(7) 0.7192(7) 0.6428(7) 0.052(3) Uani 1 1 d . . . . .
H02E H 0.1924 0.6953 0.6059 0.063 Uiso 1 1 calc R U . . .
H02F H 0.1594 0.7757 0.6421 0.063 Uiso 1 1 calc R U . . .
C024 C 0.7973(7) 0.9471(7) 0.8631(8) 0.058(3) Uani 1 1 d . . . . .
H02G H 0.8460 0.9217 0.8378 0.069 Uiso 1 1 calc R U . . .
H02H H 0.7824 0.9949 0.8379 0.069 Uiso 1 1 calc R U . . .
C025 C 0.3670(7) 0.9402(7) 0.9517(6) 0.052(3) Uani 1 1 d . . . . .
H025 H 0.3104 0.9647 0.9515 0.062 Uiso 1 1 calc R U . . .
C026 C 0.9819(7) 0.7532(6) 0.8257(6) 0.049(2) Uani 1 1 d . . . . .
H02I H 1.0245 0.7120 0.8134 0.058 Uiso 1 1 calc R U . . .
H02J H 0.9399 0.7332 0.8587 0.058 Uiso 1 1 calc R U . . .
C027 C 0.2279(8) 0.7926(8) 0.4759(7) 0.056(3) Uani 1 1 d . . . . .
H02K H 0.2285 0.7978 0.5312 0.068 Uiso 1 1 calc R U . . .
H02L H 0.2003 0.7423 0.4575 0.068 Uiso 1 1 calc R U . . .
C028 C 0.8178(8) 0.7162(9) 1.0021(6) 0.062(3) Uani 1 1 d . . . . .
H02M H 0.7777 0.6862 1.0296 0.074 Uiso 1 1 calc R U . . .
H02N H 0.8028 0.7713 1.0096 0.074 Uiso 1 1 calc R U . . .
C029 C 1.1010(7) 0.8530(7) 0.8169(7) 0.051(3) Uani 1 1 d . . . . .
H02O H 1.0729 0.8599 0.7654 0.061 Uiso 1 1 calc R U . . .
H02P H 1.1498 0.8152 0.8133 0.061 Uiso 1 1 calc R U . . .
C02A C 0.3230(7) 0.7947(6) 0.4561(6) 0.046(2) Uani 1 1 d . . . . .
H02Q H 0.3518 0.8434 0.4784 0.056 Uiso 1 1 calc R U . . .
H02R H 0.3218 0.7948 0.4009 0.056 Uiso 1 1 calc R U . . .
C02B C 0.1720(9) 0.8561(9) 0.4423(8) 0.069(3) Uani 1 1 d . . . . .
H02S H 0.1586 0.8442 0.3881 0.103 Uiso 1 1 calc R U . . .
H02T H 0.2053 0.9049 0.4515 0.103 Uiso 1 1 calc R U . . .
H02U H 0.1158 0.8605 0.4655 0.103 Uiso 1 1 calc R U . . .
C02C C 0.3261(8) 0.5180(7) 0.5163(8) 0.062(3) Uani 1 1 d . . . . .
H02V H 0.3151 0.5347 0.4646 0.075 Uiso 1 1 calc R U . . .
H02W H 0.3815 0.4870 0.5186 0.075 Uiso 1 1 calc R U . . .
C02D C 0.6920(9) 0.3296(8) 1.0258(7) 0.064(3) Uani 1 1 d . . . . .
H02X H 0.6947 0.3791 1.0567 0.077 Uiso 1 1 calc R U . . .
H02Y H 0.7084 0.3399 0.9755 0.077 Uiso 1 1 calc R U . . .
C02E C 0.8511(10) 0.8885(7) 0.6371(8) 0.064(4) Uani 1 1 d . . . . .
H02Z H 0.8092 0.8828 0.5905 0.077 Uiso 1 1 calc R U . . .
H H 0.9028 0.8544 0.6305 0.077 Uiso 1 1 calc R U . . .
C02F C 0.2925(10) 0.9973(8) 0.6077(8) 0.067(3) Uani 1 1 d . . . . .
H02 H 0.3181 0.9714 0.5640 0.081 Uiso 1 1 calc R U . . .
HA H 0.3419 1.0247 0.6399 0.081 Uiso 1 1 calc R U . . .
C02G C 0.7114(10) 0.1707(8) 0.7741(7) 0.065(3) Uani 1 1 d . . . . .
H1 H 0.7453 0.1834 0.7322 0.078 Uiso 1 1 calc R U . . .
HB H 0.6985 0.1148 0.7683 0.078 Uiso 1 1 calc R U . . .
C02H C 0.0148(8) 0.7246(8) 0.5509(7) 0.060(3) Uani 1 1 d . . . . .
H2 H 0.0174 0.7814 0.5565 0.072 Uiso 1 1 calc R U . . .
HC H 0.0502 0.7075 0.5094 0.072 Uiso 1 1 calc R U . . .
C02I C 0.6337(10) 0.3017(6) 0.7694(8) 0.063(4) Uani 1 1 d . . . . .
H3 H 0.5745 0.3268 0.7700 0.075 Uiso 1 1 calc R U . . .
HD H 0.6722 0.3206 0.8153 0.075 Uiso 1 1 calc R U . . .
C02J C -0.0808(8) 0.6997(9) 0.5298(8) 0.064(3) Uani 1 1 d . . . . .
H4 H -0.1071 0.7288 0.4883 0.097 Uiso 1 1 calc R U . . .
HE H -0.1147 0.7093 0.5731 0.097 Uiso 1 1 calc R U . . .
HF H -0.0830 0.6447 0.5141 0.097 Uiso 1 1 calc R U . . .
C02K C 0.6224(9) 0.2138(7) 0.7674(8) 0.061(3) Uani 1 1 d . . . . .
H5 H 0.5881 0.2012 0.8091 0.073 Uiso 1 1 calc R U . . .
HG H 0.5868 0.1956 0.7198 0.073 Uiso 1 1 calc R U . . .
C02L C 0.9138(9) 0.7035(10) 1.0306(8) 0.073(4) Uani 1 1 d . . . . .
H6 H 0.9238 0.7238 1.0837 0.087 Uiso 1 1 calc R U . . .
HH H 0.9523 0.7336 1.0018 0.087 Uiso 1 1 calc R U . . .
C02M C 0.7605(14) 0.2753(11) 1.0615(9) 0.095(6) Uani 1 1 d . . . . .
H7 H 0.7694 0.2317 1.0256 0.143 Uiso 1 1 calc R U . . .
HI H 0.7387 0.2565 1.1064 0.143 Uiso 1 1 calc R U . . .
HJ H 0.8175 0.3028 1.0756 0.143 Uiso 1 1 calc R U . . .
C02N C 0.5279(10) 0.3550(7) 0.9872(7) 0.063(3) Uani 1 1 d . . . . .
H8 H 0.4665 0.3350 0.9894 0.076 Uiso 1 1 calc R U . . .
HK H 0.5346 0.4053 1.0166 0.076 Uiso 1 1 calc R U . . .
C02O C 0.5971(10) 0.2989(7) 1.0177(7) 0.061(3) Uani 1 1 d . . . . .
H9 H 0.5823 0.2850 1.0675 0.073 Uiso 1 1 calc R U . . .
HL H 0.5936 0.2513 0.9839 0.073 Uiso 1 1 calc R U . . .
C02P C 0.8318(10) 0.9686(11) 0.9407(9) 0.087(5) Uani 1 1 d . . . . .
H10 H 0.8542 0.9223 0.9652 0.105 Uiso 1 1 calc R U . . .
HM H 0.7828 0.9904 0.9682 0.105 Uiso 1 1 calc R U . . .
C02Q C 1.1403(9) 0.9303(9) 0.8528(9) 0.072(4) Uani 1 1 d . . . . .
H11 H 1.1908 0.9453 0.8264 0.108 Uiso 1 1 calc R U . . .
HN H 1.1611 0.9251 0.9058 0.108 Uiso 1 1 calc R U . . .
HO H 1.0940 0.9698 0.8490 0.108 Uiso 1 1 calc R U . . .
C02R C 0.8829(11) 0.9699(9) 0.6507(12) 0.089(5) Uani 1 1 d . . . . .
H12 H 0.8952 0.9891 0.6023 0.107 Uiso 1 1 calc R U . . .
HP H 0.8341 1.0014 0.6697 0.107 Uiso 1 1 calc R U . . .
C02S C 0.8731(9) 0.3213(8) 0.7053(10) 0.078(4) Uani 1 1 d . . . . .
H13 H 0.8745 0.3429 0.6560 0.094 Uiso 1 1 calc R U . . .
HQ H 0.8292 0.2783 0.6990 0.094 Uiso 1 1 calc R U . . .
C02T C 0.9432(11) 0.6210(12) 1.0255(11) 0.095(6) Uani 1 1 d . . . . .
H14 H 0.9291 0.5994 0.9731 0.114 Uiso 1 1 calc R U . . .
HR H 0.9080 0.5916 1.0575 0.114 Uiso 1 1 calc R U . . .
C02U C 0.2235(12) 1.0551(8) 0.5802(11) 0.092(6) Uani 1 1 d . . . . .
H15 H 0.2490 1.0871 0.5450 0.137 Uiso 1 1 calc R U . . .
HS H 0.2065 1.0877 0.6230 0.137 Uiso 1 1 calc R U . . .
HT H 0.1704 1.0278 0.5548 0.137 Uiso 1 1 calc R U . . .
C02V C 0.376(2) 0.3009(15) 0.8231(16) 0.045(6) Uani 0.5 1 d . . P A 2
H16 H 0.4400 0.2865 0.8336 0.054 Uiso 0.5 1 calc R U P A 2
HU H 0.3633 0.3053 0.7684 0.054 Uiso 0.5 1 calc R U P A 2
C02W C 0.1679(9) 0.5099(10) 0.5372(10) 0.083(5) Uani 1 1 d . . . . .
H17 H 0.1294 0.4739 0.5598 0.099 Uiso 1 1 calc R U . . .
HV H 0.1807 0.5543 0.5743 0.099 Uiso 1 1 calc R U . . .
C02X C 0.2693(13) 0.1110(11) 0.8392(13) 0.105(7) Uani 1 1 d . . . . .
H18 H 0.2110 0.1245 0.8562 0.158 Uiso 0.5 1 calc R U P B 1
HW H 0.2990 0.0737 0.8716 0.158 Uiso 0.5 1 calc R U P B 1
HX H 0.2605 0.0885 0.7874 0.158 Uiso 0.5 1 calc R U P B 1
HY H 0.3020 0.1065 0.8889 0.158 Uiso 0.5 1 calc R U P B 2
HZ H 0.2655 0.0605 0.8113 0.158 Uiso 0.5 1 calc R U P B 2
H21 H 0.2087 0.1299 0.8449 0.158 Uiso 0.5 1 calc R U P B 2
C02Y C 0.9580(15) 0.9805(12) 0.7005(13) 0.105(6) Uani 1 1 d . U . . .
H19 H 1.0050 0.9452 0.6845 0.126 Uiso 1 1 calc R U . . .
H22 H 0.9440 0.9667 0.7504 0.126 Uiso 1 1 calc R U . . .
C02Z C 0.2893(17) 0.2448(15) 0.7955(17) 0.059(6) Uani 0.5 1 d . . P A 1
H20 H 0.2336 0.2622 0.8162 0.071 Uiso 0.5 1 calc R U P A 1
H23 H 0.2727 0.2189 0.7451 0.071 Uiso 0.5 1 calc R U P A 1
C030 C 1.0453(12) 0.6091(17) 1.0499(13) 0.132(9) Uani 1 1 d . . . . .
H03A H 1.0803 0.6241 1.0102 0.198 Uiso 1 1 calc R U . . .
H03B H 1.0560 0.5548 1.0584 0.198 Uiso 1 1 calc R U . . .
H03C H 1.0634 0.6408 1.0963 0.198 Uiso 1 1 calc R U . . .
C031 C 0.9087(13) 1.0285(15) 0.9449(16) 0.144(11) Uani 1 1 d . . . . .
H03D H 0.8993 1.0600 0.9018 0.216 Uiso 1 1 calc R U . . .
H03E H 0.9661 1.0019 0.9441 0.216 Uiso 1 1 calc R U . . .
H03F H 0.9093 1.0615 0.9915 0.216 Uiso 1 1 calc R U . . .
C032 C 0.2559(11) 0.4699(10) 0.5274(11) 0.089(5) Uani 1 1 d . U . . .
H03G H 0.2736 0.4418 0.5725 0.107 Uiso 1 1 calc R U . . .
H03H H 0.2463 0.4314 0.4840 0.107 Uiso 1 1 calc R U . . .
C033 C 0.7709(18) 0.1889(17) 0.8483(14) 0.141(9) Uani 1 1 d . . . . .
H03I H 0.8261 0.1588 0.8481 0.211 Uiso 1 1 calc R U . . .
H03J H 0.7387 0.1755 0.8903 0.211 Uiso 1 1 calc R U . . .
H03K H 0.7861 0.2438 0.8540 0.211 Uiso 1 1 calc R U . . .
C034 C 0.334(2) 0.191(2) 0.843(2) 0.069(7) Uani 0.5 1 d . . P A 1
H03L H 0.3438 0.2145 0.8957 0.083 Uiso 0.5 1 calc R U P A 1
H03M H 0.3935 0.1783 0.8266 0.083 Uiso 0.5 1 calc R U P A 1
C035 C 0.9652(11) 0.2913(12) 0.7313(17) 0.126(9) Uani 1 1 d . . . . .
H03N H 0.9671 0.2810 0.7850 0.151 Uiso 1 1 calc R U . . .
H03O H 0.9744 0.2418 0.7027 0.151 Uiso 1 1 calc R U . . .
C036 C 0.1153(16) 0.5379(13) 0.4711(12) 0.112(7) Uani 1 1 d . U . . .
H03P H 0.0721 0.5760 0.4874 0.168 Uiso 1 1 calc R U . . .
H03Q H 0.0832 0.4947 0.4421 0.168 Uiso 1 1 calc R U . . .
H03R H 0.1556 0.5617 0.4398 0.168 Uiso 1 1 calc R U . . .
C037 C 0.9957(17) 1.0643(14) 0.7078(16) 0.139(9) Uani 1 1 d . U . . .
H03S H 1.0149 1.0769 0.6596 0.208 Uiso 1 1 calc R U . . .
H03T H 1.0471 1.0686 0.7465 0.208 Uiso 1 1 calc R U . . .
H03U H 0.9490 1.1000 0.7218 0.208 Uiso 1 1 calc R U . . .
C44 C 0.3149(16) 0.1630(13) 0.7997(14) 0.047(5) Uani 0.5 1 d . . P A 2
H44A H 0.2825 0.1682 0.7493 0.057 Uiso 0.5 1 calc R U P A 2
H44B H 0.3763 0.1447 0.7935 0.057 Uiso 0.5 1 calc R U P A 2
C48 C 0.3183(15) 0.2410(13) 0.8469(13) 0.039(4) Uani 0.5 1 d . . P A 2
H48A H 0.2565 0.2612 0.8458 0.046 Uiso 0.5 1 calc R U P A 2
H48B H 0.3389 0.2316 0.8996 0.046 Uiso 0.5 1 calc R U P A 2
C15 C 0.349(2) 0.3134(18) 0.7890(17) 0.055(8) Uani 0.5 1 d . . P A 1
H15A H 0.3222 0.3424 0.7467 0.066 Uiso 0.5 1 calc R U P A 1
H15B H 0.4081 0.2949 0.7767 0.066 Uiso 0.5 1 calc R U P A 1
C4 C 1.032(3) 0.338(2) 0.723(2) 0.204(16) Uani 1 1 d . U . . .
H4A H 1.0547 0.3576 0.7750 0.244 Uiso 1 1 calc R U . . .
H4B H 1.0029 0.3829 0.6995 0.244 Uiso 1 1 calc R U . . .
C11 C 1.109(3) 0.324(3) 0.686(3) 0.24(2) Uani 1 1 d . U . . .
H11A H 1.1625 0.3279 0.7226 0.367 Uiso 1 1 calc R U . . .
H11B H 1.1131 0.3609 0.6483 0.367 Uiso 1 1 calc R U . . .
H11C H 1.1050 0.2715 0.6613 0.367 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd01 P006 2.272(2) . ?
Pd01 P007 2.279(2) . ?
Pd01 Cl 2.334(2) . ?
Pd01 Cl1 2.331(2) . ?
Te02 C00O 2.119(10) . ?
Te02 C011 2.134(9) . ?
Te03 C01A 2.098(11) . ?
Te03 C01J 2.114(10) . ?
Te04 C00N 2.116(9) . ?
Te04 C01Q 2.104(10) . ?
Te05 C00R 2.092(9) . ?
Te05 C01N 2.121(12) . ?
P006 C00M 1.847(9) . ?
P006 C012 1.861(9) . ?
P006 C01E 1.832(9) . ?
P007 C00W 1.860(9) . ?
P007 C00Y 1.845(9) . ?
P007 C016 1.824(9) . ?
O00A C00S 1.365(11) . ?
O00A C02E 1.415(12) . ?
O00B C00T 1.362(11) . ?
O00B C01P 1.463(11) . ?
O00C C00U 1.342(11) . ?
O00C C01O 1.437(11) . ?
O00D C017 1.355(11) . ?
O00D C026 1.466(14) . ?
O00E C01I 1.371(10) . ?
O00E C02C 1.432(12) . ?
O00F C01V 1.374(11) . ?
O00F C02I 1.443(12) . ?
O00G C01C 1.379(12) . ?
O00G C028 1.440(13) . ?
O00H C01S 1.378(12) . ?
O00H C02N 1.444(12) . ?
O00I C014 1.372(11) . ?
O00I C023 1.434(14) . ?
O00J C018 1.373(11) . ?
O00J C01M 1.438(12) . ?
O00K C01X 1.378(13) . ?
O00K C02S 1.406(16) . ?
O00L C01Z 1.374(12) . ?
O00L C02V 1.33(3) . ?
O00L C15 1.53(3) . ?
C00M C018 1.408(13) . ?
C00M C01F 1.399(13) . ?
C00N C015 1.401(14) . ?
C00N C017 1.417(13) . ?
C00O C010 1.394(13) . ?
C00O C01V 1.393(15) . ?
C00P C010 1.403(13) . ?
C00P C015 1.459(12) . ?
C00P C01Q 1.366(14) . ?
C00Q C012 1.389(13) . ?
C00Q C01D 1.406(12) . ?
C00Q C01F 1.433(14) . ?
C00R C014 1.387(14) . ?
C00R C01D 1.384(13) . ?
C00S C00Y 1.386(12) . ?
C00S C017 1.439(14) . ?
C00T C00W 1.419(13) . ?
C00T C01I 1.406(12) . ?
C00U C012 1.411(13) . ?
C00U C014 1.438(12) . ?
C00V C00X 1.383(12) . ?
C00V C010 1.420(14) . ?
C00V C011 1.428(13) . ?
C00W C00X 1.364(14) . ?
C00X C00Z 1.438(13) . ?
C00Y C00Z 1.400(12) . ?
C00Z C015 1.353(14) . ?
C011 C01I 1.387(14) . ?
C013 C019 1.413(14) . ?
C013 C01F 1.402(13) . ?
C013 C01J 1.412(15) . ?
C016 C01G 1.371(15) . ?
C016 C01H 1.400(13) . ?
C018 C01C 1.422(14) . ?
C019 C01A 1.401(13) . ?
C019 C01B 1.397(15) . ?
C01A C01S 1.413(14) . ?
C01B C01D 1.431(13) . ?
C01B C01N 1.404(13) . ?
C01C C01J 1.352(14) . ?
C01E C01T 1.392(13) . ?
C01E C01U 1.383(14) . ?
C01G H01G 0.9500 . ?
C01G C01L 1.396(15) . ?
C01H H01H 0.9500 . ?
C01H C01Y 1.378(15) . ?
C01K H01K 0.9500 . ?
C01K C01R 1.355(16) . ?
C01K C025 1.393(17) . ?
C01L H01L 0.9500 . ?
C01L C022 1.386(15) . ?
C01M H01A 0.9900 . ?
C01M H01B 0.9900 . ?
C01M C024 1.518(13) . ?
C01N C01Z 1.373(15) . ?
C01O H01C 0.9900 . ?
C01O H01D 0.9900 . ?
C01O C020 1.521(15) . ?
C01P H01E 0.9900 . ?
C01P H01F 0.9900 . ?
C01P C02A 1.513(14) . ?
C01Q C01X 1.420(14) . ?
C01R H01R 0.9500 . ?
C01R C01U 1.381(13) . ?
C01S C01Z 1.418(16) . ?
C01T H01T 0.9500 . ?
C01T C025 1.377(14) . ?
C01U H01U 0.9500 . ?
C01V C01X 1.409(15) . ?
C01W H01I 0.9900 . ?
C01W H01J 0.9900 . ?
C01W C023 1.512(15) . ?
C01W C02H 1.510(18) . ?
C01Y H01Y 0.9500 . ?
C01Y C022 1.386(17) . ?
C020 H02A 0.9900 . ?
C020 H02B 0.9900 . ?
C020 C02F 1.495(16) . ?
C021 H02C 0.9900 . ?
C021 H02D 0.9900 . ?
C021 C026 1.492(16) . ?
C021 C029 1.527(14) . ?
C022 H022 0.9500 . ?
C023 H02E 0.9900 . ?
C023 H02F 0.9900 . ?
C024 H02G 0.9900 . ?
C024 H02H 0.9900 . ?
C024 C02P 1.46(2) . ?
C025 H025 0.9500 . ?
C026 H02I 0.9900 . ?
C026 H02J 0.9900 . ?
C027 H02K 0.9900 . ?
C027 H02L 0.9900 . ?
C027 C02A 1.507(15) . ?
C027 C02B 1.512(18) . ?
C028 H02M 0.9900 . ?
C028 H02N 0.9900 . ?
C028 C02L 1.498(18) . ?
C029 H02O 0.9900 . ?
C029 H02P 0.9900 . ?
C029 C02Q 1.541(18) . ?
C02A H02Q 0.9900 . ?
C02A H02R 0.9900 . ?
C02B H02S 0.9800 . ?
C02B H02T 0.9800 . ?
C02B H02U 0.9800 . ?
C02C H02V 0.9900 . ?
C02C H02W 0.9900 . ?
C02C C032 1.39(2) . ?
C02D H02X 0.9900 . ?
C02D H02Y 0.9900 . ?
C02D C02M 1.520(19) . ?
C02D C02O 1.509(19) . ?
C02E H02Z 0.9900 . ?
C02E H 0.9900 . ?
C02E C02R 1.492(18) . ?
C02F H02 0.9900 . ?
C02F HA 0.9900 . ?
C02F C02U 1.52(2) . ?
C02G H1 0.9900 . ?
C02G HB 0.9900 . ?
C02G C02K 1.53(2) . ?
C02G C033 1.54(3) . ?
C02H H2 0.9900 . ?
C02H HC 0.9900 . ?
C02H C02J 1.499(16) . ?
C02I H3 0.9900 . ?
C02I HD 0.9900 . ?
C02I C02K 1.540(15) . ?
C02J H4 0.9800 . ?
C02J HE 0.9800 . ?
C02J HF 0.9800 . ?
C02K H5 0.9900 . ?
C02K HG 0.9900 . ?
C02L H6 0.9900 . ?
C02L HH 0.9900 . ?
C02L C02T 1.50(2) . ?
C02M H7 0.9800 . ?
C02M HI 0.9800 . ?
C02M HJ 0.9800 . ?
C02N H8 0.9900 . ?
C02N HK 0.9900 . ?
C02N C02O 1.515(19) . ?
C02O H9 0.9900 . ?
C02O HL 0.9900 . ?
C02P H10 0.9900 . ?
C02P HM 0.9900 . ?
C02P C031 1.55(2) . ?
C02Q H11 0.9800 . ?
C02Q HN 0.9800 . ?
C02Q HO 0.9800 . ?
C02R H12 0.9900 . ?
C02R HP 0.9900 . ?
C02R C02Y 1.36(3) . ?
C02S H13 0.9900 . ?
C02S HQ 0.9900 . ?
C02S C035 1.52(2) . ?
C02T H14 0.9900 . ?
C02T HR 0.9900 . ?
C02T C030 1.57(2) . ?
C02U H15 0.9800 . ?
C02U HS 0.9800 . ?
C02U HT 0.9800 . ?
C02V H16 0.9900 . ?
C02V HU 0.9900 . ?
C02V C48 1.47(3) . ?
C02W H17 0.9900 . ?
C02W HV 0.9900 . ?
C02W C032 1.51(2) . ?
C02W C036 1.47(3) . ?
C02X H18 0.9800 . ?
C02X HW 0.9800 . ?
C02X HX 0.9800 . ?
C02X HY 0.9800 . ?
C02X HZ 0.9800 . ?
C02X H21 0.9800 . ?
C02X C034 1.70(4) . ?
C02X C44 1.41(3) . ?
C02Y H19 0.9900 . ?
C02Y H22 0.9900 . ?
C02Y C037 1.56(3) . ?
C02Z H20 0.9900 . ?
C02Z H23 0.9900 . ?
C02Z C034 1.43(4) . ?
C02Z C15 1.51(4) . ?
C030 H03A 0.9800 . ?
C030 H03B 0.9800 . ?
C030 H03C 0.9800 . ?
C031 H03D 0.9800 . ?
C031 H03E 0.9800 . ?
C031 H03F 0.9800 . ?
C032 H03G 0.9900 . ?
C032 H03H 0.9900 . ?
C033 H03I 0.9800 . ?
C033 H03J 0.9800 . ?
C033 H03K 0.9800 . ?
C034 H03L 0.9900 . ?
C034 H03M 0.9900 . ?
C035 H03N 0.9900 . ?
C035 H03O 0.9900 . ?
C035 C4 1.32(4) . ?
C036 H03P 0.9800 . ?
C036 H03Q 0.9800 . ?
C036 H03R 0.9800 . ?
C037 H03S 0.9800 . ?
C037 H03T 0.9800 . ?
C037 H03U 0.9800 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C48 1.55(3) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C11 1.42(5) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P006 Pd01 P007 93.16(8) . . ?
P006 Pd01 Cl 89.66(8) . . ?
P006 Pd01 Cl1 170.64(9) . . ?
P007 Pd01 Cl 177.10(9) . . ?
P007 Pd01 Cl1 87.86(8) . . ?
Cl1 Pd01 Cl 89.46(8) . . ?
C00O Te02 C011 84.4(4) . . ?
C01A Te03 C01J 83.5(4) . . ?
C01Q Te04 C00N 82.8(4) . . ?
C00R Te05 C01N 82.7(4) . . ?
C00M P006 Pd01 114.6(3) . . ?
C00M P006 C012 94.4(4) . . ?
C012 P006 Pd01 119.1(3) . . ?
C01E P006 Pd01 121.5(3) . . ?
C01E P006 C00M 101.5(4) . . ?
C01E P006 C012 101.1(4) . . ?
C00W P007 Pd01 123.4(3) . . ?
C00Y P007 Pd01 111.3(3) . . ?
C00Y P007 C00W 91.4(4) . . ?
C016 P007 Pd01 118.8(3) . . ?
C016 P007 C00W 99.5(4) . . ?
C016 P007 C00Y 108.6(4) . . ?
C00S O00A C02E 115.1(7) . . ?
C00T O00B C01P 113.2(6) . . ?
C00U O00C C01O 118.6(7) . . ?
C017 O00D C026 117.3(7) . . ?
C01I O00E C02C 120.1(7) . . ?
C01V O00F C02I 112.0(8) . . ?
C01C O00G C028 115.3(8) . . ?
C01S O00H C02N 113.4(8) . . ?
C014 O00I C023 117.1(7) . . ?
C018 O00J C01M 119.7(7) . . ?
C01X O00K C02S 115.9(10) . . ?
C01Z O00L C15 112.4(12) . . ?
C02V O00L C01Z 119.0(14) . . ?
C018 C00M P006 137.4(7) . . ?
C01F C00M P006 105.3(7) . . ?
C01F C00M C018 116.8(8) . . ?
C015 C00N Te04 108.6(7) . . ?
C015 C00N C017 117.1(8) . . ?
C017 C00N Te04 134.3(7) . . ?
C010 C00O Te02 108.0(7) . . ?
C01V C00O Te02 131.8(7) . . ?
C01V C00O C010 120.2(9) . . ?
C010 C00P C015 119.0(8) . . ?
C01Q C00P C010 123.0(9) . . ?
C01Q C00P C015 118.0(9) . . ?
C012 C00Q C01D 122.0(9) . . ?
C012 C00Q C01F 117.8(8) . . ?
C01D C00Q C01F 119.8(9) . . ?
C014 C00R Te05 130.7(7) . . ?
C01D C00R Te05 110.1(7) . . ?
C01D C00R C014 119.0(8) . . ?
O00A C00S C00Y 122.0(8) . . ?
O00A C00S C017 117.7(8) . . ?
C00Y C00S C017 120.1(8) . . ?
O00B C00T C00W 120.3(8) . . ?
O00B C00T C01I 120.9(8) . . ?
C01I C00T C00W 118.8(8) . . ?
O00C C00U C012 125.2(8) . . ?
O00C C00U C014 115.6(8) . . ?
C012 C00U C014 119.0(8) . . ?
C00X C00V C010 119.4(9) . . ?
C00X C00V C011 120.0(9) . . ?
C010 C00V C011 120.6(8) . . ?
C00T C00W P007 132.5(7) . . ?
C00X C00W P007 108.1(7) . . ?
C00X C00W C00T 119.0(8) . . ?
C00V C00X C00Z 120.3(9) . . ?
C00W C00X C00V 122.4(9) . . ?
C00W C00X C00Z 117.2(8) . . ?
C00S C00Y P007 134.5(7) . . ?
C00S C00Y C00Z 117.0(8) . . ?
C00Z C00Y P007 108.4(6) . . ?
C00Y C00Z C00X 114.9(8) . . ?
C015 C00Z C00X 121.0(8) . . ?
C015 C00Z C00Y 124.1(8) . . ?
C00O C010 C00P 118.7(9) . . ?
C00O C010 C00V 120.6(8) . . ?
C00P C010 C00V 120.6(8) . . ?
C00V C011 Te02 106.4(7) . . ?
C01I C011 Te02 136.2(7) . . ?
C01I C011 C00V 117.4(8) . . ?
C00Q C012 P006 105.0(7) . . ?
C00Q C012 C00U 118.4(8) . . ?
C00U C012 P006 136.0(7) . . ?
C01F C013 C019 120.1(9) . . ?
C01F C013 C01J 119.0(9) . . ?
C01J C013 C019 120.6(9) . . ?
O00I C014 C00R 117.3(8) . . ?
O00I C014 C00U 121.2(9) . . ?
C00R C014 C00U 121.2(8) . . ?
C00N C015 C00P 119.5(9) . . ?
C00Z C015 C00N 120.9(8) . . ?
C00Z C015 C00P 119.6(8) . . ?
C01G C016 P007 121.1(7) . . ?
C01G C016 C01H 120.5(9) . . ?
C01H C016 P007 117.8(8) . . ?
O00D C017 C00N 125.7(9) . . ?
O00D C017 C00S 113.7(8) . . ?
C00N C017 C00S 120.6(8) . . ?
O00J C018 C00M 126.9(8) . . ?
O00J C018 C01C 112.8(8) . . ?
C00M C018 C01C 120.2(8) . . ?
C01A C019 C013 118.7(10) . . ?
C01B C019 C013 120.7(9) . . ?
C01B C019 C01A 120.5(9) . . ?
C019 C01A Te03 109.5(7) . . ?
C019 C01A C01S 117.5(10) . . ?
C01S C01A Te03 132.8(8) . . ?
C019 C01B C01D 119.8(9) . . ?
C019 C01B C01N 121.8(9) . . ?
C01N C01B C01D 118.3(10) . . ?
O00G C01C C018 119.0(9) . . ?
C01J C01C O00G 119.2(9) . . ?
C01J C01C C018 121.8(9) . . ?
C00Q C01D C01B 119.8(9) . . ?
C00R C01D C00Q 120.4(9) . . ?
C00R C01D C01B 119.7(8) . . ?
C01T C01E P006 119.9(7) . . ?
C01U C01E P006 122.5(7) . . ?
C01U C01E C01T 117.5(8) . . ?
C00M C01F C00Q 117.3(9) . . ?
C00M C01F C013 122.8(9) . . ?
C013 C01F C00Q 119.8(9) . . ?
C016 C01G H01G 119.4 . . ?
C016 C01G C01L 121.3(9) . . ?
C01L C01G H01G 119.4 . . ?
C016 C01H H01H 120.7 . . ?
C01Y C01H C016 118.5(10) . . ?
C01Y C01H H01H 120.7 . . ?
O00E C01I C00T 115.6(8) . . ?
O00E C01I C011 122.2(8) . . ?
C011 C01I C00T 122.2(8) . . ?
C013 C01J Te03 107.7(7) . . ?
C01C C01J Te03 133.0(8) . . ?
C01C C01J C013 119.3(9) . . ?
C01R C01K H01K 120.4 . . ?
C01R C01K C025 119.1(9) . . ?
C025 C01K H01K 120.4 . . ?
C01G C01L H01L 121.1 . . ?
C022 C01L C01G 117.9(10) . . ?
C022 C01L H01L 121.1 . . ?
O00J C01M H01A 110.0 . . ?
O00J C01M H01B 110.0 . . ?
O00J C01M C024 108.4(9) . . ?
H01A C01M H01B 108.4 . . ?
C024 C01M H01A 110.0 . . ?
C024 C01M H01B 110.0 . . ?
C01B C01N Te05 109.2(7) . . ?
C01Z C01N Te05 132.2(8) . . ?
C01Z C01N C01B 118.6(10) . . ?
O00C C01O H01C 110.0 . . ?
O00C C01O H01D 110.0 . . ?
O00C C01O C020 108.4(8) . . ?
H01C C01O H01D 108.4 . . ?
C020 C01O H01C 110.0 . . ?
C020 C01O H01D 110.0 . . ?
O00B C01P H01E 109.9 . . ?
O00B C01P H01F 109.9 . . ?
O00B C01P C02A 108.9(7) . . ?
H01E C01P H01F 108.3 . . ?
C02A C01P H01E 109.9 . . ?
C02A C01P H01F 109.9 . . ?
C00P C01Q Te04 111.0(7) . . ?
C00P C01Q C01X 118.0(9) . . ?
C01X C01Q Te04 131.0(8) . . ?
C01K C01R H01R 119.4 . . ?
C01K C01R C01U 121.2(10) . . ?
C01U C01R H01R 119.4 . . ?
O00H C01S C01A 117.5(10) . . ?
O00H C01S C01Z 121.1(9) . . ?
C01A C01S C01Z 121.3(9) . . ?
C01E C01T H01T 119.3 . . ?
C025 C01T C01E 121.3(10) . . ?
C025 C01T H01T 119.3 . . ?
C01E C01U H01U 119.5 . . ?
C01R C01U C01E 121.0(9) . . ?
C01R C01U H01U 119.5 . . ?
O00F C01V C00O 121.5(9) . . ?
O00F C01V C01X 118.6(9) . . ?
C00O C01V C01X 120.0(8) . . ?
H01I C01W H01J 107.7 . . ?
C023 C01W H01I 108.8 . . ?
C023 C01W H01J 108.8 . . ?
C02H C01W H01I 108.8 . . ?
C02H C01W H01J 108.8 . . ?
C02H C01W C023 113.8(10) . . ?
O00K C01X C01Q 117.3(9) . . ?
O00K C01X C01V 122.5(9) . . ?
C01V C01X C01Q 120.2(9) . . ?
C01H C01Y H01Y 119.6 . . ?
C01H C01Y C022 120.8(10) . . ?
C022 C01Y H01Y 119.6 . . ?
O00L C01Z C01S 118.6(9) . . ?
C01N C01Z O00L 120.9(10) . . ?
C01N C01Z C01S 120.4(9) . . ?
C01O C020 H02A 109.3 . . ?
C01O C020 H02B 109.3 . . ?
H02A C020 H02B 108.0 . . ?
C02F C020 C01O 111.4(10) . . ?
C02F C020 H02A 109.3 . . ?
C02F C020 H02B 109.3 . . ?
H02C C021 H02D 107.8 . . ?
C026 C021 H02C 109.0 . . ?
C026 C021 H02D 109.0 . . ?
C026 C021 C029 113.0(9) . . ?
C029 C021 H02C 109.0 . . ?
C029 C021 H02D 109.0 . . ?
C01L C022 C01Y 121.1(10) . . ?
C01L C022 H022 119.5 . . ?
C01Y C022 H022 119.5 . . ?
O00I C023 C01W 108.7(9) . . ?
O00I C023 H02E 110.0 . . ?
O00I C023 H02F 110.0 . . ?
C01W C023 H02E 110.0 . . ?
C01W C023 H02F 110.0 . . ?
H02E C023 H02F 108.3 . . ?
C01M C024 H02G 108.1 . . ?
C01M C024 H02H 108.1 . . ?
H02G C024 H02H 107.3 . . ?
C02P C024 C01M 116.8(11) . . ?
C02P C024 H02G 108.1 . . ?
C02P C024 H02H 108.1 . . ?
C01K C025 H025 120.1 . . ?
C01T C025 C01K 119.8(10) . . ?
C01T C025 H025 120.1 . . ?
O00D C026 C021 106.3(9) . . ?
O00D C026 H02I 110.5 . . ?
O00D C026 H02J 110.5 . . ?
C021 C026 H02I 110.5 . . ?
C021 C026 H02J 110.5 . . ?
H02I C026 H02J 108.7 . . ?
H02K C027 H02L 107.9 . . ?
C02A C027 H02K 109.2 . . ?
C02A C027 H02L 109.2 . . ?
C02A C027 C02B 111.9(10) . . ?
C02B C027 H02K 109.2 . . ?
C02B C027 H02L 109.2 . . ?
O00G C028 H02M 110.2 . . ?
O00G C028 H02N 110.2 . . ?
O00G C028 C02L 107.4(10) . . ?
H02M C028 H02N 108.5 . . ?
C02L C028 H02M 110.2 . . ?
C02L C028 H02N 110.2 . . ?
C021 C029 H02O 109.5 . . ?
C021 C029 H02P 109.5 . . ?
C021 C029 C02Q 110.9(10) . . ?
H02O C029 H02P 108.0 . . ?
C02Q C029 H02O 109.5 . . ?
C02Q C029 H02P 109.5 . . ?
C01P C02A H02Q 108.8 . . ?
C01P C02A H02R 108.8 . . ?
C027 C02A C01P 113.9(9) . . ?
C027 C02A H02Q 108.8 . . ?
C027 C02A H02R 108.8 . . ?
H02Q C02A H02R 107.7 . . ?
C027 C02B H02S 109.5 . . ?
C027 C02B H02T 109.5 . . ?
C027 C02B H02U 109.5 . . ?
H02S C02B H02T 109.5 . . ?
H02S C02B H02U 109.5 . . ?
H02T C02B H02U 109.5 . . ?
O00E C02C H02V 107.6 . . ?
O00E C02C H02W 107.6 . . ?
H02V C02C H02W 107.1 . . ?
C032 C02C O00E 118.7(12) . . ?
C032 C02C H02V 107.6 . . ?
C032 C02C H02W 107.6 . . ?
H02X C02D H02Y 107.7 . . ?
C02M C02D H02X 108.8 . . ?
C02M C02D H02Y 108.8 . . ?
C02O C02D H02X 108.8 . . ?
C02O C02D H02Y 108.8 . . ?
C02O C02D C02M 113.6(13) . . ?
O00A C02E H02Z 109.7 . . ?
O00A C02E H 109.7 . . ?
O00A C02E C02R 109.8(11) . . ?
H02Z C02E H 108.2 . . ?
C02R C02E H02Z 109.7 . . ?
C02R C02E H 109.7 . . ?
C020 C02F H02 109.1 . . ?
C020 C02F HA 109.1 . . ?
C020 C02F C02U 112.4(12) . . ?
H02 C02F HA 107.8 . . ?
C02U C02F H02 109.1 . . ?
C02U C02F HA 109.1 . . ?
H1 C02G HB 107.6 . . ?
C02K C02G H1 108.6 . . ?
C02K C02G HB 108.6 . . ?
C02K C02G C033 114.7(15) . . ?
C033 C02G H1 108.6 . . ?
C033 C02G HB 108.6 . . ?
C01W C02H H2 108.7 . . ?
C01W C02H HC 108.7 . . ?
H2 C02H HC 107.6 . . ?
C02J C02H C01W 114.4(11) . . ?
C02J C02H H2 108.7 . . ?
C02J C02H HC 108.7 . . ?
O00F C02I H3 110.0 . . ?
O00F C02I HD 110.0 . . ?
O00F C02I C02K 108.5(9) . . ?
H3 C02I HD 108.4 . . ?
C02K C02I H3 110.0 . . ?
C02K C02I HD 110.0 . . ?
C02H C02J H4 109.5 . . ?
C02H C02J HE 109.5 . . ?
C02H C02J HF 109.5 . . ?
H4 C02J HE 109.5 . . ?
H4 C02J HF 109.5 . . ?
HE C02J HF 109.5 . . ?
C02G C02K C02I 113.5(11) . . ?
C02G C02K H5 108.9 . . ?
C02G C02K HG 108.9 . . ?
C02I C02K H5 108.9 . . ?
C02I C02K HG 108.9 . . ?
H5 C02K HG 107.7 . . ?
C028 C02L H6 108.5 . . ?
C028 C02L HH 108.5 . . ?
C028 C02L C02T 115.0(14) . . ?
H6 C02L HH 107.5 . . ?
C02T C02L H6 108.5 . . ?
C02T C02L HH 108.5 . . ?
C02D C02M H7 109.5 . . ?
C02D C02M HI 109.5 . . ?
C02D C02M HJ 109.5 . . ?
H7 C02M HI 109.5 . . ?
H7 C02M HJ 109.5 . . ?
HI C02M HJ 109.5 . . ?
O00H C02N H8 110.6 . . ?
O00H C02N HK 110.6 . . ?
O00H C02N C02O 105.9(9) . . ?
H8 C02N HK 108.7 . . ?
C02O C02N H8 110.6 . . ?
C02O C02N HK 110.6 . . ?
C02D C02O C02N 113.8(10) . . ?
C02D C02O H9 108.8 . . ?
C02D C02O HL 108.8 . . ?
C02N C02O H9 108.8 . . ?
C02N C02O HL 108.8 . . ?
H9 C02O HL 107.7 . . ?
C024 C02P H10 109.4 . . ?
C024 C02P HM 109.4 . . ?
C024 C02P C031 111.0(16) . . ?
H10 C02P HM 108.0 . . ?
C031 C02P H10 109.4 . . ?
C031 C02P HM 109.4 . . ?
C029 C02Q H11 109.5 . . ?
C029 C02Q HN 109.5 . . ?
C029 C02Q HO 109.5 . . ?
H11 C02Q HN 109.5 . . ?
H11 C02Q HO 109.5 . . ?
HN C02Q HO 109.5 . . ?
C02E C02R H12 108.6 . . ?
C02E C02R HP 108.6 . . ?
H12 C02R HP 107.6 . . ?
C02Y C02R C02E 114.6(17) . . ?
C02Y C02R H12 108.6 . . ?
C02Y C02R HP 108.6 . . ?
O00K C02S H13 109.4 . . ?
O00K C02S HQ 109.4 . . ?
O00K C02S C035 111.2(16) . . ?
H13 C02S HQ 108.0 . . ?
C035 C02S H13 109.4 . . ?
C035 C02S HQ 109.4 . . ?
C02L C02T H14 108.6 . . ?
C02L C02T HR 108.6 . . ?
C02L C02T C030 114.5(18) . . ?
H14 C02T HR 107.6 . . ?
C030 C02T H14 108.6 . . ?
C030 C02T HR 108.6 . . ?
C02F C02U H15 109.5 . . ?
C02F C02U HS 109.5 . . ?
C02F C02U HT 109.5 . . ?
H15 C02U HS 109.5 . . ?
H15 C02U HT 109.5 . . ?
HS C02U HT 109.5 . . ?
O00L C02V H16 109.7 . . ?
O00L C02V HU 109.7 . . ?
O00L C02V C48 110(2) . . ?
H16 C02V HU 108.2 . . ?
C48 C02V H16 109.7 . . ?
C48 C02V HU 109.7 . . ?
H17 C02W HV 107.0 . . ?
C032 C02W H17 107.6 . . ?
C032 C02W HV 107.6 . . ?
C036 C02W H17 107.6 . . ?
C036 C02W HV 107.6 . . ?
C036 C02W C032 118.9(16) . . ?
H18 C02X HW 109.5 . . ?
H18 C02X HX 109.5 . . ?
HW C02X HX 109.5 . . ?
HY C02X HZ 109.5 . . ?
HY C02X H21 109.5 . . ?
HZ C02X H21 109.5 . . ?
C034 C02X H18 109.5 . . ?
C034 C02X HW 109.5 . . ?
C034 C02X HX 109.5 . . ?
C44 C02X HY 109.5 . . ?
C44 C02X HZ 109.5 . . ?
C44 C02X H21 109.5 . . ?
C02R C02Y H19 108.8 . . ?
C02R C02Y H22 108.8 . . ?
C02R C02Y C037 113.8(18) . . ?
H19 C02Y H22 107.7 . . ?
C037 C02Y H19 108.8 . . ?
C037 C02Y H22 108.8 . . ?
H20 C02Z H23 108.0 . . ?
C034 C02Z H20 109.5 . . ?
C034 C02Z H23 109.5 . . ?
C034 C02Z C15 111(3) . . ?
C15 C02Z H20 109.5 . . ?
C15 C02Z H23 109.5 . . ?
C02T C030 H03A 109.5 . . ?
C02T C030 H03B 109.5 . . ?
C02T C030 H03C 109.5 . . ?
H03A C030 H03B 109.5 . . ?
H03A C030 H03C 109.5 . . ?
H03B C030 H03C 109.5 . . ?
C02P C031 H03D 109.5 . . ?
C02P C031 H03E 109.5 . . ?
C02P C031 H03F 109.5 . . ?
H03D C031 H03E 109.5 . . ?
H03D C031 H03F 109.5 . . ?
H03E C031 H03F 109.5 . . ?
C02C C032 C02W 115.0(15) . . ?
C02C C032 H03G 108.5 . . ?
C02C C032 H03H 108.5 . . ?
C02W C032 H03G 108.5 . . ?
C02W C032 H03H 108.5 . . ?
H03G C032 H03H 107.5 . . ?
C02G C033 H03I 109.5 . . ?
C02G C033 H03J 109.5 . . ?
C02G C033 H03K 109.5 . . ?
H03I C033 H03J 109.5 . . ?
H03I C033 H03K 109.5 . . ?
H03J C033 H03K 109.5 . . ?
C02X C034 H03L 110.1 . . ?
C02X C034 H03M 110.1 . . ?
C02Z C034 C02X 108(2) . . ?
C02Z C034 H03L 110.1 . . ?
C02Z C034 H03M 110.1 . . ?
H03L C034 H03M 108.4 . . ?
C02S C035 H03N 108.7 . . ?
C02S C035 H03O 108.7 . . ?
H03N C035 H03O 107.6 . . ?
C4 C035 C02S 114(3) . . ?
C4 C035 H03N 108.7 . . ?
C4 C035 H03O 108.7 . . ?
C02W C036 H03P 109.5 . . ?
C02W C036 H03Q 109.5 . . ?
C02W C036 H03R 109.5 . . ?
H03P C036 H03Q 109.5 . . ?
H03P C036 H03R 109.5 . . ?
H03Q C036 H03R 109.5 . . ?
C02Y C037 H03S 109.5 . . ?
C02Y C037 H03T 109.5 . . ?
C02Y C037 H03U 109.5 . . ?
H03S C037 H03T 109.5 . . ?
H03S C037 H03U 109.5 . . ?
H03T C037 H03U 109.5 . . ?
C02X C44 H44A 110.4 . . ?
C02X C44 H44B 110.4 . . ?
C02X C44 C48 106.5(19) . . ?
H44A C44 H44B 108.6 . . ?
C48 C44 H44A 110.4 . . ?
C48 C44 H44B 110.4 . . ?
C02V C48 C44 116(2) . . ?
C02V C48 H48A 108.3 . . ?
C02V C48 H48B 108.3 . . ?
C44 C48 H48A 108.3 . . ?
C44 C48 H48B 108.3 . . ?
H48A C48 H48B 107.4 . . ?
O00L C15 H15A 108.7 . . ?
O00L C15 H15B 108.7 . . ?
C02Z C15 O00L 114(2) . . ?
C02Z C15 H15A 108.7 . . ?
C02Z C15 H15B 108.7 . . ?
H15A C15 H15B 107.6 . . ?
C035 C4 H4A 105.1 . . ?
C035 C4 H4B 105.1 . . ?
C035 C4 C11 129(4) . . ?
H4A C4 H4B 105.9 . . ?
C11 C4 H4A 105.1 . . ?
C11 C4 H4B 105.1 . . ?
C4 C11 H11A 109.5 . . ?
C4 C11 H11B 109.5 . . ?
C4 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pd01 P006 C00M C018 60.1(10) . . . . ?
Pd01 P006 C00M C01F -128.7(5) . . . . ?
Pd01 P006 C012 C00Q 124.8(5) . . . . ?
Pd01 P006 C012 C00U -64.7(10) . . . . ?
Pd01 P006 C01E C01T 73.0(8) . . . . ?
Pd01 P006 C01E C01U -111.1(8) . . . . ?
Pd01 P007 C00W C00T 71.1(9) . . . . ?
Pd01 P007 C00W C00X -116.8(6) . . . . ?
Pd01 P007 C00Y C00S -49.9(9) . . . . ?
Pd01 P007 C00Y C00Z 125.9(5) . . . . ?
Pd01 P007 C016 C01G -31.5(8) . . . . ?
Pd01 P007 C016 C01H 157.8(6) . . . . ?
Te02 C00O C010 C00P -178.9(6) . . . . ?
Te02 C00O C010 C00V -1.5(10) . . . . ?
Te02 C00O C01V O00F -1.7(14) . . . . ?
Te02 C00O C01V C01X 178.7(7) . . . . ?
Te02 C011 C01I O00E 1.0(14) . . . . ?
Te02 C011 C01I C00T 180.0(7) . . . . ?
Te03 C01A C01S O00H -8.7(13) . . . . ?
Te03 C01A C01S C01Z 174.6(7) . . . . ?
Te04 C00N C015 C00P 1.6(10) . . . . ?
Te04 C00N C015 C00Z -179.9(7) . . . . ?
Te04 C00N C017 O00D -2.4(15) . . . . ?
Te04 C00N C017 C00S 174.9(7) . . . . ?
Te04 C01Q C01X O00K -1.5(14) . . . . ?
Te04 C01Q C01X C01V 178.0(7) . . . . ?
Te05 C00R C014 O00I -1.8(12) . . . . ?
Te05 C00R C014 C00U 172.5(6) . . . . ?
Te05 C00R C01D C00Q -175.6(7) . . . . ?
Te05 C00R C01D C01B 0.0(10) . . . . ?
Te05 C01N C01Z O00L -0.4(14) . . . . ?
Te05 C01N C01Z C01S -176.7(7) . . . . ?
P006 C00M C018 O00J -6.4(16) . . . . ?
P006 C00M C018 C01C 170.4(7) . . . . ?
P006 C00M C01F C00Q 3.3(9) . . . . ?
P006 C00M C01F C013 -172.4(7) . . . . ?
P006 C01E C01T C025 174.4(8) . . . . ?
P006 C01E C01U C01R -175.7(8) . . . . ?
P007 C00W C00X C00V -175.7(7) . . . . ?
P007 C00W C00X C00Z 1.0(10) . . . . ?
P007 C00Y C00Z C00X 1.8(9) . . . . ?
P007 C00Y C00Z C015 179.8(7) . . . . ?
P007 C016 C01G C01L -169.5(7) . . . . ?
P007 C016 C01H C01Y 170.1(7) . . . . ?
O00A C00S C00Y P007 -0.2(14) . . . . ?
O00A C00S C00Y C00Z -175.7(7) . . . . ?
O00A C00S C017 O00D -2.9(11) . . . . ?
O00A C00S C017 C00N 179.4(8) . . . . ?
O00A C02E C02R C02Y 76.4(18) . . . . ?
O00B C00T C00W P007 -5.9(12) . . . . ?
O00B C00T C00W C00X -177.2(8) . . . . ?
O00B C00T C01I O00E -2.9(11) . . . . ?
O00B C00T C01I C011 178.0(8) . . . . ?
O00B C01P C02A C027 -66.7(12) . . . . ?
O00C C00U C012 P006 5.9(15) . . . . ?
O00C C00U C012 C00Q 175.5(8) . . . . ?
O00C C00U C014 O00I 0.1(12) . . . . ?
O00C C00U C014 C00R -174.0(8) . . . . ?
O00C C01O C020 C02F 178.5(10) . . . . ?
O00E C02C C032 C02W 49(2) . . . . ?
O00F C01V C01X O00K -0.8(14) . . . . ?
O00F C01V C01X C01Q 179.7(8) . . . . ?
O00F C02I C02K C02G 65.2(16) . . . . ?
O00G C01C C01J Te03 4.5(13) . . . . ?
O00G C01C C01J C013 -178.2(8) . . . . ?
O00G C028 C02L C02T -62.6(17) . . . . ?
O00H C01S C01Z O00L 7.3(13) . . . . ?
O00H C01S C01Z C01N -176.3(8) . . . . ?
O00H C02N C02O C02D 67.9(14) . . . . ?
O00J C018 C01C O00G -3.9(12) . . . . ?
O00J C018 C01C C01J 175.7(8) . . . . ?
O00J C01M C024 C02P -64.5(14) . . . . ?
O00K C02S C035 C4 -75(3) . . . . ?
O00L C02V C48 C44 170(2) . . . . ?
C00M P006 C012 C00Q 3.5(6) . . . . ?
C00M P006 C012 C00U 174.0(9) . . . . ?
C00M P006 C01E C01T -158.5(8) . . . . ?
C00M P006 C01E C01U 17.4(9) . . . . ?
C00M C018 C01C O00G 178.9(8) . . . . ?
C00M C018 C01C C01J -1.5(14) . . . . ?
C00O C01V C01X O00K 178.7(9) . . . . ?
C00O C01V C01X C01Q -0.7(14) . . . . ?
C00P C01Q C01X O00K -178.3(9) . . . . ?
C00P C01Q C01X C01V 1.2(14) . . . . ?
C00S O00A C02E C02R -170.5(11) . . . . ?
C00S C00Y C00Z C00X 178.4(8) . . . . ?
C00S C00Y C00Z C015 -3.6(13) . . . . ?
C00T O00B C01P C02A -171.2(8) . . . . ?
C00T C00W C00X C00V -2.4(13) . . . . ?
C00T C00W C00X C00Z 174.3(8) . . . . ?
C00U O00C C01O C020 166.3(8) . . . . ?
C00V C00X C00Z C00Y 174.9(8) . . . . ?
C00V C00X C00Z C015 -3.2(13) . . . . ?
C00V C011 C01I O00E -178.2(7) . . . . ?
C00V C011 C01I C00T 0.8(13) . . . . ?
C00W P007 C00Y C00S -176.8(9) . . . . ?
C00W P007 C00Y C00Z -1.0(6) . . . . ?
C00W P007 C016 C01G 105.2(8) . . . . ?
C00W P007 C016 C01H -65.4(8) . . . . ?
C00W C00T C01I O00E 175.8(7) . . . . ?
C00W C00T C01I C011 -3.3(12) . . . . ?
C00W C00X C00Z C00Y -2.0(12) . . . . ?
C00W C00X C00Z C015 -180.0(8) . . . . ?
C00X C00V C010 C00O 179.7(8) . . . . ?
C00X C00V C010 C00P -2.9(13) . . . . ?
C00X C00V C011 Te02 -178.4(7) . . . . ?
C00X C00V C011 C01I 1.0(12) . . . . ?
C00X C00Z C015 C00N -177.3(8) . . . . ?
C00X C00Z C015 C00P 1.2(13) . . . . ?
C00Y P007 C00W C00T -172.1(8) . . . . ?
C00Y P007 C00W C00X 0.0(7) . . . . ?
C00Y P007 C016 C01G -160.1(7) . . . . ?
C00Y P007 C016 C01H 29.3(8) . . . . ?
C00Y C00S C017 O00D -177.8(8) . . . . ?
C00Y C00S C017 C00N 4.6(13) . . . . ?
C00Y C00Z C015 C00N 4.9(14) . . . . ?
C00Y C00Z C015 C00P -176.6(8) . . . . ?
C010 C00O C01V O00F 179.8(8) . . . . ?
C010 C00O C01V C01X 0.2(14) . . . . ?
C010 C00P C015 C00N 178.4(8) . . . . ?
C010 C00P C015 C00Z -0.2(13) . . . . ?
C010 C00P C01Q Te04 -178.5(7) . . . . ?
C010 C00P C01Q C01X -1.1(14) . . . . ?
C010 C00V C00X C00W -179.4(8) . . . . ?
C010 C00V C00X C00Z 3.9(13) . . . . ?
C010 C00V C011 Te02 0.8(10) . . . . ?
C010 C00V C011 C01I -179.8(8) . . . . ?
C011 C00V C00X C00W -0.1(13) . . . . ?
C011 C00V C00X C00Z -176.8(8) . . . . ?
C011 C00V C010 C00O 0.5(13) . . . . ?
C011 C00V C010 C00P 177.8(8) . . . . ?
C012 P006 C00M C018 -175.0(10) . . . . ?
C012 P006 C00M C01F -3.8(6) . . . . ?
C012 P006 C01E C01T -61.6(8) . . . . ?
C012 P006 C01E C01U 114.3(8) . . . . ?
C012 C00Q C01D C00R 2.4(13) . . . . ?
C012 C00Q C01D C01B -173.2(8) . . . . ?
C012 C00Q C01F C00M -0.7(12) . . . . ?
C012 C00Q C01F C013 175.2(8) . . . . ?
C012 C00U C014 O00I 175.7(8) . . . . ?
C012 C00U C014 C00R 1.7(12) . . . . ?
C013 C019 C01A Te03 -0.8(11) . . . . ?
C013 C019 C01A C01S 174.9(8) . . . . ?
C013 C019 C01B C01D 1.0(13) . . . . ?
C013 C019 C01B C01N -174.5(8) . . . . ?
C014 O00I C023 C01W 163.0(9) . . . . ?
C014 C00R C01D C00Q -0.4(13) . . . . ?
C014 C00R C01D C01B 175.2(8) . . . . ?
C014 C00U C012 P006 -169.3(7) . . . . ?
C014 C00U C012 C00Q 0.3(12) . . . . ?
C015 C00N C017 O00D 179.3(8) . . . . ?
C015 C00N C017 C00S -3.4(13) . . . . ?
C015 C00P C010 C00O 178.4(8) . . . . ?
C015 C00P C010 C00V 1.0(13) . . . . ?
C015 C00P C01Q Te04 3.6(10) . . . . ?
C015 C00P C01Q C01X -178.9(8) . . . . ?
C016 P007 C00W C00T -63.0(9) . . . . ?
C016 P007 C00W C00X 109.1(7) . . . . ?
C016 P007 C00Y C00S 82.7(9) . . . . ?
C016 P007 C00Y C00Z -101.5(6) . . . . ?
C016 C01G C01L C022 -0.1(15) . . . . ?
C016 C01H C01Y C022 -0.3(15) . . . . ?
C017 O00D C026 C021 -150.1(8) . . . . ?
C017 C00N C015 C00P -179.7(8) . . . . ?
C017 C00N C015 C00Z -1.2(13) . . . . ?
C017 C00S C00Y P007 174.4(7) . . . . ?
C017 C00S C00Y C00Z -1.1(12) . . . . ?
C018 O00J C01M C024 -168.4(8) . . . . ?
C018 C00M C01F C00Q 176.7(8) . . . . ?
C018 C00M C01F C013 0.9(13) . . . . ?
C018 C01C C01J Te03 -175.0(7) . . . . ?
C018 C01C C01J C013 2.3(14) . . . . ?
C019 C013 C01F C00M 173.2(8) . . . . ?
C019 C013 C01F C00Q -2.4(13) . . . . ?
C019 C013 C01J Te03 3.1(10) . . . . ?
C019 C013 C01J C01C -174.8(8) . . . . ?
C019 C01A C01S O00H 176.8(8) . . . . ?
C019 C01A C01S C01Z 0.2(14) . . . . ?
C019 C01B C01D C00Q -0.9(13) . . . . ?
C019 C01B C01D C00R -176.5(8) . . . . ?
C019 C01B C01N Te05 176.8(7) . . . . ?
C019 C01B C01N C01Z -0.7(14) . . . . ?
C01A C019 C01B C01D 176.6(9) . . . . ?
C01A C019 C01B C01N 1.1(14) . . . . ?
C01A C01S C01Z O00L -176.2(8) . . . . ?
C01A C01S C01Z C01N 0.2(14) . . . . ?
C01B C019 C01A Te03 -176.5(7) . . . . ?
C01B C019 C01A C01S -0.8(14) . . . . ?
C01B C01N C01Z O00L 176.3(8) . . . . ?
C01B C01N C01Z C01S 0.0(13) . . . . ?
C01C O00G C028 C02L 172.7(11) . . . . ?
C01D C00Q C012 P006 170.2(7) . . . . ?
C01D C00Q C012 C00U -2.3(13) . . . . ?
C01D C00Q C01F C00M -173.4(8) . . . . ?
C01D C00Q C01F C013 2.5(13) . . . . ?
C01D C00R C014 O00I -175.9(8) . . . . ?
C01D C00R C014 C00U -1.6(13) . . . . ?
C01D C01B C01N Te05 1.2(10) . . . . ?
C01D C01B C01N C01Z -176.2(8) . . . . ?
C01E P006 C00M C018 -72.7(10) . . . . ?
C01E P006 C00M C01F 98.5(6) . . . . ?
C01E P006 C012 C00Q -99.1(6) . . . . ?
C01E P006 C012 C00U 71.4(10) . . . . ?
C01E C01T C025 C01K 2.1(17) . . . . ?
C01F C00M C018 O00J -176.8(8) . . . . ?
C01F C00M C018 C01C -0.1(12) . . . . ?
C01F C00Q C012 P006 -2.3(9) . . . . ?
C01F C00Q C012 C00U -174.8(8) . . . . ?
C01F C00Q C01D C00R 174.7(8) . . . . ?
C01F C00Q C01D C01B -0.8(13) . . . . ?
C01F C013 C019 C01A -175.0(8) . . . . ?
C01F C013 C019 C01B 0.7(14) . . . . ?
C01F C013 C01J Te03 176.5(7) . . . . ?
C01F C013 C01J C01C -1.4(13) . . . . ?
C01G C016 C01H C01Y -0.6(14) . . . . ?
C01G C01L C022 C01Y -0.8(15) . . . . ?
C01H C016 C01G C01L 0.8(14) . . . . ?
C01H C01Y C022 C01L 1.1(16) . . . . ?
C01I O00E C02C C032 136.1(14) . . . . ?
C01I C00T C00W P007 175.4(7) . . . . ?
C01I C00T C00W C00X 4.0(12) . . . . ?
C01J C013 C019 C01A -1.7(13) . . . . ?
C01J C013 C019 C01B 174.0(8) . . . . ?
C01J C013 C01F C00M -0.2(13) . . . . ?
C01J C013 C01F C00Q -175.8(8) . . . . ?
C01K C01R C01U C01E 0.8(16) . . . . ?
C01M O00J C018 C00M -8.4(13) . . . . ?
C01M O00J C018 C01C 174.6(8) . . . . ?
C01M C024 C02P C031 -174.2(14) . . . . ?
C01N C01B C01D C00Q 174.8(8) . . . . ?
C01N C01B C01D C00R -0.8(13) . . . . ?
C01O O00C C00U C012 43.6(12) . . . . ?
C01O O00C C00U C014 -141.1(8) . . . . ?
C01O C020 C02F C02U -178.4(12) . . . . ?
C01P O00B C00T C00W 106.9(9) . . . . ?
C01P O00B C00T C01I -74.4(10) . . . . ?
C01Q C00P C010 C00O 0.6(14) . . . . ?
C01Q C00P C010 C00V -176.8(9) . . . . ?
C01Q C00P C015 C00N -3.7(13) . . . . ?
C01Q C00P C015 C00Z 177.8(9) . . . . ?
C01R C01K C025 C01T -0.9(16) . . . . ?
C01S O00H C02N C02O -160.7(10) . . . . ?
C01T C01E C01U C01R 0.3(14) . . . . ?
C01U C01E C01T C025 -1.7(15) . . . . ?
C01V O00F C02I C02K -176.5(11) . . . . ?
C01V C00O C010 C00P -0.1(13) . . . . ?
C01V C00O C010 C00V 177.3(8) . . . . ?
C01X O00K C02S C035 160.9(14) . . . . ?
C01Z O00L C02V C48 173.2(16) . . . . ?
C01Z O00L C15 C02Z -180(2) . . . . ?
C023 O00I C014 C00R -124.6(10) . . . . ?
C023 O00I C014 C00U 61.1(11) . . . . ?
C023 C01W C02H C02J 179.8(11) . . . . ?
C025 C01K C01R C01U -0.5(16) . . . . ?
C026 O00D C017 C00N -38.0(13) . . . . ?
C026 O00D C017 C00S 144.5(8) . . . . ?
C026 C021 C029 C02Q 172.0(11) . . . . ?
C028 O00G C01C C018 84.5(11) . . . . ?
C028 O00G C01C C01J -95.0(12) . . . . ?
C028 C02L C02T C030 175.7(15) . . . . ?
C029 C021 C026 O00D -63.4(11) . . . . ?
C02B C027 C02A C01P -174.9(10) . . . . ?
C02C O00E C01I C00T 136.6(10) . . . . ?
C02C O00E C01I C011 -44.4(13) . . . . ?
C02E O00A C00S C00Y -97.8(11) . . . . ?
C02E O00A C00S C017 87.5(11) . . . . ?
C02E C02R C02Y C037 174.1(18) . . . . ?
C02H C01W C023 O00I 171.7(9) . . . . ?
C02I O00F C01V C00O -83.2(13) . . . . ?
C02I O00F C01V C01X 96.3(12) . . . . ?
C02M C02D C02O C02N 176.0(12) . . . . ?
C02N O00H C01S C01A 100.3(11) . . . . ?
C02N O00H C01S C01Z -83.0(12) . . . . ?
C02S O00K C01X C01Q -117.6(11) . . . . ?
C02S O00K C01X C01V 62.9(14) . . . . ?
C02S C035 C4 C11 -126(5) . . . . ?
C02V O00L C01Z C01N 115.9(17) . . . . ?
C02V O00L C01Z C01S -67.8(18) . . . . ?
C02V O00L C15 C02Z 70(4) . . . . ?
C02X C44 C48 C02V 170(2) . . . . ?
C033 C02G C02K C02I 62.8(18) . . . . ?
C034 C02X C44 C48 -27(2) . . . . ?
C034 C02Z C15 O00L -72(3) . . . . ?
C036 C02W C032 C02C 75(2) . . . . ?
C44 C02X C034 C02Z 56(3) . . . . ?
C15 O00L C01Z C01N 84.1(19) . . . . ?
C15 O00L C01Z C01S -99.5(18) . . . . ?
C15 O00L C02V C48 -102(4) . . . . ?
C15 C02Z C034 C02X -173(2) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_6-PtCl2
_database_code_depnum_ccdc_archive 'CCDC 2331340'
loop_
_audit_author_name
_audit_author_address
'fenglj fenglj'
;Lanzhou university
China
;
_audit_update_record             
;
2024-05-15 deposited with the CCDC.	2024-11-21 downloaded from the CCDC.
;
_audit_creation_date             2023-08-17
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelxl_version_number           2013-2
_chemical_name_common            6-PtCl2
_chemical_name_systematic        6-PtCl2
_chemical_formula_moiety         'C96 H118 Cl2 O12 P2 Pt Te4'
_chemical_formula_sum            'C96 H118 Cl2 O12 P2 Pt Te4'
_chemical_formula_weight         2302.23
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -4.5932 6.9264 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Te Te -0.1759 6.3531 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   16.26452(15)
_cell_length_b                   16.53506(16)
_cell_length_c                   19.14664(18)
_cell_angle_alpha                83.1891(8)
_cell_angle_beta                 65.4490(9)
_cell_angle_gamma                88.1601(8)
_cell_volume                     4649.78(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    45990
_cell_measurement_temperature    129.99(10)
_cell_measurement_theta_max      74.9940
_cell_measurement_theta_min      2.5320
_shelx_estimated_absorpt_T_max   0.369
_shelx_estimated_absorpt_T_min   0.247
_exptl_absorpt_coefficient_mu    13.850
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.44751
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.644
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2280
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0722
_diffrn_reflns_av_unetI/netI     0.0536
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.932
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            61442
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.932
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.846
_diffrn_reflns_theta_min         2.554
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      129.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.932
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     65.00  91.00   0.50    0.05    --  109.26 -94.00 120.00   52
  2  ω     36.00  67.00   0.50    0.05    --  109.26 -61.00  60.00   62
  3  ω     42.00  68.00   0.50    0.05    --  109.26 -61.00 -30.00   52
  4  ω     66.00 110.00   0.50    0.05    --  109.26-125.00   0.00   88
  5  ω     41.00  77.00   0.50    0.05    --   43.05-179.00 120.00   72
  6  ω     92.00 119.00   0.50    0.05    --   43.05-179.00 120.00   54
  7  ω      6.00  39.00   0.50    0.05    --   43.05 -37.00  90.00   66
  8  ω    -33.00  39.00   0.50    0.05    --   43.05 -37.00  30.00  144
  9  ω    -37.00  23.00   0.50    0.05    --   43.05 -19.00 -90.00  120
 10  ω    -19.00  76.00   0.50    0.05    --   43.05 -87.00-176.00  190
 11  ω     55.00  90.00   0.50    0.05    --  109.26 -87.00-176.00   70
 12  ω    -11.00  15.00   0.50    0.05    --   43.05 -19.00-180.00   52
 13  ω     87.00 156.00   0.50    0.05    --  109.26  61.00 -90.00  138
 14  ω     99.00 145.00   0.50    0.05    --  109.26  87.00 -58.00   92
 15  ω    -37.00  21.00   0.50    0.05    --   43.05 -19.00 150.00  116
 16  ω    -34.00   2.00   0.50    0.05    --   43.05 -37.00  90.00   72
 17  ω    -55.00  14.00   0.50    0.05    --  -43.05  87.00 -58.00  138
 18  ω    -90.00 -64.00   0.50    0.05    -- -100.00  87.00 -58.00   52
 19  ω    -56.00 -30.00   0.50    0.05    -- -100.00  87.00 -58.00   52
 20  ω    -54.00 -24.00   0.50    0.05    -- -100.00  45.00 -60.00   60
 21  ω    -54.00 -29.00   0.50    0.05    -- -100.00  45.00-150.00   50
 22  ω    -92.00 -31.00   0.50    0.05    -- -100.00 125.00 -60.00  122
 23  ω    -64.00 -38.00   0.50    0.05    -- -100.00 141.00-109.66   52
 24  ω   -103.00 -27.00   0.50    0.05    -- -100.00  77.00 -60.00  152
 25  ω    -56.00 -31.00   0.50    0.05    -- -100.00 141.00  42.98   50
 26  ω    -66.00 -37.00   0.50    0.05    -- -100.00 113.00 120.20   58
 27  ω    -72.00 -26.00   0.50    0.05    -- -100.00 125.00 150.00   92
 28  ω    -52.00 -24.00   0.50    0.05    -- -100.00  45.00  60.00   56
 29  ω    -54.00 -29.00   0.50    0.05    -- -100.00  45.00  30.00   50
 30  ω    -75.00 -50.00   0.50    0.05    -- -100.00 -15.00  60.00   50
 31  ω    -74.00 -42.00   0.50    0.05    -- -100.00  61.00 150.00   64
 32  ω    -54.00 -26.00   0.50    0.05    -- -100.00  45.00 150.00   56
 33  ω    -88.00 -62.00   0.50    0.05    -- -100.00  77.00  60.00   52
 34  ω    -98.00 -37.00   0.50    0.05    -- -100.00 125.00   0.00  122
 35  ω   -119.00 -73.00   0.50    0.05    -- -100.00 141.00  42.98   92
 36  ω   -108.00 -83.00   0.50    0.05    -- -100.00 113.00 120.20   50
 37  ω   -112.00 -82.00   0.50    0.05    -- -100.00 125.00 150.00   60
 38  ω   -126.00 -52.00   0.50    0.05    -- -100.00 144.00  -7.92  148
 39  ω   -109.00 -44.00   0.50    0.05    -- -100.00  77.00-120.00  130
 40  ω   -112.00 -52.00   0.50    0.05    -- -100.00 125.00-180.00  120
 41  ω   -123.00 -79.00   0.50    0.05    -- -100.00 141.00-109.66   88
 42  ω   -177.00-135.00   0.50    0.05    -- -100.00 -15.00  60.00   84
 43  ω   -175.00 -77.00   0.50    0.05    -- -100.00 -30.00  90.00  196
 44  ω   -163.00 -88.00   0.50    0.05    -- -100.00 -94.00-120.00  150
 45  ω   -130.00 -79.00   0.50    0.05    -- -100.00 -30.00-150.00  102
 46  ω   -173.00-141.00   0.50    0.05    -- -100.00 -30.00-150.00   64
 47  ω   -148.00 -84.00   0.50    0.05    -- -100.00 -87.00-176.00  128
 48  ω   -118.00 -89.00   0.50    0.05    --  -43.05-179.00-180.00   58
 49  ω   -163.00 -90.00   0.50    0.05    -- -100.00 -94.00 -60.00  146
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0907917000
_diffrn_orient_matrix_UB_12      0.0475319000
_diffrn_orient_matrix_UB_13      -0.0366145000
_diffrn_orient_matrix_UB_21      0.0302293000
_diffrn_orient_matrix_UB_22      -0.0473559000
_diffrn_orient_matrix_UB_23      -0.0709608000
_diffrn_orient_matrix_UB_31      -0.0411194000
_diffrn_orient_matrix_UB_32      0.0656177000
_diffrn_orient_matrix_UB_33      -0.0394356000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                16911
_reflns_number_total             18064
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2013/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         2.096
_refine_diff_density_min         -4.990
_refine_diff_density_rms         0.207
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1083
_refine_ls_number_reflns         18064
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.0554
_refine_ls_R_factor_gt           0.0534
_refine_ls_restrained_S_all      1.018
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.1053P)²+8.0683P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1441
_refine_ls_wR_factor_ref         0.1465
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C036) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C19)
\\sim Ueq, Uanis(C8) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms
of 0.02
3. Others
 Fixed Sof: H02e(0.65) H02f(0.65) H02g(0.35) H02h(0.35) C036(0.75) H03o(0.75)
 H03p(0.75) C2(0.65) H2a(0.65) H2b(0.65) C6(0.35) H6a(0.35) H6b(0.35) C19(0.25)
 H19a(0.25) H19b(0.25) H8aa(0.75) H8ab(0.75) H8ac(0.75) H8bd(0.25) H8be(0.25)
 H8bf(0.25)
4.a Secondary CH2 refined with riding coordinates:
 C01I(H01a,H01b), C01M(H01d,H01e), C01P(H01f,H01g), C01Q(H01h,H01i), C01S(H01j,
 H01l), C01T(H01m,H01n), C01W(H01o,H01p), C01Y(H01q,H01r), C020(H02a,H02b),
 C021(H02c,H02d), C022(H02e,H02f), C022(H02g,H02h), C023(H02i,H02j), C024(H02k,
 H02l), C025(H02m,H02n), C028(H02r,H02s), C029(H02t,H02u), C02C(H02x,H02y),
 C02D(H02z,H), C02F(H1,Ha), C02G(H2,Hb), C02H(H3,Hc), C02K(H6,Hf), C02L(H7,Hg),
 C02N(H9,Hj), C02O(H10,Hk), C02R(H13,Hn), C02S(H14,Ho), C02T(H15,Hp), C02U(H16,
 Hq), C02X(H19,Hv), C030(H03a,H03b), C031(H03c,H03d), C032(H03e,H03f),
 C035(H03m,H03n), C036(H03o,H03p), C2(H2a,H2b), C6(H6a,H6b), C19(H19a,H19b)
4.b Me refined with riding coordinates:
 C8(H8aa,H8ab,H8ac), C8(H8bd,H8be,H8bf)
4.c Aromatic/amide H refined with riding coordinates:
 C010(H010), C01C(H01C), C01K(H01K), C01X(H01X), C027(H027), C02A(H02v),
 C02B(H02w), C02E(H02), C02I(H4), C02P(H11)
4.d Idealised Me refined as rotating group:
 C026(H02o,H02p,H02q), C02J(H5,Hd,He), C02M(H8,Hh,Hi), C02Q(H12,Hl,Hm),
 C02V(H17,Hr,Hs), C02W(H18,Ht,Hu), C02Y(H20,Hw,Hx), C02Z(H21,Hy,Hz), C033(H03g,
 H03h,H03i), C034(H03j,H03k,H03l), C037(H03q,H03r,H03s)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Pt00 Pt 0.28021(2) 0.80356(2) 0.29377(2) 0.02092(8) Uani 1 1 d . . . . .
Te2 Te 0.67260(2) 0.58651(2) 0.43235(2) 0.02443(9) Uani 1 1 d . . . . .
Te Te 0.72554(2) 0.55675(2) 0.05671(2) 0.02963(9) Uani 1 1 d . . . . .
Te3 Te 0.62695(2) 0.82971(2) 0.50714(2) 0.03097(10) Uani 1 1 d . . . . .
Te1 Te 0.83393(2) 0.78930(2) 0.11410(2) 0.03378(10) Uani 1 1 d . . . . .
P006 P 0.33954(8) 0.68607(7) 0.31988(6) 0.0196(2) Uani 1 1 d . . . . .
P007 P 0.39556(8) 0.87789(7) 0.28836(7) 0.0216(2) Uani 1 1 d . . . . .
Cl Cl 0.16723(8) 0.72764(8) 0.28329(8) 0.0329(3) Uani 1 1 d . . . . .
Cl1 Cl 0.21465(9) 0.91930(8) 0.25762(8) 0.0357(3) Uani 1 1 d . . . . .
O00A O 0.3159(2) 0.70038(19) 0.50058(18) 0.0231(7) Uani 1 1 d . . . . .
O00B O 0.3700(2) 0.6654(2) 0.1344(2) 0.0283(7) Uani 1 1 d . . . . .
O00C O 0.4445(2) 0.6615(2) 0.55064(18) 0.0232(7) Uani 1 1 d . . . . .
O00D O 0.5161(3) 0.8553(3) 0.0838(2) 0.0339(8) Uani 1 1 d . . . . .
O00E O 0.3914(3) 0.8728(2) 0.57226(19) 0.0272(7) Uani 1 1 d . . . . .
O00F O 0.8649(2) 0.5191(2) 0.2831(2) 0.0297(8) Uani 1 1 d . . . . .
O00G O 0.8879(2) 0.5110(2) 0.1293(2) 0.0306(8) Uani 1 1 d . . . . .
O00H O 0.6838(3) 0.8142(2) 0.0247(2) 0.0339(8) Uani 1 1 d . . . . .
O00I O 0.9417(3) 0.7875(2) 0.2368(3) 0.0389(9) Uani 1 1 d . . . . .
O00J O 0.5303(3) 0.6077(2) 0.02803(19) 0.0301(8) Uani 1 1 d . . . . .
O00K O 0.8566(3) 0.8045(2) 0.3991(3) 0.0359(9) Uani 1 1 d . . . . .
O00L O 0.2955(3) 0.8894(2) 0.4721(2) 0.0313(8) Uani 1 1 d . . . . .
C00M C 0.3966(3) 0.6744(3) 0.4498(3) 0.0192(8) Uani 1 1 d . . . . .
C00N C 0.5046(3) 0.6354(3) 0.2475(3) 0.0208(9) Uani 1 1 d . . . . .
C00O C 0.5855(3) 0.6088(3) 0.1946(3) 0.0220(9) Uani 1 1 d . . . . .
C00P C 0.4949(3) 0.6452(3) 0.3238(3) 0.0208(9) Uani 1 1 d . . . . .
C00Q C 0.5509(3) 0.6262(3) 0.4235(3) 0.0209(9) Uani 1 1 d . . . . .
C00R C 0.7052(4) 0.8122(3) 0.2691(3) 0.0292(10) Uani 1 1 d . . . . .
C00S C 0.6538(3) 0.8194(3) 0.2241(3) 0.0259(10) Uani 1 1 d . . . . .
C00T C 0.5702(3) 0.8382(3) 0.3831(3) 0.0251(10) Uani 1 1 d . . . . .
C00U C 0.4121(3) 0.6730(3) 0.3732(3) 0.0198(9) Uani 1 1 d . . . . .
C00V C 0.4676(3) 0.6519(3) 0.4747(3) 0.0205(9) Uani 1 1 d . . . . .
C00W C 0.6647(3) 0.8216(3) 0.3473(3) 0.0262(10) Uani 1 1 d . . . . .
C00X C 0.2600(3) 0.6028(3) 0.3728(3) 0.0242(9) Uani 1 1 d . . . . .
C00Y C 0.7166(3) 0.5717(3) 0.3141(3) 0.0232(9) Uani 1 1 d . . . . .
C00Z C 0.5508(3) 0.8435(3) 0.1376(3) 0.0251(10) Uani 1 1 d . . . . .
C010 C 0.1737(4) 0.6183(3) 0.4277(3) 0.0300(11) Uani 1 1 d . . . . .
H010 H 0.1538 0.6716 0.4324 0.036 Uiso 1 1 calc R U . . .
C011 C 0.6579(3) 0.5883(3) 0.2164(3) 0.0236(9) Uani 1 1 d . . . . .
C012 C 0.4300(3) 0.8658(3) 0.3690(3) 0.0226(9) Uani 1 1 d . . . . .
C013 C 0.5629(3) 0.8376(3) 0.2582(3) 0.0235(9) Uani 1 1 d . . . . .
C014 C 0.6952(3) 0.8122(3) 0.1450(3) 0.0277(10) Uani 1 1 d . . . . .
C015 C 0.5215(4) 0.6184(3) 0.1014(3) 0.0264(10) Uani 1 1 d . . . . .
C016 C 0.6475(3) 0.5943(3) 0.2917(3) 0.0229(9) Uani 1 1 d . . . . .
C017 C 0.5952(4) 0.5994(3) 0.1196(3) 0.0273(10) Uani 1 1 d . . . . .
C018 C 0.5277(3) 0.8482(3) 0.4613(3) 0.0240(9) Uani 1 1 d . . . . .
C019 C 0.3925(4) 0.9886(3) 0.2725(3) 0.0267(10) Uani 1 1 d . . . . .
C01A C 0.5643(3) 0.6228(3) 0.3462(3) 0.0204(9) Uani 1 1 d . . . . .
C01B C 0.5081(3) 0.8512(3) 0.2166(3) 0.0238(9) Uani 1 1 d . . . . .
C01C C 0.2897(4) 0.5226(3) 0.3667(3) 0.0307(11) Uani 1 1 d . . . . .
H01C H 0.3475 0.5119 0.3310 0.037 Uiso 1 1 calc R U . . .
C01D C 0.5209(3) 0.8465(3) 0.3386(3) 0.0238(9) Uani 1 1 d . . . . .
C01E C 0.4295(3) 0.6519(3) 0.2323(3) 0.0235(9) Uani 1 1 d . . . . .
C01F C 0.4363(3) 0.8667(3) 0.4942(3) 0.0236(9) Uani 1 1 d . . . . .
C01G C 0.3856(3) 0.8758(3) 0.4472(3) 0.0241(9) Uani 1 1 d . . . . .
C01H C 0.7970(3) 0.5431(3) 0.2605(3) 0.0257(10) Uani 1 1 d . . . . .
C01I C 0.9048(4) 0.4254(3) 0.1394(3) 0.0313(11) Uani 1 1 d . . . . .
H01A H 0.8565 0.3934 0.1382 0.038 Uiso 1 1 calc R U . . .
H01B H 0.9083 0.4108 0.1887 0.038 Uiso 1 1 calc R U . . .
C01J C 0.8069(3) 0.5373(3) 0.1840(3) 0.0269(10) Uani 1 1 d . . . . .
C01K C 0.4633(4) 1.0342(3) 0.2143(3) 0.0344(12) Uani 1 1 d . . . . .
H01K H 0.5119 1.0083 0.1791 0.041 Uiso 1 1 calc R U . . .
C01L C 0.7983(4) 0.7993(3) 0.2321(3) 0.0317(11) Uani 1 1 d . . . . .
C01M C 0.2598(3) 0.6375(3) 0.5595(3) 0.0249(10) Uani 1 1 d . . . . .
H01D H 0.2909 0.6142 0.5906 0.030 Uiso 1 1 calc R U . . .
H01E H 0.2460 0.5943 0.5357 0.030 Uiso 1 1 calc R U . . .
C01N C 0.4389(3) 0.6446(3) 0.1565(3) 0.0239(9) Uani 1 1 d . . . . .
C01O C 0.7382(3) 0.5593(3) 0.1619(3) 0.0257(10) Uani 1 1 d . . . . .
C01P C 0.4215(4) 0.8699(3) 0.1067(3) 0.0310(11) Uani 1 1 d . . . . .
H01F H 0.4036 0.9169 0.1353 0.037 Uiso 1 1 calc R U . . .
H01G H 0.3857 0.8230 0.1390 0.037 Uiso 1 1 calc R U . . .
C01Q C 0.1740(4) 0.6777(3) 0.6092(3) 0.0325(11) Uani 1 1 d . . . . .
H01H H 0.1294 0.6358 0.6408 0.039 Uiso 1 1 calc R U . . .
H01I H 0.1502 0.7092 0.5758 0.039 Uiso 1 1 calc R U . . .
C01R C 0.7153(3) 0.8166(3) 0.3915(3) 0.0266(10) Uani 1 1 d . . . . .
C01S C 0.4222(4) 0.6114(3) 0.6786(3) 0.0318(11) Uani 1 1 d . . . . .
H01J H 0.4435 0.5726 0.7092 0.038 Uiso 1 1 calc R U . . .
H01L H 0.3609 0.5954 0.6892 0.038 Uiso 1 1 calc R U . . .
C01T C 0.2476(4) 0.9379(4) 0.5328(3) 0.0382(13) Uani 1 1 d . . . . .
H01M H 0.2792 0.9895 0.5235 0.046 Uiso 1 1 calc R U . . .
H01N H 0.2427 0.9100 0.5819 0.046 Uiso 1 1 calc R U . . .
C01U C 0.6450(4) 0.8240(3) 0.1024(3) 0.0279(10) Uani 1 1 d . . . . .
C01V C 0.8500(4) 0.7984(3) 0.2746(4) 0.0343(12) Uani 1 1 d . . . . .
C01W C 0.1553(4) 0.9521(4) 0.5345(3) 0.0370(12) Uani 1 1 d . . . . .
H01O H 0.1273 0.9000 0.5378 0.044 Uiso 1 1 calc R U . . .
H01P H 0.1611 0.9837 0.4866 0.044 Uiso 1 1 calc R U . . .
C01X C 0.1175(4) 0.5540(4) 0.4751(3) 0.0361(12) Uani 1 1 d . . . . .
H01X H 0.0601 0.5643 0.5116 0.043 Uiso 1 1 calc R U . . .
C01Y C 0.4082(4) 0.8855(3) 0.0322(3) 0.0322(11) Uani 1 1 d . . . . .
H01Q H 0.4392 0.9359 0.0036 0.039 Uiso 1 1 calc R U . . .
H01R H 0.4355 0.8418 0.0008 0.039 Uiso 1 1 calc R U . . .
C01Z C 0.8083(4) 0.8049(3) 0.3550(3) 0.0305(11) Uani 1 1 d . . . . .
C020 C 0.4814(4) 0.6072(3) 0.5938(3) 0.0261(10) Uani 1 1 d . . . . .
H02A H 0.5430 0.6235 0.5818 0.031 Uiso 1 1 calc R U . . .
H02B H 0.4817 0.5520 0.5812 0.031 Uiso 1 1 calc R U . . .
C021 C 0.9937(4) 0.4098(3) 0.0736(3) 0.0353(12) Uani 1 1 d . . . . .
H02C H 1.0391 0.4481 0.0712 0.042 Uiso 1 1 calc R U . . .
H02D H 0.9869 0.4193 0.0254 0.042 Uiso 1 1 calc R U . . .
C022 C 0.9996(4) 0.8526(4) 0.2386(5) 0.0500(17) Uani 1 1 d . . . . .
H02E H 0.9789 0.8652 0.2914 0.060 Uiso 0.65 1 calc R U P A 1
H02F H 1.0609 0.8329 0.2227 0.060 Uiso 0.65 1 calc R U P A 1
H02G H 1.0314 0.8328 0.2702 0.060 Uiso 0.35 1 calc R U P A 2
H02H H 0.9630 0.8981 0.2610 0.060 Uiso 0.35 1 calc R U P A 2
C023 C 1.0267(4) 0.3226(4) 0.0824(3) 0.0374(12) Uani 1 1 d . . . . .
H02I H 1.0864 0.3180 0.0414 0.045 Uiso 1 1 calc R U . . .
H02J H 1.0323 0.3130 0.1312 0.045 Uiso 1 1 calc R U . . .
C024 C 0.9548(4) 0.7425(3) 0.4523(4) 0.0356(12) Uani 1 1 d . . . . .
H02K H 1.0000 0.7851 0.4242 0.043 Uiso 1 1 calc R U . . .
H02L H 0.9864 0.6929 0.4573 0.043 Uiso 1 1 calc R U . . .
C025 C 0.2793(4) 0.6641(4) 0.0270(4) 0.0416(13) Uani 1 1 d . . . . .
H02M H 0.3174 0.6262 -0.0072 0.050 Uiso 1 1 calc R U . . .
H02N H 0.3160 0.7118 0.0209 0.050 Uiso 1 1 calc R U . . .
C026 C 0.2980(5) 0.9031(5) -0.0294(4) 0.0509(16) Uani 1 1 d . . . . .
H02O H 0.3269 0.8598 -0.0597 0.076 Uiso 1 1 calc R U . . .
H02P H 0.3249 0.9543 -0.0577 0.076 Uiso 1 1 calc R U . . .
H02Q H 0.2347 0.9028 -0.0183 0.076 Uiso 1 1 calc R U . . .
C027 C 0.2324(4) 0.4590(4) 0.4142(4) 0.0395(13) Uani 1 1 d . . . . .
H027 H 0.2516 0.4055 0.4097 0.047 Uiso 1 1 calc R U . . .
C028 C 0.4212(4) 0.6951(3) 0.7034(3) 0.0346(12) Uani 1 1 d . . . . .
H02R H 0.4021 0.7343 0.6715 0.042 Uiso 1 1 calc R U . . .
H02S H 0.4820 0.7102 0.6948 0.042 Uiso 1 1 calc R U . . .
C029 C 0.1869(4) 0.7332(4) 0.6613(3) 0.0422(14) Uani 1 1 d . . . . .
H02T H 0.2345 0.7729 0.6303 0.051 Uiso 1 1 calc R U . . .
H02U H 0.2059 0.7012 0.6977 0.051 Uiso 1 1 calc R U . . .
C02A C 0.3193(5) 1.0286(4) 0.3245(3) 0.0389(13) Uani 1 1 d . . . . .
H02V H 0.2704 0.9986 0.3623 0.047 Uiso 1 1 calc R U . . .
C02B C 0.1467(4) 0.4752(4) 0.4682(4) 0.0394(14) Uani 1 1 d . . . . .
H02W H 0.1088 0.4324 0.5000 0.047 Uiso 1 1 calc R U . . .
C02C C 0.9408(4) 0.5772(3) 0.2534(4) 0.0377(12) Uani 1 1 d . . . . .
H02X H 0.9200 0.6303 0.2697 0.045 Uiso 1 1 calc R U . . .
H02Y H 0.9689 0.5826 0.1974 0.045 Uiso 1 1 calc R U . . .
C02D C 0.4160(5) 0.9442(4) 0.5968(4) 0.0437(14) Uani 1 1 d . . . . .
H02Z H 0.3958 0.9925 0.5748 0.052 Uiso 1 1 calc R U . . .
H H 0.4813 0.9480 0.5776 0.052 Uiso 1 1 calc R U . . .
C02E C 0.3200(5) 1.1122(4) 0.3193(4) 0.0476(16) Uani 1 1 d . . . . .
H02 H 0.2722 1.1385 0.3549 0.057 Uiso 1 1 calc R U . . .
C02F C 0.3096(4) 0.8911(4) 0.0459(3) 0.0390(13) Uani 1 1 d . . . . .
H1 H 0.2828 0.9363 0.0753 0.047 Uiso 1 1 calc R U . . .
HA H 0.2778 0.8416 0.0763 0.047 Uiso 1 1 calc R U . . .
C02G C 1.0545(4) 0.4691(4) 0.2511(4) 0.0413(13) Uani 1 1 d . . . . .
H2 H 1.0857 0.4807 0.1953 0.050 Uiso 1 1 calc R U . . .
HB H 1.0096 0.4265 0.2625 0.050 Uiso 1 1 calc R U . . .
C02H C 1.0077(4) 0.5455(4) 0.2852(4) 0.0405(13) Uani 1 1 d . . . . .
H3 H 0.9766 0.5334 0.3409 0.049 Uiso 1 1 calc R U . . .
HC H 1.0530 0.5876 0.2743 0.049 Uiso 1 1 calc R U . . .
C02I C 0.3920(6) 1.1583(4) 0.2609(4) 0.0480(16) Uani 1 1 d . . . . .
H4 H 0.3923 1.2149 0.2578 0.058 Uiso 1 1 calc R U . . .
C02J C 0.3581(5) 0.6990(5) 0.7885(4) 0.0491(16) Uani 1 1 d . . . . .
H5 H 0.2969 0.6889 0.7964 0.074 Uiso 1 1 calc R U . . .
HD H 0.3629 0.7521 0.8023 0.074 Uiso 1 1 calc R U . . .
HE H 0.3749 0.6586 0.8202 0.074 Uiso 1 1 calc R U . . .
C02K C 0.3181(5) 0.5964(4) 0.1345(5) 0.0515(18) Uani 1 1 d . . . . .
H6 H 0.2912 0.5671 0.1860 0.062 Uiso 1 1 calc R U . . .
HF H 0.3574 0.5595 0.0997 0.062 Uiso 1 1 calc R U . . .
C02L C 0.3754(5) 0.9412(4) 0.6816(4) 0.0480(16) Uani 1 1 d . . . . .
H7 H 0.3984 0.9877 0.6950 0.058 Uiso 1 1 calc R U . . .
HG H 0.3963 0.8926 0.7024 0.058 Uiso 1 1 calc R U . . .
C02M C 0.5750(6) 0.5869(4) -0.2063(4) 0.0536(18) Uani 1 1 d . . . . .
H8 H 0.5933 0.6351 -0.2428 0.080 Uiso 1 1 calc R U . . .
HH H 0.5313 0.5566 -0.2148 0.080 Uiso 1 1 calc R U . . .
HI H 0.6267 0.5539 -0.2128 0.080 Uiso 1 1 calc R U . . .
C02N C 0.7048(5) 0.8893(4) -0.0264(3) 0.0422(14) Uani 1 1 d . . . . .
H9 H 0.7569 0.9160 -0.0262 0.051 Uiso 1 1 calc R U . . .
HJ H 0.6541 0.9257 -0.0092 0.051 Uiso 1 1 calc R U . . .
C02O C 0.5561(6) 0.6805(4) -0.0253(3) 0.054(2) Uani 1 1 d . . . . .
H10 H 0.5994 0.7122 -0.0165 0.065 Uiso 1 1 calc R U . . .
HK H 0.5036 0.7136 -0.0186 0.065 Uiso 1 1 calc R U . . .
C02P C 0.4615(5) 1.1193(4) 0.2088(4) 0.0450(14) Uani 1 1 d . . . . .
H11 H 0.5084 1.1497 0.1691 0.054 Uiso 1 1 calc R U . . .
C02Q C 0.9652(5) 0.2570(4) 0.0797(4) 0.0486(15) Uani 1 1 d . . . . .
H12 H 0.9561 0.2679 0.0331 0.073 Uiso 1 1 calc R U . . .
HL H 0.9081 0.2568 0.1237 0.073 Uiso 1 1 calc R U . . .
HM H 0.9926 0.2049 0.0808 0.073 Uiso 1 1 calc R U . . .
C02R C 0.2451(4) 0.6249(5) 0.1092(4) 0.0473(16) Uani 1 1 d . . . . .
H13 H 0.2082 0.6636 0.1431 0.057 Uiso 1 1 calc R U . . .
HN H 0.2065 0.5786 0.1153 0.057 Uiso 1 1 calc R U . . .
C02S C 0.9027(4) 0.7294(3) 0.4058(4) 0.0408(13) Uani 1 1 d . . . . .
H14 H 0.9434 0.7159 0.3549 0.049 Uiso 1 1 calc R U . . .
HO H 0.8592 0.6849 0.4313 0.049 Uiso 1 1 calc R U . . .
C02T C 0.5980(6) 0.6554(4) -0.1061(3) 0.0499(17) Uani 1 1 d . . . . .
H15 H 0.6205 0.7036 -0.1431 0.060 Uiso 1 1 calc R U . . .
HP H 0.6491 0.6208 -0.1112 0.060 Uiso 1 1 calc R U . . .
C02U C 0.8978(5) 0.7657(5) 0.5323(4) 0.0511(16) Uani 1 1 d . . . . .
H16 H 0.8691 0.8173 0.5281 0.061 Uiso 1 1 calc R U . . .
HQ H 0.8506 0.7247 0.5603 0.061 Uiso 1 1 calc R U . . .
C02V C 0.2020(6) 0.6892(6) 0.0043(5) 0.062(2) Uani 1 1 d . . . . .
H17 H 0.2258 0.7198 -0.0461 0.092 Uiso 1 1 calc R U . . .
HR H 0.1608 0.7223 0.0412 0.092 Uiso 1 1 calc R U . . .
HS H 0.1706 0.6414 0.0034 0.092 Uiso 1 1 calc R U . . .
C02W C 0.1000(5) 0.7780(5) 0.7062(4) 0.058(2) Uani 1 1 d . . . . .
H18 H 0.0815 0.8104 0.6704 0.087 Uiso 1 1 calc R U . . .
HT H 0.1112 0.8126 0.7384 0.087 Uiso 1 1 calc R U . . .
HU H 0.0531 0.7389 0.7379 0.087 Uiso 1 1 calc R U . . .
C02X C 0.5331(5) 0.6112(5) -0.1244(4) 0.0479(15) Uani 1 1 d . . . . .
H19 H 0.4816 0.6455 -0.1185 0.058 Uiso 1 1 calc R U . . .
HV H 0.5112 0.5626 -0.0878 0.058 Uiso 1 1 calc R U . . .
C02Y C 0.0014(6) 1.0132(6) 0.6009(6) 0.072(2) Uani 1 1 d . . . . .
H20 H 0.0086 1.0490 0.5553 0.108 Uiso 1 1 calc R U . . .
HW H -0.0362 1.0384 0.6459 0.108 Uiso 1 1 calc R U . . .
HX H -0.0264 0.9629 0.6009 0.108 Uiso 1 1 calc R U . . .
C02Z C 1.1225(5) 0.4393(6) 0.2844(6) 0.072(3) Uani 1 1 d . . . . .
H21 H 1.1499 0.3904 0.2633 0.108 Uiso 1 1 calc R U . . .
HY H 1.0918 0.4284 0.3396 0.108 Uiso 1 1 calc R U . . .
HZ H 1.1684 0.4806 0.2712 0.108 Uiso 1 1 calc R U . . .
C030 C 0.7246(7) 0.8706(5) -0.1065(4) 0.071(3) Uani 1 1 d . . . . .
H03A H 0.6706 0.8475 -0.1066 0.085 Uiso 1 1 calc R U . . .
H03B H 0.7397 0.9209 -0.1412 0.085 Uiso 1 1 calc R U . . .
C031 C 0.0949(5) 0.9963(4) 0.6017(4) 0.0494(16) Uani 1 1 d . . . . .
H03C H 0.1238 1.0475 0.5996 0.059 Uiso 1 1 calc R U . . .
H03D H 0.0870 0.9637 0.6497 0.059 Uiso 1 1 calc R U . . .
C032 C 0.2747(6) 0.9410(6) 0.7212(4) 0.065(2) Uani 1 1 d . . . . .
H03E H 0.2515 0.8918 0.7122 0.078 Uiso 1 1 calc R U . . .
H03F H 0.2530 0.9869 0.6975 0.078 Uiso 1 1 calc R U . . .
C033 C 0.9550(8) 0.7730(6) 0.5766(6) 0.079(3) Uani 1 1 d . . . . .
H03G H 0.9991 0.8161 0.5508 0.118 Uiso 1 1 calc R U . . .
H03H H 0.9851 0.7226 0.5793 0.118 Uiso 1 1 calc R U . . .
H03I H 0.9170 0.7850 0.6280 0.118 Uiso 1 1 calc R U . . .
C034 C 0.2358(7) 0.9454(6) 0.8068(5) 0.075(3) Uani 1 1 d . . . . .
H03J H 0.2573 0.9943 0.8167 0.113 Uiso 1 1 calc R U . . .
H03K H 0.2543 0.8989 0.8315 0.113 Uiso 1 1 calc R U . . .
H03L H 0.1710 0.9458 0.8269 0.113 Uiso 1 1 calc R U . . .
C035 C 0.8003(9) 0.8126(7) -0.1362(6) 0.101(4) Uani 1 1 d . . . . .
H03M H 0.8502 0.8312 -0.1267 0.121 Uiso 1 1 calc R U . . .
H03N H 0.7803 0.7599 -0.1059 0.121 Uiso 1 1 calc R U . . .
C036 C 1.0448(9) 0.9240(9) 0.1096(8) 0.078(3) Uani 0.75 1 d . U P B 1
H03O H 1.0142 0.8836 0.0956 0.093 Uiso 0.75 1 calc R U P B 1
H03P H 1.1061 0.9059 0.0973 0.093 Uiso 0.75 1 calc R U P B 1
C037 C 0.8351(9) 0.8005(10) -0.2188(6) 0.107(4) Uani 1 1 d . . . . .
H03Q H 0.8572 0.8516 -0.2500 0.161 Uiso 1 1 calc R U . . .
H03R H 0.7873 0.7798 -0.2291 0.161 Uiso 1 1 calc R U . . .
H03S H 0.8834 0.7623 -0.2308 0.161 Uiso 1 1 calc R U . . .
C2 C 1.0010(9) 0.9272(8) 0.1890(9) 0.068(3) Uani 0.65 1 d . U P B 1
H2A H 0.9390 0.9429 0.2011 0.082 Uiso 0.65 1 calc R U P B 1
H2B H 1.0296 0.9701 0.2020 0.082 Uiso 0.65 1 calc R U P B 1
C6 C 1.0653(19) 0.8794(17) 0.1591(15) 0.070(6) Uani 0.35 1 d . U P B 2
H6A H 1.0535 0.8512 0.1225 0.084 Uiso 0.35 1 calc R U P B 2
H6B H 1.1263 0.8674 0.1536 0.084 Uiso 0.35 1 calc R U P B 2
C19 C 1.052(2) 0.995(2) 0.140(2) 0.063(8) Uani 0.25 1 d . U P B 2
H19A H 0.9972 1.0136 0.1791 0.076 Uiso 0.25 1 calc R U P B 2
H19B H 1.1034 1.0249 0.1383 0.076 Uiso 0.25 1 calc R U P B 2
C8 C 1.0485(16) 1.0052(14) 0.0603(13) 0.185(9) Uani 1 1 d . U . . .
H8AA H 1.0809 0.9984 0.0066 0.277 Uiso 0.75 1 calc R U P B 1
H8AB H 1.0788 1.0457 0.0736 0.277 Uiso 0.75 1 calc R U P B 1
H8AC H 0.9881 1.0223 0.0699 0.277 Uiso 0.75 1 calc R U P B 1
H8BD H 1.1034 0.9858 0.0226 0.277 Uiso 0.25 1 calc R U P B 2
H8BE H 1.0419 1.0618 0.0456 0.277 Uiso 0.25 1 calc R U P B 2
H8BF H 0.9979 0.9745 0.0631 0.277 Uiso 0.25 1 calc R U P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt00 P006 2.2372(11) . ?
Pt00 P007 2.2356(12) . ?
Pt00 Cl 2.3467(12) . ?
Pt00 Cl1 2.3337(12) . ?
Te2 C00Q 2.132(5) . ?
Te2 C00Y 2.114(5) . ?
Te C017 2.104(5) . ?
Te C01O 2.113(5) . ?
Te3 C018 2.133(5) . ?
Te3 C01R 2.112(5) . ?
Te1 C014 2.115(5) . ?
Te1 C01L 2.112(6) . ?
P006 C00U 1.849(5) . ?
P006 C00X 1.814(5) . ?
P006 C01E 1.845(5) . ?
P007 C012 1.838(5) . ?
P007 C019 1.822(5) . ?
P007 C01B 1.854(5) . ?
O00A C00M 1.362(6) . ?
O00A C01M 1.454(5) . ?
O00B C01N 1.372(6) . ?
O00B C02K 1.441(7) . ?
O00C C00V 1.370(5) . ?
O00C C020 1.433(6) . ?
O00D C00Z 1.359(6) . ?
O00D C01P 1.435(7) . ?
O00E C01F 1.379(6) . ?
O00E C02D 1.447(7) . ?
O00F C01H 1.377(6) . ?
O00F C02C 1.461(6) . ?
O00G C01I 1.438(6) . ?
O00G C01J 1.395(6) . ?
O00H C01U 1.381(6) . ?
O00H C02N 1.442(7) . ?
O00I C01V 1.378(7) . ?
O00I C022 1.466(8) . ?
O00J C015 1.384(6) . ?
O00J C02O 1.432(7) . ?
O00K C01Z 1.371(7) . ?
O00K C02S 1.450(7) . ?
O00L C01G 1.360(6) . ?
O00L C01T 1.425(6) . ?
C00M C00U 1.383(6) . ?
C00M C00V 1.445(7) . ?
C00N C00O 1.383(7) . ?
C00N C00P 1.431(6) . ?
C00N C01E 1.381(7) . ?
C00O C011 1.423(7) . ?
C00O C017 1.406(7) . ?
C00P C00U 1.387(7) . ?
C00P C01A 1.389(7) . ?
C00Q C00V 1.391(7) . ?
C00Q C01A 1.413(6) . ?
C00R C00S 1.423(7) . ?
C00R C00W 1.389(8) . ?
C00R C01L 1.400(8) . ?
C00S C013 1.386(7) . ?
C00S C014 1.397(7) . ?
C00T C00W 1.432(7) . ?
C00T C018 1.393(7) . ?
C00T C01D 1.386(7) . ?
C00W C01R 1.399(7) . ?
C00X C010 1.399(8) . ?
C00X C01C 1.397(7) . ?
C00Y C016 1.387(7) . ?
C00Y C01H 1.395(7) . ?
C00Z C01B 1.397(7) . ?
C00Z C01U 1.437(7) . ?
C010 H010 0.9300 . ?
C010 C01X 1.391(7) . ?
C011 C016 1.395(7) . ?
C011 C01O 1.404(7) . ?
C012 C01D 1.387(7) . ?
C012 C01G 1.394(7) . ?
C013 C01B 1.419(7) . ?
C013 C01D 1.424(7) . ?
C014 C01U 1.369(8) . ?
C015 C017 1.397(8) . ?
C015 C01N 1.414(7) . ?
C016 C01A 1.429(7) . ?
C018 C01F 1.392(7) . ?
C019 C01K 1.388(7) . ?
C019 C02A 1.402(8) . ?
C01C H01C 0.9300 . ?
C01C C027 1.391(8) . ?
C01E C01N 1.414(6) . ?
C01F C01G 1.445(7) . ?
C01H C01J 1.420(7) . ?
C01I H01A 0.9700 . ?
C01I H01B 0.9700 . ?
C01I C021 1.511(7) . ?
C01J C01O 1.376(8) . ?
C01K H01K 0.9300 . ?
C01K C02P 1.398(8) . ?
C01L C01V 1.391(8) . ?
C01M H01D 0.9700 . ?
C01M H01E 0.9700 . ?
C01M C01Q 1.511(7) . ?
C01P H01F 0.9700 . ?
C01P H01G 0.9700 . ?
C01P C01Y 1.520(7) . ?
C01Q H01H 0.9700 . ?
C01Q H01I 0.9700 . ?
C01Q C029 1.512(8) . ?
C01R C01Z 1.397(8) . ?
C01S H01J 0.9700 . ?
C01S H01L 0.9700 . ?
C01S C020 1.513(7) . ?
C01S C028 1.513(7) . ?
C01T H01M 0.9700 . ?
C01T H01N 0.9700 . ?
C01T C01W 1.499(9) . ?
C01V C01Z 1.418(9) . ?
C01W H01O 0.9700 . ?
C01W H01P 0.9700 . ?
C01W C031 1.511(8) . ?
C01X H01X 0.9300 . ?
C01X C02B 1.375(9) . ?
C01Y H01Q 0.9700 . ?
C01Y H01R 0.9700 . ?
C01Y C02F 1.515(8) . ?
C020 H02A 0.9700 . ?
C020 H02B 0.9700 . ?
C021 H02C 0.9700 . ?
C021 H02D 0.9700 . ?
C021 C023 1.537(8) . ?
C022 H02E 0.9700 . ?
C022 H02F 0.9700 . ?
C022 H02G 0.9700 . ?
C022 H02H 0.9700 . ?
C022 C2 1.460(15) . ?
C022 C6 1.47(3) . ?
C023 H02I 0.9700 . ?
C023 H02J 0.9700 . ?
C023 C02Q 1.517(10) . ?
C024 H02K 0.9700 . ?
C024 H02L 0.9700 . ?
C024 C02S 1.498(8) . ?
C024 C02U 1.514(9) . ?
C025 H02M 0.9700 . ?
C025 H02N 0.9700 . ?
C025 C02R 1.503(9) . ?
C025 C02V 1.525(10) . ?
C026 H02O 0.9600 . ?
C026 H02P 0.9600 . ?
C026 H02Q 0.9600 . ?
C026 C02F 1.519(8) . ?
C027 H027 0.9300 . ?
C027 C02B 1.390(10) . ?
C028 H02R 0.9700 . ?
C028 H02S 0.9700 . ?
C028 C02J 1.531(8) . ?
C029 H02T 0.9700 . ?
C029 H02U 0.9700 . ?
C029 C02W 1.535(9) . ?
C02A H02V 0.9300 . ?
C02A C02E 1.374(9) . ?
C02B H02W 0.9300 . ?
C02C H02X 0.9700 . ?
C02C H02Y 0.9700 . ?
C02C C02H 1.505(9) . ?
C02D H02Z 0.9700 . ?
C02D H 0.9700 . ?
C02D C02L 1.473(9) . ?
C02E H02 0.9300 . ?
C02E C02I 1.404(11) . ?
C02F H1 0.9700 . ?
C02F HA 0.9700 . ?
C02G H2 0.9700 . ?
C02G HB 0.9700 . ?
C02G C02H 1.525(9) . ?
C02G C02Z 1.532(10) . ?
C02H H3 0.9700 . ?
C02H HC 0.9700 . ?
C02I H4 0.9300 . ?
C02I C02P 1.364(10) . ?
C02J H5 0.9600 . ?
C02J HD 0.9600 . ?
C02J HE 0.9600 . ?
C02K H6 0.9700 . ?
C02K HF 0.9700 . ?
C02K C02R 1.502(9) . ?
C02L H7 0.9700 . ?
C02L HG 0.9700 . ?
C02L C032 1.492(12) . ?
C02M H8 0.9600 . ?
C02M HH 0.9600 . ?
C02M HI 0.9600 . ?
C02M C02X 1.526(9) . ?
C02N H9 0.9700 . ?
C02N HJ 0.9700 . ?
C02N C030 1.499(10) . ?
C02O H10 0.9700 . ?
C02O HK 0.9700 . ?
C02O C02T 1.512(9) . ?
C02P H11 0.9300 . ?
C02Q H12 0.9600 . ?
C02Q HL 0.9600 . ?
C02Q HM 0.9600 . ?
C02R H13 0.9700 . ?
C02R HN 0.9700 . ?
C02S H14 0.9700 . ?
C02S HO 0.9700 . ?
C02T H15 0.9700 . ?
C02T HP 0.9700 . ?
C02T C02X 1.480(10) . ?
C02U H16 0.9700 . ?
C02U HQ 0.9700 . ?
C02U C033 1.512(12) . ?
C02V H17 0.9600 . ?
C02V HR 0.9600 . ?
C02V HS 0.9600 . ?
C02W H18 0.9600 . ?
C02W HT 0.9600 . ?
C02W HU 0.9600 . ?
C02X H19 0.9700 . ?
C02X HV 0.9700 . ?
C02Y H20 0.9600 . ?
C02Y HW 0.9600 . ?
C02Y HX 0.9600 . ?
C02Y C031 1.544(12) . ?
C02Z H21 0.9600 . ?
C02Z HY 0.9600 . ?
C02Z HZ 0.9600 . ?
C030 H03A 0.9700 . ?
C030 H03B 0.9700 . ?
C030 C035 1.493(14) . ?
C031 H03C 0.9700 . ?
C031 H03D 0.9700 . ?
C032 H03E 0.9700 . ?
C032 H03F 0.9700 . ?
C032 C034 1.501(10) . ?
C033 H03G 0.9600 . ?
C033 H03H 0.9600 . ?
C033 H03I 0.9600 . ?
C034 H03J 0.9600 . ?
C034 H03K 0.9600 . ?
C034 H03L 0.9600 . ?
C035 H03M 0.9700 . ?
C035 H03N 0.9700 . ?
C035 C037 1.478(14) . ?
C036 H03O 0.9700 . ?
C036 H03P 0.9700 . ?
C036 C2 1.39(2) . ?
C036 C8 1.54(2) . ?
C037 H03Q 0.9600 . ?
C037 H03R 0.9600 . ?
C037 H03S 0.9600 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C19 1.93(4) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C8 1.54(4) . ?
C8 H8AA 0.9600 . ?
C8 H8AB 0.9600 . ?
C8 H8AC 0.9600 . ?
C8 H8BD 0.9600 . ?
C8 H8BE 0.9600 . ?
C8 H8BF 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P006 Pt00 Cl 88.35(4) . . ?
P006 Pt00 Cl1 174.04(5) . . ?
P007 Pt00 P006 93.01(4) . . ?
P007 Pt00 Cl 173.17(4) . . ?
P007 Pt00 Cl1 91.34(5) . . ?
Cl1 Pt00 Cl 86.86(5) . . ?
C00Y Te2 C00Q 83.94(19) . . ?
C017 Te C01O 83.2(2) . . ?
C01R Te3 C018 83.8(2) . . ?
C01L Te1 C014 83.0(2) . . ?
C00U P006 Pt00 125.42(15) . . ?
C00X P006 Pt00 116.23(17) . . ?
C00X P006 C00U 98.3(2) . . ?
C00X P006 C01E 109.8(2) . . ?
C01E P006 Pt00 112.00(15) . . ?
C01E P006 C00U 92.0(2) . . ?
C012 P007 Pt00 120.12(15) . . ?
C012 P007 C01B 93.7(2) . . ?
C019 P007 Pt00 119.29(18) . . ?
C019 P007 C012 100.2(2) . . ?
C019 P007 C01B 104.7(2) . . ?
C01B P007 Pt00 114.74(16) . . ?
C00M O00A C01M 114.8(3) . . ?
C01N O00B C02K 113.6(4) . . ?
C00V O00C C020 118.6(4) . . ?
C00Z O00D C01P 120.4(4) . . ?
C01F O00E C02D 114.4(4) . . ?
C01H O00F C02C 113.2(4) . . ?
C01J O00G C01I 115.5(4) . . ?
C01U O00H C02N 114.6(4) . . ?
C01V O00I C022 115.8(5) . . ?
C015 O00J C02O 113.9(4) . . ?
C01Z O00K C02S 115.5(4) . . ?
C01G O00L C01T 122.6(4) . . ?
O00A C00M C00U 119.9(4) . . ?
O00A C00M C00V 120.3(4) . . ?
C00U C00M C00V 119.8(4) . . ?
C00O C00N C00P 119.7(4) . . ?
C01E C00N C00O 124.0(4) . . ?
C01E C00N C00P 116.3(4) . . ?
C00N C00O C011 120.4(4) . . ?
C00N C00O C017 119.7(5) . . ?
C017 C00O C011 119.9(5) . . ?
C00U C00P C00N 116.2(4) . . ?
C00U C00P C01A 123.6(4) . . ?
C01A C00P C00N 120.1(4) . . ?
C00V C00Q Te2 135.0(3) . . ?
C00V C00Q C01A 118.0(4) . . ?
C01A C00Q Te2 107.0(3) . . ?
C00W C00R C00S 120.6(5) . . ?
C00W C00R C01L 120.7(5) . . ?
C01L C00R C00S 118.6(5) . . ?
C013 C00S C00R 119.7(5) . . ?
C013 C00S C014 119.7(5) . . ?
C014 C00S C00R 120.5(5) . . ?
C018 C00T C00W 121.1(5) . . ?
C01D C00T C00W 119.3(5) . . ?
C01D C00T C018 119.6(5) . . ?
C00M C00U P006 133.9(4) . . ?
C00M C00U C00P 117.8(4) . . ?
C00P C00U P006 107.5(3) . . ?
O00C C00V C00M 113.1(4) . . ?
O00C C00V C00Q 125.6(4) . . ?
C00Q C00V C00M 121.2(4) . . ?
C00R C00W C00T 119.7(5) . . ?
C00R C00W C01R 121.0(5) . . ?
C01R C00W C00T 119.3(5) . . ?
C010 C00X P006 120.4(4) . . ?
C01C C00X P006 119.3(4) . . ?
C01C C00X C010 119.7(5) . . ?
C016 C00Y Te2 108.6(3) . . ?
C016 C00Y C01H 119.3(5) . . ?
C01H C00Y Te2 132.0(4) . . ?
O00D C00Z C01B 128.6(5) . . ?
O00D C00Z C01U 110.8(4) . . ?
C01B C00Z C01U 120.6(5) . . ?
C00X C010 H010 120.0 . . ?
C01X C010 C00X 119.9(5) . . ?
C01X C010 H010 120.0 . . ?
C016 C011 C00O 120.1(4) . . ?
C016 C011 C01O 120.9(5) . . ?
C01O C011 C00O 118.9(4) . . ?
C01D C012 P007 107.0(3) . . ?
C01D C012 C01G 119.5(4) . . ?
C01G C012 P007 133.5(4) . . ?
C00S C013 C01B 123.3(5) . . ?
C00S C013 C01D 119.8(5) . . ?
C01B C013 C01D 116.8(4) . . ?
C00S C014 Te1 108.5(4) . . ?
C01U C014 Te1 132.3(4) . . ?
C01U C014 C00S 119.1(5) . . ?
O00J C015 C017 117.8(5) . . ?
O00J C015 C01N 120.4(5) . . ?
C017 C015 C01N 121.8(4) . . ?
C00Y C016 C011 120.4(5) . . ?
C00Y C016 C01A 120.0(4) . . ?
C011 C016 C01A 119.5(4) . . ?
C00O C017 Te 108.8(4) . . ?
C015 C017 Te 133.3(4) . . ?
C015 C017 C00O 117.8(5) . . ?
C00T C018 Te3 107.2(4) . . ?
C01F C018 Te3 132.9(4) . . ?
C01F C018 C00T 119.9(4) . . ?
C01K C019 P007 121.9(4) . . ?
C01K C019 C02A 119.4(5) . . ?
C02A C019 P007 118.5(4) . . ?
C00P C01A C00Q 119.5(4) . . ?
C00P C01A C016 120.1(4) . . ?
C00Q C01A C016 120.5(4) . . ?
C00Z C01B P007 138.6(4) . . ?
C00Z C01B C013 116.0(4) . . ?
C013 C01B P007 105.4(3) . . ?
C00X C01C H01C 120.2 . . ?
C027 C01C C00X 119.6(6) . . ?
C027 C01C H01C 120.2 . . ?
C00T C01D C012 122.1(5) . . ?
C00T C01D C013 120.8(5) . . ?
C012 C01D C013 117.0(4) . . ?
C00N C01E P006 107.8(3) . . ?
C00N C01E C01N 117.0(5) . . ?
C01N C01E P006 135.1(4) . . ?
O00E C01F C018 121.1(4) . . ?
O00E C01F C01G 118.7(4) . . ?
C018 C01F C01G 120.1(4) . . ?
O00L C01G C012 114.6(4) . . ?
O00L C01G C01F 126.6(4) . . ?
C012 C01G C01F 118.7(4) . . ?
O00F C01H C00Y 119.4(5) . . ?
O00F C01H C01J 120.8(4) . . ?
C00Y C01H C01J 119.8(5) . . ?
O00G C01I H01A 110.4 . . ?
O00G C01I H01B 110.4 . . ?
O00G C01I C021 106.8(4) . . ?
H01A C01I H01B 108.6 . . ?
C021 C01I H01A 110.4 . . ?
C021 C01I H01B 110.4 . . ?
O00G C01J C01H 120.3(5) . . ?
C01O C01J O00G 118.8(5) . . ?
C01O C01J C01H 120.9(5) . . ?
C019 C01K H01K 120.1 . . ?
C019 C01K C02P 119.8(6) . . ?
C02P C01K H01K 120.1 . . ?
C00R C01L Te1 109.4(4) . . ?
C01V C01L Te1 131.8(4) . . ?
C01V C01L C00R 118.8(5) . . ?
O00A C01M H01D 110.3 . . ?
O00A C01M H01E 110.3 . . ?
O00A C01M C01Q 106.9(4) . . ?
H01D C01M H01E 108.6 . . ?
C01Q C01M H01D 110.3 . . ?
C01Q C01M H01E 110.3 . . ?
O00B C01N C015 119.1(4) . . ?
O00B C01N C01E 121.1(5) . . ?
C015 C01N C01E 119.8(5) . . ?
C011 C01O Te 109.1(4) . . ?
C01J C01O Te 132.2(4) . . ?
C01J C01O C011 118.6(5) . . ?
O00D C01P H01F 110.5 . . ?
O00D C01P H01G 110.5 . . ?
O00D C01P C01Y 106.0(4) . . ?
H01F C01P H01G 108.7 . . ?
C01Y C01P H01F 110.5 . . ?
C01Y C01P H01G 110.5 . . ?
C01M C01Q H01H 108.8 . . ?
C01M C01Q H01I 108.8 . . ?
C01M C01Q C029 113.6(5) . . ?
H01H C01Q H01I 107.7 . . ?
C029 C01Q H01H 108.8 . . ?
C029 C01Q H01I 108.8 . . ?
C00W C01R Te3 108.5(4) . . ?
C01Z C01R Te3 132.8(4) . . ?
C01Z C01R C00W 118.7(5) . . ?
H01J C01S H01L 107.7 . . ?
C020 C01S H01J 108.9 . . ?
C020 C01S H01L 108.9 . . ?
C020 C01S C028 113.4(4) . . ?
C028 C01S H01J 108.9 . . ?
C028 C01S H01L 108.9 . . ?
O00L C01T H01M 110.2 . . ?
O00L C01T H01N 110.2 . . ?
O00L C01T C01W 107.7(5) . . ?
H01M C01T H01N 108.5 . . ?
C01W C01T H01M 110.2 . . ?
C01W C01T H01N 110.2 . . ?
O00H C01U C00Z 118.6(5) . . ?
C014 C01U O00H 120.1(5) . . ?
C014 C01U C00Z 121.3(5) . . ?
O00I C01V C01L 118.0(5) . . ?
O00I C01V C01Z 121.4(5) . . ?
C01L C01V C01Z 120.5(5) . . ?
C01T C01W H01O 109.1 . . ?
C01T C01W H01P 109.1 . . ?
C01T C01W C031 112.5(5) . . ?
H01O C01W H01P 107.8 . . ?
C031 C01W H01O 109.1 . . ?
C031 C01W H01P 109.1 . . ?
C010 C01X H01X 119.9 . . ?
C02B C01X C010 120.1(6) . . ?
C02B C01X H01X 119.9 . . ?
C01P C01Y H01Q 109.0 . . ?
C01P C01Y H01R 109.0 . . ?
H01Q C01Y H01R 107.8 . . ?
C02F C01Y C01P 113.1(5) . . ?
C02F C01Y H01Q 109.0 . . ?
C02F C01Y H01R 109.0 . . ?
O00K C01Z C01R 117.3(5) . . ?
O00K C01Z C01V 122.5(5) . . ?
C01R C01Z C01V 120.1(5) . . ?
O00C C020 C01S 107.1(4) . . ?
O00C C020 H02A 110.3 . . ?
O00C C020 H02B 110.3 . . ?
C01S C020 H02A 110.3 . . ?
C01S C020 H02B 110.3 . . ?
H02A C020 H02B 108.5 . . ?
C01I C021 H02C 109.0 . . ?
C01I C021 H02D 109.0 . . ?
C01I C021 C023 112.7(5) . . ?
H02C C021 H02D 107.8 . . ?
C023 C021 H02C 109.0 . . ?
C023 C021 H02D 109.0 . . ?
O00I C022 H02E 108.8 . . ?
O00I C022 H02F 108.8 . . ?
O00I C022 H02G 109.9 . . ?
O00I C022 H02H 109.9 . . ?
O00I C022 C6 109.1(12) . . ?
H02E C022 H02F 107.7 . . ?
H02G C022 H02H 108.3 . . ?
C2 C022 O00I 113.9(8) . . ?
C2 C022 H02E 108.8 . . ?
C2 C022 H02F 108.8 . . ?
C6 C022 H02G 109.9 . . ?
C6 C022 H02H 109.9 . . ?
C021 C023 H02I 108.7 . . ?
C021 C023 H02J 108.7 . . ?
H02I C023 H02J 107.6 . . ?
C02Q C023 C021 114.1(5) . . ?
C02Q C023 H02I 108.7 . . ?
C02Q C023 H02J 108.7 . . ?
H02K C024 H02L 107.6 . . ?
C02S C024 H02K 108.6 . . ?
C02S C024 H02L 108.6 . . ?
C02S C024 C02U 114.6(5) . . ?
C02U C024 H02K 108.6 . . ?
C02U C024 H02L 108.6 . . ?
H02M C025 H02N 107.9 . . ?
C02R C025 H02M 109.3 . . ?
C02R C025 H02N 109.3 . . ?
C02R C025 C02V 111.7(6) . . ?
C02V C025 H02M 109.3 . . ?
C02V C025 H02N 109.3 . . ?
H02O C026 H02P 109.5 . . ?
H02O C026 H02Q 109.5 . . ?
H02P C026 H02Q 109.5 . . ?
C02F C026 H02O 109.5 . . ?
C02F C026 H02P 109.5 . . ?
C02F C026 H02Q 109.5 . . ?
C01C C027 H027 120.0 . . ?
C02B C027 C01C 120.1(6) . . ?
C02B C027 H027 120.0 . . ?
C01S C028 H02R 109.1 . . ?
C01S C028 H02S 109.1 . . ?
C01S C028 C02J 112.7(5) . . ?
H02R C028 H02S 107.8 . . ?
C02J C028 H02R 109.1 . . ?
C02J C028 H02S 109.1 . . ?
C01Q C029 H02T 109.2 . . ?
C01Q C029 H02U 109.2 . . ?
C01Q C029 C02W 112.1(6) . . ?
H02T C029 H02U 107.9 . . ?
C02W C029 H02T 109.2 . . ?
C02W C029 H02U 109.2 . . ?
C019 C02A H02V 120.1 . . ?
C02E C02A C019 119.8(6) . . ?
C02E C02A H02V 120.1 . . ?
C01X C02B C027 120.5(5) . . ?
C01X C02B H02W 119.8 . . ?
C027 C02B H02W 119.8 . . ?
O00F C02C H02X 110.2 . . ?
O00F C02C H02Y 110.2 . . ?
O00F C02C C02H 107.6(5) . . ?
H02X C02C H02Y 108.5 . . ?
C02H C02C H02X 110.2 . . ?
C02H C02C H02Y 110.2 . . ?
O00E C02D H02Z 109.3 . . ?
O00E C02D H 109.3 . . ?
O00E C02D C02L 111.5(5) . . ?
H02Z C02D H 108.0 . . ?
C02L C02D H02Z 109.3 . . ?
C02L C02D H 109.3 . . ?
C02A C02E H02 119.6 . . ?
C02A C02E C02I 120.7(6) . . ?
C02I C02E H02 119.6 . . ?
C01Y C02F C026 112.1(5) . . ?
C01Y C02F H1 109.2 . . ?
C01Y C02F HA 109.2 . . ?
C026 C02F H1 109.2 . . ?
C026 C02F HA 109.2 . . ?
H1 C02F HA 107.9 . . ?
H2 C02G HB 108.1 . . ?
C02H C02G H2 109.5 . . ?
C02H C02G HB 109.5 . . ?
C02H C02G C02Z 110.9(6) . . ?
C02Z C02G H2 109.5 . . ?
C02Z C02G HB 109.5 . . ?
C02C C02H C02G 112.6(5) . . ?
C02C C02H H3 109.1 . . ?
C02C C02H HC 109.1 . . ?
C02G C02H H3 109.1 . . ?
C02G C02H HC 109.1 . . ?
H3 C02H HC 107.8 . . ?
C02E C02I H4 120.4 . . ?
C02P C02I C02E 119.2(6) . . ?
C02P C02I H4 120.4 . . ?
C028 C02J H5 109.5 . . ?
C028 C02J HD 109.5 . . ?
C028 C02J HE 109.5 . . ?
H5 C02J HD 109.5 . . ?
H5 C02J HE 109.5 . . ?
HD C02J HE 109.5 . . ?
O00B C02K H6 109.7 . . ?
O00B C02K HF 109.7 . . ?
O00B C02K C02R 109.7(5) . . ?
H6 C02K HF 108.2 . . ?
C02R C02K H6 109.7 . . ?
C02R C02K HF 109.7 . . ?
C02D C02L H7 108.0 . . ?
C02D C02L HG 108.0 . . ?
C02D C02L C032 117.0(6) . . ?
H7 C02L HG 107.3 . . ?
C032 C02L H7 108.0 . . ?
C032 C02L HG 108.0 . . ?
H8 C02M HH 109.5 . . ?
H8 C02M HI 109.5 . . ?
HH C02M HI 109.5 . . ?
C02X C02M H8 109.5 . . ?
C02X C02M HH 109.5 . . ?
C02X C02M HI 109.5 . . ?
O00H C02N H9 109.9 . . ?
O00H C02N HJ 109.9 . . ?
O00H C02N C030 108.8(5) . . ?
H9 C02N HJ 108.3 . . ?
C030 C02N H9 109.9 . . ?
C030 C02N HJ 109.9 . . ?
O00J C02O H10 110.2 . . ?
O00J C02O HK 110.2 . . ?
O00J C02O C02T 107.7(5) . . ?
H10 C02O HK 108.5 . . ?
C02T C02O H10 110.2 . . ?
C02T C02O HK 110.2 . . ?
C01K C02P H11 119.5 . . ?
C02I C02P C01K 121.0(6) . . ?
C02I C02P H11 119.5 . . ?
C023 C02Q H12 109.5 . . ?
C023 C02Q HL 109.5 . . ?
C023 C02Q HM 109.5 . . ?
H12 C02Q HL 109.5 . . ?
H12 C02Q HM 109.5 . . ?
HL C02Q HM 109.5 . . ?
C025 C02R H13 108.7 . . ?
C025 C02R HN 108.7 . . ?
C02K C02R C025 114.3(6) . . ?
C02K C02R H13 108.7 . . ?
C02K C02R HN 108.7 . . ?
H13 C02R HN 107.6 . . ?
O00K C02S C024 107.3(5) . . ?
O00K C02S H14 110.3 . . ?
O00K C02S HO 110.3 . . ?
C024 C02S H14 110.3 . . ?
C024 C02S HO 110.3 . . ?
H14 C02S HO 108.5 . . ?
C02O C02T H15 109.1 . . ?
C02O C02T HP 109.1 . . ?
H15 C02T HP 107.8 . . ?
C02X C02T C02O 112.5(6) . . ?
C02X C02T H15 109.1 . . ?
C02X C02T HP 109.1 . . ?
C024 C02U H16 109.5 . . ?
C024 C02U HQ 109.5 . . ?
H16 C02U HQ 108.0 . . ?
C033 C02U C024 110.9(7) . . ?
C033 C02U H16 109.5 . . ?
C033 C02U HQ 109.5 . . ?
C025 C02V H17 109.5 . . ?
C025 C02V HR 109.5 . . ?
C025 C02V HS 109.5 . . ?
H17 C02V HR 109.5 . . ?
H17 C02V HS 109.5 . . ?
HR C02V HS 109.5 . . ?
C029 C02W H18 109.5 . . ?
C029 C02W HT 109.5 . . ?
C029 C02W HU 109.5 . . ?
H18 C02W HT 109.5 . . ?
H18 C02W HU 109.5 . . ?
HT C02W HU 109.5 . . ?
C02M C02X H19 109.1 . . ?
C02M C02X HV 109.1 . . ?
C02T C02X C02M 112.4(6) . . ?
C02T C02X H19 109.1 . . ?
C02T C02X HV 109.1 . . ?
H19 C02X HV 107.9 . . ?
H20 C02Y HW 109.5 . . ?
H20 C02Y HX 109.5 . . ?
HW C02Y HX 109.5 . . ?
C031 C02Y H20 109.5 . . ?
C031 C02Y HW 109.5 . . ?
C031 C02Y HX 109.5 . . ?
C02G C02Z H21 109.5 . . ?
C02G C02Z HY 109.5 . . ?
C02G C02Z HZ 109.5 . . ?
H21 C02Z HY 109.5 . . ?
H21 C02Z HZ 109.5 . . ?
HY C02Z HZ 109.5 . . ?
C02N C030 H03A 109.0 . . ?
C02N C030 H03B 109.0 . . ?
H03A C030 H03B 107.8 . . ?
C035 C030 C02N 113.1(9) . . ?
C035 C030 H03A 109.0 . . ?
C035 C030 H03B 109.0 . . ?
C01W C031 C02Y 111.8(6) . . ?
C01W C031 H03C 109.2 . . ?
C01W C031 H03D 109.2 . . ?
C02Y C031 H03C 109.2 . . ?
C02Y C031 H03D 109.2 . . ?
H03C C031 H03D 107.9 . . ?
C02L C032 H03E 108.4 . . ?
C02L C032 H03F 108.4 . . ?
C02L C032 C034 115.5(8) . . ?
H03E C032 H03F 107.5 . . ?
C034 C032 H03E 108.4 . . ?
C034 C032 H03F 108.4 . . ?
C02U C033 H03G 109.5 . . ?
C02U C033 H03H 109.5 . . ?
C02U C033 H03I 109.5 . . ?
H03G C033 H03H 109.5 . . ?
H03G C033 H03I 109.5 . . ?
H03H C033 H03I 109.5 . . ?
C032 C034 H03J 109.5 . . ?
C032 C034 H03K 109.5 . . ?
C032 C034 H03L 109.5 . . ?
H03J C034 H03K 109.5 . . ?
H03J C034 H03L 109.5 . . ?
H03K C034 H03L 109.5 . . ?
C030 C035 H03M 108.0 . . ?
C030 C035 H03N 108.0 . . ?
H03M C035 H03N 107.2 . . ?
C037 C035 C030 117.3(12) . . ?
C037 C035 H03M 108.0 . . ?
C037 C035 H03N 108.0 . . ?
H03O C036 H03P 107.6 . . ?
C2 C036 H03O 108.7 . . ?
C2 C036 H03P 108.7 . . ?
C2 C036 C8 114.4(15) . . ?
C8 C036 H03O 108.7 . . ?
C8 C036 H03P 108.7 . . ?
C035 C037 H03Q 109.5 . . ?
C035 C037 H03R 109.5 . . ?
C035 C037 H03S 109.5 . . ?
H03Q C037 H03R 109.5 . . ?
H03Q C037 H03S 109.5 . . ?
H03R C037 H03S 109.5 . . ?
C022 C2 H2A 108.1 . . ?
C022 C2 H2B 108.1 . . ?
C036 C2 C022 116.6(12) . . ?
C036 C2 H2A 108.1 . . ?
C036 C2 H2B 108.1 . . ?
H2A C2 H2B 107.3 . . ?
C022 C6 H6A 110.2 . . ?
C022 C6 H6B 110.2 . . ?
C022 C6 C19 107(2) . . ?
H6A C6 H6B 108.5 . . ?
C19 C6 H6A 110.2 . . ?
C19 C6 H6B 110.2 . . ?
C6 C19 H19A 111.1 . . ?
C6 C19 H19B 111.1 . . ?
H19A C19 H19B 109.1 . . ?
C8 C19 C6 103(2) . . ?
C8 C19 H19A 111.1 . . ?
C8 C19 H19B 111.1 . . ?
C036 C8 H8AA 109.5 . . ?
C036 C8 H8AB 109.5 . . ?
C036 C8 H8AC 109.5 . . ?
C19 C8 H8BD 109.5 . . ?
C19 C8 H8BE 109.5 . . ?
C19 C8 H8BF 109.5 . . ?
H8AA C8 H8AB 109.5 . . ?
H8AA C8 H8AC 109.5 . . ?
H8AB C8 H8AC 109.5 . . ?
H8BD C8 H8BE 109.5 . . ?
H8BD C8 H8BF 109.5 . . ?
H8BE C8 H8BF 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pt00 P006 C00U C00M 71.3(5) . . . . ?
Pt00 P006 C00U C00P -119.1(3) . . . . ?
Pt00 P006 C00X C010 -33.1(5) . . . . ?
Pt00 P006 C00X C01C 156.2(3) . . . . ?
Pt00 P006 C01E C00N 128.7(3) . . . . ?
Pt00 P006 C01E C01N -46.7(5) . . . . ?
Pt00 P007 C012 C01D 123.8(3) . . . . ?
Pt00 P007 C012 C01G -59.8(5) . . . . ?
Pt00 P007 C019 C01K -127.7(4) . . . . ?
Pt00 P007 C019 C02A 57.3(5) . . . . ?
Pt00 P007 C01B C00Z 54.7(6) . . . . ?
Pt00 P007 C01B C013 -127.3(3) . . . . ?
Te2 C00Q C00V O00C 3.3(7) . . . . ?
Te2 C00Q C00V C00M -179.2(3) . . . . ?
Te2 C00Q C01A C00P 179.7(3) . . . . ?
Te2 C00Q C01A C016 1.5(5) . . . . ?
Te2 C00Y C016 C011 -178.3(4) . . . . ?
Te2 C00Y C016 C01A 0.7(5) . . . . ?
Te2 C00Y C01H O00F -0.6(7) . . . . ?
Te2 C00Y C01H C01J 177.9(4) . . . . ?
Te3 C018 C01F O00E -3.2(7) . . . . ?
Te3 C018 C01F C01G 179.9(3) . . . . ?
Te3 C01R C01Z O00K -3.0(7) . . . . ?
Te3 C01R C01Z C01V -179.8(4) . . . . ?
Te1 C014 C01U O00H 6.1(7) . . . . ?
Te1 C014 C01U C00Z -176.3(4) . . . . ?
Te1 C01L C01V O00I -1.6(8) . . . . ?
Te1 C01L C01V C01Z -178.9(4) . . . . ?
P006 C00X C010 C01X -171.5(4) . . . . ?
P006 C00X C01C C027 172.1(4) . . . . ?
P006 C01E C01N O00B -0.3(7) . . . . ?
P006 C01E C01N C015 177.4(4) . . . . ?
P007 C012 C01D C00T 175.8(4) . . . . ?
P007 C012 C01D C013 -2.4(5) . . . . ?
P007 C012 C01G O00L 8.1(7) . . . . ?
P007 C012 C01G C01F -175.4(4) . . . . ?
P007 C019 C01K C02P -174.2(5) . . . . ?
P007 C019 C02A C02E 172.6(5) . . . . ?
O00A C00M C00U P006 -10.4(7) . . . . ?
O00A C00M C00U C00P -179.3(4) . . . . ?
O00A C00M C00V O00C -1.3(6) . . . . ?
O00A C00M C00V C00Q -179.1(4) . . . . ?
O00A C01M C01Q C029 -72.2(6) . . . . ?
O00B C02K C02R C025 64.9(9) . . . . ?
O00D C00Z C01B P007 0.0(9) . . . . ?
O00D C00Z C01B C013 -177.8(5) . . . . ?
O00D C00Z C01U O00H -4.6(6) . . . . ?
O00D C00Z C01U C014 177.8(4) . . . . ?
O00D C01P C01Y C02F 172.3(5) . . . . ?
O00E C01F C01G O00L -0.8(7) . . . . ?
O00E C01F C01G C012 -176.9(4) . . . . ?
O00E C02D C02L C032 -63.1(9) . . . . ?
O00F C01H C01J O00G -3.4(7) . . . . ?
O00F C01H C01J C01O 178.3(4) . . . . ?
O00F C02C C02H C02G 69.2(6) . . . . ?
O00G C01I C021 C023 172.8(5) . . . . ?
O00G C01J C01O Te 3.5(7) . . . . ?
O00G C01J C01O C011 -177.9(4) . . . . ?
O00H C02N C030 C035 -57.7(10) . . . . ?
O00I C01V C01Z O00K 2.9(8) . . . . ?
O00I C01V C01Z C01R 179.5(5) . . . . ?
O00I C022 C2 C036 -70.2(13) . . . . ?
O00I C022 C6 C19 124.2(15) . . . . ?
O00J C015 C017 Te 0.8(7) . . . . ?
O00J C015 C017 C00O -178.9(4) . . . . ?
O00J C015 C01N O00B -4.9(7) . . . . ?
O00J C015 C01N C01E 177.4(4) . . . . ?
O00J C02O C02T C02X 63.4(8) . . . . ?
O00L C01T C01W C031 174.5(5) . . . . ?
C00M O00A C01M C01Q -179.6(4) . . . . ?
C00N C00O C011 C016 0.5(7) . . . . ?
C00N C00O C011 C01O 178.2(4) . . . . ?
C00N C00O C017 Te -179.2(3) . . . . ?
C00N C00O C017 C015 0.5(7) . . . . ?
C00N C00P C00U P006 1.2(5) . . . . ?
C00N C00P C00U C00M 172.8(4) . . . . ?
C00N C00P C01A C00Q -174.6(4) . . . . ?
C00N C00P C01A C016 3.5(6) . . . . ?
C00N C01E C01N O00B -175.3(4) . . . . ?
C00N C01E C01N C015 2.4(7) . . . . ?
C00O C00N C00P C00U 179.3(4) . . . . ?
C00O C00N C00P C01A -4.3(7) . . . . ?
C00O C00N C01E P006 -179.5(4) . . . . ?
C00O C00N C01E C01N -3.2(7) . . . . ?
C00O C011 C016 C00Y 177.7(4) . . . . ?
C00O C011 C016 C01A -1.3(7) . . . . ?
C00O C011 C01O Te 0.9(5) . . . . ?
C00O C011 C01O C01J -178.1(4) . . . . ?
C00P C00N C00O C011 2.3(7) . . . . ?
C00P C00N C00O C017 -179.8(4) . . . . ?
C00P C00N C01E P006 2.0(5) . . . . ?
C00P C00N C01E C01N 178.4(4) . . . . ?
C00R C00S C013 C01B 175.8(4) . . . . ?
C00R C00S C013 C01D -1.9(7) . . . . ?
C00R C00S C014 Te1 0.6(6) . . . . ?
C00R C00S C014 C01U -176.4(5) . . . . ?
C00R C00W C01R Te3 -177.7(4) . . . . ?
C00R C00W C01R C01Z 2.5(7) . . . . ?
C00R C01L C01V O00I -178.5(5) . . . . ?
C00R C01L C01V C01Z 4.2(8) . . . . ?
C00S C00R C00W C00T 0.5(7) . . . . ?
C00S C00R C00W C01R -178.4(4) . . . . ?
C00S C00R C01L Te1 -2.5(6) . . . . ?
C00S C00R C01L C01V 175.1(5) . . . . ?
C00S C013 C01B P007 -177.2(4) . . . . ?
C00S C013 C01B C00Z 1.3(7) . . . . ?
C00S C013 C01D C00T 0.9(7) . . . . ?
C00S C013 C01D C012 179.2(4) . . . . ?
C00S C014 C01U O00H -177.7(4) . . . . ?
C00S C014 C01U C00Z -0.1(7) . . . . ?
C00T C00W C01R Te3 3.3(5) . . . . ?
C00T C00W C01R C01Z -176.5(4) . . . . ?
C00T C018 C01F O00E 176.6(4) . . . . ?
C00T C018 C01F C01G -0.3(7) . . . . ?
C00U P006 C00X C010 103.3(4) . . . . ?
C00U P006 C00X C01C -67.4(4) . . . . ?
C00U P006 C01E C00N -1.1(3) . . . . ?
C00U P006 C01E C01N -176.5(5) . . . . ?
C00U C00M C00V O00C 175.8(4) . . . . ?
C00U C00M C00V C00Q -2.1(7) . . . . ?
C00U C00P C01A C00Q 1.5(7) . . . . ?
C00U C00P C01A C016 179.7(4) . . . . ?
C00V O00C C020 C01S -160.8(4) . . . . ?
C00V C00M C00U P006 172.5(4) . . . . ?
C00V C00M C00U C00P 3.6(6) . . . . ?
C00V C00Q C01A C00P 0.2(6) . . . . ?
C00V C00Q C01A C016 -177.9(4) . . . . ?
C00W C00R C00S C013 1.2(7) . . . . ?
C00W C00R C00S C014 178.2(5) . . . . ?
C00W C00R C01L Te1 -179.4(4) . . . . ?
C00W C00R C01L C01V -1.7(8) . . . . ?
C00W C00T C018 Te3 -2.1(5) . . . . ?
C00W C00T C018 C01F 178.1(4) . . . . ?
C00W C00T C01D C012 -177.3(4) . . . . ?
C00W C00T C01D C013 0.8(7) . . . . ?
C00W C01R C01Z O00K 176.7(4) . . . . ?
C00W C01R C01Z C01V 0.0(7) . . . . ?
C00X P006 C00U C00M -59.4(5) . . . . ?
C00X P006 C00U C00P 110.3(3) . . . . ?
C00X P006 C01E C00N -100.6(3) . . . . ?
C00X P006 C01E C01N 84.0(5) . . . . ?
C00X C010 C01X C02B 0.0(8) . . . . ?
C00X C01C C027 C02B -1.0(8) . . . . ?
C00Y C016 C01A C00P -179.8(4) . . . . ?
C00Y C016 C01A C00Q -1.6(7) . . . . ?
C00Y C01H C01J O00G 178.2(4) . . . . ?
C00Y C01H C01J C01O -0.1(7) . . . . ?
C00Z O00D C01P C01Y 176.5(4) . . . . ?
C010 C00X C01C C027 1.3(8) . . . . ?
C010 C01X C02B C027 0.2(9) . . . . ?
C011 C00O C017 Te -1.3(5) . . . . ?
C011 C00O C017 C015 178.4(4) . . . . ?
C011 C016 C01A C00P -0.7(7) . . . . ?
C011 C016 C01A C00Q 177.4(4) . . . . ?
C012 P007 C019 C01K 99.0(5) . . . . ?
C012 P007 C019 C02A -76.0(5) . . . . ?
C012 P007 C01B C00Z -179.6(5) . . . . ?
C012 P007 C01B C013 -1.6(3) . . . . ?
C013 C00S C014 Te1 177.6(4) . . . . ?
C013 C00S C014 C01U 0.6(7) . . . . ?
C014 C00S C013 C01B -1.2(7) . . . . ?
C014 C00S C013 C01D -178.9(4) . . . . ?
C015 O00J C02O C02T 158.2(6) . . . . ?
C016 C00Y C01H O00F -178.7(4) . . . . ?
C016 C00Y C01H C01J -0.2(7) . . . . ?
C016 C011 C01O Te 178.5(4) . . . . ?
C016 C011 C01O C01J -0.4(7) . . . . ?
C017 C00O C011 C016 -177.4(4) . . . . ?
C017 C00O C011 C01O 0.3(7) . . . . ?
C017 C015 C01N O00B 177.5(4) . . . . ?
C017 C015 C01N C01E -0.2(7) . . . . ?
C018 C00T C00W C00R -179.8(4) . . . . ?
C018 C00T C00W C01R -0.9(7) . . . . ?
C018 C00T C01D C012 1.0(7) . . . . ?
C018 C00T C01D C013 179.1(4) . . . . ?
C018 C01F C01G O00L 176.2(4) . . . . ?
C018 C01F C01G C012 0.1(7) . . . . ?
C019 P007 C012 C01D -103.4(4) . . . . ?
C019 P007 C012 C01G 73.0(5) . . . . ?
C019 P007 C01B C00Z -78.0(6) . . . . ?
C019 P007 C01B C013 100.0(3) . . . . ?
C019 C01K C02P C02I 1.5(10) . . . . ?
C019 C02A C02E C02I 2.0(10) . . . . ?
C01A C00P C00U P006 -175.1(4) . . . . ?
C01A C00P C00U C00M -3.5(7) . . . . ?
C01A C00Q C00V O00C -177.5(4) . . . . ?
C01A C00Q C00V C00M 0.1(6) . . . . ?
C01B P007 C012 C01D 2.3(3) . . . . ?
C01B P007 C012 C01G 178.7(5) . . . . ?
C01B P007 C019 C01K 2.4(5) . . . . ?
C01B P007 C019 C02A -172.6(4) . . . . ?
C01B C00Z C01U O00H 177.9(4) . . . . ?
C01B C00Z C01U C014 0.2(7) . . . . ?
C01B C013 C01D C00T -176.9(4) . . . . ?
C01B C013 C01D C012 1.3(6) . . . . ?
C01C C00X C010 C01X -0.8(8) . . . . ?
C01C C027 C02B C01X 0.3(9) . . . . ?
C01D C00T C00W C00R -1.5(7) . . . . ?
C01D C00T C00W C01R 177.4(4) . . . . ?
C01D C00T C018 Te3 179.6(4) . . . . ?
C01D C00T C018 C01F -0.2(7) . . . . ?
C01D C012 C01G O00L -175.9(4) . . . . ?
C01D C012 C01G C01F 0.7(7) . . . . ?
C01D C013 C01B P007 0.5(5) . . . . ?
C01D C013 C01B C00Z 179.1(4) . . . . ?
C01E P006 C00U C00M -169.7(5) . . . . ?
C01E P006 C00U C00P 0.0(3) . . . . ?
C01E P006 C00X C010 -161.5(4) . . . . ?
C01E P006 C00X C01C 27.8(5) . . . . ?
C01E C00N C00O C011 -176.1(4) . . . . ?
C01E C00N C00O C017 1.8(7) . . . . ?
C01E C00N C00P C00U -2.2(6) . . . . ?
C01E C00N C00P C01A 174.2(4) . . . . ?
C01F O00E C02D C02L -172.1(5) . . . . ?
C01G O00L C01T C01W 169.7(4) . . . . ?
C01G C012 C01D C00T -1.2(7) . . . . ?
C01G C012 C01D C013 -179.4(4) . . . . ?
C01H O00F C02C C02H 177.5(5) . . . . ?
C01H C00Y C016 C011 0.2(7) . . . . ?
C01H C00Y C016 C01A 179.2(4) . . . . ?
C01H C01J C01O Te -178.2(4) . . . . ?
C01H C01J C01O C011 0.4(7) . . . . ?
C01I O00G C01J C01H 73.1(6) . . . . ?
C01I O00G C01J C01O -108.6(5) . . . . ?
C01I C021 C023 C02Q 63.9(7) . . . . ?
C01J O00G C01I C021 178.6(5) . . . . ?
C01K C019 C02A C02E -2.6(9) . . . . ?
C01L C00R C00S C013 -175.7(5) . . . . ?
C01L C00R C00S C014 1.3(7) . . . . ?
C01L C00R C00W C00T 177.3(5) . . . . ?
C01L C00R C00W C01R -1.6(7) . . . . ?
C01L C01V C01Z O00K -179.9(5) . . . . ?
C01L C01V C01Z C01R -3.3(8) . . . . ?
C01M O00A C00M C00U 112.1(5) . . . . ?
C01M O00A C00M C00V -70.8(5) . . . . ?
C01M C01Q C029 C02W 175.6(5) . . . . ?
C01N O00B C02K C02R -179.6(5) . . . . ?
C01N C015 C017 Te 178.4(4) . . . . ?
C01N C015 C017 C00O -1.3(7) . . . . ?
C01O C011 C016 C00Y 0.1(7) . . . . ?
C01O C011 C016 C01A -178.9(4) . . . . ?
C01P O00D C00Z C01B -7.0(8) . . . . ?
C01P O00D C00Z C01U 175.7(4) . . . . ?
C01P C01Y C02F C026 -177.6(5) . . . . ?
C01T O00L C01G C012 -148.7(5) . . . . ?
C01T O00L C01G C01F 35.1(7) . . . . ?
C01T C01W C031 C02Y 177.8(6) . . . . ?
C01U O00H C02N C030 -166.3(6) . . . . ?
C01U C00Z C01B P007 177.1(4) . . . . ?
C01U C00Z C01B C013 -0.8(7) . . . . ?
C01V O00I C022 C2 -73.2(9) . . . . ?
C01V O00I C022 C6 -128.3(14) . . . . ?
C01Z O00K C02S C024 177.2(5) . . . . ?
C020 O00C C00V C00M 148.2(4) . . . . ?
C020 O00C C00V C00Q -34.1(6) . . . . ?
C020 C01S C028 C02J 177.8(5) . . . . ?
C022 O00I C01V C01L 121.7(6) . . . . ?
C022 O00I C01V C01Z -61.1(7) . . . . ?
C028 C01S C020 O00C -62.1(6) . . . . ?
C02A C019 C01K C02P 0.8(9) . . . . ?
C02A C02E C02I C02P 0.3(10) . . . . ?
C02C O00F C01H C00Y -106.0(5) . . . . ?
C02C O00F C01H C01J 75.6(6) . . . . ?
C02D O00E C01F C018 71.4(6) . . . . ?
C02D O00E C01F C01G -111.6(5) . . . . ?
C02D C02L C032 C034 -174.8(7) . . . . ?
C02E C02I C02P C01K -2.0(10) . . . . ?
C02K O00B C01N C015 81.8(6) . . . . ?
C02K O00B C01N C01E -100.4(6) . . . . ?
C02N O00H C01U C00Z 77.7(6) . . . . ?
C02N O00H C01U C014 -104.7(6) . . . . ?
C02N C030 C035 C037 -170.2(10) . . . . ?
C02O O00J C015 C017 -96.0(6) . . . . ?
C02O O00J C015 C01N 86.3(7) . . . . ?
C02O C02T C02X C02M 179.2(6) . . . . ?
C02S O00K C01Z C01R 118.8(5) . . . . ?
C02S O00K C01Z C01V -64.6(7) . . . . ?
C02S C024 C02U C033 176.8(6) . . . . ?
C02U C024 C02S O00K 58.6(7) . . . . ?
C02V C025 C02R C02K 178.2(6) . . . . ?
C02Z C02G C02H C02C 179.5(6) . . . . ?
C2 C022 C6 C19 18.5(15) . . . . ?
C2 C036 C8 C19 34(2) . . . . ?
C6 C022 C2 C036 25.7(16) . . . . ?
C6 C19 C8 C036 9.5(14) . . . . ?
C8 C036 C2 C022 -177.0(13) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.680
_oxdiff_exptl_absorpt_empirical_full_min 0.466
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_6-AuCl
_database_code_depnum_ccdc_archive 'CCDC 2331333'
loop_
_audit_author_name
_audit_author_address
'fenglj fenglj'
;Lanzhou university
China
;
_audit_update_record             
;
2024-05-15 deposited with the CCDC.	2024-11-21 downloaded from the CCDC.
;
_audit_creation_date             2023-08-15
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelxl_version_number           2013-2
_chemical_name_common            6-AuCl
_chemical_name_systematic        6-AuCl
_chemical_formula_moiety         'C48 H59 Au Cl O6 P Te2'
_chemical_formula_sum            'C48 H59 Au Cl O6 P Te2'
_chemical_formula_weight         1250.53
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Au Au -4.4197 7.2980 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Te Te -0.1759 6.3531 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   9.95628(4)
_cell_length_b                   33.13649(19)
_cell_length_c                   29.23546(13)
_cell_angle_alpha                90
_cell_angle_beta                 90.7583(4)
_cell_angle_gamma                90
_cell_volume                     9644.41(8)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    36912
_cell_measurement_temperature    149.99(11)
_cell_measurement_theta_max      75.7870
_cell_measurement_theta_min      2.0110
_shelx_estimated_absorpt_T_max   0.854
_shelx_estimated_absorpt_T_min   0.497
_exptl_absorpt_coefficient_mu    16.275
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.27318
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.723
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             4880
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0453
_diffrn_reflns_av_unetI/netI     0.0380
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.945
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            74034
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.945
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.061
_diffrn_reflns_theta_min         2.015
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.99(11)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -29.00  33.00   0.50    0.09    --  -43.05  19.00 -30.00  124
  2  ω    -34.00   3.00   0.50    0.09    --   43.05 -19.00 -90.00   74
  3  ω    -27.00  -2.00   0.50    0.09    --   43.05 -19.00 -30.00   50
  4  ω     36.00  86.00   0.50    0.38    --  109.26 -94.00  90.00  100
  5  ω     54.00  98.00   0.50    0.38    --  109.26-117.00  87.00   88
  6  ω     46.00 111.00   0.50    0.38    --  109.26-125.00 150.00  130
  7  ω     53.00  92.00   0.50    0.09    --   43.05-117.00  87.00   78
  8  ω     40.00  66.00   0.50    0.38    --  109.26 -61.00 120.00   52
  9  ω     35.00  68.00   0.50    0.38    --  109.26 -61.00 150.00   66
 10  ω     98.00 172.00   0.50    0.38    --  109.26  45.00 -30.00  148
 11  ω     74.00 154.00   0.50    0.38    --  109.26 160.00 -33.00  160
 12  ω     62.00  87.00   0.50    0.09    --   43.05 160.00 -33.00   50
 13  ω    104.00 129.00   0.50    0.38    --  109.26 117.00 174.00   50
 14  ω    -37.00  23.00   0.50    0.09    --   43.05 -19.00-180.00  120
 15  ω     76.00 101.00   0.50    0.09    --   43.05-160.00 -64.00   50
 16  ω     61.00  86.00   0.50    0.38    --  109.26-160.00 -64.00   50
 17  ω    -80.00 -55.00   0.50    0.09    --  -43.05 117.00 174.00   50
 18  ω    -54.00 -24.00   0.50    0.38    -- -100.00  45.00  60.00   60
 19  ω    -53.00 -26.00   0.50    0.38    -- -100.00  45.00   0.00   54
 20  ω    -51.00 -25.00   0.50    0.38    -- -100.00  45.00 -30.00   52
 21  ω    -52.00 -24.00   0.50    0.38    -- -100.00  45.00  30.00   56
 22  ω    -54.00 -24.00   0.50    0.38    -- -100.00  45.00 120.00   60
 23  ω    -54.00 -28.00   0.50    0.38    -- -100.00  45.00 150.00   52
 24  ω    -60.00 -26.00   0.50    0.38    -- -100.00 125.00  90.00   68
 25  ω    -91.00 -66.00   0.50    0.38    -- -100.00 117.00 174.00   50
 26  ω   -111.00 -81.00   0.50    0.38    -- -100.00 125.00  90.00   60
 27  ω   -111.00 -86.00   0.50    0.38    -- -100.00 160.00 -33.00   50
 28  ω    -74.00 -49.00   0.50    0.38    -- -100.00  61.00-180.00   50
 29  ω    -52.00 -27.00   0.50    0.38    -- -100.00  45.00-180.00   50
 30  ω   -119.00 -81.00   0.50    0.38    -- -100.00 -45.00 -90.00   76
 31  ω   -114.00 -83.00   0.50    0.09    --  -43.05-160.00 -64.00   62
 32  ω   -132.00-107.00   0.50    0.38    -- -100.00-160.00 -64.00   50
 33  ω   -172.00 -83.00   0.50    0.38    -- -100.00-125.00  60.00  178
 34  ω   -155.00-130.00   0.50    0.38    -- -100.00-117.00  87.00   50
 35  ω   -176.00-132.00   0.50    0.38    -- -100.00 -45.00 -90.00   88
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0001215000
_diffrn_orient_matrix_UB_12      -0.0303243000
_diffrn_orient_matrix_UB_13      -0.0399413000
_diffrn_orient_matrix_UB_21      0.0290673000
_diffrn_orient_matrix_UB_22      0.0346171000
_diffrn_orient_matrix_UB_23      -0.0336391000
_diffrn_orient_matrix_UB_31      0.1519752000
_diffrn_orient_matrix_UB_32      -0.0066137000
_diffrn_orient_matrix_UB_33      0.0071198000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                17069
_reflns_number_total             19062
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2013/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.243
_refine_diff_density_min         -1.109
_refine_diff_density_rms         0.128
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1230
_refine_ls_number_reflns         19062
_refine_ls_number_restraints     1572
_refine_ls_R_factor_all          0.0486
_refine_ls_R_factor_gt           0.0434
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0516P)²+32.2274P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1102
_refine_ls_wR_factor_ref         0.1132
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H) groups
2. Restrained distances
 C12-C02Z = C02Z-C20
 1.54 with sigma of 0.02
 C02Z-C20 = C20-C13
 1.54 with sigma of 0.02
 C02I-C02P = C02P-C9
 1.54 with sigma of 0.02
 C02P-C9 = C9-C24
 1.54 with sigma of 0.02
 C17-C8 = C8-C11
 1.54 with sigma of 0.02
 C8-C11 = C11-C24
 1.54 with sigma of 0.02
 C02Y-C22 = C22-C97
 1.54 with sigma of 0.02
 C12-C20
 2.507 with sigma of 0.04
 C02Z-C13
 2.507 with sigma of 0.04
 C8-C24
 2.507 with sigma of 0.04
 C17-C11
 2.507 with sigma of 0.04
 C02I-C9
 2.507 with sigma of 0.04
 C02P-C24
 2.507 with sigma of 0.04
 C02Y-C97
 2.507 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
Uanis(C01T) \\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C01N) \\sim Ueq, Uanis(C6)
\\sim Ueq, Uanis(C022) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C027) \\sim Ueq,
Uanis(C0) \\sim Ueq, Uanis(C029) \\sim Ueq, Uanis(O9) \\sim Ueq, Uanis(C5)
\\sim Ueq, Uanis(O9A) \\sim Ueq, Uanis(C02A) \\sim Ueq, Uanis(O7) \\sim Ueq,
Uanis(O7A) \\sim Ueq, Uanis(C4) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C17) \\sim Ueq, Uanis(C02I) \\sim Ueq, Uanis(C02P) \\sim Ueq, Uanis(C8)
\\sim Ueq, Uanis(C11) \\sim Ueq, Uanis(C9) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C19) \\sim Ueq, Uanis(C02Y) \\sim Ueq, Uanis(C18) \\sim Ueq, Uanis(C22)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C97) \\sim Ueq, Uanis(C21) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 C12, C02Z, C13, C20
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 Te, C16, Te1, C01N, O7, C01T, C022, C027, H20A, C029, C9, C02A, C02I, C22,
 C02P, C02Y, C20, H20B, O9
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C24, C17, C02S, C18, C8, Te1A, C0, C7, C3, C11, TeA, C19, C4, C5, O7A, O9A, C6
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 O7A, C17, C8, C11, C24
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C02I, C02P, C9, C24, O7
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
5. Others
 Sof(Te1A)=Sof(TeA)=1-FVAR(1)
 Sof(Te)=Sof(Te1)=FVAR(1)
 Fixed Sof: C01N(0.5) C01T(0.5) C022(0.5) C027(0.5) C029(0.55) C02A(0.45)
 H24A(0.7) H24B(0.7) H24C(0.7) H24D(0.3) H24E(0.3) H24F(0.3) C02I(0.7)
 H02A(0.7) H02B(0.7) C02P(0.7) H02I(0.7) H02J(0.7) C02S(0.5) H02K(0.5)
 H02L(0.5) C02Y(0.5) H02P(0.5) H02Q(0.5) O9(0.5) O7(0.55) C9(0.7) H9A(0.7)
 H9B(0.7) C0(0.5) C3(0.5) C4(0.55) C5(0.45) O7A(0.45) O9A(0.5) C6(0.5) C7(0.5)
 C8(0.3) H8A(0.3) H8B(0.3) C11(0.3) H11A(0.3) H11B(0.3) C17(0.3) H17A(0.3)
 H17B(0.3) C16(0.5) H16A(0.5) H16B(0.5) C19(0.5) H19A(0.5) H19B(0.5) C22(0.5)
 H22A(0.5) H22B(0.5) C18(0.5) H18A(0.5) H18B(0.5) C21(0.65) H21A(0.65)
 H21B(0.65) H21C(0.65) C97(0.35) H97A(0.35) H97B(0.35) H97C(0.35)
6.a Secondary CH2 refined with riding coordinates:
 C01C(H01A,H01B), C01D(H01C,H01D), C01I(H01G,H01I), C01Q(H01M,H01N), C01V(H01O,
 H01P), C01W(H01Q,H01T), C020(H02T,H02U), C021(H02V,H02W), C023(H02X,H02Y),
 C024(H02Z,H), C026(H02,HA), C02B(H2,HD), C02C(H3,HE), C02D(H4,HF), C02E(H5,HG),
  C02G(H6,HH), C02I(H02A,H02B), C02J(H7,HI), C02L(H02C,H02D), C02M(H02E,H02F),
 C02O(H02G,H02H), C02P(H02I,H02J), C02S(H02K,H02L), C02Y(H02P,H02Q), C02Z(H02R,
 H02S), C030(H03A,H03B), C032(H03C,H03D), C10(H10A,H10B), C14(H14A,H14B),
 C15(H15A,H15B), C40(H40A,H40B), C12(H12A,H12B), C9(H9A,H9B), C1(H1A,H1B),
 C8(H8A,H8B), C11(H11A,H11B), C17(H17A,H17B), C16(H16A,H16B), C19(H19A,H19B),
 C22(H22A,H22B), C18(H18A,H18B), C20(H20A,H20B)
6.b Aromatic/amide H refined with riding coordinates:
 C019(H019), C01E(H01E), C01F(H01F), C01H(H01H), C01J(H01J), C01K(H01K),
 C01L(H01L), C01R(H01R), C01S(H01S), C01U(H01U)
6.c Idealised Me refined as rotating group:
 C028(H1,HB,HC), C24(H24A,H24B,H24C), C24(H24D,H24E,H24F), C02K(H8,HJ,HK),
 C02Q(H9,HL,HM), C02R(H10,HN,HO), C02V(H11,HP,HQ), C02W(H12,HR,HS), C02X(H02M,
 H02N,H02O), C23(H23A,H23B,H23C), C13(H13A,H13B,H13C), C2(H2A,H2B,H2C),
 C21(H21A,H21B,H21C), C97(H97A,H97B,H97C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Au1 Au 0.55108(2) 0.56087(2) 0.59053(2) 0.03624(7) Uani 1 1 d . . . . .
Au Au 1.15073(2) 0.54599(2) 0.88960(2) 0.03808(7) Uani 1 1 d . . . . .
Te3 Te 1.15950(3) 0.55400(2) 0.77480(2) 0.03352(8) Uani 1 1 d . . . . .
Te2 Te 1.00375(4) 0.74706(2) 0.69470(2) 0.04585(10) Uani 1 1 d . . . . .
Te Te 0.5436(2) 0.55623(16) 0.70513(8) 0.0462(5) Uani 0.426(11) 1 d . U P A 1
Te1 Te 0.7468(3) 0.74090(10) 0.7987(2) 0.0628(7) Uani 0.426(11) 1 d . U P A 1
P5 P 0.76497(12) 0.58059(4) 0.59195(4) 0.0307(2) Uani 1 1 d . U . . .
P4 P 0.93629(13) 0.56520(4) 0.89030(4) 0.0367(3) Uani 1 1 d . U . . .
Cl1 Cl 1.37176(13) 0.52807(5) 0.88386(5) 0.0510(3) Uani 1 1 d . . . . .
Cl Cl 0.33329(15) 0.53892(6) 0.59120(7) 0.0642(4) Uani 1 1 d . . . . .
O00B O 0.8444(4) 0.48983(10) 0.63029(12) 0.0352(7) Uani 1 1 d . U . . .
O00C O 1.2533(4) 0.64882(13) 0.82782(12) 0.0435(9) Uani 1 1 d . U . . .
O00D O 1.0210(4) 0.47790(11) 0.70534(12) 0.0370(8) Uani 1 1 d . U . . .
O00E O 0.8105(4) 0.74493(12) 0.59385(14) 0.0449(9) Uani 1 1 d . U . . .
O00F O 0.7062(4) 0.68183(12) 0.55141(13) 0.0443(9) Uani 1 1 d . U . . .
O00G O 1.1844(4) 0.72430(14) 0.79582(15) 0.0516(10) Uani 1 1 d . U . . .
O00H O 1.0207(5) 0.6528(2) 0.94384(18) 0.0734(15) Uani 1 1 d . U . . .
O00I O 0.6487(6) 0.4803(2) 0.76514(18) 0.0808(16) Uani 1 1 d . U . . .
O00J O 0.8072(6) 0.47786(16) 0.8385(2) 0.0713(13) Uani 1 1 d . U . . .
C00K C 0.9916(5) 0.58789(15) 0.70411(17) 0.0323(10) Uani 1 1 d . U . . .
C00L C 0.9817(5) 0.51615(15) 0.69319(16) 0.0316(9) Uani 1 1 d . U . . .
C00M C 0.8929(5) 0.52183(15) 0.65461(16) 0.0307(9) Uani 1 1 d . U . . .
C00N C 1.0281(5) 0.54935(15) 0.71794(16) 0.0316(10) Uani 1 1 d . U . . .
C00O C 0.7799(5) 0.67236(16) 0.58954(17) 0.0363(10) Uani 1 1 d . U . . .
C00P C 0.8030(5) 0.63375(15) 0.60718(17) 0.0329(10) Uani 1 1 d . U . . .
C00Q C 1.1274(5) 0.61717(17) 0.76588(17) 0.0353(10) Uani 1 1 d . U . . .
C00R C 0.9125(5) 0.59307(15) 0.66497(16) 0.0319(9) Uani 1 1 d . U . . .
C00S C 0.8803(5) 0.63217(15) 0.64812(16) 0.0318(9) Uani 1 1 d . U . . .
C00T C 1.0427(5) 0.62279(16) 0.72759(17) 0.0350(10) Uani 1 1 d . U . . .
C00U C 0.8624(5) 0.56057(15) 0.64007(16) 0.0296(9) Uani 1 1 d . U . . .
C00V C 0.8606(5) 0.56749(16) 0.54190(17) 0.0350(10) Uani 1 1 d . U . . .
C00W C 1.0621(6) 0.69530(16) 0.7327(2) 0.0409(11) Uani 1 1 d . U . . .
C00X C 1.0103(5) 0.66089(16) 0.71166(17) 0.0365(10) Uani 1 1 d . U . . .
C00Y C 0.9304(5) 0.66576(16) 0.67075(17) 0.0348(10) Uani 1 1 d . U . . .
C00Z C 0.8351(5) 0.55107(18) 0.83994(18) 0.0380(11) Uani 1 1 d . U . . .
C010 C 0.8360(6) 0.55222(18) 0.93961(19) 0.0402(11) Uani 1 1 d . U . . .
C011 C 1.1421(6) 0.69036(18) 0.7723(2) 0.0418(11) Uani 1 1 d . U . . .
C012 C 1.1754(5) 0.65133(18) 0.78862(17) 0.0376(11) Uani 1 1 d . U . . .
C013 C 0.8354(5) 0.70725(16) 0.61191(18) 0.0373(10) Uani 1 1 d . U . . .
C014 C 0.8016(5) 0.58683(18) 0.81743(18) 0.0392(11) Uani 1 1 d . U . . .
C015 C 0.9087(5) 0.70390(15) 0.65207(18) 0.0366(10) Uani 1 1 d . U . . .
C016 C 0.9173(5) 0.61940(18) 0.87961(18) 0.0393(11) Uani 1 1 d . U . . .
O017 O 0.9516(7) 0.72603(18) 0.9101(2) 0.0878(17) Uani 1 1 d . U . . .
C018 C 0.8456(5) 0.62338(18) 0.83847(19) 0.0407(11) Uani 1 1 d . U . . .
C019 C 0.7946(6) 0.55081(17) 0.50407(18) 0.0401(11) Uani 1 1 d . U . . .
H019 H 0.7020 0.5471 0.5043 0.048 Uiso 1 1 calc R U . . .
C01A C 0.8108(6) 0.66024(19) 0.8194(2) 0.0483(13) Uani 1 1 d . U . . .
C01B C 0.7857(6) 0.5150(2) 0.8212(2) 0.0488(13) Uani 1 1 d . U . . .
C01C C 1.3867(6) 0.6331(2) 0.8215(2) 0.0456(12) Uani 1 1 d . U . . .
H01A H 1.4323 0.6487 0.7983 0.055 Uiso 1 1 calc R U . . .
H01B H 1.3818 0.6053 0.8113 0.055 Uiso 1 1 calc R U . . .
C01D C 1.4642(6) 0.6356(2) 0.8663(2) 0.0487(13) Uani 1 1 d . U . . .
H01C H 1.4153 0.6207 0.8893 0.058 Uiso 1 1 calc R U . . .
H01D H 1.5503 0.6224 0.8625 0.058 Uiso 1 1 calc R U . . .
C01E C 1.0715(6) 0.5607(2) 0.5037(2) 0.0455(13) Uani 1 1 d . U . . .
H01E H 1.1643 0.5639 0.5038 0.055 Uiso 1 1 calc R U . . .
C01F C 0.6979(6) 0.5537(2) 0.9365(2) 0.0450(12) Uani 1 1 d . U . . .
H01F H 0.6558 0.5611 0.9091 0.054 Uiso 1 1 calc R U . . .
C01G C 0.7197(5) 0.5880(2) 0.77836(19) 0.0445(12) Uani 1 1 d . U . . .
C01H C 0.9975(6) 0.57223(18) 0.54167(19) 0.0419(12) Uani 1 1 d . U . . .
H01H H 1.0412 0.5832 0.5671 0.050 Uiso 1 1 calc R U . . .
C01I C 0.7746(7) 0.4588(2) 0.6549(2) 0.0537(14) Uani 1 1 d . U . . .
H01G H 0.7568 0.4680 0.6857 0.064 Uiso 1 1 calc R U . . .
H01I H 0.8302 0.4348 0.6569 0.064 Uiso 1 1 calc R U . . .
C01J C 1.0056(7) 0.5445(2) 0.4656(2) 0.0482(13) Uani 1 1 d . U . . .
H01J H 1.0542 0.5368 0.4401 0.058 Uiso 1 1 calc R U . . .
C01K C 0.8982(6) 0.5414(2) 0.9806(2) 0.0496(13) Uani 1 1 d . U . . .
H01K H 0.9914 0.5404 0.9829 0.060 Uiso 1 1 calc R U . . .
C01L C 0.8679(6) 0.53977(19) 0.46593(19) 0.0459(13) Uani 1 1 d . U . . .
H01L H 0.8238 0.5291 0.4404 0.055 Uiso 1 1 calc R U . . .
C01M C 0.6670(6) 0.5522(2) 0.7613(2) 0.0540(15) Uani 1 1 d . U . . .
C01N C 0.681(2) 0.6202(5) 0.7574(7) 0.043(2) Uani 0.5 1 d . U P A 1
C01O C 0.9565(6) 0.6543(2) 0.9021(2) 0.0499(13) Uani 1 1 d . U . . .
C01P C 0.8486(7) 0.6955(2) 0.8430(3) 0.0598(16) Uani 1 1 d . U . . .
C01Q C 1.4887(7) 0.6776(2) 0.8837(2) 0.0544(15) Uani 1 1 d . U . . .
H01M H 1.4032 0.6906 0.8896 0.065 Uiso 1 1 calc R U . . .
H01N H 1.5345 0.6932 0.8606 0.065 Uiso 1 1 calc R U . . .
C01R C 0.6219(6) 0.5439(2) 0.9746(2) 0.0507(14) Uani 1 1 d . U . . .
H01R H 0.5286 0.5446 0.9725 0.061 Uiso 1 1 calc R U . . .
C01S C 0.6835(7) 0.5333(2) 1.0151(2) 0.0526(14) Uani 1 1 d . U . . .
H01S H 0.6321 0.5270 1.0404 0.063 Uiso 1 1 calc R U . . .
C01T C 0.7222(18) 0.6565(5) 0.7756(6) 0.044(2) Uani 0.5 1 d . U P A 1
C01U C 0.8207(7) 0.5321(2) 1.0181(2) 0.0554(15) Uani 1 1 d . U . . .
H01U H 0.8622 0.5250 1.0456 0.066 Uiso 1 1 calc R U . . .
C01V C 1.3121(6) 0.7387(2) 0.7821(2) 0.0527(14) Uani 1 1 d . U . . .
H01O H 1.3161 0.7399 0.7490 0.063 Uiso 1 1 calc R U . . .
H01P H 1.3825 0.7208 0.7931 0.063 Uiso 1 1 calc R U . . .
C01W C 1.1644(8) 0.4212(2) 0.6905(3) 0.0620(16) Uani 1 1 d . U . . .
H01Q H 1.0876 0.4035 0.6865 0.074 Uiso 1 1 calc R U . . .
H01T H 1.1888 0.4214 0.7227 0.074 Uiso 1 1 calc R U . . .
C01X C 0.6981(7) 0.5159(2) 0.7824(2) 0.0586(15) Uani 1 1 d . U . . .
C020 C 1.1256(7) 0.46314(19) 0.6761(2) 0.0498(13) Uani 1 1 d . U . . .
H02T H 1.2032 0.4808 0.6782 0.060 Uiso 1 1 calc R U . . .
H02U H 1.0941 0.4629 0.6446 0.060 Uiso 1 1 calc R U . . .
C021 C 1.3302(7) 0.7804(2) 0.8025(3) 0.0592(16) Uani 1 1 d . U . . .
H02V H 1.3164 0.7790 0.8352 0.071 Uiso 1 1 calc R U . . .
H02W H 1.4217 0.7893 0.7976 0.071 Uiso 1 1 calc R U . . .
C022 C 0.5931(15) 0.6178(5) 0.7186(5) 0.045(2) Uani 0.5 1 d . U P A 1
C023 C 0.6475(8) 0.4416(2) 0.5812(3) 0.0642(18) Uani 1 1 d . U . . .
H02X H 0.6814 0.4657 0.5665 0.077 Uiso 1 1 calc R U . . .
H02Y H 0.7113 0.4201 0.5754 0.077 Uiso 1 1 calc R U . . .
C024 C 0.6467(7) 0.4490(2) 0.6313(3) 0.0605(16) Uani 1 1 d . U . . .
H02Z H 0.5847 0.4710 0.6369 0.073 Uiso 1 1 calc R U . . .
H H 0.6099 0.4252 0.6458 0.073 Uiso 1 1 calc R U . . .
C025 C 0.9212(7) 0.6924(2) 0.8840(3) 0.0620(16) Uani 1 1 d . U . . .
C026 C 0.8823(8) 0.7541(2) 0.5525(2) 0.0597(16) Uani 1 1 d . U . . .
H02 H 0.8745 0.7318 0.5312 0.072 Uiso 1 1 calc R U . . .
HA H 0.9768 0.7582 0.5596 0.072 Uiso 1 1 calc R U . . .
C027 C 0.6744(15) 0.6940(5) 0.7573(5) 0.049(2) Uani 0.5 1 d . U P A 1
C028 C 1.5732(8) 0.6773(3) 0.9276(3) 0.072(2) Uani 1 1 d . U . . .
H1 H 1.5275 0.6621 0.9506 0.108 Uiso 1 1 calc R U . . .
HB H 1.5866 0.7044 0.9380 0.108 Uiso 1 1 calc R U . . .
HC H 1.6586 0.6650 0.9217 0.108 Uiso 1 1 calc R U . . .
C029 C 0.5876(14) 0.6926(5) 0.7181(5) 0.0527(18) Uani 0.55 1 d . U P A 1
C02A C 0.5511(16) 0.6520(6) 0.6986(6) 0.052(2) Uani 0.45 1 d . U P A 1
C02B C 0.5225(9) 0.6748(3) 0.4984(3) 0.0737(19) Uani 1 1 d . U . . .
H2 H 0.4516 0.6567 0.4884 0.088 Uiso 1 1 calc R U . . .
HD H 0.4807 0.6979 0.5128 0.088 Uiso 1 1 calc R U . . .
C02C C 0.6127(8) 0.6528(2) 0.5343(3) 0.0667(18) Uani 1 1 d . U . . .
H3 H 0.5586 0.6423 0.5589 0.080 Uiso 1 1 calc R U . . .
HE H 0.6597 0.6305 0.5201 0.080 Uiso 1 1 calc R U . . .
C02D C 1.2806(9) 0.4049(3) 0.6634(4) 0.084(2) Uani 1 1 d . U . . .
H4 H 1.3587 0.4219 0.6686 0.101 Uiso 1 1 calc R U . . .
HF H 1.2580 0.4061 0.6310 0.101 Uiso 1 1 calc R U . . .
C02E C 0.8402(12) 0.8280(3) 0.5609(3) 0.089(2) Uani 1 1 d . U . . .
H5 H 0.9348 0.8343 0.5648 0.106 Uiso 1 1 calc R U . . .
HG H 0.8024 0.8232 0.5908 0.106 Uiso 1 1 calc R U . . .
C24 C 0.1762(9) 0.6766(3) 0.5511(3) 0.080(2) Uani 1 1 d D U . . .
H24A H 0.1657 0.7016 0.5348 0.120 Uiso 0.7 1 calc R U P B 1
H24B H 0.0893 0.6661 0.5586 0.120 Uiso 0.7 1 calc R U P B 1
H24C H 0.2225 0.6575 0.5323 0.120 Uiso 0.7 1 calc R U P B 1
H24D H 0.0841 0.6680 0.5515 0.120 Uiso 0.3 1 calc R U P B 2
H24E H 0.2112 0.6730 0.5209 0.120 Uiso 0.3 1 calc R U P B 2
H24F H 0.1817 0.7046 0.5594 0.120 Uiso 0.3 1 calc R U P B 2
C02G C 0.8237(10) 0.7916(3) 0.5315(3) 0.076(2) Uani 1 1 d . U . . .
H6 H 0.8665 0.7964 0.5024 0.092 Uiso 1 1 calc R U . . .
HH H 0.7288 0.7872 0.5255 0.092 Uiso 1 1 calc R U . . .
C02I C 0.3374(10) 0.6481(4) 0.6686(3) 0.0641(19) Uani 0.7 1 d D U P A 1
H02A H 0.3008 0.6680 0.6893 0.077 Uiso 0.7 1 calc R U P A 1
H02B H 0.3310 0.6219 0.6833 0.077 Uiso 0.7 1 calc R U P A 1
C02J C 0.5960(10) 0.6886(3) 0.4584(3) 0.082(2) Uani 1 1 d . U . . .
H7 H 0.6446 0.6662 0.4453 0.099 Uiso 1 1 calc R U . . .
HI H 0.6609 0.7090 0.4676 0.099 Uiso 1 1 calc R U . . .
C02K C 0.4976(10) 0.7066(3) 0.4219(3) 0.093(3) Uani 1 1 d . U . . .
H8 H 0.4435 0.6854 0.4090 0.140 Uiso 1 1 calc R U . . .
HJ H 0.5480 0.7194 0.3982 0.140 Uiso 1 1 calc R U . . .
HK H 0.4406 0.7262 0.4361 0.140 Uiso 1 1 calc R U . . .
C02L C 1.0714(12) 0.7860(3) 0.9263(4) 0.103(3) Uani 1 1 d . U . . .
H02C H 1.0535 0.7807 0.9583 0.123 Uiso 1 1 calc R U . . .
H02D H 1.1605 0.7977 0.9243 0.123 Uiso 1 1 calc R U . . .
C02M C 0.9489(13) 0.4229(3) 0.8574(4) 0.103(3) Uani 1 1 d . U . . .
H02E H 1.0255 0.4172 0.8772 0.123 Uiso 1 1 calc R U . . .
H02F H 0.8732 0.4073 0.8682 0.123 Uiso 1 1 calc R U . . .
C02O C 0.9149(12) 0.4685(3) 0.8601(4) 0.098(3) Uani 1 1 d . U . . .
H02G H 0.9058 0.4761 0.8919 0.118 Uiso 1 1 calc R U . . .
H02H H 0.9888 0.4839 0.8476 0.118 Uiso 1 1 calc R U . . .
C02P C 0.2556(10) 0.6476(3) 0.6261(3) 0.0618(19) Uani 0.7 1 d D U P A 1
H02I H 0.1630 0.6430 0.6346 0.074 Uiso 0.7 1 calc R U P A 1
H02J H 0.2837 0.6246 0.6082 0.074 Uiso 0.7 1 calc R U P A 1
C02Q C 0.5213(10) 0.4308(3) 0.5588(4) 0.095(3) Uani 1 1 d . U . . .
H9 H 0.4763 0.4107 0.5765 0.143 Uiso 1 1 calc R U . . .
HL H 0.5389 0.4203 0.5288 0.143 Uiso 1 1 calc R U . . .
HM H 0.4655 0.4544 0.5561 0.143 Uiso 1 1 calc R U . . .
C02R C 1.2578(12) 0.8534(3) 0.8000(4) 0.098(3) Uani 1 1 d . U . . .
H10 H 1.1934 0.8715 0.7864 0.147 Uiso 1 1 calc R U . . .
HN H 1.3469 0.8619 0.7923 0.147 Uiso 1 1 calc R U . . .
HO H 1.2484 0.8535 0.8326 0.147 Uiso 1 1 calc R U . . .
C02S C 0.576(2) 0.7484(7) 0.6661(7) 0.079(3) Uani 0.5 1 d . U P A 2
H02K H 0.5138 0.7301 0.6509 0.095 Uiso 0.5 1 calc R U P A 2
H02L H 0.6663 0.7445 0.6550 0.095 Uiso 0.5 1 calc R U P A 2
C02V C 0.7675(15) 0.8632(3) 0.5375(4) 0.122(4) Uani 1 1 d . U . . .
H11 H 0.7727 0.8866 0.5567 0.183 Uiso 1 1 calc R U . . .
HP H 0.6750 0.8561 0.5323 0.183 Uiso 1 1 calc R U . . .
HQ H 0.8091 0.8689 0.5088 0.183 Uiso 1 1 calc R U . . .
C02W C 1.3149(12) 0.3619(3) 0.6762(5) 0.115(4) Uani 1 1 d . U . . .
H12 H 1.3449 0.3610 0.7076 0.172 Uiso 1 1 calc R U . . .
HR H 1.3849 0.3522 0.6569 0.172 Uiso 1 1 calc R U . . .
HS H 1.2366 0.3453 0.6725 0.172 Uiso 1 1 calc R U . . .
C02X C 0.9912(17) 0.8548(4) 0.9260(7) 0.166(6) Uani 1 1 d . U . . .
H02M H 1.0852 0.8612 0.9265 0.249 Uiso 1 1 calc R U . . .
H02N H 0.9568 0.8562 0.9565 0.249 Uiso 1 1 calc R U . . .
H02O H 0.9442 0.8738 0.9068 0.249 Uiso 1 1 calc R U . . .
C02Y C 0.464(2) 0.7782(7) 0.6551(7) 0.091(3) Uani 0.5 1 d D U P A 1
H02P H 0.3952 0.7576 0.6591 0.109 Uiso 0.5 1 calc R U P A 1
H02Q H 0.4352 0.8016 0.6723 0.109 Uiso 0.5 1 calc R U P A 1
C02Z C 1.2182(15) 0.6510(6) 0.9895(5) 0.163(4) Uani 1 1 d D U . . .
H02R H 1.1995 0.6753 1.0067 0.196 Uiso 1 1 calc R U . C 1
H02S H 1.3136 0.6509 0.9832 0.196 Uiso 1 1 calc R U . C 1
C030 C 0.9786(15) 0.4114(4) 0.8122(5) 0.121(3) Uani 1 1 d . U . . .
H03A H 1.0569 0.4262 0.8021 0.145 Uiso 1 1 calc R U . . .
H03B H 0.9038 0.4186 0.7923 0.145 Uiso 1 1 calc R U . . .
C032 C 0.5030(16) 0.4263(5) 0.7819(5) 0.147(4) Uani 1 1 d . U . . .
H03C H 0.5838 0.4110 0.7889 0.177 Uiso 1 1 calc R U . . .
H03D H 0.4855 0.4233 0.7493 0.177 Uiso 1 1 calc R U . . .
C10 C 1.2340(8) 0.8112(2) 0.7819(3) 0.0694(19) Uani 1 1 d . U . . .
H10A H 1.2436 0.8113 0.7489 0.083 Uiso 1 1 calc R U . . .
H10B H 1.1426 0.8032 0.7886 0.083 Uiso 1 1 calc R U . . .
C14 C 1.0663(12) 0.7472(3) 0.8999(5) 0.107(3) Uani 1 1 d . U . . .
H14A H 1.0679 0.7529 0.8674 0.129 Uiso 1 1 calc R U . . .
H14B H 1.1445 0.7309 0.9076 0.129 Uiso 1 1 calc R U . . .
O9 O 0.5344(12) 0.7295(4) 0.7049(4) 0.069(2) Uani 0.5 1 d . U P A 1
C15 C 0.5308(13) 0.4661(4) 0.7900(5) 0.122(3) Uani 1 1 d . U . . .
H15A H 0.5460 0.4700 0.8225 0.147 Uiso 1 1 calc R U . . .
H15B H 0.4535 0.4823 0.7810 0.147 Uiso 1 1 calc R U . . .
C23 C 1.0057(17) 0.3659(4) 0.8081(5) 0.144(5) Uani 1 1 d . U . . .
H23A H 1.0830 0.3589 0.8264 0.216 Uiso 1 1 calc R U . . .
H23B H 1.0218 0.3592 0.7767 0.216 Uiso 1 1 calc R U . . .
H23C H 0.9291 0.3512 0.8186 0.216 Uiso 1 1 calc R U . . .
C40 C 0.391(2) 0.4072(6) 0.8062(6) 0.176(5) Uani 1 1 d . U . . .
H40A H 0.3847 0.3792 0.7966 0.211 Uiso 1 1 calc R U . . .
H40B H 0.3083 0.4205 0.7973 0.211 Uiso 1 1 calc R U . . .
C12 C 1.1480(12) 0.6537(5) 0.9468(4) 0.134(3) Uani 1 1 d D U . . .
H12A H 1.1764 0.6787 0.9326 0.161 Uiso 1 1 calc R U . . .
H12B H 1.1809 0.6320 0.9278 0.161 Uiso 1 1 calc R U . . .
O7 O 0.4708(9) 0.6568(3) 0.6614(3) 0.0576(17) Uani 0.55 1 d . U P A 1
C9 C 0.2581(12) 0.6840(4) 0.5954(4) 0.072(2) Uani 0.7 1 d D U P A 1
H9A H 0.3503 0.6903 0.5878 0.086 Uiso 0.7 1 calc R U P A 1
H9B H 0.2212 0.7070 0.6115 0.086 Uiso 0.7 1 calc R U P A 1
C1 C 0.9721(14) 0.8145(4) 0.9082(5) 0.125(4) Uani 1 1 d . U . . .
H1A H 0.9780 0.8152 0.8751 0.150 Uiso 1 1 calc R U . . .
H1B H 0.8828 0.8052 0.9159 0.150 Uiso 1 1 calc R U . . .
C13 C 1.2906(15) 0.5847(6) 1.0260(7) 0.202(7) Uani 1 1 d D U . . .
H13A H 1.3681 0.5908 1.0081 0.302 Uiso 1 1 calc R U . D 1
H13B H 1.2540 0.5592 1.0166 0.302 Uiso 1 1 calc R U . D 1
H13C H 1.3161 0.5835 1.0578 0.302 Uiso 1 1 calc R U . D 1
C2 C 0.406(2) 0.4086(7) 0.8575(6) 0.207(7) Uani 1 1 d . U . . .
H2A H 0.4990 0.4075 0.8659 0.311 Uiso 1 1 calc R U . . .
H2B H 0.3595 0.3860 0.8705 0.311 Uiso 1 1 calc R U . . .
H2C H 0.3673 0.4333 0.8687 0.311 Uiso 1 1 calc R U . . .
Te1A Te 0.7760(4) 0.74794(9) 0.81318(13) 0.0597(7) Uani 0.574(11) 1 d . U P A 2
C0 C 0.6981(16) 0.7045(5) 0.7695(5) 0.050(2) Uani 0.5 1 d . U P A 2
C3 C 0.5970(15) 0.6345(5) 0.7236(5) 0.045(2) Uani 0.5 1 d . U P A 2
TeA Te 0.5349(2) 0.5736(2) 0.70607(6) 0.0586(8) Uani 0.574(11) 1 d . U P A 2
C4 C 0.5597(14) 0.6714(6) 0.7073(5) 0.0527(18) Uani 0.55 1 d . U P A 2
C5 C 0.6121(16) 0.7088(6) 0.7318(6) 0.053(2) Uani 0.45 1 d . U P A 2
O7A O 0.4689(11) 0.6837(4) 0.6761(4) 0.0631(18) Uani 0.45 1 d . U P A 2
O9A O 0.5669(11) 0.7469(4) 0.7211(4) 0.066(2) Uani 0.5 1 d . U P A 2
C6 C 0.686(2) 0.6317(5) 0.7608(7) 0.042(2) Uani 0.5 1 d . U P A 2
C7 C 0.7361(18) 0.6664(5) 0.7830(6) 0.043(2) Uani 0.5 1 d . U P A 2
C8 C 0.320(2) 0.6815(7) 0.6191(7) 0.066(3) Uani 0.3 1 d D U P A 2
H8A H 0.2494 0.6965 0.6342 0.079 Uiso 0.3 1 calc R U P A 2
H8B H 0.3763 0.7006 0.6030 0.079 Uiso 0.3 1 calc R U P A 2
C11 C 0.258(3) 0.6514(7) 0.5852(7) 0.071(3) Uani 0.3 1 d D U P A 2
H11A H 0.2012 0.6323 0.6009 0.085 Uiso 0.3 1 calc R U P A 2
H11B H 0.3282 0.6365 0.5696 0.085 Uiso 0.3 1 calc R U P A 2
C17 C 0.404(3) 0.6581(9) 0.6547(8) 0.062(2) Uani 0.3 1 d D U P A 2
H17A H 0.3468 0.6431 0.6751 0.074 Uiso 0.3 1 calc R U P A 2
H17B H 0.4645 0.6394 0.6398 0.074 Uiso 0.3 1 calc R U P A 2
C16 C 0.604(2) 0.7613(7) 0.6791(8) 0.079(3) Uani 0.5 1 d . U P A 1
H16A H 0.6664 0.7506 0.6570 0.095 Uiso 0.5 1 calc R U P A 1
H16B H 0.6474 0.7811 0.6986 0.095 Uiso 0.5 1 calc R U P A 1
C19 C 0.527(2) 0.7951(7) 0.6642(8) 0.095(3) Uani 0.5 1 d . U P A 2
H19A H 0.5314 0.8078 0.6941 0.114 Uiso 0.5 1 calc R U P A 2
H19B H 0.5787 0.8108 0.6426 0.114 Uiso 0.5 1 calc R U P A 2
C22 C 0.463(2) 0.7902(8) 0.6032(7) 0.106(4) Uani 0.5 1 d D U P A 1
H22A H 0.4798 0.7664 0.5848 0.127 Uiso 0.5 1 calc R U P A 1
H22B H 0.3760 0.8009 0.5946 0.127 Uiso 0.5 1 calc R U P A 1
C18 C 0.392(2) 0.7890(8) 0.6488(9) 0.105(4) Uani 0.5 1 d . U P A 2
H18A H 0.3350 0.8004 0.6721 0.126 Uiso 0.5 1 calc R U P A 2
H18B H 0.3768 0.7601 0.6493 0.126 Uiso 0.5 1 calc R U P A 2
C21 C 0.333(2) 0.8047(8) 0.6010(9) 0.154(6) Uani 0.65 1 d . U P A 2
H21A H 0.3371 0.8336 0.6001 0.231 Uiso 0.65 1 calc R U P A 2
H21B H 0.2416 0.7961 0.5975 0.231 Uiso 0.65 1 calc R U P A 2
H21C H 0.3855 0.7938 0.5765 0.231 Uiso 0.65 1 calc R U P A 2
C20 C 1.1900(16) 0.6162(6) 1.0193(7) 0.188(5) Uani 1 1 d D U . E 1
H20A H 1.1685 0.6268 1.0493 0.226 Uiso 1 1 calc R U . E 1
H20B H 1.1093 0.6032 1.0075 0.226 Uiso 1 1 calc R U . E 1
C97 C 0.569(4) 0.8212(13) 0.5942(15) 0.162(10) Uani 0.35 1 d D U P A 1
H97A H 0.6146 0.8280 0.6224 0.244 Uiso 0.35 1 calc R U P A 1
H97B H 0.5283 0.8450 0.5815 0.244 Uiso 0.35 1 calc R U P A 1
H97C H 0.6331 0.8105 0.5730 0.244 Uiso 0.35 1 calc R U P A 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 P5 2.2274(13) . ?
Au1 Cl 2.2875(15) . ?
Au P4 2.2283(13) . ?
Au Cl1 2.2876(14) . ?
Te3 C00N 2.107(5) . ?
Te3 C00Q 2.133(6) . ?
Te2 C00W 2.121(6) . ?
Te2 C015 2.112(5) . ?
Te C01M 2.042(7) . ?
Te C022 2.135(16) . ?
Te1 C01P 2.221(8) . ?
Te1 C027 2.093(17) . ?
P5 C00P 1.855(5) . ?
P5 C00U 1.823(5) . ?
P5 C00V 1.809(5) . ?
P4 C00Z 1.834(6) . ?
P4 C010 1.816(6) . ?
P4 C016 1.832(6) . ?
O00B C00M 1.362(6) . ?
O00B C01I 1.439(7) . ?
O00C C012 1.378(6) . ?
O00C C01C 1.441(7) . ?
O00D C00L 1.372(6) . ?
O00D C020 1.442(7) . ?
O00E C013 1.377(6) . ?
O00E C026 1.445(8) . ?
O00F C00O 1.363(6) . ?
O00F C02C 1.424(8) . ?
O00G C011 1.382(6) . ?
O00G C01V 1.420(8) . ?
O00H C01O 1.372(8) . ?
O00H C12 1.269(12) . ?
O00I C01X 1.372(9) . ?
O00I C15 1.466(12) . ?
O00J C01B 1.347(8) . ?
O00J C02O 1.275(12) . ?
C00K C00N 1.387(7) . ?
C00K C00R 1.391(7) . ?
C00K C00T 1.435(7) . ?
C00L C00M 1.436(7) . ?
C00L C00N 1.392(7) . ?
C00M C00U 1.385(7) . ?
C00O C00P 1.397(7) . ?
C00O C013 1.435(8) . ?
C00P C00S 1.415(7) . ?
C00Q C00T 1.405(7) . ?
C00Q C012 1.394(7) . ?
C00R C00S 1.422(7) . ?
C00R C00U 1.389(7) . ?
C00S C00Y 1.385(7) . ?
C00T C00X 1.382(8) . ?
C00V C019 1.393(7) . ?
C00V C01H 1.372(8) . ?
C00W C00X 1.392(7) . ?
C00W C011 1.404(8) . ?
C00X C00Y 1.437(7) . ?
C00Y C015 1.392(7) . ?
C00Z C014 1.394(8) . ?
C00Z C01B 1.401(9) . ?
C010 C01F 1.378(8) . ?
C010 C01K 1.390(8) . ?
C011 C012 1.417(8) . ?
C013 C015 1.379(8) . ?
C014 C018 1.425(8) . ?
C014 C01G 1.395(7) . ?
C016 C018 1.397(8) . ?
C016 C01O 1.383(9) . ?
O017 C025 1.381(9) . ?
O017 C14 1.375(12) . ?
C018 C01A 1.385(8) . ?
C019 H019 0.9300 . ?
C019 C01L 1.390(8) . ?
C01A C01P 1.407(10) . ?
C01A C01T 1.549(18) . ?
C01A C7 1.305(19) . ?
C01B C01X 1.423(10) . ?
C01C H01A 0.9700 . ?
C01C H01B 0.9700 . ?
C01C C01D 1.514(8) . ?
C01D H01C 0.9700 . ?
C01D H01D 0.9700 . ?
C01D C01Q 1.503(9) . ?
C01E H01E 0.9300 . ?
C01E C01H 1.394(8) . ?
C01E C01J 1.392(8) . ?
C01F H01F 0.9300 . ?
C01F C01R 1.393(8) . ?
C01G C01M 1.387(10) . ?
C01G C01N 1.285(19) . ?
C01G C6 1.570(18) . ?
C01H H01H 0.9300 . ?
C01I H01G 0.9700 . ?
C01I H01I 0.9700 . ?
C01I C024 1.476(9) . ?
C01J H01J 0.9300 . ?
C01J C01L 1.380(9) . ?
C01K H01K 0.9300 . ?
C01K C01U 1.384(9) . ?
C01L H01L 0.9300 . ?
C01M C01X 1.386(11) . ?
C01M TeA 2.187(7) . ?
C01N C01T 1.38(2) . ?
C01N C022 1.43(2) . ?
C01O C025 1.413(10) . ?
C01P C025 1.394(12) . ?
C01P Te1A 2.070(7) . ?
C01Q H01M 0.9700 . ?
C01Q H01N 0.9700 . ?
C01Q C028 1.524(9) . ?
C01R H01R 0.9300 . ?
C01R C01S 1.373(9) . ?
C01S H01S 0.9300 . ?
C01S C01U 1.368(10) . ?
C01T C027 1.43(2) . ?
C01U H01U 0.9300 . ?
C01V H01O 0.9700 . ?
C01V H01P 0.9700 . ?
C01V C021 1.517(9) . ?
C01W H01Q 0.9700 . ?
C01W H01T 0.9700 . ?
C01W C020 1.499(9) . ?
C01W C02D 1.511(11) . ?
C020 H02T 0.9700 . ?
C020 H02U 0.9700 . ?
C021 H02V 0.9700 . ?
C021 H02W 0.9700 . ?
C021 C10 1.516(11) . ?
C022 C02A 1.34(2) . ?
C023 H02X 0.9700 . ?
C023 H02Y 0.9700 . ?
C023 C024 1.485(10) . ?
C023 C02Q 1.454(11) . ?
C024 H02Z 0.9700 . ?
C024 H 0.9700 . ?
C026 H02 0.9700 . ?
C026 HA 0.9700 . ?
C026 C02G 1.500(10) . ?
C027 C029 1.43(2) . ?
C028 H1 0.9600 . ?
C028 HB 0.9600 . ?
C028 HC 0.9600 . ?
C029 C02A 1.50(2) . ?
C029 O9 1.386(18) . ?
C02A O7 1.351(18) . ?
C02B H2 0.9700 . ?
C02B HD 0.9700 . ?
C02B C02C 1.553(10) . ?
C02B C02J 1.461(12) . ?
C02C H3 0.9700 . ?
C02C HE 0.9700 . ?
C02D H4 0.9700 . ?
C02D HF 0.9700 . ?
C02D C02W 1.512(13) . ?
C02E H5 0.9700 . ?
C02E HG 0.9700 . ?
C02E C02G 1.490(13) . ?
C02E C02V 1.527(14) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C24 H24D 0.9600 . ?
C24 H24E 0.9600 . ?
C24 H24F 0.9600 . ?
C24 C9 1.542(11) . ?
C24 C11 1.531(16) . ?
C02G H6 0.9700 . ?
C02G HH 0.9700 . ?
C02I H02A 0.9700 . ?
C02I H02B 0.9700 . ?
C02I C02P 1.477(11) . ?
C02I O7 1.378(13) . ?
C02J H7 0.9700 . ?
C02J HI 0.9700 . ?
C02J C02K 1.557(11) . ?
C02K H8 0.9600 . ?
C02K HJ 0.9600 . ?
C02K HK 0.9600 . ?
C02L H02C 0.9700 . ?
C02L H02D 0.9700 . ?
C02L C14 1.502(14) . ?
C02L C1 1.462(16) . ?
C02M H02E 0.9700 . ?
C02M H02F 0.9700 . ?
C02M C02O 1.550(14) . ?
C02M C030 1.412(16) . ?
C02O H02G 0.9700 . ?
C02O H02H 0.9700 . ?
C02P H02I 0.9700 . ?
C02P H02J 0.9700 . ?
C02P C9 1.503(11) . ?
C02Q H9 0.9600 . ?
C02Q HL 0.9600 . ?
C02Q HM 0.9600 . ?
C02R H10 0.9600 . ?
C02R HN 0.9600 . ?
C02R HO 0.9600 . ?
C02R C10 1.512(11) . ?
C02S H02K 0.9700 . ?
C02S H02L 0.9700 . ?
C02S O9A 1.61(2) . ?
C02S C19 1.62(3) . ?
C02V H11 0.9600 . ?
C02V HP 0.9600 . ?
C02V HQ 0.9600 . ?
C02W H12 0.9600 . ?
C02W HR 0.9600 . ?
C02W HS 0.9600 . ?
C02X H02M 0.9600 . ?
C02X H02N 0.9600 . ?
C02X H02O 0.9600 . ?
C02X C1 1.443(17) . ?
C02Y H02P 0.9700 . ?
C02Y H02Q 0.9700 . ?
C02Y C16 1.65(3) . ?
C02Y C22 1.568(17) . ?
C02Z H02R 0.9700 . ?
C02Z H02S 0.9700 . ?
C02Z C12 1.424(14) . ?
C02Z C20 1.476(12) . ?
C030 H03A 0.9700 . ?
C030 H03B 0.9700 . ?
C030 C23 1.537(17) . ?
C032 H03C 0.9700 . ?
C032 H03D 0.9700 . ?
C032 C15 1.368(17) . ?
C032 C40 1.471(19) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
O9 C16 1.47(2) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C40 C2 1.51(2) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C13 C20 1.457(15) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
Te1A C0 2.069(17) . ?
C0 C5 1.39(2) . ?
C0 C7 1.38(2) . ?
C3 TeA 2.167(17) . ?
C3 C4 1.36(2) . ?
C3 C6 1.40(2) . ?
C4 C5 1.52(2) . ?
C4 O7A 1.339(16) . ?
C5 O9A 1.376(19) . ?
O7A C17 1.23(3) . ?
C6 C7 1.41(2) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C11 1.529(14) . ?
C8 C17 1.542(18) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C18 1.43(3) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C97 1.500(19) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C21 1.59(3) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C97 H97A 0.9600 . ?
C97 H97B 0.9600 . ?
C97 H97C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P5 Au1 Cl 177.86(6) . . ?
P4 Au Cl1 176.02(5) . . ?
C00N Te3 C00Q 83.39(19) . . ?
C015 Te2 C00W 83.1(2) . . ?
C01M Te C022 77.2(5) . . ?
C027 Te1 C01P 89.1(5) . . ?
C00P P5 Au1 118.37(17) . . ?
C00U P5 Au1 113.97(17) . . ?
C00U P5 C00P 93.2(2) . . ?
C00V P5 Au1 115.32(18) . . ?
C00V P5 C00P 108.3(2) . . ?
C00V P5 C00U 104.9(2) . . ?
C00Z P4 Au 115.85(18) . . ?
C010 P4 Au 118.47(19) . . ?
C010 P4 C00Z 106.0(3) . . ?
C010 P4 C016 108.1(3) . . ?
C016 P4 Au 112.02(18) . . ?
C016 P4 C00Z 93.4(3) . . ?
C00M O00B C01I 117.7(4) . . ?
C012 O00C C01C 115.1(4) . . ?
C00L O00D C020 111.5(4) . . ?
C013 O00E C026 115.0(5) . . ?
C00O O00F C02C 118.4(5) . . ?
C011 O00G C01V 113.6(5) . . ?
C12 O00H C01O 120.9(7) . . ?
C01X O00I C15 112.2(6) . . ?
C02O O00J C01B 122.4(7) . . ?
C00N C00K C00R 119.8(5) . . ?
C00N C00K C00T 120.8(4) . . ?
C00R C00K C00T 119.2(5) . . ?
O00D C00L C00M 119.7(4) . . ?
O00D C00L C00N 120.3(4) . . ?
C00N C00L C00M 120.1(4) . . ?
O00B C00M C00L 121.2(4) . . ?
O00B C00M C00U 119.1(4) . . ?
C00U C00M C00L 119.5(4) . . ?
C00K C00N Te3 108.7(3) . . ?
C00K C00N C00L 119.5(4) . . ?
C00L C00N Te3 131.8(4) . . ?
O00F C00O C00P 126.6(5) . . ?
O00F C00O C013 112.8(5) . . ?
C00P C00O C013 120.6(5) . . ?
C00O C00P P5 138.5(4) . . ?
C00O C00P C00S 115.5(5) . . ?
C00S C00P P5 106.0(4) . . ?
C00T C00Q Te3 108.3(4) . . ?
C012 C00Q Te3 133.5(4) . . ?
C012 C00Q C00T 118.1(5) . . ?
C00K C00R C00S 121.4(5) . . ?
C00U C00R C00K 122.1(5) . . ?
C00U C00R C00S 116.6(4) . . ?
C00P C00S C00R 116.4(4) . . ?
C00Y C00S C00P 124.3(5) . . ?
C00Y C00S C00R 119.3(4) . . ?
C00Q C00T C00K 118.7(5) . . ?
C00X C00T C00K 119.7(4) . . ?
C00X C00T C00Q 121.6(5) . . ?
C00M C00U P5 133.4(4) . . ?
C00M C00U C00R 118.8(4) . . ?
C00R C00U P5 107.8(4) . . ?
C019 C00V P5 119.3(4) . . ?
C01H C00V P5 120.7(4) . . ?
C01H C00V C019 120.0(5) . . ?
C00X C00W Te2 109.4(4) . . ?
C00X C00W C011 118.1(5) . . ?
C011 C00W Te2 132.4(4) . . ?
C00T C00X C00W 121.0(5) . . ?
C00T C00X C00Y 120.5(5) . . ?
C00W C00X C00Y 118.3(5) . . ?
C00S C00Y C00X 120.0(5) . . ?
C00S C00Y C015 119.3(5) . . ?
C015 C00Y C00X 120.7(5) . . ?
C014 C00Z P4 106.7(4) . . ?
C014 C00Z C01B 117.4(5) . . ?
C01B C00Z P4 135.9(5) . . ?
C01F C010 P4 119.8(4) . . ?
C01F C010 C01K 120.0(5) . . ?
C01K C010 P4 120.2(5) . . ?
O00G C011 C00W 118.8(5) . . ?
O00G C011 C012 120.4(5) . . ?
C00W C011 C012 120.8(5) . . ?
O00C C012 C00Q 122.2(5) . . ?
O00C C012 C011 117.6(5) . . ?
C00Q C012 C011 120.2(5) . . ?
O00E C013 C00O 119.3(5) . . ?
O00E C013 C015 119.4(5) . . ?
C015 C013 C00O 121.3(5) . . ?
C00Z C014 C018 116.7(5) . . ?
C00Z C014 C01G 123.0(6) . . ?
C01G C014 C018 120.2(6) . . ?
C00Y C015 Te2 108.5(4) . . ?
C013 C015 Te2 132.5(4) . . ?
C013 C015 C00Y 119.0(5) . . ?
C018 C016 P4 106.8(4) . . ?
C01O C016 P4 135.3(5) . . ?
C01O C016 C018 117.9(6) . . ?
C14 O017 C025 117.9(7) . . ?
C016 C018 C014 116.2(5) . . ?
C01A C018 C014 120.1(5) . . ?
C01A C018 C016 123.6(6) . . ?
C00V C019 H019 120.2 . . ?
C01L C019 C00V 119.6(5) . . ?
C01L C019 H019 120.2 . . ?
C018 C01A C01P 118.1(6) . . ?
C018 C01A C01T 113.5(8) . . ?
C01P C01A C01T 128.2(8) . . ?
C7 C01A C018 127.1(9) . . ?
C7 C01A C01P 114.5(9) . . ?
O00J C01B C00Z 125.5(6) . . ?
O00J C01B C01X 114.3(6) . . ?
C00Z C01B C01X 120.2(6) . . ?
O00C C01C H01A 109.8 . . ?
O00C C01C H01B 109.8 . . ?
O00C C01C C01D 109.2(5) . . ?
H01A C01C H01B 108.3 . . ?
C01D C01C H01A 109.8 . . ?
C01D C01C H01B 109.8 . . ?
C01C C01D H01C 108.5 . . ?
C01C C01D H01D 108.5 . . ?
H01C C01D H01D 107.5 . . ?
C01Q C01D C01C 114.9(6) . . ?
C01Q C01D H01C 108.5 . . ?
C01Q C01D H01D 108.5 . . ?
C01H C01E H01E 120.2 . . ?
C01J C01E H01E 120.2 . . ?
C01J C01E C01H 119.6(6) . . ?
C010 C01F H01F 120.3 . . ?
C010 C01F C01R 119.4(6) . . ?
C01R C01F H01F 120.3 . . ?
C014 C01G C6 114.5(9) . . ?
C01M C01G C014 119.0(6) . . ?
C01M C01G C6 126.3(9) . . ?
C01N C01G C014 125.5(10) . . ?
C01N C01G C01M 115.4(10) . . ?
C00V C01H C01E 120.6(5) . . ?
C00V C01H H01H 119.7 . . ?
C01E C01H H01H 119.7 . . ?
O00B C01I H01G 109.7 . . ?
O00B C01I H01I 109.7 . . ?
O00B C01I C024 110.0(5) . . ?
H01G C01I H01I 108.2 . . ?
C024 C01I H01G 109.7 . . ?
C024 C01I H01I 109.7 . . ?
C01E C01J H01J 120.1 . . ?
C01L C01J C01E 119.8(6) . . ?
C01L C01J H01J 120.1 . . ?
C010 C01K H01K 120.2 . . ?
C01U C01K C010 119.6(6) . . ?
C01U C01K H01K 120.2 . . ?
C019 C01L H01L 119.8 . . ?
C01J C01L C019 120.5(5) . . ?
C01J C01L H01L 119.8 . . ?
C01G C01M Te 117.0(5) . . ?
C01G C01M TeA 102.1(5) . . ?
C01X C01M Te 122.9(5) . . ?
C01X C01M C01G 120.1(6) . . ?
C01X C01M TeA 137.6(5) . . ?
C01G C01N C01T 117.2(16) . . ?
C01G C01N C022 120.6(14) . . ?
C01T C01N C022 122.1(15) . . ?
O00H C01O C016 121.2(6) . . ?
O00H C01O C025 118.4(6) . . ?
C016 C01O C025 120.2(6) . . ?
C01A C01P Te1 99.1(5) . . ?
C01A C01P Te1A 113.6(6) . . ?
C025 C01P Te1 141.1(6) . . ?
C025 C01P C01A 119.6(6) . . ?
C025 C01P Te1A 126.7(6) . . ?
C01D C01Q H01M 109.4 . . ?
C01D C01Q H01N 109.4 . . ?
C01D C01Q C028 111.3(6) . . ?
H01M C01Q H01N 108.0 . . ?
C028 C01Q H01M 109.4 . . ?
C028 C01Q H01N 109.4 . . ?
C01F C01R H01R 119.7 . . ?
C01S C01R C01F 120.5(6) . . ?
C01S C01R H01R 119.7 . . ?
C01R C01S H01S 120.1 . . ?
C01U C01S C01R 119.9(6) . . ?
C01U C01S H01S 120.1 . . ?
C01N C01T C01A 123.4(14) . . ?
C01N C01T C027 121.3(15) . . ?
C027 C01T C01A 115.0(13) . . ?
C01K C01U H01U 119.7 . . ?
C01S C01U C01K 120.6(6) . . ?
C01S C01U H01U 119.7 . . ?
O00G C01V H01O 110.3 . . ?
O00G C01V H01P 110.3 . . ?
O00G C01V C021 107.3(5) . . ?
H01O C01V H01P 108.5 . . ?
C021 C01V H01O 110.3 . . ?
C021 C01V H01P 110.3 . . ?
H01Q C01W H01T 107.9 . . ?
C020 C01W H01Q 109.1 . . ?
C020 C01W H01T 109.1 . . ?
C020 C01W C02D 112.3(7) . . ?
C02D C01W H01Q 109.1 . . ?
C02D C01W H01T 109.1 . . ?
O00I C01X C01B 119.3(7) . . ?
O00I C01X C01M 120.4(6) . . ?
C01M C01X C01B 120.3(6) . . ?
O00D C020 C01W 109.4(5) . . ?
O00D C020 H02T 109.8 . . ?
O00D C020 H02U 109.8 . . ?
C01W C020 H02T 109.8 . . ?
C01W C020 H02U 109.8 . . ?
H02T C020 H02U 108.2 . . ?
C01V C021 H02V 109.1 . . ?
C01V C021 H02W 109.1 . . ?
H02V C021 H02W 107.8 . . ?
C10 C021 C01V 112.7(6) . . ?
C10 C021 H02V 109.1 . . ?
C10 C021 H02W 109.1 . . ?
C01N C022 Te 109.7(10) . . ?
C02A C022 Te 131.1(12) . . ?
C02A C022 C01N 119.1(15) . . ?
H02X C023 H02Y 107.1 . . ?
C024 C023 H02X 107.8 . . ?
C024 C023 H02Y 107.8 . . ?
C02Q C023 H02X 107.8 . . ?
C02Q C023 H02Y 107.8 . . ?
C02Q C023 C024 118.0(8) . . ?
C01I C024 C023 118.8(7) . . ?
C01I C024 H02Z 107.6 . . ?
C01I C024 H 107.6 . . ?
C023 C024 H02Z 107.6 . . ?
C023 C024 H 107.6 . . ?
H02Z C024 H 107.0 . . ?
O017 C025 C01O 117.6(8) . . ?
O017 C025 C01P 121.5(7) . . ?
C01P C025 C01O 120.7(7) . . ?
O00E C026 H02 109.9 . . ?
O00E C026 HA 109.9 . . ?
O00E C026 C02G 108.8(6) . . ?
H02 C026 HA 108.3 . . ?
C02G C026 H02 109.9 . . ?
C02G C026 HA 109.9 . . ?
C01T C027 Te1 108.6(10) . . ?
C029 C027 Te1 133.5(12) . . ?
C029 C027 C01T 117.9(15) . . ?
C01Q C028 H1 109.5 . . ?
C01Q C028 HB 109.5 . . ?
C01Q C028 HC 109.5 . . ?
H1 C028 HB 109.5 . . ?
H1 C028 HC 109.5 . . ?
HB C028 HC 109.5 . . ?
C027 C029 C02A 118.3(12) . . ?
O9 C029 C027 114.8(17) . . ?
O9 C029 C02A 126.5(14) . . ?
C022 C02A C029 121.2(14) . . ?
C022 C02A O7 129.0(18) . . ?
O7 C02A C029 109.7(14) . . ?
H2 C02B HD 107.7 . . ?
C02C C02B H2 108.9 . . ?
C02C C02B HD 108.9 . . ?
C02J C02B H2 108.9 . . ?
C02J C02B HD 108.9 . . ?
C02J C02B C02C 113.3(8) . . ?
O00F C02C C02B 106.9(6) . . ?
O00F C02C H3 110.3 . . ?
O00F C02C HE 110.3 . . ?
C02B C02C H3 110.3 . . ?
C02B C02C HE 110.3 . . ?
H3 C02C HE 108.6 . . ?
C01W C02D H4 109.2 . . ?
C01W C02D HF 109.2 . . ?
C01W C02D C02W 112.3(9) . . ?
H4 C02D HF 107.9 . . ?
C02W C02D H4 109.2 . . ?
C02W C02D HF 109.2 . . ?
H5 C02E HG 108.4 . . ?
C02G C02E H5 110.0 . . ?
C02G C02E HG 110.0 . . ?
C02G C02E C02V 108.3(9) . . ?
C02V C02E H5 110.0 . . ?
C02V C02E HG 110.0 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
H24D C24 H24E 109.5 . . ?
H24D C24 H24F 109.5 . . ?
H24E C24 H24F 109.5 . . ?
C9 C24 H24A 109.5 . . ?
C9 C24 H24B 109.5 . . ?
C9 C24 H24C 109.5 . . ?
C11 C24 H24D 109.5 . . ?
C11 C24 H24E 109.5 . . ?
C11 C24 H24F 109.5 . . ?
C026 C02G H6 108.9 . . ?
C026 C02G HH 108.9 . . ?
C02E C02G C026 113.4(8) . . ?
C02E C02G H6 108.9 . . ?
C02E C02G HH 108.9 . . ?
H6 C02G HH 107.7 . . ?
H02A C02I H02B 107.7 . . ?
C02P C02I H02A 108.9 . . ?
C02P C02I H02B 108.9 . . ?
O7 C02I H02A 108.9 . . ?
O7 C02I H02B 108.9 . . ?
O7 C02I C02P 113.2(9) . . ?
C02B C02J H7 109.6 . . ?
C02B C02J HI 109.6 . . ?
C02B C02J C02K 110.5(8) . . ?
H7 C02J HI 108.1 . . ?
C02K C02J H7 109.6 . . ?
C02K C02J HI 109.6 . . ?
C02J C02K H8 109.5 . . ?
C02J C02K HJ 109.5 . . ?
C02J C02K HK 109.5 . . ?
H8 C02K HJ 109.5 . . ?
H8 C02K HK 109.5 . . ?
HJ C02K HK 109.5 . . ?
H02C C02L H02D 108.1 . . ?
C14 C02L H02C 109.6 . . ?
C14 C02L H02D 109.6 . . ?
C1 C02L H02C 109.6 . . ?
C1 C02L H02D 109.6 . . ?
C1 C02L C14 110.5(11) . . ?
H02E C02M H02F 108.0 . . ?
C02O C02M H02E 109.4 . . ?
C02O C02M H02F 109.4 . . ?
C030 C02M H02E 109.4 . . ?
C030 C02M H02F 109.4 . . ?
C030 C02M C02O 111.1(10) . . ?
O00J C02O C02M 113.3(9) . . ?
O00J C02O H02G 108.9 . . ?
O00J C02O H02H 108.9 . . ?
C02M C02O H02G 108.9 . . ?
C02M C02O H02H 108.9 . . ?
H02G C02O H02H 107.7 . . ?
C02I C02P H02I 107.6 . . ?
C02I C02P H02J 107.6 . . ?
C02I C02P C9 118.7(10) . . ?
H02I C02P H02J 107.1 . . ?
C9 C02P H02I 107.6 . . ?
C9 C02P H02J 107.6 . . ?
C023 C02Q H9 109.5 . . ?
C023 C02Q HL 109.5 . . ?
C023 C02Q HM 109.5 . . ?
H9 C02Q HL 109.5 . . ?
H9 C02Q HM 109.5 . . ?
HL C02Q HM 109.5 . . ?
H10 C02R HN 109.5 . . ?
H10 C02R HO 109.5 . . ?
HN C02R HO 109.5 . . ?
C10 C02R H10 109.5 . . ?
C10 C02R HN 109.5 . . ?
C10 C02R HO 109.5 . . ?
H02K C02S H02L 110.6 . . ?
O9A C02S H02K 113.2 . . ?
O9A C02S H02L 113.2 . . ?
O9A C02S C19 92.5(15) . . ?
C19 C02S H02K 113.2 . . ?
C19 C02S H02L 113.2 . . ?
C02E C02V H11 109.5 . . ?
C02E C02V HP 109.5 . . ?
C02E C02V HQ 109.5 . . ?
H11 C02V HP 109.5 . . ?
H11 C02V HQ 109.5 . . ?
HP C02V HQ 109.5 . . ?
C02D C02W H12 109.5 . . ?
C02D C02W HR 109.5 . . ?
C02D C02W HS 109.5 . . ?
H12 C02W HR 109.5 . . ?
H12 C02W HS 109.5 . . ?
HR C02W HS 109.5 . . ?
H02M C02X H02N 109.5 . . ?
H02M C02X H02O 109.5 . . ?
H02N C02X H02O 109.5 . . ?
C1 C02X H02M 109.5 . . ?
C1 C02X H02N 109.5 . . ?
C1 C02X H02O 109.5 . . ?
H02P C02Y H02Q 107.0 . . ?
C16 C02Y H02P 107.5 . . ?
C16 C02Y H02Q 107.5 . . ?
C22 C02Y H02P 107.5 . . ?
C22 C02Y H02Q 107.5 . . ?
C22 C02Y C16 119.1(18) . . ?
H02R C02Z H02S 107.1 . . ?
C12 C02Z H02R 107.8 . . ?
C12 C02Z H02S 107.8 . . ?
C12 C02Z C20 118.2(15) . . ?
C20 C02Z H02R 107.8 . . ?
C20 C02Z H02S 107.8 . . ?
C02M C030 H03A 109.2 . . ?
C02M C030 H03B 109.2 . . ?
C02M C030 C23 112.2(12) . . ?
H03A C030 H03B 107.9 . . ?
C23 C030 H03A 109.2 . . ?
C23 C030 H03B 109.2 . . ?
H03C C032 H03D 107.0 . . ?
C15 C032 H03C 107.6 . . ?
C15 C032 H03D 107.6 . . ?
C15 C032 C40 118.9(14) . . ?
C40 C032 H03C 107.6 . . ?
C40 C032 H03D 107.6 . . ?
C021 C10 H10A 109.0 . . ?
C021 C10 H10B 109.0 . . ?
C02R C10 C021 112.8(7) . . ?
C02R C10 H10A 109.0 . . ?
C02R C10 H10B 109.0 . . ?
H10A C10 H10B 107.8 . . ?
O017 C14 C02L 110.4(10) . . ?
O017 C14 H14A 109.6 . . ?
O017 C14 H14B 109.6 . . ?
C02L C14 H14A 109.6 . . ?
C02L C14 H14B 109.6 . . ?
H14A C14 H14B 108.1 . . ?
C029 O9 C16 126.4(13) . . ?
O00I C15 H15A 109.1 . . ?
O00I C15 H15B 109.1 . . ?
C032 C15 O00I 112.6(11) . . ?
C032 C15 H15A 109.1 . . ?
C032 C15 H15B 109.1 . . ?
H15A C15 H15B 107.8 . . ?
C030 C23 H23A 109.5 . . ?
C030 C23 H23B 109.5 . . ?
C030 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C032 C40 H40A 108.8 . . ?
C032 C40 H40B 108.8 . . ?
C032 C40 C2 114.0(16) . . ?
H40A C40 H40B 107.6 . . ?
C2 C40 H40A 108.8 . . ?
C2 C40 H40B 108.8 . . ?
O00H C12 C02Z 122.5(12) . . ?
O00H C12 H12A 106.7 . . ?
O00H C12 H12B 106.7 . . ?
C02Z C12 H12A 106.7 . . ?
C02Z C12 H12B 106.7 . . ?
H12A C12 H12B 106.6 . . ?
C02A O7 C02I 114.4(10) . . ?
C24 C9 H9A 109.4 . . ?
C24 C9 H9B 109.4 . . ?
C02P C9 C24 111.2(9) . . ?
C02P C9 H9A 109.4 . . ?
C02P C9 H9B 109.4 . . ?
H9A C9 H9B 108.0 . . ?
C02L C1 H1A 109.1 . . ?
C02L C1 H1B 109.1 . . ?
C02X C1 C02L 112.4(12) . . ?
C02X C1 H1A 109.1 . . ?
C02X C1 H1B 109.1 . . ?
H1A C1 H1B 107.9 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C20 C13 H13A 109.5 . . ?
C20 C13 H13B 109.5 . . ?
C20 C13 H13C 109.5 . . ?
C40 C2 H2A 109.5 . . ?
C40 C2 H2B 109.5 . . ?
C40 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C0 Te1A C01P 78.6(5) . . ?
C5 C0 Te1A 129.8(13) . . ?
C7 C0 Te1A 111.1(11) . . ?
C7 C0 C5 119.0(16) . . ?
C4 C3 TeA 132.6(12) . . ?
C4 C3 C6 119.9(15) . . ?
C6 C3 TeA 107.4(10) . . ?
C3 TeA C01M 87.7(4) . . ?
C3 C4 C5 118.5(12) . . ?
O7A C4 C3 133.7(18) . . ?
O7A C4 C5 107.2(14) . . ?
C0 C5 C4 119.6(14) . . ?
O9A C5 C0 117.9(17) . . ?
O9A C5 C4 122.1(14) . . ?
C17 O7A C4 118.5(17) . . ?
C5 O9A C02S 103.6(13) . . ?
C3 C6 C01G 116.6(13) . . ?
C3 C6 C7 121.5(15) . . ?
C7 C6 C01G 121.9(15) . . ?
C01A C7 C0 122.1(14) . . ?
C01A C7 C6 116.2(14) . . ?
C0 C7 C6 121.5(15) . . ?
H8A C8 H8B 108.3 . . ?
C11 C8 H8A 110.0 . . ?
C11 C8 H8B 110.0 . . ?
C11 C8 C17 108.6(17) . . ?
C17 C8 H8A 110.0 . . ?
C17 C8 H8B 110.0 . . ?
C24 C11 H11A 110.6 . . ?
C24 C11 H11B 110.6 . . ?
C8 C11 C24 105.7(14) . . ?
C8 C11 H11A 110.6 . . ?
C8 C11 H11B 110.6 . . ?
H11A C11 H11B 108.7 . . ?
O7A C17 C8 106(2) . . ?
O7A C17 H17A 110.6 . . ?
O7A C17 H17B 110.6 . . ?
C8 C17 H17A 110.6 . . ?
C8 C17 H17B 110.6 . . ?
H17A C17 H17B 108.7 . . ?
C02Y C16 H16A 113.0 . . ?
C02Y C16 H16B 113.0 . . ?
O9 C16 C02Y 93.5(14) . . ?
O9 C16 H16A 113.0 . . ?
O9 C16 H16B 113.0 . . ?
H16A C16 H16B 110.4 . . ?
C02S C19 H19A 112.0 . . ?
C02S C19 H19B 112.0 . . ?
H19A C19 H19B 109.6 . . ?
C18 C19 C02S 99(2) . . ?
C18 C19 H19A 112.0 . . ?
C18 C19 H19B 112.0 . . ?
C02Y C22 H22A 109.5 . . ?
C02Y C22 H22B 109.5 . . ?
H22A C22 H22B 108.1 . . ?
C97 C22 C02Y 111(2) . . ?
C97 C22 H22A 109.5 . . ?
C97 C22 H22B 109.5 . . ?
C19 C18 H18A 106.2 . . ?
C19 C18 H18B 106.2 . . ?
C19 C18 C21 124(2) . . ?
H18A C18 H18B 106.4 . . ?
C21 C18 H18A 106.2 . . ?
C21 C18 H18B 106.2 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C02Z C20 H20A 107.3 . . ?
C02Z C20 H20B 107.3 . . ?
C13 C20 C02Z 120.2(16) . . ?
C13 C20 H20A 107.3 . . ?
C13 C20 H20B 107.3 . . ?
H20A C20 H20B 106.9 . . ?
C22 C97 H97A 109.5 . . ?
C22 C97 H97B 109.5 . . ?
C22 C97 H97C 109.5 . . ?
H97A C97 H97B 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Au1 P5 C00P C00O -65.0(6) . . . . ?
Au1 P5 C00P C00S 116.9(3) . . . . ?
Au1 P5 C00U C00M 59.3(5) . . . . ?
Au1 P5 C00U C00R -121.1(3) . . . . ?
Au1 P5 C00V C019 7.6(5) . . . . ?
Au1 P5 C00V C01H -169.6(4) . . . . ?
Au P4 C00Z C014 -113.0(3) . . . . ?
Au P4 C00Z C01B 68.6(6) . . . . ?
Au P4 C010 C01F -162.6(4) . . . . ?
Au P4 C010 C01K 18.3(6) . . . . ?
Au P4 C016 C018 116.0(4) . . . . ?
Au P4 C016 C01O -63.9(6) . . . . ?
Te3 C00Q C00T C00K 2.5(6) . . . . ?
Te3 C00Q C00T C00X -176.1(4) . . . . ?
Te3 C00Q C012 O00C -5.9(8) . . . . ?
Te3 C00Q C012 C011 175.5(4) . . . . ?
Te2 C00W C00X C00T 174.7(4) . . . . ?
Te2 C00W C00X C00Y -0.6(7) . . . . ?
Te2 C00W C011 O00G 7.7(9) . . . . ?
Te2 C00W C011 C012 -174.3(4) . . . . ?
Te C01M C01X O00I 1.9(8) . . . . ?
Te C01M C01X C01B 179.5(4) . . . . ?
Te C022 C02A C029 172.2(11) . . . . ?
Te C022 C02A O7 -5(3) . . . . ?
Te1 C01P C025 O017 -1.6(12) . . . . ?
Te1 C01P C025 C01O 173.1(6) . . . . ?
Te1 C027 C029 C02A -176.6(11) . . . . ?
Te1 C027 C029 O9 -3(2) . . . . ?
P5 C00P C00S C00R 2.7(6) . . . . ?
P5 C00P C00S C00Y 179.4(4) . . . . ?
P5 C00V C019 C01L -178.4(4) . . . . ?
P5 C00V C01H C01E 177.6(5) . . . . ?
P4 C00Z C014 C018 -2.6(6) . . . . ?
P4 C00Z C014 C01G -177.2(4) . . . . ?
P4 C00Z C01B O00J -1.3(10) . . . . ?
P4 C00Z C01B C01X 174.5(5) . . . . ?
P4 C010 C01F C01R -179.6(5) . . . . ?
P4 C010 C01K C01U 179.1(5) . . . . ?
P4 C016 C018 C014 2.9(6) . . . . ?
P4 C016 C018 C01A 179.4(5) . . . . ?
P4 C016 C01O O00H -3.8(9) . . . . ?
P4 C016 C01O C025 -178.6(5) . . . . ?
O00B C00M C00U P5 -0.3(8) . . . . ?
O00B C00M C00U C00R -179.8(4) . . . . ?
O00B C01I C024 C023 48.2(9) . . . . ?
O00C C01C C01D C01Q -64.3(7) . . . . ?
O00D C00L C00M O00B 1.4(7) . . . . ?
O00D C00L C00M C00U -174.6(4) . . . . ?
O00D C00L C00N Te3 0.9(8) . . . . ?
O00D C00L C00N C00K 177.5(4) . . . . ?
O00E C013 C015 Te2 -2.1(8) . . . . ?
O00E C013 C015 C00Y 178.3(5) . . . . ?
O00E C026 C02G C02E 63.6(10) . . . . ?
O00F C00O C00P P5 3.8(10) . . . . ?
O00F C00O C00P C00S -178.3(5) . . . . ?
O00F C00O C013 O00E 0.0(7) . . . . ?
O00F C00O C013 C015 177.5(5) . . . . ?
O00G C011 C012 O00C -1.5(8) . . . . ?
O00G C011 C012 C00Q 177.1(5) . . . . ?
O00G C01V C021 C10 -67.3(8) . . . . ?
O00H C01O C025 O017 -1.1(9) . . . . ?
O00H C01O C025 C01P -176.1(6) . . . . ?
O00J C01B C01X O00I -2.5(8) . . . . ?
O00J C01B C01X C01M 179.9(6) . . . . ?
C00K C00R C00S C00P 177.9(5) . . . . ?
C00K C00R C00S C00Y 1.0(8) . . . . ?
C00K C00R C00U P5 180.0(4) . . . . ?
C00K C00R C00U C00M -0.4(8) . . . . ?
C00K C00T C00X C00W -177.8(5) . . . . ?
C00K C00T C00X C00Y -2.6(8) . . . . ?
C00L O00D C020 C01W -179.6(5) . . . . ?
C00L C00M C00U P5 175.8(4) . . . . ?
C00L C00M C00U C00R -3.7(7) . . . . ?
C00M O00B C01I C024 131.7(6) . . . . ?
C00M C00L C00N Te3 -178.8(4) . . . . ?
C00M C00L C00N C00K -2.2(8) . . . . ?
C00N C00K C00R C00S -175.9(5) . . . . ?
C00N C00K C00R C00U 3.3(8) . . . . ?
C00N C00K C00T C00Q -2.0(8) . . . . ?
C00N C00K C00T C00X 176.6(5) . . . . ?
C00N C00L C00M O00B -178.9(4) . . . . ?
C00N C00L C00M C00U 5.1(7) . . . . ?
C00O O00F C02C C02B 167.6(6) . . . . ?
C00O C00P C00S C00R -175.9(5) . . . . ?
C00O C00P C00S C00Y 0.8(8) . . . . ?
C00O C013 C015 Te2 -179.6(4) . . . . ?
C00O C013 C015 C00Y 0.9(8) . . . . ?
C00P P5 C00U C00M -177.6(5) . . . . ?
C00P P5 C00U C00R 1.9(4) . . . . ?
C00P P5 C00V C019 -127.7(4) . . . . ?
C00P P5 C00V C01H 55.1(5) . . . . ?
C00P C00O C013 O00E -179.7(5) . . . . ?
C00P C00O C013 C015 -2.3(8) . . . . ?
C00P C00S C00Y C00X -178.7(5) . . . . ?
C00P C00S C00Y C015 -2.2(8) . . . . ?
C00Q C00T C00X C00W 0.9(9) . . . . ?
C00Q C00T C00X C00Y 176.1(5) . . . . ?
C00R C00K C00N Te3 175.4(4) . . . . ?
C00R C00K C00N C00L -1.9(8) . . . . ?
C00R C00K C00T C00Q -177.2(5) . . . . ?
C00R C00K C00T C00X 1.5(8) . . . . ?
C00R C00S C00Y C00X -2.1(8) . . . . ?
C00R C00S C00Y C015 174.4(5) . . . . ?
C00S C00R C00U P5 -0.8(6) . . . . ?
C00S C00R C00U C00M 178.9(5) . . . . ?
C00S C00Y C015 Te2 -178.4(4) . . . . ?
C00S C00Y C015 C013 1.3(8) . . . . ?
C00T C00K C00N Te3 0.3(6) . . . . ?
C00T C00K C00N C00L -177.1(5) . . . . ?
C00T C00K C00R C00S -0.7(8) . . . . ?
C00T C00K C00R C00U 178.5(5) . . . . ?
C00T C00Q C012 O00C 176.6(5) . . . . ?
C00T C00Q C012 C011 -1.9(8) . . . . ?
C00T C00X C00Y C00S 2.9(8) . . . . ?
C00T C00X C00Y C015 -173.5(5) . . . . ?
C00U P5 C00P C00O 175.5(6) . . . . ?
C00U P5 C00P C00S -2.6(4) . . . . ?
C00U P5 C00V C019 133.8(4) . . . . ?
C00U P5 C00V C01H -43.4(5) . . . . ?
C00U C00R C00S C00P -1.4(7) . . . . ?
C00U C00R C00S C00Y -178.2(5) . . . . ?
C00V P5 C00P C00O 68.7(6) . . . . ?
C00V P5 C00P C00S -109.4(4) . . . . ?
C00V P5 C00U C00M -67.7(6) . . . . ?
C00V P5 C00U C00R 111.8(4) . . . . ?
C00V C019 C01L C01J 1.3(9) . . . . ?
C00W C00X C00Y C00S 178.2(5) . . . . ?
C00W C00X C00Y C015 1.8(8) . . . . ?
C00W C011 C012 O00C -179.5(5) . . . . ?
C00W C011 C012 C00Q -0.9(8) . . . . ?
C00X C00W C011 O00G -174.4(5) . . . . ?
C00X C00W C011 C012 3.6(9) . . . . ?
C00X C00Y C015 Te2 -1.9(6) . . . . ?
C00X C00Y C015 C013 177.8(5) . . . . ?
C00Z P4 C010 C01F -30.5(6) . . . . ?
C00Z P4 C010 C01K 150.4(5) . . . . ?
C00Z P4 C016 C018 -3.6(4) . . . . ?
C00Z P4 C016 C01O 176.5(6) . . . . ?
C00Z C014 C018 C016 -0.2(7) . . . . ?
C00Z C014 C018 C01A -176.9(5) . . . . ?
C00Z C014 C01G C01M 1.0(8) . . . . ?
C00Z C014 C01G C01N 177.0(12) . . . . ?
C00Z C014 C01G C6 175.5(9) . . . . ?
C00Z C01B C01X O00I -178.8(5) . . . . ?
C00Z C01B C01X C01M 3.6(9) . . . . ?
C010 P4 C00Z C014 113.5(4) . . . . ?
C010 P4 C00Z C01B -64.9(7) . . . . ?
C010 P4 C016 C018 -111.6(4) . . . . ?
C010 P4 C016 C01O 68.5(6) . . . . ?
C010 C01F C01R C01S 0.6(11) . . . . ?
C010 C01K C01U C01S 0.3(11) . . . . ?
C011 O00G C01V C021 167.3(6) . . . . ?
C011 C00W C00X C00T -3.6(9) . . . . ?
C011 C00W C00X C00Y -178.9(5) . . . . ?
C012 O00C C01C C01D 175.0(5) . . . . ?
C012 C00Q C00T C00K -179.4(5) . . . . ?
C012 C00Q C00T C00X 2.0(8) . . . . ?
C013 O00E C026 C02G 167.8(6) . . . . ?
C013 C00O C00P P5 -176.5(5) . . . . ?
C013 C00O C00P C00S 1.4(8) . . . . ?
C014 C00Z C01B O00J -179.6(6) . . . . ?
C014 C00Z C01B C01X -3.8(8) . . . . ?
C014 C018 C01A C01P 175.7(5) . . . . ?
C014 C018 C01A C01T 0.8(11) . . . . ?
C014 C018 C01A C7 1.8(14) . . . . ?
C014 C01G C01M Te 178.3(4) . . . . ?
C014 C01G C01M C01X -1.3(9) . . . . ?
C014 C01G C01M TeA 174.5(4) . . . . ?
C014 C01G C01N C01T -1(2) . . . . ?
C014 C01G C01N C022 -177.6(11) . . . . ?
C014 C01G C6 C3 -175.9(11) . . . . ?
C014 C01G C6 C7 0.5(19) . . . . ?
C016 P4 C00Z C014 3.5(4) . . . . ?
C016 P4 C00Z C01B -174.9(6) . . . . ?
C016 P4 C010 C01F 68.6(6) . . . . ?
C016 P4 C010 C01K -110.5(5) . . . . ?
C016 C018 C01A C01P -0.7(9) . . . . ?
C016 C018 C01A C01T -175.6(9) . . . . ?
C016 C018 C01A C7 -174.7(11) . . . . ?
C016 C01O C025 O017 173.8(6) . . . . ?
C016 C01O C025 C01P -1.1(10) . . . . ?
C018 C014 C01G C01M -173.4(5) . . . . ?
C018 C014 C01G C01N 2.5(14) . . . . ?
C018 C014 C01G C6 1.0(11) . . . . ?
C018 C016 C01O O00H 176.4(5) . . . . ?
C018 C016 C01O C025 1.5(9) . . . . ?
C018 C01A C01P Te1 -174.6(5) . . . . ?
C018 C01A C01P C025 1.2(9) . . . . ?
C018 C01A C01P Te1A -175.1(4) . . . . ?
C018 C01A C01T C01N 0.3(19) . . . . ?
C018 C01A C01T C027 174.6(11) . . . . ?
C018 C01A C7 C0 174.1(12) . . . . ?
C018 C01A C7 C6 0(2) . . . . ?
C019 C00V C01H C01E 0.4(9) . . . . ?
C01A C01P C025 O017 -175.0(6) . . . . ?
C01A C01P C025 C01O -0.3(10) . . . . ?
C01A C01T C027 Te1 0.2(16) . . . . ?
C01A C01T C027 C029 -177.5(13) . . . . ?
C01B O00J C02O C02M -153.5(8) . . . . ?
C01B C00Z C014 C018 176.2(5) . . . . ?
C01B C00Z C014 C01G 1.6(8) . . . . ?
C01C O00C C012 C00Q 69.4(7) . . . . ?
C01C O00C C012 C011 -112.0(6) . . . . ?
C01C C01D C01Q C028 -177.1(6) . . . . ?
C01E C01J C01L C019 -0.5(10) . . . . ?
C01F C010 C01K C01U 0.0(10) . . . . ?
C01F C01R C01S C01U -0.3(11) . . . . ?
C01G C014 C018 C016 174.6(5) . . . . ?
C01G C014 C018 C01A -2.1(8) . . . . ?
C01G C01M C01X O00I -178.6(5) . . . . ?
C01G C01M C01X C01B -1.0(9) . . . . ?
C01G C01N C01T C01A 0(2) . . . . ?
C01G C01N C01T C027 -174.0(16) . . . . ?
C01G C01N C022 Te 0(2) . . . . ?
C01G C01N C022 C02A 177.6(15) . . . . ?
C01G C6 C7 C01A -1(2) . . . . ?
C01G C6 C7 C0 -175.2(15) . . . . ?
C01H C00V C019 C01L -1.2(9) . . . . ?
C01H C01E C01J C01L -0.3(10) . . . . ?
C01I O00B C00M C00L 55.3(7) . . . . ?
C01I O00B C00M C00U -128.7(5) . . . . ?
C01J C01E C01H C00V 0.3(9) . . . . ?
C01K C010 C01F C01R -0.5(10) . . . . ?
C01M C01G C01N C01T 174.7(13) . . . . ?
C01M C01G C01N C022 -2(2) . . . . ?
C01M C01G C6 C3 -1.9(19) . . . . ?
C01M C01G C6 C7 174.4(12) . . . . ?
C01N C01G C01M Te 1.9(12) . . . . ?
C01N C01G C01M C01X -177.6(11) . . . . ?
C01N C01G C01M TeA -1.9(11) . . . . ?
C01N C01G C6 C3 10(7) . . . . ?
C01N C01G C6 C7 -173(9) . . . . ?
C01N C01T C027 Te1 174.7(14) . . . . ?
C01N C01T C027 C029 -3(2) . . . . ?
C01N C022 C02A C029 -4(2) . . . . ?
C01N C022 C02A O7 178.4(15) . . . . ?
C01O O00H C12 C02Z -178.0(13) . . . . ?
C01O C016 C018 C014 -177.2(5) . . . . ?
C01O C016 C018 C01A -0.7(9) . . . . ?
C01P C01A C01T C01N -174.0(13) . . . . ?
C01P C01A C01T C027 0.3(19) . . . . ?
C01P C01A C7 C0 0(2) . . . . ?
C01P C01A C7 C6 -174.4(12) . . . . ?
C01R C01S C01U C01K -0.1(11) . . . . ?
C01T C01A C01P Te1 -0.6(11) . . . . ?
C01T C01A C01P C025 175.2(10) . . . . ?
C01T C01A C01P Te1A -1.1(12) . . . . ?
C01T C01A C7 C0 178(7) . . . . ?
C01T C01A C7 C6 3(5) . . . . ?
C01T C01N C022 Te -175.6(15) . . . . ?
C01T C01N C022 C02A 2(2) . . . . ?
C01T C027 C029 C02A 0(2) . . . . ?
C01T C027 C029 O9 173.9(13) . . . . ?
C01V O00G C011 C00W -92.5(7) . . . . ?
C01V O00G C011 C012 89.5(7) . . . . ?
C01V C021 C10 C02R -176.3(8) . . . . ?
C01X O00I C15 C032 -163.3(12) . . . . ?
C020 O00D C00L C00M 78.6(6) . . . . ?
C020 O00D C00L C00N -101.1(6) . . . . ?
C020 C01W C02D C02W -177.1(8) . . . . ?
C022 C01N C01T C01A 176.2(15) . . . . ?
C022 C01N C01T C027 2(3) . . . . ?
C022 C02A O7 C02I 73(2) . . . . ?
C025 O017 C14 C02L 170.8(9) . . . . ?
C026 O00E C013 C00O -73.3(7) . . . . ?
C026 O00E C013 C015 109.2(6) . . . . ?
C027 C029 C02A C022 3(2) . . . . ?
C027 C029 C02A O7 -178.9(12) . . . . ?
C027 C029 O9 C16 79(2) . . . . ?
C029 C02A O7 C02I -104.7(14) . . . . ?
C029 O9 C16 C02Y 150.4(18) . . . . ?
C02A C029 O9 C16 -108(2) . . . . ?
C02C O00F C00O C00P 19.0(9) . . . . ?
C02C O00F C00O C013 -160.7(6) . . . . ?
C02C C02B C02J C02K 174.6(8) . . . . ?
C02D C01W C020 O00D -176.0(6) . . . . ?
C02I C02P C9 C24 175.4(10) . . . . ?
C02J C02B C02C O00F 64.6(10) . . . . ?
C02O O00J C01B C00Z -31.5(11) . . . . ?
C02O O00J C01B C01X 152.4(9) . . . . ?
C02O C02M C030 C23 -177.1(12) . . . . ?
C02P C02I O7 C02A -171.4(13) . . . . ?
C02Q C023 C024 C01I 178.2(8) . . . . ?
C02S C19 C18 C21 -116(3) . . . . ?
C02V C02E C02G C026 -175.7(9) . . . . ?
C030 C02M C02O O00J 65.6(15) . . . . ?
C14 O017 C025 C01O 98.5(10) . . . . ?
C14 O017 C025 C01P -86.6(11) . . . . ?
C14 C02L C1 C02X -168.1(14) . . . . ?
O9 C029 C02A C022 -169.3(14) . . . . ?
O9 C029 C02A O7 8.5(19) . . . . ?
C15 O00I C01X C01B 82.9(10) . . . . ?
C15 O00I C01X C01M -99.5(10) . . . . ?
C15 C032 C40 C2 -59(3) . . . . ?
C40 C032 C15 O00I 177.0(15) . . . . ?
C12 O00H C01O C016 94.8(12) . . . . ?
C12 O00H C01O C025 -90.3(12) . . . . ?
C12 C02Z C20 C13 110(2) . . . . ?
O7 C02I C02P C9 -54.1(15) . . . . ?
C9 C24 C11 C8 -4.6(14) . . . . ?
C1 C02L C14 O017 -71.8(15) . . . . ?
Te1A C01P C025 O017 0.8(10) . . . . ?
Te1A C01P C025 C01O 175.5(5) . . . . ?
Te1A C0 C5 C4 -174.9(11) . . . . ?
Te1A C0 C5 O9A -1(2) . . . . ?
Te1A C0 C7 C01A 1(2) . . . . ?
Te1A C0 C7 C6 174.5(13) . . . . ?
C0 C5 O9A C02S 138.2(15) . . . . ?
C3 C4 C5 C0 1(2) . . . . ?
C3 C4 C5 O9A -172.1(13) . . . . ?
C3 C4 O7A C17 -3(3) . . . . ?
C3 C6 C7 C01A 175.3(15) . . . . ?
C3 C6 C7 C0 1(3) . . . . ?
TeA C01M C01X O00I 7.6(10) . . . . ?
TeA C01M C01X C01B -174.8(5) . . . . ?
TeA C3 C4 C5 172.5(11) . . . . ?
TeA C3 C4 O7A 3(3) . . . . ?
TeA C3 C6 C01G 1.8(16) . . . . ?
TeA C3 C6 C7 -174.6(14) . . . . ?
C4 C3 C6 C01G 178.0(13) . . . . ?
C4 C3 C6 C7 2(2) . . . . ?
C4 C5 O9A C02S -48.5(17) . . . . ?
C4 O7A C17 C8 -174.9(17) . . . . ?
C5 C0 C7 C01A -176.4(15) . . . . ?
C5 C0 C7 C6 -2(2) . . . . ?
C5 C4 O7A C17 -174(2) . . . . ?
O7A C4 C5 C0 173.3(13) . . . . ?
O7A C4 C5 O9A 0.1(18) . . . . ?
O9A C02S C19 C18 -104.1(18) . . . . ?
C6 C01G C01M Te 4.5(11) . . . . ?
C6 C01G C01M C01X -175.0(10) . . . . ?
C6 C01G C01M TeA 0.7(11) . . . . ?
C6 C01G C01N C01T 6(7) . . . . ?
C6 C01G C01N C022 -170(9) . . . . ?
C6 C3 C4 C5 -3(2) . . . . ?
C6 C3 C4 O7A -172.3(16) . . . . ?
C7 C01A C01P Te1 0.1(11) . . . . ?
C7 C01A C01P C025 175.9(10) . . . . ?
C7 C01A C01P Te1A -0.4(11) . . . . ?
C7 C01A C01T C01N -177(7) . . . . ?
C7 C01A C01T C027 -2(5) . . . . ?
C7 C0 C5 C4 1(2) . . . . ?
C7 C0 C5 O9A 174.9(14) . . . . ?
C11 C24 C9 C02P -29.9(18) . . . . ?
C11 C8 C17 O7A 169(2) . . . . ?
C17 C8 C11 C24 180(2) . . . . ?
C16 C02Y C22 C97 -56(4) . . . . ?
C19 C02S O9A C5 -177.1(14) . . . . ?
C22 C02Y C16 O9 -139(2) . . . . ?
C20 C02Z C12 O00H 55(2) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.751
_oxdiff_exptl_absorpt_empirical_full_min 0.542
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_5-PdCl2
_database_code_depnum_ccdc_archive 'CCDC 2331348'
loop_
_audit_author_name
_audit_author_address
'fenglj fenglj'
;Lanzhou university
China
;
_audit_update_record             
;
2024-05-15 deposited with the CCDC.	2024-11-21 downloaded from the CCDC.
;
_audit_creation_date             2023-08-15
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelxl_version_number           2013-2
_chemical_name_common            5-PdCl2
_chemical_name_systematic        5-PdCl2
_chemical_formula_moiety         '2(C96 H118 Cl2 O12 P2 Pd Se4), C2 H3 N'
_chemical_formula_sum            'C194 H239 Cl4 N O24 P4 Pd2 Se8'
_chemical_formula_weight         4079.01
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.1215 3.9337 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.7943 1.1372 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   17.3656(2)
_cell_length_b                   22.3745(2)
_cell_length_c                   24.2121(2)
_cell_angle_alpha                89.6800(10)
_cell_angle_beta                 78.8790(10)
_cell_angle_gamma                86.7940(10)
_cell_volume                     9216.30(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    92717
_cell_measurement_temperature    150.1(3)
_cell_measurement_theta_max      77.2180
_cell_measurement_theta_min      1.8680
_shelx_estimated_absorpt_T_max   0.911
_shelx_estimated_absorpt_T_min   0.535
_exptl_absorpt_coefficient_mu    4.773
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.33196
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.113a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear dark brown'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.470
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             4188
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0724
_diffrn_reflns_av_unetI/netI     0.0497
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.946
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            132044
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.946
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.629
_diffrn_reflns_theta_min         1.860
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.1(3)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     96.00 175.00   0.50    0.05    --  107.75  19.00  60.00  158
  2  ω     81.00 169.00   0.50    0.05    --  107.75  88.00 -69.00  176
  3  ω     93.00 160.00   0.50    0.05    --  107.75  57.00-120.00  134
  4  ω    131.00 156.00   0.50    0.05    --  107.75  37.00 -90.00   50
  5  ω    -68.00 -27.00   0.50    0.05    -- -100.00  57.00-150.00   82
  6  ω    -39.00  22.00   0.50    0.05    --  -47.45  37.00-120.00  122
  7  ω    -21.00  27.00   0.50    0.05    --  -47.45  19.00 -60.00   96
  8  ω    -29.00  25.00   0.50    0.05    --  -47.45  19.00   0.00  108
  9  ω    -23.00  27.00   0.50    0.05    --  -47.45  19.00  90.00  100
 10  ω    -55.00 -27.00   0.50    0.05    -- -100.00  57.00  90.00   56
 11  ω    -58.00 -29.00   0.50    0.05    -- -100.00  57.00  30.00   58
 12  ω    -13.00  27.00   0.50    0.05    --  -47.45  19.00-150.00   80
 13  ω     36.00 103.00   0.50    0.05    --  107.75 -77.00-180.00  134
 14  ω     35.00 102.00   0.50    0.05    --  107.75 -77.00 -60.00  134
 15  ω     37.00  63.00   0.50    0.05    --  107.75 -57.00 -30.00   52
 16  ω     37.00  62.00   0.50    0.05    --  107.75 -57.00  30.00   50
 17  ω     36.00  62.00   0.50    0.05    --  107.75 -57.00  60.00   52
 18  ω     41.00  67.00   0.50    0.05    --  107.75 -99.00 120.00   52
 19  ω     64.00  91.00   0.50    0.05    --  107.75 -88.00 174.00   54
 20  ω    -16.00  61.00   0.50    0.05    --   47.45 -88.00 174.00  154
 21  ω     59.00 100.00   0.50    0.05    --  107.75 -99.00  30.00   82
 22  ω     79.00 104.00   0.50    0.05    --  107.75 -99.00 -30.00   50
 23  ω     76.00 103.00   0.50    0.05    --  107.75 -99.00-180.00   54
 24  ω    -71.00  25.00   0.50    0.05    --  -47.45  88.00 -69.00  192
 25  ω   -125.00 -48.00   0.50    0.05    -- -100.00 143.00-115.51  154
 26  ω    -94.00 -67.00   0.50    0.05    -- -100.00 125.00 -60.00   54
 27  ω    -52.00 -24.00   0.50    0.05    --  -47.45 125.00 -30.00   56
 28  ω   -112.00 -32.00   0.50    0.05    -- -100.00 125.00  60.00  160
 29  ω   -125.00 -78.00   0.50    0.05    -- -100.00 144.00 173.09   94
 30  ω    -60.00 -35.00   0.50    0.05    -- -100.00 144.00 173.09   50
 31  ω   -112.00 -61.00   0.50    0.05    -- -100.00 125.00 120.00  102
 32  ω   -112.00 -30.00   0.50    0.05    -- -100.00 125.00  90.00  164
 33  ω   -107.00 -36.00   0.50    0.05    -- -100.00 106.00  34.67  142
 34  ω    -62.00 -28.00   0.50    0.05    -- -100.00 125.00 -60.00   68
 35  ω    -88.00 -50.00   0.50    0.05    -- -100.00  88.00 -69.00   76
 36  ω   -146.00 -99.00   0.50    0.05    -- -100.00 -19.00-120.00   94
 37  ω   -173.00 -88.00   0.50    0.05    -- -100.00 -37.00-150.00  170
 38  ω    -65.00 -40.00   0.50    0.05    --  -47.45 -57.00-150.00   50
 39  ω   -119.00 -72.00   0.50    0.05    --  -47.45 -57.00-150.00   94
 40  ω   -173.00-114.00   0.50    0.05    -- -100.00 -37.00  30.00  118
 41  ω   -173.00 -92.00   0.50    0.05    -- -100.00 -99.00 150.00  162
 42  ω   -150.00 -85.00   0.50    0.05    -- -100.00 -88.00 174.00  130
 43  ω   -156.00-115.00   0.50    0.05    -- -100.00 -99.00 -90.00   82
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0615678000
_diffrn_orient_matrix_UB_12      0.0181783000
_diffrn_orient_matrix_UB_13      -0.0359647000
_diffrn_orient_matrix_UB_21      0.0654033000
_diffrn_orient_matrix_UB_22      0.0227422000
_diffrn_orient_matrix_UB_23      -0.0463147000
_diffrn_orient_matrix_UB_31      0.0114749000
_diffrn_orient_matrix_UB_32      -0.0625152000
_diffrn_orient_matrix_UB_33      -0.0276866000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                33067
_reflns_number_total             37106
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2013/2 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         2.943
_refine_diff_density_min         -1.763
_refine_diff_density_rms         0.145
_refine_ls_extinction_coef       0.00012(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2159
_refine_ls_number_reflns         37106
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.0752
_refine_ls_R_factor_gt           0.0703
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.1167P)²+32.7038P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1922
_refine_ls_wR_factor_ref         0.1966
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C06J-C04Q = C04Q-C069
 1.54 with sigma of 0.02
 C069-C06J = C06J-C065
 1.54 with sigma of 0.02
 C04Q-C069 = C069-C06J
 1.54 with sigma of 0.02
 C069-C065
 2.515 with sigma of 0.04
 C06J-C069
 2.515 with sigma of 0.04
 C04Q-C06J
 2.515 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Uanis(C06D) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 C04Q, C069, C06J, C065
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C065, C06J, C069, C04Q
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
5.a Secondary CH2 refined with riding coordinates:
 C03H(H03A,H03B), C03K(H03C,H03D), C03M(H03G,H03H), C03P(H03I,H03J), C03S(H03K,
 H03L), C03V(H03M,H03O), C04I(H04E,H04G), C04N(H04K,H04L), C04Q(H04M,H04N),
 C04R(H04O,H04P), C04S(H04Q,H04R), C04Z(H04S,H04T), C05A(H05A,H05B), C05B(H05C,
 H05D), C05C(H05E,H05F), C05G(H05G,H05H), C05M(H05L,H05M), C05P(H05N,H05O),
 C05Q(H05P,H05Q), C06A(H06A,H06B), C06D(H06C,H06D), C06F(H06E,H06F), C06J(H06J,
 H06K), C030(H03P,H03Q), C037(H03R,H03S), C044(H04U,H04W), C046(H04X,H04Y),
 C049(H04Z,HA), C053(H05Z,HB), C054(H05,HC), C055(H1,HD), C057(H2,HE), C059(H3,
 HF), C060(H06O,H06P), C064(H06T,H06U), C069(H06,HK), C03I(H03U,H03V),
 C03Q(H03Z,HL), C03X(H4,HM), C03Y(H5,HN), C04C(H04,HO), C04D(H6,HP), C04G(H8,
 HQ), C04H(H9,HR), C04J(H10,HS), C04O(H13,HV), C04P(H14,HW), C04T(H15,HX),
 C04U(H16,HY), C04W(H17,HZ), C04X(H18,H51), C04Y(H19,H52), C05D(H20,H53),
 C05F(H21,H54), C05I(H22,H55), C05K(H24,H58), C05O(H26,H61), C05V(H29,H66),
 C05W(H30,H67), C06E(H34,H74), C06I(H36,H77), C035(H37,H78), C036(H38,H79),
 C043(H39,H80), C045(H40,H81), C048(H41,H82), C050(H42,H83), C051(H43,H84),
 C052(H44,H85), C056(H45,H86), C058(H46,H87), C062(H48,H90)
5.b Me refined with riding coordinates:
 C063(H06Q,H06R,H06S)
5.c Aromatic/amide H refined with riding coordinates:
 C02Z(H02Z), C03E(H03E), C03F(H03F), C03N(H03N), C03W(H03W), C04A(H04A),
 C04F(H04F), C04V(H04V), C023(H023), C047(H047), C03B(H03T), C03L(H03X),
 C03O(H03Y), C03T(H03), C04E(H7), C04L(H11), C029(H029), C040(H040), C041(H041),
  C042(H042)
5.d Idealised Me refined as rotating group:
 C04B(H04B,H04C,H04D), C04K(H04H,H04I,H04J), C05H(H05I,H05J,H05K), C05S(H05R,
 H05S,H05T), C05X(H05U,H05V,H05W), C05Y(H05X,H05Y,H), C06H(H06G,H06H,H06I),
 C06K(H06L,H06M,H06N), C065(H06V,H06W,H06X), C066(H06Y,HG,HH), C068(H06Z,HI,HJ),
  C04M(H12,HT,HU), C05J(H23,H56,H57), C05L(H25,H59,H60), C05R(H27,H62,H63),
 C05T(H28,H64,H65), C05Z(H31,H68,H69), C06B(H32,H70,H71), C06C(H33,H72,H73),
 C06G(H35,H75,H76), C9(H9A,H9B,H9C), C061(H47,H88,H89), C067(H49,H91,H92),
 C05U(H50,H93,H94)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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
Pd01 Pd 0.37203(2) 0.13491(2) 0.53285(2) 0.02375(9) Uani 1 1 d . . . . .
Se03 Se 0.15579(3) 0.32702(2) 0.31595(2) 0.03251(13) Uani 1 1 d . . . . .
Se04 Se 0.00143(3) 0.35543(2) 0.52696(2) 0.03338(13) Uani 1 1 d . . . . .
Se07 Se 0.32561(3) 0.46905(2) 0.39146(2) 0.03588(13) Uani 1 1 d . . . . .
Se09 Se 0.54086(3) 0.34288(3) 0.26082(2) 0.03623(13) Uani 1 1 d . . . . .
Cl0B Cl 0.38876(8) 0.03162(5) 0.52210(5) 0.0345(3) Uani 1 1 d . . . . .
Cl0I Cl 0.35459(8) 0.12073(6) 0.62970(5) 0.0381(3) Uani 1 1 d . . . . .
P00E P 0.37917(7) 0.14606(5) 0.43877(4) 0.0229(2) Uani 1 1 d . . . . .
P00F P 0.34246(7) 0.23390(5) 0.55114(5) 0.0253(2) Uani 1 1 d . . . . .
O00J O 0.1654(2) 0.17979(15) 0.61976(14) 0.0327(7) Uani 1 1 d . . . . .
O00L O 0.5842(2) 0.16863(16) 0.41082(14) 0.0337(7) Uani 1 1 d . . . . .
O00N O 0.5082(2) 0.30327(16) 0.48712(15) 0.0342(7) Uani 1 1 d . . . . .
O00P O 0.2501(2) 0.42658(15) 0.22460(14) 0.0351(8) Uani 1 1 d . . . . .
O00Q O 0.1664(2) 0.14140(17) 0.45930(16) 0.0376(8) Uani 1 1 d . . . . .
O00R O 0.0239(2) 0.23695(18) 0.61360(16) 0.0392(8) Uani 1 1 d . . . . .
O00T O 0.0829(2) 0.21357(18) 0.41570(17) 0.0400(8) Uani 1 1 d . . . . .
O00V O 0.4108(3) 0.42903(17) 0.19345(15) 0.0400(9) Uani 1 1 d . . . . .
O00W O 0.0077(2) 0.48306(16) 0.43789(16) 0.0371(8) Uani 1 1 d . . . . .
O00Z O 0.5057(2) 0.39706(17) 0.42004(18) 0.0406(9) Uani 1 1 d . . . . .
O014 O 0.1416(3) 0.53055(18) 0.38935(17) 0.0464(10) Uani 1 1 d . . . . .
O015 O 0.6472(2) 0.24595(18) 0.33714(19) 0.0455(10) Uani 1 1 d . . . . .
C01B C 0.1562(3) 0.3211(2) 0.51021(19) 0.0281(9) Uani 1 1 d . . . . .
C01D C 0.3227(3) 0.2305(2) 0.38185(19) 0.0274(9) Uani 1 1 d . . . . .
C01E C 0.1515(3) 0.3712(2) 0.4753(2) 0.0313(10) Uani 1 1 d . . . . .
C01F C 0.4394(3) 0.2781(2) 0.33270(19) 0.0291(9) Uani 1 1 d . . . . .
C01G C 0.2359(3) 0.2502(2) 0.55525(19) 0.0272(9) Uani 1 1 d . . . . .
C01H C 0.2763(3) 0.2693(2) 0.35474(19) 0.0271(9) Uani 1 1 d . . . . .
C01I C 0.0864(3) 0.3033(2) 0.54222(19) 0.0257(9) Uani 1 1 d . . . . .
C01J C 0.2280(3) 0.2954(2) 0.51694(19) 0.0254(9) Uani 1 1 d . . . . .
C01O C 0.2099(3) 0.1820(2) 0.4274(2) 0.0290(9) Uani 1 1 d . . . . .
C01P C 0.2191(3) 0.4480(2) 0.4183(2) 0.0330(10) Uani 1 1 d . . . . .
C01Q C 0.4052(3) 0.2360(2) 0.37110(19) 0.0270(9) Uani 1 1 d . . . . .
C01R C 0.5316(3) 0.2026(2) 0.38739(19) 0.0281(9) Uani 1 1 d . . . . .
C01S C 0.4500(3) 0.1978(2) 0.39935(18) 0.0263(9) Uani 1 1 d . . . . .
C01W C 0.2988(3) 0.3199(2) 0.48803(18) 0.0270(9) Uani 1 1 d . . . . .
C01X C 0.1650(3) 0.2284(2) 0.58567(19) 0.0281(9) Uani 1 1 d . . . . .
C01Z C 0.2211(3) 0.3953(2) 0.44786(19) 0.0291(10) Uani 1 1 d . . . . .
C02A C 0.1607(3) 0.2227(2) 0.4006(2) 0.0291(9) Uani 1 1 d . . . . .
C02C C 0.3921(3) 0.3155(2) 0.3043(2) 0.0308(10) Uani 1 1 d . . . . .
C02D C 0.3112(3) 0.3116(2) 0.3159(2) 0.0297(10) Uani 1 1 d . . . . .
C02I C 0.2973(3) 0.3887(2) 0.2497(2) 0.0313(10) Uani 1 1 d . . . . .
C02K C 0.0780(3) 0.3983(2) 0.4746(2) 0.0310(10) Uani 1 1 d . . . . .
C02L C 0.3686(3) 0.2954(2) 0.49998(19) 0.0273(9) Uani 1 1 d . . . . .
C02M C 0.5202(3) 0.2823(2) 0.3191(2) 0.0318(10) Uani 1 1 d . . . . .
C02N C 0.3674(3) 0.2659(2) 0.6138(2) 0.0306(10) Uani 1 1 d . . . . .
C02Q C 0.2629(3) 0.3480(2) 0.2889(2) 0.0314(10) Uani 1 1 d . . . . .
C02R C 0.1463(3) 0.4763(2) 0.4155(2) 0.0344(11) Uani 1 1 d . . . . .
C02S C 0.2945(3) 0.3696(2) 0.45458(19) 0.0285(9) Uani 1 1 d . . . . .
C02Y C 0.3620(3) 0.3990(2) 0.4303(2) 0.0308(10) Uani 1 1 d . . . . .
C02Z C 0.3569(3) 0.0752(2) 0.3489(2) 0.0331(10) Uani 1 1 d . . . . .
H02Z H 0.3121 0.1012 0.3480 0.040 Uiso 1 1 calc R U . . .
C03D C 0.3805(3) 0.3918(2) 0.2362(2) 0.0340(11) Uani 1 1 d . . . . .
C03E C 0.4342(4) 0.2464(3) 0.6329(3) 0.0421(12) Uani 1 1 d . . . . .
H03E H 0.4662 0.2135 0.6151 0.051 Uiso 1 1 calc R U . . .
C03F C 0.4871(3) -0.0025(2) 0.3519(2) 0.0363(11) Uani 1 1 d . . . . .
H03F H 0.5311 -0.0294 0.3531 0.044 Uiso 1 1 calc R U . . .
C03H C 0.2046(3) 0.0995(2) 0.4918(2) 0.0329(10) Uani 1 1 d . . . . .
H03A H 0.2295 0.1209 0.5189 0.040 Uiso 1 1 calc R U . . .
H03B H 0.2457 0.0745 0.4668 0.040 Uiso 1 1 calc R U . . .
C03J C 0.4281(3) 0.3551(2) 0.2646(2) 0.0341(11) Uani 1 1 d . . . . .
C03K C 0.2305(4) 0.4016(3) 0.1746(2) 0.0415(13) Uani 1 1 d . . . . .
H03C H 0.2191 0.3589 0.1807 0.050 Uiso 1 1 calc R U . . .
H03D H 0.2751 0.4042 0.1425 0.050 Uiso 1 1 calc R U . . .
C03M C 0.5431(4) 0.3415(3) 0.5227(3) 0.0429(13) Uani 1 1 d . . . . .
H03G H 0.5217 0.3336 0.5629 0.052 Uiso 1 1 calc R U . . .
H03H H 0.5309 0.3841 0.5150 0.052 Uiso 1 1 calc R U . . .
C03N C 0.3209(4) 0.3136(3) 0.6405(2) 0.0415(12) Uani 1 1 d . . . . .
H03N H 0.2748 0.3272 0.6273 0.050 Uiso 1 1 calc R U . . .
C03P C 0.0279(3) 0.2540(3) 0.3953(2) 0.0395(12) Uani 1 1 d . . . . .
H03I H 0.0330 0.2488 0.3542 0.047 Uiso 1 1 calc R U . . .
H03J H 0.0388 0.2958 0.4028 0.047 Uiso 1 1 calc R U . . .
C03S C 0.1532(4) 0.1375(3) 0.7117(3) 0.0465(14) Uani 1 1 d . . . . .
H03K H 0.1617 0.1449 0.7503 0.056 Uiso 1 1 calc R U . . .
H03L H 0.1921 0.1055 0.6947 0.056 Uiso 1 1 calc R U . . .
C03V C 0.1590(4) 0.4368(2) 0.1622(2) 0.0388(12) Uani 1 1 d . . . . .
H03M H 0.1508 0.4252 0.1244 0.047 Uiso 1 1 calc R U . . .
H03O H 0.1692 0.4799 0.1612 0.047 Uiso 1 1 calc R U . . .
C03W C 0.4436(4) -0.0077(3) 0.3102(2) 0.0444(13) Uani 1 1 d . . . . .
H03W H 0.4584 -0.0381 0.2823 0.053 Uiso 1 1 calc R U . . .
C04A C 0.4547(4) 0.2750(3) 0.6786(3) 0.0515(15) Uani 1 1 d . . . . .
H04A H 0.5011 0.2620 0.6915 0.062 Uiso 1 1 calc R U . . .
C04B C 0.6865(4) 0.0884(3) 0.5731(3) 0.0496(14) Uani 1 1 d . . . . .
H04B H 0.7043 0.0519 0.5512 0.074 Uiso 1 1 calc R U . . .
H04C H 0.6712 0.0783 0.6130 0.074 Uiso 1 1 calc R U . . .
H04D H 0.7293 0.1159 0.5683 0.074 Uiso 1 1 calc R U . . .
C04F C 0.3791(4) 0.0303(3) 0.3083(2) 0.0432(13) Uani 1 1 d . . . . .
H04F H 0.3497 0.0260 0.2794 0.052 Uiso 1 1 calc R U . . .
C04I C 0.0847(4) 0.4272(3) 0.2048(3) 0.0450(13) Uani 1 1 d . . . . .
H04E H 0.0927 0.4389 0.2426 0.054 Uiso 1 1 calc R U . . .
H04G H 0.0742 0.3842 0.2058 0.054 Uiso 1 1 calc R U . . .
C04K C 0.0137(4) 0.4631(3) 0.1915(3) 0.0586(17) Uani 1 1 d . . . . .
H04H H 0.0010 0.4479 0.1567 0.088 Uiso 1 1 calc R U . . .
H04I H 0.0256 0.5053 0.1869 0.088 Uiso 1 1 calc R U . . .
H04J H -0.0312 0.4592 0.2225 0.088 Uiso 1 1 calc R U . . .
C04N C 0.6170(4) 0.1180(3) 0.5529(2) 0.0499(15) Uani 1 1 d . . . . .
H04K H 0.5726 0.0913 0.5608 0.060 Uiso 1 1 calc R U . . .
H04L H 0.6005 0.1556 0.5745 0.060 Uiso 1 1 calc R U . . .
C04Q C -0.0187(4) 0.1945(3) 0.5886(4) 0.0614(18) Uani 1 1 d D U . . .
H04M H 0.0118 0.1555 0.5828 0.074 Uiso 1 1 calc R U . . .
H04N H -0.0277 0.2092 0.5515 0.074 Uiso 1 1 calc R U . . .
C04R C -0.0545(4) 0.2409(3) 0.4250(3) 0.0525(15) Uani 1 1 d . . . . .
H04O H -0.0579 0.2455 0.4661 0.063 Uiso 1 1 calc R U . . .
H04P H -0.0919 0.2712 0.4134 0.063 Uiso 1 1 calc R U . . .
C04S C 0.4534(5) 0.4765(3) 0.2081(3) 0.063(2) Uani 1 1 d . . . . .
H04Q H 0.4886 0.4912 0.1742 0.076 Uiso 1 1 calc R U . . .
H04R H 0.4859 0.4626 0.2355 0.076 Uiso 1 1 calc R U . . .
C04V C 0.4077(5) 0.3222(3) 0.7051(3) 0.0537(16) Uani 1 1 d . . . . .
H04V H 0.4216 0.3412 0.7365 0.064 Uiso 1 1 calc R U . . .
C04Z C 0.5923(4) 0.4658(3) 0.3653(3) 0.0549(16) Uani 1 1 d . . . . .
H04S H 0.6144 0.4347 0.3369 0.066 Uiso 1 1 calc R U . . .
H04T H 0.5920 0.5045 0.3454 0.066 Uiso 1 1 calc R U . . .
C05A C 0.1327(6) 0.5949(4) 0.3127(4) 0.075(2) Uani 1 1 d . . . . .
H05A H 0.0852 0.6154 0.3355 0.090 Uiso 1 1 calc R U . . .
H05B H 0.1790 0.6152 0.3199 0.090 Uiso 1 1 calc R U . . .
C05B C 0.6461(5) 0.4688(4) 0.4063(3) 0.0615(18) Uani 1 1 d . . . . .
H05C H 0.6466 0.4305 0.4269 0.074 Uiso 1 1 calc R U . . .
H05D H 0.7002 0.4744 0.3855 0.074 Uiso 1 1 calc R U . . .
C05C C 0.3907(5) 0.5299(4) 0.2355(3) 0.070(2) Uani 1 1 d . . . . .
H05E H 0.3616 0.5454 0.2066 0.084 Uiso 1 1 calc R U . . .
H05F H 0.3522 0.5134 0.2666 0.084 Uiso 1 1 calc R U . . .
C05G C -0.1234(5) 0.4951(3) 0.4241(4) 0.068(2) Uani 1 1 d . . . . .
H05G H -0.1706 0.4727 0.4225 0.082 Uiso 1 1 calc R U . . .
H05H H -0.1381 0.5249 0.4549 0.082 Uiso 1 1 calc R U . . .
C05H C 0.3715(6) 0.6259(4) 0.2810(4) 0.086(3) Uani 1 1 d . . . . .
H05I H 0.3440 0.6427 0.2523 0.129 Uiso 1 1 calc R U . . .
H05J H 0.3999 0.6572 0.2953 0.129 Uiso 1 1 calc R U . . .
H05K H 0.3333 0.6101 0.3121 0.129 Uiso 1 1 calc R U . . .
C05M C 0.6721(5) 0.3676(4) 0.5434(4) 0.071(2) Uani 1 1 d . . . . .
H05L H 0.6595 0.3562 0.5835 0.086 Uiso 1 1 calc R U . . .
H05M H 0.6523 0.4096 0.5402 0.086 Uiso 1 1 calc R U . . .
C05P C -0.0602(5) 0.4518(3) 0.4382(5) 0.084(3) Uani 1 1 d . . . . .
H05N H -0.0781 0.4341 0.4757 0.101 Uiso 1 1 calc R U . . .
H05O H -0.0489 0.4190 0.4100 0.101 Uiso 1 1 calc R U . . .
C05Q C -0.0788(5) 0.1819(4) 0.4141(4) 0.079(3) Uani 1 1 d . . . . .
H05P H -0.0447 0.1511 0.4286 0.095 Uiso 1 1 calc R U . . .
H05Q H -0.0728 0.1757 0.3730 0.095 Uiso 1 1 calc R U . . .
C05S C 0.0066(5) 0.1578(5) 0.7478(4) 0.083(3) Uani 1 1 d . . . . .
H05R H 0.0047 0.1957 0.7273 0.124 Uiso 1 1 calc R U . . .
H05S H 0.0177 0.1655 0.7852 0.124 Uiso 1 1 calc R U . . .
H05T H -0.0441 0.1395 0.7516 0.124 Uiso 1 1 calc R U . . .
C05X C 0.6222(6) 0.5176(5) 0.4464(4) 0.086(3) Uani 1 1 d . . . . .
H05U H 0.6192 0.5554 0.4260 0.130 Uiso 1 1 calc R U . . .
H05V H 0.6607 0.5198 0.4709 0.130 Uiso 1 1 calc R U . . .
H05W H 0.5705 0.5104 0.4692 0.130 Uiso 1 1 calc R U . . .
C05Y C 0.1024(6) -0.0177(5) 0.5944(5) 0.091(3) Uani 1 1 d . . . . .
H05X H 0.0715 -0.0328 0.5681 0.136 Uiso 1 1 calc R U . . .
H05Y H 0.0685 0.0087 0.6222 0.136 Uiso 1 1 calc R U . . .
H H 0.1239 -0.0515 0.6137 0.136 Uiso 1 1 calc R U . . .
C06A C 0.8085(9) 0.3517(5) 0.3001(7) 0.127(5) Uani 1 1 d . . . . .
H06A H 0.8115 0.3460 0.2592 0.152 Uiso 1 1 calc R U . . .
H06B H 0.7785 0.3901 0.3113 0.152 Uiso 1 1 calc R U . . .
C06D C 0.6850(6) 0.2998(5) 0.3229(6) 0.095(3) Uani 1 1 d . U . . .
H06C H 0.6536 0.3331 0.3447 0.113 Uiso 1 1 calc R U . . .
H06D H 0.6865 0.3079 0.2824 0.113 Uiso 1 1 calc R U . . .
C06F C 0.1289(10) 0.6008(5) 0.2547(5) 0.118(5) Uani 1 1 d . . . . .
H06E H 0.0851 0.5782 0.2463 0.141 Uiso 1 1 calc R U . . .
H06F H 0.1784 0.5841 0.2312 0.141 Uiso 1 1 calc R U . . .
C06H C 0.8899(7) 0.3547(5) 0.3116(6) 0.118(5) Uani 1 1 d . . . . .
H06G H 0.9229 0.3205 0.2936 0.177 Uiso 1 1 calc R U . . .
H06H H 0.8879 0.3536 0.3523 0.177 Uiso 1 1 calc R U . . .
H06I H 0.9122 0.3920 0.2964 0.177 Uiso 1 1 calc R U . . .
C06J C -0.1334(6) 0.2404(6) 0.6035(6) 0.152(6) Uani 1 1 d D U . . .
H06J H -0.1340 0.2338 0.5632 0.183 Uiso 1 1 calc R U . . .
H06K H -0.1046 0.2766 0.6074 0.183 Uiso 1 1 calc R U . . .
C06K C 0.1160(11) 0.6680(5) 0.2408(7) 0.150(7) Uani 1 1 d . . . . .
H06L H 0.1040 0.6718 0.2030 0.225 Uiso 1 1 calc R U . . .
H06M H 0.1637 0.6888 0.2424 0.225 Uiso 1 1 calc R U . . .
H06N H 0.0720 0.6859 0.2683 0.225 Uiso 1 1 calc R U . . .
C018 C 0.4007(3) 0.0816(2) 0.39063(18) 0.0259(9) Uani 1 1 d . . . . .
C019 C 0.2920(3) 0.1859(2) 0.41874(18) 0.0248(9) Uani 1 1 d . . . . .
C020 C 0.1945(3) 0.2661(2) 0.36328(19) 0.0291(9) Uani 1 1 d . . . . .
C021 C 0.0745(3) 0.4512(2) 0.4431(2) 0.0324(10) Uani 1 1 d . . . . .
C023 C 0.4657(3) 0.0428(2) 0.3924(2) 0.0305(10) Uani 1 1 d . . . . .
H023 H 0.4954 0.0470 0.4212 0.037 Uiso 1 1 calc R U . . .
C024 C 0.4371(3) 0.3245(2) 0.4774(2) 0.0295(10) Uani 1 1 d . . . . .
C025 C 0.4334(3) 0.3756(2) 0.4408(2) 0.0316(10) Uani 1 1 d . . . . .
C027 C 0.0909(3) 0.2560(2) 0.5798(2) 0.0308(10) Uani 1 1 d . . . . .
C030 C 0.1676(3) 0.1937(2) 0.6779(2) 0.0373(11) Uani 1 1 d . . . . .
H03P H 0.1266 0.2253 0.6924 0.045 Uiso 1 1 calc R U . . .
H03Q H 0.2194 0.2083 0.6806 0.045 Uiso 1 1 calc R U . . .
C032 C 0.5671(3) 0.2453(2) 0.3470(2) 0.0311(10) Uani 1 1 d . . . . .
C037 C 0.6333(3) 0.1323(2) 0.4914(2) 0.0365(11) Uani 1 1 d . . . . .
H03R H 0.6730 0.1629 0.4844 0.044 Uiso 1 1 calc R U . . .
H03S H 0.6561 0.0958 0.4701 0.044 Uiso 1 1 calc R U . . .
C044 C 0.5069(4) 0.4521(3) 0.3895(3) 0.0433(13) Uani 1 1 d . . . . .
H04U H 0.4814 0.4850 0.4149 0.052 Uiso 1 1 calc R U . . .
H04W H 0.4774 0.4488 0.3586 0.052 Uiso 1 1 calc R U . . .
C046 C 0.5631(4) 0.1545(3) 0.4697(2) 0.0414(12) Uani 1 1 d . . . . .
H04X H 0.5237 0.1236 0.4752 0.050 Uiso 1 1 calc R U . . .
H04Y H 0.5393 0.1908 0.4911 0.050 Uiso 1 1 calc R U . . .
C047 C 0.3412(4) 0.3417(3) 0.6865(3) 0.0521(16) Uani 1 1 d . . . . .
H047 H 0.3090 0.3742 0.7049 0.063 Uiso 1 1 calc R U . . .
C049 C 0.1410(4) 0.0611(3) 0.5227(3) 0.0468(14) Uani 1 1 d . . . . .
H04Z H 0.0982 0.0874 0.5444 0.056 Uiso 1 1 calc R U . . .
HA H 0.1187 0.0389 0.4948 0.056 Uiso 1 1 calc R U . . .
C053 C 0.1384(5) 0.5294(3) 0.3322(3) 0.0613(19) Uani 1 1 d . . . . .
H05Z H 0.0919 0.5084 0.3263 0.074 Uiso 1 1 calc R U . . .
HB H 0.1862 0.5082 0.3105 0.074 Uiso 1 1 calc R U . . .
C054 C 0.0712(5) 0.1156(3) 0.7153(3) 0.0601(18) Uani 1 1 d . . . . .
H05 H 0.0685 0.0760 0.7338 0.072 Uiso 1 1 calc R U . . .
HC H 0.0615 0.1103 0.6767 0.072 Uiso 1 1 calc R U . . .
C055 C 0.7638(4) 0.2986(3) 0.3333(4) 0.0609(19) Uani 1 1 d . . . . .
H1 H 0.7917 0.2598 0.3207 0.073 Uiso 1 1 calc R U . . .
HD H 0.7625 0.3030 0.3742 0.073 Uiso 1 1 calc R U . . .
C057 C 0.6307(4) 0.3278(3) 0.5099(4) 0.0577(17) Uani 1 1 d . . . . .
H2 H 0.6422 0.2854 0.5190 0.069 Uiso 1 1 calc R U . . .
HE H 0.6509 0.3336 0.4693 0.069 Uiso 1 1 calc R U . . .
C059 C 0.1700(4) 0.0174(3) 0.5618(3) 0.0599(18) Uani 1 1 d . . . . .
H3 H 0.1948 0.0391 0.5888 0.072 Uiso 1 1 calc R U . . .
HF H 0.2104 -0.0108 0.5401 0.072 Uiso 1 1 calc R U . . .
C060 C 0.4270(7) 0.5777(4) 0.2564(4) 0.088(3) Uani 1 1 d . . . . .
H06O H 0.4656 0.5941 0.2253 0.105 Uiso 1 1 calc R U . . .
H06P H 0.4561 0.5621 0.2853 0.105 Uiso 1 1 calc R U . . .
C063 C -0.1643(6) 0.5755(5) 0.3617(4) 0.087(3) Uani 1 1 d . . . . .
H06Q H -0.1480 0.5961 0.3259 0.131 Uiso 1 1 calc R U . . .
H06R H -0.1720 0.6045 0.3928 0.131 Uiso 1 1 calc R U . . .
H06S H -0.2136 0.5563 0.3616 0.131 Uiso 1 1 calc R U . . .
C064 C -0.1004(7) 0.5277(6) 0.3695(4) 0.102(4) Uani 1 1 d . . . . .
H06T H -0.0920 0.4987 0.3379 0.122 Uiso 1 1 calc R U . . .
H06U H -0.0504 0.5470 0.3691 0.122 Uiso 1 1 calc R U . . .
C065 C -0.2298(5) 0.2474(5) 0.6434(5) 0.091(3) Uani 1 1 d D U . . .
H06V H -0.2634 0.2716 0.6227 0.137 Uiso 1 1 calc R U . . .
H06W H -0.2292 0.2669 0.6795 0.137 Uiso 1 1 calc R U . . .
H06X H -0.2505 0.2076 0.6503 0.137 Uiso 1 1 calc R U . . .
C066 C -0.1653(5) 0.1745(5) 0.4427(5) 0.099(4) Uani 1 1 d . . . . .
H06Y H -0.1844 0.1390 0.4274 0.149 Uiso 1 1 calc R U . . .
HG H -0.1975 0.2100 0.4354 0.149 Uiso 1 1 calc R U . . .
HH H -0.1688 0.1699 0.4833 0.149 Uiso 1 1 calc R U . . .
C068 C 0.7611(5) 0.3633(5) 0.5234(5) 0.096(3) Uani 1 1 d . . . . .
H06Z H 0.7741 0.3761 0.4841 0.144 Uiso 1 1 calc R U . . .
HI H 0.7811 0.3219 0.5265 0.144 Uiso 1 1 calc R U . . .
HJ H 0.7854 0.3893 0.5469 0.144 Uiso 1 1 calc R U . . .
C069 C -0.0971(6) 0.1870(6) 0.6282(7) 0.131(5) Uani 1 1 d D U . . .
H06 H -0.1214 0.1492 0.6221 0.158 Uiso 1 1 calc R U . . .
HK H -0.0947 0.1921 0.6684 0.158 Uiso 1 1 calc R U . . .
Pd02 Pd 0.40604(2) 0.31207(2) -0.08296(2) 0.02454(9) Uani 1 1 d . . . . .
Se0A Se 0.27163(4) 0.17294(3) 0.22655(2) 0.04031(15) Uani 1 1 d . . . . .
Se05 Se 0.06309(3) 0.10954(2) 0.08312(2) 0.03382(13) Uani 1 1 d . . . . .
Se06 Se 0.41477(3) 0.02739(2) 0.13177(2) 0.03413(13) Uani 1 1 d . . . . .
Se08 Se -0.02663(3) 0.30300(3) 0.13159(2) 0.03649(13) Uani 1 1 d . . . . .
Cl0D Cl 0.48405(8) 0.28801(6) -0.17015(5) 0.0362(3) Uani 1 1 d . . . . .
Cl0H Cl 0.43993(8) 0.41081(5) -0.10075(5) 0.0397(3) Uani 1 1 d . . . . .
P00C P 0.37631(7) 0.21464(5) -0.07082(4) 0.0241(2) Uani 1 1 d . . . . .
P1 P 0.33468(7) 0.34033(5) 0.00304(5) 0.0262(2) Uani 1 1 d . . . . .
O00K O 0.1923(2) 0.25423(14) -0.09196(14) 0.0299(7) Uani 1 1 d . . . . .
O00M O 0.0617(2) 0.21406(16) -0.03031(16) 0.0357(8) Uani 1 1 d . . . . .
O00O O 0.1640(2) 0.40792(17) -0.04185(15) 0.0372(8) Uani 1 1 d . . . . .
O00S O 0.0287(2) 0.39857(19) 0.01020(18) 0.0455(9) Uani 1 1 d . . . . .
O00U O 0.4840(2) 0.28057(19) 0.06177(16) 0.0410(9) Uani 1 1 d . . . . .
O00X O 0.5636(2) 0.16299(18) -0.03539(18) 0.0433(9) Uani 1 1 d . . . . .
O00Y O -0.0482(2) 0.21793(17) 0.25068(17) 0.0437(9) Uani 1 1 d . . . . .
O010 O 0.5727(2) 0.08995(17) 0.04691(16) 0.0373(8) Uani 1 1 d . . . . .
O011 O 0.2466(3) -0.02246(17) 0.20853(16) 0.0417(9) Uani 1 1 d . . . . .
O012 O 0.0693(3) 0.15639(17) 0.28702(16) 0.0466(10) Uani 1 1 d . . . . .
O013 O 0.1019(2) 0.00872(19) 0.19419(17) 0.0463(10) Uani 1 1 d . . . . .
O016 O 0.4619(3) 0.2066(2) 0.15143(18) 0.0513(11) Uani 1 1 d . . . . .
C01A C 0.2072(3) 0.3020(2) 0.06580(19) 0.0279(9) Uani 1 1 d . . . . .
C01C C 0.2001(3) 0.2151(2) -0.04914(19) 0.0264(9) Uani 1 1 d . . . . .
C01K C 0.3884(3) 0.1680(2) -0.13393(19) 0.0301(10) Uani 1 1 d . . . . .
C01L C 0.3537(3) 0.1440(2) 0.01620(19) 0.0279(9) Uani 1 1 d . . . . .
C01M C 0.2735(3) 0.19978(19) -0.03796(19) 0.0265(9) Uani 1 1 d . . . . .
C01N C 0.1293(3) 0.1930(2) -0.01525(19) 0.0272(9) Uani 1 1 d . . . . .
C01T C 0.1174(3) 0.2577(2) 0.1421(2) 0.0324(10) Uani 1 1 d . . . . .
C01U C 0.2781(3) 0.1610(2) 0.00595(19) 0.0272(9) Uani 1 1 d . . . . .
C01V C 0.3603(3) 0.1043(2) 0.0590(2) 0.0311(10) Uani 1 1 d . . . . .
C01Y C 0.1313(3) 0.2941(2) 0.09314(19) 0.0285(9) Uani 1 1 d . . . . .
C02B C 0.1605(3) 0.0332(2) 0.1563(2) 0.0354(11) Uani 1 1 d . . . . .
C02E C 0.0668(3) 0.3243(2) 0.0776(2) 0.0314(10) Uani 1 1 d . . . . .
C02F C 0.4186(3) 0.1676(2) -0.01880(19) 0.0272(9) Uani 1 1 d . . . . .
C02G C 0.1793(3) 0.2301(2) 0.1624(2) 0.0313(10) Uani 1 1 d . . . . .
C02H C 0.2926(3) 0.0804(2) 0.09177(19) 0.0294(10) Uani 1 1 d . . . . .
C02J C 0.2257(3) 0.3396(2) 0.01874(19) 0.0276(9) Uani 1 1 d . . . . .
C02O C 0.0823(3) 0.3629(2) 0.0311(2) 0.0330(10) Uani 1 1 d . . . . .
C02P C 0.2375(3) 0.0156(2) 0.1651(2) 0.0324(10) Uani 1 1 d . . . . .
C02T C 0.2575(3) 0.2404(2) 0.1353(2) 0.0313(10) Uani 1 1 d . . . . .
C02U C 0.4922(3) 0.1481(2) -0.0076(2) 0.0303(10) Uani 1 1 d . . . . .
C02V C 0.4326(3) 0.0841(2) 0.06995(19) 0.0290(10) Uani 1 1 d . . . . .
C02W C 0.0411(3) 0.2540(2) 0.1704(2) 0.0351(11) Uani 1 1 d . . . . .
C02X C 0.2110(3) 0.1375(2) 0.03853(19) 0.0283(9) Uani 1 1 d . . . . .
C03A C 0.3184(3) 0.2170(2) 0.1606(2) 0.0341(11) Uani 1 1 d . . . . .
C03B C 0.3600(3) 0.1540(3) -0.2264(2) 0.0410(12) Uani 1 1 d . . . . .
H03T H 0.3413 0.1696 -0.2582 0.049 Uiso 1 1 calc R U . . .
C03C C 0.1681(3) 0.1964(2) 0.2110(2) 0.0344(11) Uani 1 1 d . . . . .
C03G C 0.0271(3) 0.2193(2) 0.2192(2) 0.0373(12) Uani 1 1 d . . . . .
C03I C -0.0112(3) 0.1936(3) 0.0000(2) 0.0367(11) Uani 1 1 d . . . . .
H03U H -0.0200 0.2071 0.0397 0.044 Uiso 1 1 calc R U . . .
H03V H -0.0099 0.1493 -0.0006 0.044 Uiso 1 1 calc R U . . .
C03L C 0.4139(4) 0.1079(2) -0.1331(2) 0.0380(12) Uani 1 1 d . . . . .
H03X H 0.4321 0.0919 -0.1012 0.046 Uiso 1 1 calc R U . . .
C03O C 0.4300(3) 0.4219(2) 0.0356(2) 0.0369(11) Uani 1 1 d . . . . .
H03Y H 0.4696 0.3906 0.0263 0.044 Uiso 1 1 calc R U . . .
C03Q C 0.6888(4) 0.0249(3) 0.0298(3) 0.0512(15) Uani 1 1 d . . . . .
H03Z H 0.7087 -0.0161 0.0176 0.061 Uiso 1 1 calc R U . . .
HL H 0.6875 0.0280 0.0707 0.061 Uiso 1 1 calc R U . . .
C03R C 0.0906(4) 0.1890(2) 0.2392(2) 0.0373(12) Uani 1 1 d . . . . .
C03T C 0.2974(4) 0.4598(2) 0.0385(2) 0.0402(12) Uani 1 1 d . . . . .
H03 H 0.2459 0.4547 0.0321 0.048 Uiso 1 1 calc R U . . .
C03U C 0.3034(3) 0.0393(2) 0.1328(2) 0.0337(10) Uani 1 1 d . . . . .
C03X C 0.1266(4) 0.1109(3) 0.2993(3) 0.0484(14) Uani 1 1 d . . . . .
H4 H 0.1667 0.1298 0.3163 0.058 Uiso 1 1 calc R U . . .
HM H 0.1535 0.0907 0.2640 0.058 Uiso 1 1 calc R U . . .
C03Y C 0.3613(4) -0.1219(3) 0.2225(3) 0.0455(13) Uani 1 1 d . . . . .
H5 H 0.3767 -0.0805 0.2265 0.055 Uiso 1 1 calc R U . . .
HN H 0.3795 -0.1341 0.1826 0.055 Uiso 1 1 calc R U . . .
C03Z C 0.3956(3) 0.2293(3) 0.1352(2) 0.0380(12) Uani 1 1 d . . . . .
C04C C 0.1638(4) 0.2761(3) -0.1826(2) 0.0449(13) Uani 1 1 d . . . . .
H04 H 0.1586 0.2575 -0.2186 0.054 Uiso 1 1 calc R U . . .
HO H 0.2135 0.2970 -0.1892 0.054 Uiso 1 1 calc R U . . .
C04D C 0.0026(4) -0.0269(3) 0.1445(3) 0.0467(14) Uani 1 1 d . . . . .
H6 H 0.0121 -0.0683 0.1571 0.056 Uiso 1 1 calc R U . . .
HP H 0.0377 -0.0214 0.1076 0.056 Uiso 1 1 calc R U . . .
C04E C 0.4124(4) 0.0714(3) -0.1791(3) 0.0469(14) Uani 1 1 d . . . . .
H7 H 0.4303 0.0305 -0.1790 0.056 Uiso 1 1 calc R U . . .
C04G C 0.6065(4) 0.0351(3) 0.0193(3) 0.0449(13) Uani 1 1 d . . . . .
H8 H 0.6075 0.0379 -0.0217 0.054 Uiso 1 1 calc R U . . .
HQ H 0.5746 0.0012 0.0343 0.054 Uiso 1 1 calc R U . . .
C04H C -0.0935(4) 0.4483(3) 0.0067(3) 0.0524(15) Uani 1 1 d . . . . .
H9 H -0.1509 0.4467 0.0205 0.063 Uiso 1 1 calc R U . . .
HR H -0.0774 0.4867 0.0195 0.063 Uiso 1 1 calc R U . . .
C04J C -0.0873(4) 0.1626(3) 0.2481(3) 0.0497(15) Uani 1 1 d . . . . .
H10 H -0.1291 0.1596 0.2820 0.060 Uiso 1 1 calc R U . . .
HS H -0.0489 0.1282 0.2481 0.060 Uiso 1 1 calc R U . . .
C04L C 0.3165(4) 0.5139(3) 0.0591(3) 0.0499(15) Uani 1 1 d . . . . .
H11 H 0.2779 0.5462 0.0663 0.060 Uiso 1 1 calc R U . . .
C04M C 0.4020(4) -0.1633(3) 0.2596(3) 0.0568(16) Uani 1 1 d . . . . .
H12 H 0.4591 -0.1611 0.2483 0.085 Uiso 1 1 calc R U . . .
HT H 0.3876 -0.2045 0.2554 0.085 Uiso 1 1 calc R U . . .
HU H 0.3854 -0.1507 0.2990 0.085 Uiso 1 1 calc R U . . .
C04O C 0.6555(4) 0.2189(3) -0.0935(3) 0.0555(16) Uani 1 1 d . . . . .
H13 H 0.6804 0.1794 -0.1071 0.067 Uiso 1 1 calc R U . . .
HV H 0.6788 0.2305 -0.0611 0.067 Uiso 1 1 calc R U . . .
C04P C 0.5700(4) 0.2113(3) -0.0725(3) 0.0491(14) Uani 1 1 d . . . . .
H14 H 0.5447 0.2482 -0.0528 0.059 Uiso 1 1 calc R U . . .
HW H 0.5437 0.2034 -0.1043 0.059 Uiso 1 1 calc R U . . .
C04T C -0.1230(4) 0.1595(3) 0.1962(3) 0.0534(16) Uani 1 1 d . . . . .
H15 H -0.1423 0.1189 0.1937 0.064 Uiso 1 1 calc R U . . .
HX H -0.0813 0.1649 0.1627 0.064 Uiso 1 1 calc R U . . .
C04U C 0.4564(4) 0.1811(3) 0.2050(3) 0.0558(16) Uani 1 1 d . . . . .
H16 H 0.4234 0.1461 0.2080 0.067 Uiso 1 1 calc R U . . .
HY H 0.4313 0.2107 0.2341 0.067 Uiso 1 1 calc R U . . .
C04W C -0.0757(4) 0.2188(3) -0.0274(3) 0.0500(14) Uani 1 1 d . . . . .
H17 H -0.0746 0.2630 -0.0281 0.060 Uiso 1 1 calc R U . . .
HZ H -0.1269 0.2083 -0.0048 0.060 Uiso 1 1 calc R U . . .
C04X C 0.2738(4) -0.1232(3) 0.2370(3) 0.0570(17) Uani 1 1 d . . . . .
H18 H 0.2560 -0.1100 0.2766 0.068 Uiso 1 1 calc R U . . .
H51 H 0.2590 -0.1650 0.2343 0.068 Uiso 1 1 calc R U . . .
C04Y C 0.0868(5) 0.0659(3) 0.3389(3) 0.0537(16) Uani 1 1 d . . . . .
H19 H 0.0476 0.0461 0.3216 0.064 Uiso 1 1 calc R U . . .
H52 H 0.0588 0.0861 0.3739 0.064 Uiso 1 1 calc R U . . .
C05D C 0.1487(5) 0.0181(4) 0.3531(4) 0.068(2) Uani 1 1 d . . . . .
H20 H 0.1837 0.0041 0.3178 0.082 Uiso 1 1 calc R U . . .
H53 H 0.1815 0.0367 0.3768 0.082 Uiso 1 1 calc R U . . .
C05F C 0.2810(6) 0.4540(4) -0.1794(3) 0.074(2) Uani 1 1 d . . . . .
H21 H 0.2892 0.4137 -0.1970 0.088 Uiso 1 1 calc R U . . .
H54 H 0.3303 0.4638 -0.1676 0.088 Uiso 1 1 calc R U . . .
C05I C -0.0832(4) -0.0173(3) 0.1378(3) 0.0597(17) Uani 1 1 d . . . . .
H22 H -0.1179 -0.0205 0.1751 0.072 Uiso 1 1 calc R U . . .
H55 H -0.0917 0.0236 0.1234 0.072 Uiso 1 1 calc R U . . .
C05J C 0.6632(6) 0.3251(4) -0.1166(5) 0.081(3) Uani 1 1 d . . . . .
H23 H 0.6921 0.3526 -0.1436 0.121 Uiso 1 1 calc R U . . .
H56 H 0.6814 0.3271 -0.0809 0.121 Uiso 1 1 calc R U . . .
H57 H 0.6068 0.3366 -0.1105 0.121 Uiso 1 1 calc R U . . .
C05K C -0.0687(4) 0.1956(4) -0.0875(3) 0.066(2) Uani 1 1 d . . . . .
H24 H -0.0202 0.2102 -0.1108 0.079 Uiso 1 1 calc R U . . .
H58 H -0.0627 0.1513 -0.0870 0.079 Uiso 1 1 calc R U . . .
C05L C -0.1055(7) -0.0622(4) 0.0980(5) 0.086(3) Uani 1 1 d . . . . .
H25 H -0.0711 -0.0595 0.0610 0.128 Uiso 1 1 calc R U . . .
H59 H -0.1603 -0.0537 0.0943 0.128 Uiso 1 1 calc R U . . .
H60 H -0.0997 -0.1027 0.1129 0.128 Uiso 1 1 calc R U . . .
C05O C 0.5368(6) 0.1617(4) 0.2148(5) 0.093(4) Uani 1 1 d . . . . .
H26 H 0.5724 0.1930 0.1984 0.112 Uiso 1 1 calc R U . . .
H61 H 0.5342 0.1627 0.2559 0.112 Uiso 1 1 calc R U . . .
C05R C -0.1017(6) 0.3925(4) -0.0823(3) 0.075(2) Uani 1 1 d . . . . .
H27 H -0.0925 0.3968 -0.1234 0.112 Uiso 1 1 calc R U . . .
H62 H -0.1576 0.3870 -0.0680 0.112 Uiso 1 1 calc R U . . .
H63 H -0.0704 0.3576 -0.0726 0.112 Uiso 1 1 calc R U . . .
C05T C 0.0909(8) 0.3674(4) -0.2117(5) 0.096(3) Uani 1 1 d . . . . .
H28 H 0.0847 0.3464 -0.2459 0.144 Uiso 1 1 calc R U . . .
H64 H 0.1392 0.3891 -0.2195 0.144 Uiso 1 1 calc R U . . .
H65 H 0.0457 0.3958 -0.1998 0.144 Uiso 1 1 calc R U . . .
C05V C 0.6769(5) 0.2634(4) -0.1393(3) 0.0636(18) Uani 1 1 d . . . . .
H29 H 0.7330 0.2564 -0.1570 0.076 Uiso 1 1 calc R U . . .
H66 H 0.6450 0.2582 -0.1685 0.076 Uiso 1 1 calc R U . . .
C05W C 0.7451(5) 0.0691(4) -0.0006(5) 0.079(3) Uani 1 1 d . . . . .
H30 H 0.7453 0.0667 -0.0414 0.095 Uiso 1 1 calc R U . . .
H67 H 0.7255 0.1101 0.0122 0.095 Uiso 1 1 calc R U . . .
C05Z C -0.2195(7) 0.2047(6) 0.1388(5) 0.104(4) Uani 1 1 d . . . . .
H31 H -0.1778 0.2171 0.1083 0.156 Uiso 1 1 calc R U . . .
H68 H -0.2658 0.2325 0.1413 0.156 Uiso 1 1 calc R U . . .
H69 H -0.2336 0.1642 0.1312 0.156 Uiso 1 1 calc R U . . .
C06B C 0.6446(6) 0.0858(5) 0.2136(6) 0.105(4) Uani 1 1 d . . . . .
H32 H 0.6617 0.0487 0.1924 0.158 Uiso 1 1 calc R U . . .
H70 H 0.6347 0.0773 0.2540 0.158 Uiso 1 1 calc R U . . .
H71 H 0.6858 0.1145 0.2049 0.158 Uiso 1 1 calc R U . . .
C06C C 0.8280(5) 0.0589(5) 0.0086(6) 0.099(4) Uani 1 1 d . . . . .
H33 H 0.8607 0.0893 -0.0116 0.149 Uiso 1 1 calc R U . . .
H72 H 0.8487 0.0190 -0.0055 0.149 Uiso 1 1 calc R U . . .
H73 H 0.8285 0.0616 0.0489 0.149 Uiso 1 1 calc R U . . .
C06E C 0.5699(8) 0.1121(5) 0.1973(11) 0.203(12) Uani 1 1 d . . . . .
H34 H 0.5806 0.1143 0.1557 0.244 Uiso 1 1 calc R U . . .
H74 H 0.5301 0.0820 0.2077 0.244 Uiso 1 1 calc R U . . .
C06G C 0.1110(7) -0.0348(4) 0.3836(6) 0.101(4) Uani 1 1 d . . . . .
H35 H 0.0813 -0.0550 0.3594 0.152 Uiso 1 1 calc R U . . .
H75 H 0.0752 -0.0211 0.4182 0.152 Uiso 1 1 calc R U . . .
H76 H 0.1518 -0.0628 0.3933 0.152 Uiso 1 1 calc R U . . .
C06I C 0.6548(7) 0.3608(9) 0.0954(7) 0.148(7) Uani 1 1 d . . . . .
H36 H 0.6257 0.3998 0.1049 0.178 Uiso 1 1 calc R U . . .
H77 H 0.6560 0.3398 0.1314 0.178 Uiso 1 1 calc R U . . .
C9 C 0.7295(11) 0.3719(12) 0.0718(9) 0.225(13) Uani 1 1 d . . . . .
H9A H 0.7474 0.3458 0.0390 0.337 Uiso 1 1 calc R U . . .
H9B H 0.7635 0.3643 0.0994 0.337 Uiso 1 1 calc R U . . .
H9C H 0.7319 0.4138 0.0600 0.337 Uiso 1 1 calc R U . . .
C017 C 0.1499(3) 0.07522(19) 0.11119(19) 0.0247(9) Uani 1 1 d . . . . .
C022 C 0.1609(3) 0.3689(2) 0.00129(19) 0.0294(10) Uani 1 1 d . . . . .
C026 C 0.3466(3) 0.2905(2) 0.06228(19) 0.0285(9) Uani 1 1 d . . . . .
C028 C 0.2708(3) 0.2753(2) 0.08763(19) 0.0278(9) Uani 1 1 d . . . . .
C029 C 0.3622(3) 0.1912(2) -0.1811(2) 0.0334(10) Uani 1 1 d . . . . .
H029 H 0.3459 0.2324 -0.1822 0.040 Uiso 1 1 calc R U . . .
C031 C 0.3545(3) 0.4137(2) 0.02751(19) 0.0307(10) Uani 1 1 d . . . . .
C033 C 0.1361(3) 0.1523(2) 0.0284(2) 0.0296(10) Uani 1 1 d . . . . .
C034 C 0.4993(3) 0.1057(2) 0.0371(2) 0.0333(11) Uani 1 1 d . . . . .
C035 C 0.2337(3) 0.4084(2) -0.0852(2) 0.0367(11) Uani 1 1 d . . . . .
H37 H 0.2464 0.3682 -0.1025 0.044 Uiso 1 1 calc R U . . .
H78 H 0.2790 0.4204 -0.0694 0.044 Uiso 1 1 calc R U . . .
C036 C 0.1684(3) 0.2280(2) -0.1402(2) 0.0348(11) Uani 1 1 d . . . . .
H38 H 0.1165 0.2107 -0.1286 0.042 Uiso 1 1 calc R U . . .
H79 H 0.2070 0.1956 -0.1567 0.042 Uiso 1 1 calc R U . . .
C038 C 0.4091(3) 0.2675(2) 0.0865(2) 0.0339(11) Uani 1 1 d . . . . .
C039 C 0.2186(3) 0.0970(2) 0.08197(19) 0.0296(10) Uani 1 1 d . . . . .
C040 C 0.4482(4) 0.4752(3) 0.0572(2) 0.0443(13) Uani 1 1 d . . . . .
H040 H 0.4996 0.4803 0.0636 0.053 Uiso 1 1 calc R U . . .
C041 C 0.3910(4) 0.5210(3) 0.0692(3) 0.0477(15) Uani 1 1 d . . . . .
H041 H 0.4029 0.5576 0.0845 0.057 Uiso 1 1 calc R U . . .
C042 C 0.3848(4) 0.0950(3) -0.2251(2) 0.0447(13) Uani 1 1 d . . . . .
H042 H 0.3830 0.0698 -0.2562 0.054 Uiso 1 1 calc R U . . .
C043 C -0.0525(3) 0.3978(3) 0.0338(3) 0.0440(13) Uani 1 1 d . . . . .
H39 H -0.0614 0.4037 0.0750 0.053 Uiso 1 1 calc R U . . .
H80 H -0.0729 0.3589 0.0260 0.053 Uiso 1 1 calc R U . . .
C045 C 0.0218(3) 0.0162(3) 0.1864(2) 0.0404(12) Uani 1 1 d . . . . .
H40 H 0.0120 0.0576 0.1736 0.048 Uiso 1 1 calc R U . . .
H81 H -0.0139 0.0109 0.2230 0.048 Uiso 1 1 calc R U . . .
C048 C 0.2154(4) 0.4535(3) -0.1286(2) 0.0483(15) Uani 1 1 d . . . . .
H41 H 0.1662 0.4436 -0.1406 0.058 Uiso 1 1 calc R U . . .
H82 H 0.2071 0.4939 -0.1114 0.058 Uiso 1 1 calc R U . . .
C050 C -0.0780(5) 0.4479(4) -0.0564(3) 0.0626(19) Uani 1 1 d . . . . .
H42 H -0.0212 0.4523 -0.0704 0.075 Uiso 1 1 calc R U . . .
H83 H -0.1067 0.4831 -0.0693 0.075 Uiso 1 1 calc R U . . .
C051 C 0.0955(5) 0.3219(3) -0.1648(4) 0.0630(18) Uani 1 1 d . . . . .
H43 H 0.1025 0.3431 -0.1304 0.076 Uiso 1 1 calc R U . . .
H84 H 0.0458 0.3012 -0.1558 0.076 Uiso 1 1 calc R U . . .
C052 C 0.2304(5) -0.0844(3) 0.2002(4) 0.063(2) Uani 1 1 d . . . . .
H44 H 0.2482 -0.0960 0.1602 0.076 Uiso 1 1 calc R U . . .
H85 H 0.1732 -0.0897 0.2107 0.076 Uiso 1 1 calc R U . . .
C056 C -0.1904(4) 0.2053(3) 0.1943(4) 0.0628(19) Uani 1 1 d . . . . .
H45 H -0.1729 0.2457 0.2004 0.075 Uiso 1 1 calc R U . . .
H86 H -0.2346 0.1973 0.2254 0.075 Uiso 1 1 calc R U . . .
C058 C 0.5280(4) 0.3117(4) 0.0977(3) 0.0602(18) Uani 1 1 d . . . . .
H46 H 0.5352 0.2864 0.1302 0.072 Uiso 1 1 calc R U . . .
H87 H 0.4994 0.3497 0.1120 0.072 Uiso 1 1 calc R U . . .
C061 C -0.1359(6) 0.2132(6) -0.1150(5) 0.100(4) Uani 1 1 d . . . . .
H47 H -0.1234 0.2008 -0.1546 0.151 Uiso 1 1 calc R U . . .
H88 H -0.1459 0.2567 -0.1125 0.151 Uiso 1 1 calc R U . . .
H89 H -0.1828 0.1936 -0.0959 0.151 Uiso 1 1 calc R U . . .
C062 C 0.6063(5) 0.3238(5) 0.0616(5) 0.083(3) Uani 1 1 d . . . . .
H48 H 0.5982 0.3462 0.0276 0.100 Uiso 1 1 calc R U . . .
H90 H 0.6356 0.2854 0.0493 0.100 Uiso 1 1 calc R U . . .
C067 C 0.2612(8) 0.5006(5) -0.2230(4) 0.108(4) Uani 1 1 d . . . . .
H49 H 0.3064 0.5027 -0.2541 0.161 Uiso 1 1 calc R U . . .
H91 H 0.2493 0.5399 -0.2048 0.161 Uiso 1 1 calc R U . . .
H92 H 0.2155 0.4885 -0.2376 0.161 Uiso 1 1 calc R U . . .
N05E N 0.8241(6) 0.0318(4) 0.2757(4) 0.106(3) Uani 1 1 d . . . . .
C05N C 0.7670(5) 0.0383(3) 0.3089(3) 0.065(2) Uani 1 1 d . . . . .
C05U C 0.6970(6) 0.0468(5) 0.3499(4) 0.089(3) Uani 1 1 d . . . . .
H50 H 0.6522 0.0350 0.3341 0.134 Uiso 1 1 calc R U . . .
H93 H 0.6892 0.0890 0.3611 0.134 Uiso 1 1 calc R U . . .
H94 H 0.7011 0.0221 0.3829 0.134 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd01 Cl0B 2.3227(11) . ?
Pd01 Cl0I 2.3280(11) . ?
Pd01 P00E 2.2702(11) . ?
Pd01 P00F 2.2719(12) . ?
Se03 C02Q 1.932(5) . ?
Se03 C020 1.949(5) . ?
Se04 C01I 1.920(5) . ?
Se04 C02K 1.943(5) . ?
Se07 C01P 1.922(6) . ?
Se07 C02Y 1.960(5) . ?
Se09 C02M 1.948(5) . ?
Se09 C03J 1.947(6) . ?
P00E C01S 1.859(5) . ?
P00E C018 1.835(4) . ?
P00E C019 1.857(5) . ?
P00F C01G 1.850(5) . ?
P00F C02L 1.862(5) . ?
P00F C02N 1.818(5) . ?
O00J C01X 1.362(6) . ?
O00J C030 1.450(6) . ?
O00L C01R 1.360(6) . ?
O00L C046 1.441(6) . ?
O00N C03M 1.452(6) . ?
O00N C024 1.361(6) . ?
O00P C02I 1.366(6) . ?
O00P C03K 1.442(6) . ?
O00Q C01O 1.354(6) . ?
O00Q C03H 1.435(6) . ?
O00R C04Q 1.442(8) . ?
O00R C027 1.374(6) . ?
O00T C02A 1.357(6) . ?
O00T C03P 1.432(6) . ?
O00V C03D 1.368(6) . ?
O00V C04S 1.412(8) . ?
O00W C05P 1.404(9) . ?
O00W C021 1.354(6) . ?
O00Z C025 1.371(6) . ?
O00Z C044 1.432(7) . ?
O014 C02R 1.371(6) . ?
O014 C053 1.397(8) . ?
O015 C06D 1.413(11) . ?
O015 C032 1.366(6) . ?
C01B C01E 1.408(7) . ?
C01B C01I 1.384(6) . ?
C01B C01J 1.382(7) . ?
C01D C01H 1.398(7) . ?
C01D C01Q 1.419(7) . ?
C01D C019 1.395(7) . ?
C01E C01Z 1.396(7) . ?
C01E C02K 1.386(7) . ?
C01F C01Q 1.393(7) . ?
C01F C02C 1.408(7) . ?
C01F C02M 1.387(7) . ?
C01G C01J 1.388(6) . ?
C01G C01X 1.418(7) . ?
C01H C02D 1.407(7) . ?
C01H C020 1.401(7) . ?
C01I C027 1.402(7) . ?
C01J C01W 1.429(6) . ?
C01O C02A 1.452(7) . ?
C01O C019 1.407(7) . ?
C01P C01Z 1.379(7) . ?
C01P C02R 1.396(8) . ?
C01Q C01S 1.389(7) . ?
C01R C01S 1.400(7) . ?
C01R C032 1.440(7) . ?
C01W C02L 1.382(7) . ?
C01W C02S 1.380(7) . ?
C01X C027 1.426(7) . ?
C01Z C02S 1.406(7) . ?
C02A C020 1.397(7) . ?
C02C C02D 1.387(7) . ?
C02C C03J 1.385(7) . ?
C02D C02Q 1.387(7) . ?
C02I C02Q 1.386(7) . ?
C02I C03D 1.425(8) . ?
C02K C021 1.407(7) . ?
C02L C024 1.404(7) . ?
C02M C032 1.391(7) . ?
C02N C03E 1.378(8) . ?
C02N C03N 1.384(7) . ?
C02R C021 1.438(8) . ?
C02S C02Y 1.403(7) . ?
C02Y C025 1.387(8) . ?
C02Z H02Z 0.9500 . ?
C02Z C04F 1.394(7) . ?
C02Z C018 1.389(7) . ?
C03D C03J 1.402(7) . ?
C03E H03E 0.9500 . ?
C03E C04A 1.395(8) . ?
C03F H03F 0.9500 . ?
C03F C03W 1.383(8) . ?
C03F C023 1.398(7) . ?
C03H H03A 0.9900 . ?
C03H H03B 0.9900 . ?
C03H C049 1.517(7) . ?
C03K H03C 0.9900 . ?
C03K H03D 0.9900 . ?
C03K C03V 1.511(8) . ?
C03M H03G 0.9900 . ?
C03M H03H 0.9900 . ?
C03M C057 1.508(9) . ?
C03N H03N 0.9500 . ?
C03N C047 1.397(8) . ?
C03P H03I 0.9900 . ?
C03P H03J 0.9900 . ?
C03P C04R 1.516(8) . ?
C03S H03K 0.9900 . ?
C03S H03L 0.9900 . ?
C03S C030 1.503(7) . ?
C03S C054 1.518(10) . ?
C03V H03M 0.9900 . ?
C03V H03O 0.9900 . ?
C03V C04I 1.513(9) . ?
C03W H03W 0.9500 . ?
C03W C04F 1.375(9) . ?
C04A H04A 0.9500 . ?
C04A C04V 1.378(10) . ?
C04B H04B 0.9800 . ?
C04B H04C 0.9800 . ?
C04B H04D 0.9800 . ?
C04B C04N 1.508(8) . ?
C04F H04F 0.9500 . ?
C04I H04E 0.9900 . ?
C04I H04G 0.9900 . ?
C04I C04K 1.518(9) . ?
C04K H04H 0.9800 . ?
C04K H04I 0.9800 . ?
C04K H04J 0.9800 . ?
C04N H04K 0.9900 . ?
C04N H04L 0.9900 . ?
C04N C037 1.497(8) . ?
C04Q H04M 0.9900 . ?
C04Q H04N 0.9900 . ?
C04Q C069 1.523(10) . ?
C04R H04O 0.9900 . ?
C04R H04P 0.9900 . ?
C04R C05Q 1.449(11) . ?
C04S H04Q 0.9900 . ?
C04S H04R 0.9900 . ?
C04S C05C 1.623(12) . ?
C04V H04V 0.9500 . ?
C04V C047 1.366(10) . ?
C04Z H04S 0.9900 . ?
C04Z H04T 0.9900 . ?
C04Z C05B 1.493(11) . ?
C04Z C044 1.533(9) . ?
C05A H05A 0.9900 . ?
C05A H05B 0.9900 . ?
C05A C06F 1.423(13) . ?
C05A C053 1.539(11) . ?
C05B H05C 0.9900 . ?
C05B H05D 0.9900 . ?
C05B C05X 1.452(11) . ?
C05C H05E 0.9900 . ?
C05C H05F 0.9900 . ?
C05C C060 1.417(13) . ?
C05G H05G 0.9900 . ?
C05G H05H 0.9900 . ?
C05G C05P 1.510(9) . ?
C05G C064 1.502(14) . ?
C05H H05I 0.9800 . ?
C05H H05J 0.9800 . ?
C05H H05K 0.9800 . ?
C05H C060 1.453(14) . ?
C05M H05L 0.9900 . ?
C05M H05M 0.9900 . ?
C05M C057 1.506(10) . ?
C05M C068 1.525(13) . ?
C05P H05N 0.9900 . ?
C05P H05O 0.9900 . ?
C05Q H05P 0.9900 . ?
C05Q H05Q 0.9900 . ?
C05Q C066 1.544(11) . ?
C05S H05R 0.9800 . ?
C05S H05S 0.9800 . ?
C05S H05T 0.9800 . ?
C05S C054 1.522(12) . ?
C05X H05U 0.9800 . ?
C05X H05V 0.9800 . ?
C05X H05W 0.9800 . ?
C05Y H05X 0.9800 . ?
C05Y H05Y 0.9800 . ?
C05Y H 0.9800 . ?
C05Y C059 1.536(10) . ?
C06A H06A 0.9900 . ?
C06A H06B 0.9900 . ?
C06A C06H 1.497(18) . ?
C06A C055 1.586(17) . ?
C06D H06C 0.9900 . ?
C06D H06D 0.9900 . ?
C06D C055 1.438(13) . ?
C06F H06E 0.9900 . ?
C06F H06F 0.9900 . ?
C06F C06K 1.553(15) . ?
C06H H06G 0.9800 . ?
C06H H06H 0.9800 . ?
C06H H06I 0.9800 . ?
C06J H06J 0.9900 . ?
C06J H06K 0.9900 . ?
C06J C065 1.763(13) . ?
C06J C069 1.495(11) . ?
C06K H06L 0.9800 . ?
C06K H06M 0.9800 . ?
C06K H06N 0.9800 . ?
C018 C023 1.393(7) . ?
C023 H023 0.9500 . ?
C024 C025 1.450(7) . ?
C030 H03P 0.9900 . ?
C030 H03Q 0.9900 . ?
C037 H03R 0.9900 . ?
C037 H03S 0.9900 . ?
C037 C046 1.477(8) . ?
C044 H04U 0.9900 . ?
C044 H04W 0.9900 . ?
C046 H04X 0.9900 . ?
C046 H04Y 0.9900 . ?
C047 H047 0.9500 . ?
C049 H04Z 0.9900 . ?
C049 HA 0.9900 . ?
C049 C059 1.491(9) . ?
C053 H05Z 0.9900 . ?
C053 HB 0.9900 . ?
C054 H05 0.9900 . ?
C054 HC 0.9900 . ?
C055 H1 0.9900 . ?
C055 HD 0.9900 . ?
C057 H2 0.9900 . ?
C057 HE 0.9900 . ?
C059 H3 0.9900 . ?
C059 HF 0.9900 . ?
C060 H06O 0.9900 . ?
C060 H06P 0.9900 . ?
C063 H06Q 0.9800 . ?
C063 H06R 0.9800 . ?
C063 H06S 0.9800 . ?
C063 C064 1.535(12) . ?
C064 H06T 0.9900 . ?
C064 H06U 0.9900 . ?
C065 H06V 0.9800 . ?
C065 H06W 0.9800 . ?
C065 H06X 0.9800 . ?
C066 H06Y 0.9800 . ?
C066 HG 0.9800 . ?
C066 HH 0.9800 . ?
C068 H06Z 0.9800 . ?
C068 HI 0.9800 . ?
C068 HJ 0.9800 . ?
C069 H06 0.9900 . ?
C069 HK 0.9900 . ?
Pd02 Cl0D 2.3258(11) . ?
Pd02 Cl0H 2.3345(12) . ?
Pd02 P00C 2.2727(11) . ?
Pd02 P1 2.2811(11) . ?
Se0A C03A 1.937(5) . ?
Se0A C03C 1.950(6) . ?
Se05 C017 1.894(5) . ?
Se05 C033 1.937(5) . ?
Se06 C02V 1.946(5) . ?
Se06 C03U 1.932(6) . ?
Se08 C02E 1.957(5) . ?
Se08 C02W 1.933(6) . ?
P00C C01K 1.826(5) . ?
P00C C01M 1.856(5) . ?
P00C C02F 1.868(5) . ?
P1 C02J 1.858(5) . ?
P1 C026 1.848(5) . ?
P1 C031 1.820(5) . ?
O00K C01C 1.375(6) . ?
O00K C036 1.452(6) . ?
O00M C01N 1.356(6) . ?
O00M C03I 1.433(6) . ?
O00O C022 1.353(6) . ?
O00O C035 1.442(6) . ?
O00S C02O 1.363(7) . ?
O00S C043 1.416(7) . ?
O00U C038 1.370(6) . ?
O00U C058 1.464(8) . ?
O00X C02U 1.349(6) . ?
O00X C04P 1.398(7) . ?
O00Y C03G 1.382(6) . ?
O00Y C04J 1.452(7) . ?
O010 C04G 1.441(6) . ?
O010 C034 1.368(6) . ?
O011 C02P 1.377(6) . ?
O011 C052 1.453(8) . ?
O012 C03R 1.366(6) . ?
O012 C03X 1.454(8) . ?
O013 C02B 1.369(6) . ?
O013 C045 1.442(7) . ?
O016 C03Z 1.359(7) . ?
O016 C04U 1.402(8) . ?
C01A C01Y 1.375(7) . ?
C01A C02J 1.410(7) . ?
C01A C028 1.416(7) . ?
C01C C01M 1.378(7) . ?
C01C C01N 1.450(6) . ?
C01K C03L 1.395(7) . ?
C01K C029 1.395(7) . ?
C01L C01U 1.414(7) . ?
C01L C01V 1.378(7) . ?
C01L C02F 1.400(6) . ?
C01M C01U 1.380(7) . ?
C01N C033 1.408(7) . ?
C01T C01Y 1.425(7) . ?
C01T C02G 1.380(8) . ?
C01T C02W 1.376(7) . ?
C01U C02X 1.403(6) . ?
C01V C02H 1.415(7) . ?
C01V C02V 1.385(7) . ?
C01Y C02E 1.387(7) . ?
C02B C02P 1.429(8) . ?
C02B C017 1.468(7) . ?
C02E C02O 1.408(7) . ?
C02F C02U 1.403(7) . ?
C02G C02T 1.419(7) . ?
C02G C03C 1.383(7) . ?
C02H C03U 1.383(7) . ?
C02H C039 1.382(7) . ?
C02J C022 1.404(7) . ?
C02O C022 1.430(7) . ?
C02P C03U 1.385(7) . ?
C02T C03A 1.398(8) . ?
C02T C028 1.379(7) . ?
C02U C034 1.455(8) . ?
C02V C034 1.382(7) . ?
C02W C03G 1.398(7) . ?
C02X C033 1.392(7) . ?
C02X C039 1.405(7) . ?
C03A C03Z 1.405(8) . ?
C03B H03T 0.9500 . ?
C03B C029 1.387(7) . ?
C03B C042 1.367(9) . ?
C03C C03R 1.405(8) . ?
C03G C03R 1.425(9) . ?
C03I H03U 0.9900 . ?
C03I H03V 0.9900 . ?
C03I C04W 1.493(8) . ?
C03L H03X 0.9500 . ?
C03L C04E 1.390(7) . ?
C03O H03Y 0.9500 . ?
C03O C031 1.386(8) . ?
C03O C040 1.381(7) . ?
C03Q H03Z 0.9900 . ?
C03Q HL 0.9900 . ?
C03Q C04G 1.504(9) . ?
C03Q C05W 1.515(11) . ?
C03T H03 0.9500 . ?
C03T C04L 1.393(8) . ?
C03T C031 1.381(8) . ?
C03X H4 0.9900 . ?
C03X HM 0.9900 . ?
C03X C04Y 1.490(8) . ?
C03Y H5 0.9900 . ?
C03Y HN 0.9900 . ?
C03Y C04M 1.525(9) . ?
C03Y C04X 1.495(10) . ?
C03Z C038 1.442(8) . ?
C04C H04 0.9900 . ?
C04C HO 0.9900 . ?
C04C C036 1.492(8) . ?
C04C C051 1.521(10) . ?
C04D H6 0.9900 . ?
C04D HP 0.9900 . ?
C04D C05I 1.533(10) . ?
C04D C045 1.498(9) . ?
C04E H7 0.9500 . ?
C04E C042 1.386(9) . ?
C04G H8 0.9900 . ?
C04G HQ 0.9900 . ?
C04H H9 0.9900 . ?
C04H HR 0.9900 . ?
C04H C043 1.516(9) . ?
C04H C050 1.499(10) . ?
C04J H10 0.9900 . ?
C04J HS 0.9900 . ?
C04J C04T 1.508(10) . ?
C04L H11 0.9500 . ?
C04L C041 1.379(10) . ?
C04M H12 0.9800 . ?
C04M HT 0.9800 . ?
C04M HU 0.9800 . ?
C04O H13 0.9900 . ?
C04O HV 0.9900 . ?
C04O C04P 1.493(9) . ?
C04O C05V 1.494(10) . ?
C04P H14 0.9900 . ?
C04P HW 0.9900 . ?
C04T H15 0.9900 . ?
C04T HX 0.9900 . ?
C04T C056 1.520(10) . ?
C04U H16 0.9900 . ?
C04U HY 0.9900 . ?
C04U C05O 1.499(11) . ?
C04W H17 0.9900 . ?
C04W HZ 0.9900 . ?
C04W C05K 1.527(10) . ?
C04X H18 0.9900 . ?
C04X H51 0.9900 . ?
C04X C052 1.513(9) . ?
C04Y H19 0.9900 . ?
C04Y H52 0.9900 . ?
C04Y C05D 1.559(11) . ?
C05D H20 0.9900 . ?
C05D H53 0.9900 . ?
C05D C06G 1.505(12) . ?
C05F H21 0.9900 . ?
C05F H54 0.9900 . ?
C05F C048 1.507(9) . ?
C05F C067 1.550(11) . ?
C05I H22 0.9900 . ?
C05I H55 0.9900 . ?
C05I C05L 1.512(11) . ?
C05J H23 0.9800 . ?
C05J H56 0.9800 . ?
C05J H57 0.9800 . ?
C05J C05V 1.478(11) . ?
C05K H24 0.9900 . ?
C05K H58 0.9900 . ?
C05K C061 1.485(11) . ?
C05L H25 0.9800 . ?
C05L H59 0.9800 . ?
C05L H60 0.9800 . ?
C05O H26 0.9900 . ?
C05O H61 0.9900 . ?
C05O C06E 1.257(15) . ?
C05R H27 0.9800 . ?
C05R H62 0.9800 . ?
C05R H63 0.9800 . ?
C05R C050 1.505(12) . ?
C05T H28 0.9800 . ?
C05T H64 0.9800 . ?
C05T H65 0.9800 . ?
C05T C051 1.533(11) . ?
C05V H29 0.9900 . ?
C05V H66 0.9900 . ?
C05W H30 0.9900 . ?
C05W H67 0.9900 . ?
C05W C06C 1.503(13) . ?
C05Z H31 0.9800 . ?
C05Z H68 0.9800 . ?
C05Z H69 0.9800 . ?
C05Z C056 1.524(14) . ?
C06B H32 0.9800 . ?
C06B H70 0.9800 . ?
C06B H71 0.9800 . ?
C06B C06E 1.515(14) . ?
C06C H33 0.9800 . ?
C06C H72 0.9800 . ?
C06C H73 0.9800 . ?
C06E H34 0.9900 . ?
C06E H74 0.9900 . ?
C06G H35 0.9800 . ?
C06G H75 0.9800 . ?
C06G H76 0.9800 . ?
C06I H36 0.9900 . ?
C06I H77 0.9900 . ?
C06I C9 1.349(19) . ?
C06I C062 1.555(16) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C017 C039 1.377(6) . ?
C026 C028 1.400(7) . ?
C026 C038 1.402(7) . ?
C029 H029 0.9500 . ?
C035 H37 0.9900 . ?
C035 H78 0.9900 . ?
C035 C048 1.517(8) . ?
C036 H38 0.9900 . ?
C036 H79 0.9900 . ?
C040 H040 0.9500 . ?
C040 C041 1.377(10) . ?
C041 H041 0.9500 . ?
C042 H042 0.9500 . ?
C043 H39 0.9900 . ?
C043 H80 0.9900 . ?
C045 H40 0.9900 . ?
C045 H81 0.9900 . ?
C048 H41 0.9900 . ?
C048 H82 0.9900 . ?
C050 H42 0.9900 . ?
C050 H83 0.9900 . ?
C051 H43 0.9900 . ?
C051 H84 0.9900 . ?
C052 H44 0.9900 . ?
C052 H85 0.9900 . ?
C056 H45 0.9900 . ?
C056 H86 0.9900 . ?
C058 H46 0.9900 . ?
C058 H87 0.9900 . ?
C058 C062 1.506(11) . ?
C061 H47 0.9800 . ?
C061 H88 0.9800 . ?
C061 H89 0.9800 . ?
C062 H48 0.9900 . ?
C062 H90 0.9900 . ?
C067 H49 0.9800 . ?
C067 H91 0.9800 . ?
C067 H92 0.9800 . ?
N05E C05N 1.154(11) . ?
C05N C05U 1.418(11) . ?
C05U H50 0.9800 . ?
C05U H93 0.9800 . ?
C05U H94 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl0B Pd01 Cl0I 88.04(4) . . ?
P00E Pd01 Cl0B 90.70(4) . . ?
P00E Pd01 Cl0I 175.37(5) . . ?
P00E Pd01 P00F 93.37(4) . . ?
P00F Pd01 Cl0B 173.11(4) . . ?
P00F Pd01 Cl0I 87.47(4) . . ?
C02Q Se03 C020 88.9(2) . . ?
C01I Se04 C02K 88.3(2) . . ?
C01P Se07 C02Y 89.0(2) . . ?
C03J Se09 C02M 89.0(2) . . ?
C01S P00E Pd01 119.23(15) . . ?
C018 P00E Pd01 121.26(15) . . ?
C018 P00E C01S 98.7(2) . . ?
C018 P00E C019 104.3(2) . . ?
C019 P00E Pd01 114.76(14) . . ?
C019 P00E C01S 94.2(2) . . ?
C01G P00F Pd01 109.39(15) . . ?
C01G P00F C02L 92.4(2) . . ?
C02L P00F Pd01 125.10(15) . . ?
C02N P00F Pd01 118.59(17) . . ?
C02N P00F C01G 107.1(2) . . ?
C02N P00F C02L 100.4(2) . . ?
C01X O00J C030 114.6(4) . . ?
C01R O00L C046 118.0(4) . . ?
C024 O00N C03M 114.5(4) . . ?
C02I O00P C03K 113.2(4) . . ?
C01O O00Q C03H 118.9(4) . . ?
C027 O00R C04Q 115.9(5) . . ?
C02A O00T C03P 118.6(4) . . ?
C03D O00V C04S 116.3(4) . . ?
C021 O00W C05P 118.1(4) . . ?
C025 O00Z C044 116.9(4) . . ?
C02R O014 C053 116.9(5) . . ?
C032 O015 C06D 120.6(6) . . ?
C01I C01B C01E 117.0(5) . . ?
C01J C01B C01E 121.1(4) . . ?
C01J C01B C01I 121.5(4) . . ?
C01H C01D C01Q 118.8(4) . . ?
C019 C01D C01H 123.2(4) . . ?
C019 C01D C01Q 118.0(4) . . ?
C01Z C01E C01B 118.8(5) . . ?
C02K C01E C01B 118.2(5) . . ?
C02K C01E C01Z 122.7(5) . . ?
C01Q C01F C02C 120.2(5) . . ?
C02M C01F C01Q 121.6(5) . . ?
C02M C01F C02C 118.1(4) . . ?
C01J C01G P00F 107.0(3) . . ?
C01J C01G C01X 116.1(4) . . ?
C01X C01G P00F 136.9(4) . . ?
C01D C01H C02D 120.5(4) . . ?
C01D C01H C020 121.7(4) . . ?
C020 C01H C02D 117.7(4) . . ?
C01B C01I Se04 109.0(3) . . ?
C01B C01I C027 117.4(4) . . ?
C027 C01I Se04 133.5(4) . . ?
C01B C01J C01G 123.3(4) . . ?
C01B C01J C01W 119.7(4) . . ?
C01G C01J C01W 116.7(4) . . ?
O00Q C01O C02A 111.0(4) . . ?
O00Q C01O C019 127.1(4) . . ?
C019 C01O C02A 121.9(4) . . ?
C01Z C01P Se07 108.0(4) . . ?
C01Z C01P C02R 118.8(5) . . ?
C02R C01P Se07 133.1(4) . . ?
C01F C01Q C01D 120.3(4) . . ?
C01S C01Q C01D 117.8(4) . . ?
C01S C01Q C01F 121.8(4) . . ?
O00L C01R C01S 125.2(4) . . ?
O00L C01R C032 113.8(4) . . ?
C01S C01R C032 120.9(4) . . ?
C01Q C01S P00E 105.0(3) . . ?
C01Q C01S C01R 117.4(4) . . ?
C01R C01S P00E 137.2(4) . . ?
C02L C01W C01J 116.9(4) . . ?
C02S C01W C01J 119.4(4) . . ?
C02S C01W C02L 123.3(4) . . ?
O00J C01X C01G 121.2(4) . . ?
O00J C01X C027 118.3(4) . . ?
C01G C01X C027 120.5(4) . . ?
C01E C01Z C02S 120.6(4) . . ?
C01P C01Z C01E 120.6(5) . . ?
C01P C01Z C02S 118.5(5) . . ?
O00T C02A C01O 113.4(4) . . ?
O00T C02A C020 126.3(4) . . ?
C020 C02A C01O 120.3(4) . . ?
C02D C02C C01F 119.7(4) . . ?
C03J C02C C01F 118.9(5) . . ?
C03J C02C C02D 121.5(5) . . ?
C02C C02D C01H 120.4(4) . . ?
C02Q C02D C01H 118.4(5) . . ?
C02Q C02D C02C 121.2(5) . . ?
O00P C02I C02Q 119.1(5) . . ?
O00P C02I C03D 120.3(4) . . ?
C02Q C02I C03D 120.7(5) . . ?
C01E C02K Se04 107.5(4) . . ?
C01E C02K C021 117.7(5) . . ?
C021 C02K Se04 134.4(4) . . ?
C01W C02L P00F 106.8(3) . . ?
C01W C02L C024 116.8(4) . . ?
C024 C02L P00F 136.0(4) . . ?
C01F C02M Se09 107.1(4) . . ?
C01F C02M C032 118.3(4) . . ?
C032 C02M Se09 134.6(4) . . ?
C03E C02N P00F 121.4(4) . . ?
C03E C02N C03N 119.6(5) . . ?
C03N C02N P00F 118.8(4) . . ?
C02D C02Q Se03 107.8(4) . . ?
C02I C02Q Se03 133.6(4) . . ?
C02I C02Q C02D 118.5(5) . . ?
O014 C02R C01P 120.7(5) . . ?
O014 C02R C021 118.5(5) . . ?
C01P C02R C021 120.7(5) . . ?
C01W C02S C01Z 120.4(4) . . ?
C01W C02S C02Y 121.4(5) . . ?
C02Y C02S C01Z 118.0(4) . . ?
C02S C02Y Se07 106.3(4) . . ?
C025 C02Y Se07 136.3(4) . . ?
C025 C02Y C02S 117.3(5) . . ?
C04F C02Z H02Z 120.1 . . ?
C018 C02Z H02Z 120.1 . . ?
C018 C02Z C04F 119.7(5) . . ?
O00V C03D C02I 117.6(5) . . ?
O00V C03D C03J 122.6(5) . . ?
C03J C03D C02I 119.7(5) . . ?
C02N C03E H03E 120.1 . . ?
C02N C03E C04A 119.8(5) . . ?
C04A C03E H03E 120.1 . . ?
C03W C03F H03F 120.4 . . ?
C03W C03F C023 119.2(5) . . ?
C023 C03F H03F 120.4 . . ?
O00Q C03H H03A 110.5 . . ?
O00Q C03H H03B 110.5 . . ?
O00Q C03H C049 106.3(4) . . ?
H03A C03H H03B 108.7 . . ?
C049 C03H H03A 110.5 . . ?
C049 C03H H03B 110.5 . . ?
C02C C03J Se09 106.9(4) . . ?
C02C C03J C03D 118.4(5) . . ?
C03D C03J Se09 134.7(4) . . ?
O00P C03K H03C 110.1 . . ?
O00P C03K H03D 110.1 . . ?
O00P C03K C03V 108.1(4) . . ?
H03C C03K H03D 108.4 . . ?
C03V C03K H03C 110.1 . . ?
C03V C03K H03D 110.1 . . ?
O00N C03M H03G 110.1 . . ?
O00N C03M H03H 110.1 . . ?
O00N C03M C057 107.8(5) . . ?
H03G C03M H03H 108.5 . . ?
C057 C03M H03G 110.1 . . ?
C057 C03M H03H 110.1 . . ?
C02N C03N H03N 119.9 . . ?
C02N C03N C047 120.3(6) . . ?
C047 C03N H03N 119.9 . . ?
O00T C03P H03I 109.9 . . ?
O00T C03P H03J 109.9 . . ?
O00T C03P C04R 108.8(5) . . ?
H03I C03P H03J 108.3 . . ?
C04R C03P H03I 109.9 . . ?
C04R C03P H03J 109.9 . . ?
H03K C03S H03L 107.7 . . ?
C030 C03S H03K 108.8 . . ?
C030 C03S H03L 108.8 . . ?
C030 C03S C054 113.7(5) . . ?
C054 C03S H03K 108.8 . . ?
C054 C03S H03L 108.8 . . ?
C03K C03V H03M 108.9 . . ?
C03K C03V H03O 108.9 . . ?
C03K C03V C04I 113.6(5) . . ?
H03M C03V H03O 107.7 . . ?
C04I C03V H03M 108.9 . . ?
C04I C03V H03O 108.9 . . ?
C03F C03W H03W 119.4 . . ?
C04F C03W C03F 121.2(5) . . ?
C04F C03W H03W 119.4 . . ?
C03E C04A H04A 119.9 . . ?
C04V C04A C03E 120.1(6) . . ?
C04V C04A H04A 119.9 . . ?
H04B C04B H04C 109.5 . . ?
H04B C04B H04D 109.5 . . ?
H04C C04B H04D 109.5 . . ?
C04N C04B H04B 109.5 . . ?
C04N C04B H04C 109.5 . . ?
C04N C04B H04D 109.5 . . ?
C02Z C04F H04F 120.1 . . ?
C03W C04F C02Z 119.9(5) . . ?
C03W C04F H04F 120.1 . . ?
C03V C04I H04E 109.1 . . ?
C03V C04I H04G 109.1 . . ?
C03V C04I C04K 112.7(5) . . ?
H04E C04I H04G 107.8 . . ?
C04K C04I H04E 109.1 . . ?
C04K C04I H04G 109.1 . . ?
C04I C04K H04H 109.5 . . ?
C04I C04K H04I 109.5 . . ?
C04I C04K H04J 109.5 . . ?
H04H C04K H04I 109.5 . . ?
H04H C04K H04J 109.5 . . ?
H04I C04K H04J 109.5 . . ?
C04B C04N H04K 108.9 . . ?
C04B C04N H04L 108.9 . . ?
H04K C04N H04L 107.7 . . ?
C037 C04N C04B 113.5(5) . . ?
C037 C04N H04K 108.9 . . ?
C037 C04N H04L 108.9 . . ?
O00R C04Q H04M 110.1 . . ?
O00R C04Q H04N 110.1 . . ?
O00R C04Q C069 108.1(8) . . ?
H04M C04Q H04N 108.4 . . ?
C069 C04Q H04M 110.1 . . ?
C069 C04Q H04N 110.1 . . ?
C03P C04R H04O 108.6 . . ?
C03P C04R H04P 108.6 . . ?
H04O C04R H04P 107.5 . . ?
C05Q C04R C03P 114.9(6) . . ?
C05Q C04R H04O 108.6 . . ?
C05Q C04R H04P 108.6 . . ?
O00V C04S H04Q 110.1 . . ?
O00V C04S H04R 110.1 . . ?
O00V C04S C05C 108.1(7) . . ?
H04Q C04S H04R 108.4 . . ?
C05C C04S H04Q 110.1 . . ?
C05C C04S H04R 110.1 . . ?
C04A C04V H04V 119.8 . . ?
C047 C04V C04A 120.4(5) . . ?
C047 C04V H04V 119.8 . . ?
H04S C04Z H04T 107.3 . . ?
C05B C04Z H04S 108.1 . . ?
C05B C04Z H04T 108.1 . . ?
C05B C04Z C044 116.7(6) . . ?
C044 C04Z H04S 108.1 . . ?
C044 C04Z H04T 108.1 . . ?
H05A C05A H05B 107.7 . . ?
C06F C05A H05A 108.8 . . ?
C06F C05A H05B 108.8 . . ?
C06F C05A C053 113.6(9) . . ?
C053 C05A H05A 108.8 . . ?
C053 C05A H05B 108.8 . . ?
C04Z C05B H05C 109.2 . . ?
C04Z C05B H05D 109.2 . . ?
H05C C05B H05D 107.9 . . ?
C05X C05B C04Z 111.8(7) . . ?
C05X C05B H05C 109.2 . . ?
C05X C05B H05D 109.2 . . ?
C04S C05C H05E 109.0 . . ?
C04S C05C H05F 109.0 . . ?
H05E C05C H05F 107.8 . . ?
C060 C05C C04S 112.7(8) . . ?
C060 C05C H05E 109.0 . . ?
C060 C05C H05F 109.0 . . ?
H05G C05G H05H 107.6 . . ?
C05P C05G H05G 108.6 . . ?
C05P C05G H05H 108.6 . . ?
C064 C05G H05G 108.6 . . ?
C064 C05G H05H 108.6 . . ?
C064 C05G C05P 114.5(8) . . ?
H05I C05H H05J 109.5 . . ?
H05I C05H H05K 109.5 . . ?
H05J C05H H05K 109.5 . . ?
C060 C05H H05I 109.5 . . ?
C060 C05H H05J 109.5 . . ?
C060 C05H H05K 109.5 . . ?
H05L C05M H05M 107.8 . . ?
C057 C05M H05L 109.1 . . ?
C057 C05M H05M 109.1 . . ?
C057 C05M C068 112.6(8) . . ?
C068 C05M H05L 109.1 . . ?
C068 C05M H05M 109.1 . . ?
O00W C05P C05G 108.5(6) . . ?
O00W C05P H05N 110.0 . . ?
O00W C05P H05O 110.0 . . ?
C05G C05P H05N 110.0 . . ?
C05G C05P H05O 110.0 . . ?
H05N C05P H05O 108.4 . . ?
C04R C05Q H05P 109.4 . . ?
C04R C05Q H05Q 109.4 . . ?
C04R C05Q C066 111.0(7) . . ?
H05P C05Q H05Q 108.0 . . ?
C066 C05Q H05P 109.4 . . ?
C066 C05Q H05Q 109.4 . . ?
H05R C05S H05S 109.5 . . ?
H05R C05S H05T 109.5 . . ?
H05S C05S H05T 109.5 . . ?
C054 C05S H05R 109.5 . . ?
C054 C05S H05S 109.5 . . ?
C054 C05S H05T 109.5 . . ?
C05B C05X H05U 109.5 . . ?
C05B C05X H05V 109.5 . . ?
C05B C05X H05W 109.5 . . ?
H05U C05X H05V 109.5 . . ?
H05U C05X H05W 109.5 . . ?
H05V C05X H05W 109.5 . . ?
H05X C05Y H05Y 109.5 . . ?
H05X C05Y H 109.5 . . ?
H05Y C05Y H 109.5 . . ?
C059 C05Y H05X 109.5 . . ?
C059 C05Y H05Y 109.5 . . ?
C059 C05Y H 109.5 . . ?
H06A C06A H06B 108.0 . . ?
C06H C06A H06A 109.3 . . ?
C06H C06A H06B 109.3 . . ?
C06H C06A C055 111.6(9) . . ?
C055 C06A H06A 109.3 . . ?
C055 C06A H06B 109.3 . . ?
O015 C06D H06C 108.9 . . ?
O015 C06D H06D 108.9 . . ?
O015 C06D C055 113.6(9) . . ?
H06C C06D H06D 107.7 . . ?
C055 C06D H06C 108.9 . . ?
C055 C06D H06D 108.9 . . ?
C05A C06F H06E 109.8 . . ?
C05A C06F H06F 109.8 . . ?
C05A C06F C06K 109.3(11) . . ?
H06E C06F H06F 108.3 . . ?
C06K C06F H06E 109.8 . . ?
C06K C06F H06F 109.8 . . ?
C06A C06H H06G 109.5 . . ?
C06A C06H H06H 109.5 . . ?
C06A C06H H06I 109.5 . . ?
H06G C06H H06H 109.5 . . ?
H06G C06H H06I 109.5 . . ?
H06H C06H H06I 109.5 . . ?
H06J C06J H06K 109.0 . . ?
C065 C06J H06J 111.0 . . ?
C065 C06J H06K 111.0 . . ?
C069 C06J H06J 111.0 . . ?
C069 C06J H06K 111.0 . . ?
C069 C06J C065 103.8(9) . . ?
C06F C06K H06L 109.5 . . ?
C06F C06K H06M 109.5 . . ?
C06F C06K H06N 109.5 . . ?
H06L C06K H06M 109.5 . . ?
H06L C06K H06N 109.5 . . ?
H06M C06K H06N 109.5 . . ?
C02Z C018 P00E 119.8(4) . . ?
C02Z C018 C023 120.0(4) . . ?
C023 C018 P00E 119.8(4) . . ?
C01D C019 P00E 104.8(3) . . ?
C01D C019 C01O 115.6(4) . . ?
C01O C019 P00E 139.5(4) . . ?
C01H C020 Se03 107.1(3) . . ?
C02A C020 Se03 135.6(4) . . ?
C02A C020 C01H 117.2(4) . . ?
O00W C021 C02K 125.2(5) . . ?
O00W C021 C02R 115.2(4) . . ?
C02K C021 C02R 119.5(5) . . ?
C03F C023 H023 120.0 . . ?
C018 C023 C03F 119.9(5) . . ?
C018 C023 H023 120.0 . . ?
O00N C024 C02L 120.5(4) . . ?
O00N C024 C025 119.2(4) . . ?
C02L C024 C025 120.2(5) . . ?
O00Z C025 C02Y 126.1(5) . . ?
O00Z C025 C024 113.0(4) . . ?
C02Y C025 C024 120.9(4) . . ?
O00R C027 C01I 120.3(4) . . ?
O00R C027 C01X 118.6(4) . . ?
C01I C027 C01X 121.0(4) . . ?
O00J C030 C03S 108.1(5) . . ?
O00J C030 H03P 110.1 . . ?
O00J C030 H03Q 110.1 . . ?
C03S C030 H03P 110.1 . . ?
C03S C030 H03Q 110.1 . . ?
H03P C030 H03Q 108.4 . . ?
O015 C032 C01R 116.9(4) . . ?
O015 C032 C02M 123.2(4) . . ?
C02M C032 C01R 119.9(5) . . ?
C04N C037 H03R 108.8 . . ?
C04N C037 H03S 108.8 . . ?
H03R C037 H03S 107.7 . . ?
C046 C037 C04N 113.9(5) . . ?
C046 C037 H03R 108.8 . . ?
C046 C037 H03S 108.8 . . ?
O00Z C044 C04Z 109.3(5) . . ?
O00Z C044 H04U 109.8 . . ?
O00Z C044 H04W 109.8 . . ?
C04Z C044 H04U 109.8 . . ?
C04Z C044 H04W 109.8 . . ?
H04U C044 H04W 108.3 . . ?
O00L C046 C037 110.4(5) . . ?
O00L C046 H04X 109.6 . . ?
O00L C046 H04Y 109.6 . . ?
C037 C046 H04X 109.6 . . ?
C037 C046 H04Y 109.6 . . ?
H04X C046 H04Y 108.1 . . ?
C03N C047 H047 120.1 . . ?
C04V C047 C03N 119.7(6) . . ?
C04V C047 H047 120.1 . . ?
C03H C049 H04Z 108.9 . . ?
C03H C049 HA 108.9 . . ?
H04Z C049 HA 107.7 . . ?
C059 C049 C03H 113.2(5) . . ?
C059 C049 H04Z 108.9 . . ?
C059 C049 HA 108.9 . . ?
O014 C053 C05A 107.3(6) . . ?
O014 C053 H05Z 110.3 . . ?
O014 C053 HB 110.3 . . ?
C05A C053 H05Z 110.3 . . ?
C05A C053 HB 110.3 . . ?
H05Z C053 HB 108.5 . . ?
C03S C054 C05S 113.5(7) . . ?
C03S C054 H05 108.9 . . ?
C03S C054 HC 108.9 . . ?
C05S C054 H05 108.9 . . ?
C05S C054 HC 108.9 . . ?
H05 C054 HC 107.7 . . ?
C06A C055 H1 109.9 . . ?
C06A C055 HD 109.9 . . ?
C06D C055 C06A 109.0(9) . . ?
C06D C055 H1 109.9 . . ?
C06D C055 HD 109.9 . . ?
H1 C055 HD 108.3 . . ?
C03M C057 H2 109.4 . . ?
C03M C057 HE 109.4 . . ?
C05M C057 C03M 111.3(6) . . ?
C05M C057 H2 109.4 . . ?
C05M C057 HE 109.4 . . ?
H2 C057 HE 108.0 . . ?
C05Y C059 H3 109.4 . . ?
C05Y C059 HF 109.4 . . ?
C049 C059 C05Y 111.0(7) . . ?
C049 C059 H3 109.4 . . ?
C049 C059 HF 109.4 . . ?
H3 C059 HF 108.0 . . ?
C05C C060 C05H 113.3(10) . . ?
C05C C060 H06O 108.9 . . ?
C05C C060 H06P 108.9 . . ?
C05H C060 H06O 108.9 . . ?
C05H C060 H06P 108.9 . . ?
H06O C060 H06P 107.7 . . ?
H06Q C063 H06R 109.5 . . ?
H06Q C063 H06S 109.5 . . ?
H06R C063 H06S 109.5 . . ?
C064 C063 H06Q 109.5 . . ?
C064 C063 H06R 109.5 . . ?
C064 C063 H06S 109.5 . . ?
C05G C064 C063 110.9(8) . . ?
C05G C064 H06T 109.5 . . ?
C05G C064 H06U 109.5 . . ?
C063 C064 H06T 109.5 . . ?
C063 C064 H06U 109.5 . . ?
H06T C064 H06U 108.0 . . ?
C06J C065 H06V 109.5 . . ?
C06J C065 H06W 109.5 . . ?
C06J C065 H06X 109.5 . . ?
H06V C065 H06W 109.5 . . ?
H06V C065 H06X 109.5 . . ?
H06W C065 H06X 109.5 . . ?
C05Q C066 H06Y 109.5 . . ?
C05Q C066 HG 109.5 . . ?
C05Q C066 HH 109.5 . . ?
H06Y C066 HG 109.5 . . ?
H06Y C066 HH 109.5 . . ?
HG C066 HH 109.5 . . ?
C05M C068 H06Z 109.5 . . ?
C05M C068 HI 109.5 . . ?
C05M C068 HJ 109.5 . . ?
H06Z C068 HI 109.5 . . ?
H06Z C068 HJ 109.5 . . ?
HI C068 HJ 109.5 . . ?
C04Q C069 H06 113.4 . . ?
C04Q C069 HK 113.4 . . ?
C06J C069 C04Q 91.2(8) . . ?
C06J C069 H06 113.4 . . ?
C06J C069 HK 113.4 . . ?
H06 C069 HK 110.7 . . ?
Cl0D Pd02 Cl0H 86.94(4) . . ?
P00C Pd02 Cl0D 89.83(4) . . ?
P00C Pd02 Cl0H 176.73(4) . . ?
P00C Pd02 P1 93.26(4) . . ?
P1 Pd02 Cl0D 176.41(4) . . ?
P1 Pd02 Cl0H 89.98(4) . . ?
C03A Se0A C03C 88.9(2) . . ?
C017 Se05 C033 88.6(2) . . ?
C03U Se06 C02V 88.1(2) . . ?
C02W Se08 C02E 88.5(2) . . ?
C01K P00C Pd02 117.26(16) . . ?
C01K P00C C01M 100.0(2) . . ?
C01K P00C C02F 105.1(2) . . ?
C01M P00C Pd02 117.03(15) . . ?
C01M P00C C02F 93.2(2) . . ?
C02F P00C Pd02 120.05(15) . . ?
C02J P1 Pd02 121.43(15) . . ?
C026 P1 Pd02 115.92(15) . . ?
C026 P1 C02J 93.7(2) . . ?
C031 P1 Pd02 115.09(15) . . ?
C031 P1 C02J 103.9(2) . . ?
C031 P1 C026 103.5(2) . . ?
C01C O00K C036 115.2(4) . . ?
C01N O00M C03I 118.4(4) . . ?
C022 O00O C035 119.9(4) . . ?
C02O O00S C043 120.7(4) . . ?
C038 O00U C058 115.6(4) . . ?
C02U O00X C04P 120.0(5) . . ?
C03G O00Y C04J 116.1(4) . . ?
C034 O010 C04G 113.5(4) . . ?
C02P O011 C052 115.3(5) . . ?
C03R O012 C03X 116.8(4) . . ?
C02B O013 C045 119.6(4) . . ?
C03Z O016 C04U 119.3(5) . . ?
C01Y C01A C02J 123.0(5) . . ?
C01Y C01A C028 119.6(4) . . ?
C02J C01A C028 117.2(4) . . ?
O00K C01C C01M 120.0(4) . . ?
O00K C01C C01N 118.2(4) . . ?
C01M C01C C01N 121.7(4) . . ?
C03L C01K P00C 120.8(4) . . ?
C03L C01K C029 119.8(5) . . ?
C029 C01K P00C 118.9(4) . . ?
C01V C01L C01U 118.9(4) . . ?
C01V C01L C02F 123.2(5) . . ?
C02F C01L C01U 117.9(4) . . ?
C01C C01M P00C 135.8(4) . . ?
C01C C01M C01U 117.7(4) . . ?
C01U C01M P00C 106.3(4) . . ?
O00M C01N C01C 114.5(4) . . ?
O00M C01N C033 126.4(4) . . ?
C033 C01N C01C 119.1(4) . . ?
C02G C01T C01Y 120.5(5) . . ?
C02W C01T C01Y 118.1(5) . . ?
C02W C01T C02G 121.2(5) . . ?
C01M C01U C01L 117.5(4) . . ?
C01M C01U C02X 121.9(5) . . ?
C02X C01U C01L 120.5(4) . . ?
C01L C01V C02H 120.7(5) . . ?
C01L C01V C02V 121.9(5) . . ?
C02V C01V C02H 117.4(4) . . ?
C01A C01Y C01T 119.8(5) . . ?
C01A C01Y C02E 122.4(4) . . ?
C02E C01Y C01T 117.6(4) . . ?
O013 C02B C02P 113.3(4) . . ?
O013 C02B C017 126.3(5) . . ?
C02P C02B C017 120.3(4) . . ?
C01Y C02E Se08 107.4(3) . . ?
C01Y C02E C02O 116.7(4) . . ?
C02O C02E Se08 135.7(4) . . ?
C01L C02F P00C 105.0(4) . . ?
C01L C02F C02U 115.5(4) . . ?
C02U C02F P00C 139.4(4) . . ?
C01T C02G C02T 119.4(5) . . ?
C01T C02G C03C 122.1(5) . . ?
C03C C02G C02T 118.4(5) . . ?
C03U C02H C01V 117.8(5) . . ?
C039 C02H C01V 120.6(4) . . ?
C039 C02H C03U 121.6(5) . . ?
C01A C02J P1 105.6(4) . . ?
C022 C02J P1 138.8(4) . . ?
C022 C02J C01A 115.3(4) . . ?
O00S C02O C02E 126.7(5) . . ?
O00S C02O C022 112.7(4) . . ?
C02E C02O C022 120.7(5) . . ?
O011 C02P C02B 119.8(5) . . ?
O011 C02P C03U 119.1(5) . . ?
C03U C02P C02B 121.0(5) . . ?
C03A C02T C02G 117.5(5) . . ?
C028 C02T C02G 119.9(5) . . ?
C028 C02T C03A 122.4(5) . . ?
O00X C02U C02F 127.5(5) . . ?
O00X C02U C034 111.1(4) . . ?
C02F C02U C034 121.4(4) . . ?
C01V C02V Se06 108.2(3) . . ?
C034 C02V Se06 133.8(4) . . ?
C034 C02V C01V 118.0(5) . . ?
C01T C02W Se08 108.3(4) . . ?
C01T C02W C03G 118.4(5) . . ?
C03G C02W Se08 133.2(4) . . ?
C01U C02X C039 119.9(5) . . ?
C033 C02X C01U 121.6(4) . . ?
C033 C02X C039 118.4(4) . . ?
C02T C03A Se0A 107.7(4) . . ?
C02T C03A C03Z 117.6(5) . . ?
C03Z C03A Se0A 134.8(4) . . ?
C029 C03B H03T 120.0 . . ?
C042 C03B H03T 120.0 . . ?
C042 C03B C029 119.9(5) . . ?
C02G C03C Se0A 107.4(4) . . ?
C02G C03C C03R 118.1(5) . . ?
C03R C03C Se0A 134.4(4) . . ?
O00Y C03G C02W 119.9(5) . . ?
O00Y C03G C03R 119.4(5) . . ?
C02W C03G C03R 120.6(5) . . ?
O00M C03I H03U 110.1 . . ?
O00M C03I H03V 110.1 . . ?
O00M C03I C04W 108.1(5) . . ?
H03U C03I H03V 108.4 . . ?
C04W C03I H03U 110.1 . . ?
C04W C03I H03V 110.1 . . ?
C01K C03L H03X 120.2 . . ?
C04E C03L C01K 119.6(5) . . ?
C04E C03L H03X 120.2 . . ?
C031 C03O H03Y 119.7 . . ?
C040 C03O H03Y 119.7 . . ?
C040 C03O C031 120.6(6) . . ?
H03Z C03Q HL 107.7 . . ?
C04G C03Q H03Z 108.9 . . ?
C04G C03Q HL 108.9 . . ?
C04G C03Q C05W 113.2(6) . . ?
C05W C03Q H03Z 108.9 . . ?
C05W C03Q HL 108.9 . . ?
O012 C03R C03C 125.5(5) . . ?
O012 C03R C03G 115.0(5) . . ?
C03C C03R C03G 119.4(5) . . ?
C04L C03T H03 120.5 . . ?
C031 C03T H03 120.5 . . ?
C031 C03T C04L 119.0(6) . . ?
C02H C03U Se06 108.5(4) . . ?
C02H C03U C02P 118.2(5) . . ?
C02P C03U Se06 133.3(4) . . ?
O012 C03X H4 109.6 . . ?
O012 C03X HM 109.6 . . ?
O012 C03X C04Y 110.1(5) . . ?
H4 C03X HM 108.2 . . ?
C04Y C03X H4 109.6 . . ?
C04Y C03X HM 109.6 . . ?
H5 C03Y HN 107.8 . . ?
C04M C03Y H5 109.1 . . ?
C04M C03Y HN 109.1 . . ?
C04X C03Y H5 109.1 . . ?
C04X C03Y HN 109.1 . . ?
C04X C03Y C04M 112.5(6) . . ?
O016 C03Z C03A 125.5(5) . . ?
O016 C03Z C038 114.7(5) . . ?
C03A C03Z C038 119.8(5) . . ?
H04 C04C HO 107.7 . . ?
C036 C04C H04 108.9 . . ?
C036 C04C HO 108.9 . . ?
C036 C04C C051 113.5(5) . . ?
C051 C04C H04 108.9 . . ?
C051 C04C HO 108.9 . . ?
H6 C04D HP 108.0 . . ?
C05I C04D H6 109.4 . . ?
C05I C04D HP 109.4 . . ?
C045 C04D H6 109.4 . . ?
C045 C04D HP 109.4 . . ?
C045 C04D C05I 111.2(5) . . ?
C03L C04E H7 120.2 . . ?
C042 C04E C03L 119.7(5) . . ?
C042 C04E H7 120.2 . . ?
O010 C04G C03Q 108.4(5) . . ?
O010 C04G H8 110.0 . . ?
O010 C04G HQ 110.0 . . ?
C03Q C04G H8 110.0 . . ?
C03Q C04G HQ 110.0 . . ?
H8 C04G HQ 108.4 . . ?
H9 C04H HR 107.4 . . ?
C043 C04H H9 108.4 . . ?
C043 C04H HR 108.4 . . ?
C050 C04H H9 108.4 . . ?
C050 C04H HR 108.4 . . ?
C050 C04H C043 115.7(5) . . ?
O00Y C04J H10 109.2 . . ?
O00Y C04J HS 109.2 . . ?
O00Y C04J C04T 111.8(5) . . ?
H10 C04J HS 107.9 . . ?
C04T C04J H10 109.2 . . ?
C04T C04J HS 109.2 . . ?
C03T C04L H11 119.8 . . ?
C041 C04L C03T 120.5(6) . . ?
C041 C04L H11 119.8 . . ?
C03Y C04M H12 109.5 . . ?
C03Y C04M HT 109.5 . . ?
C03Y C04M HU 109.5 . . ?
H12 C04M HT 109.5 . . ?
H12 C04M HU 109.5 . . ?
HT C04M HU 109.5 . . ?
H13 C04O HV 107.3 . . ?
C04P C04O H13 108.1 . . ?
C04P C04O HV 108.1 . . ?
C04P C04O C05V 117.0(7) . . ?
C05V C04O H13 108.1 . . ?
C05V C04O HV 108.1 . . ?
O00X C04P C04O 107.3(5) . . ?
O00X C04P H14 110.3 . . ?
O00X C04P HW 110.3 . . ?
C04O C04P H14 110.3 . . ?
C04O C04P HW 110.3 . . ?
H14 C04P HW 108.5 . . ?
C04J C04T H15 108.6 . . ?
C04J C04T HX 108.6 . . ?
C04J C04T C056 114.8(6) . . ?
H15 C04T HX 107.5 . . ?
C056 C04T H15 108.6 . . ?
C056 C04T HX 108.6 . . ?
O016 C04U H16 109.7 . . ?
O016 C04U HY 109.7 . . ?
O016 C04U C05O 110.0(8) . . ?
H16 C04U HY 108.2 . . ?
C05O C04U H16 109.7 . . ?
C05O C04U HY 109.7 . . ?
C03I C04W H17 109.1 . . ?
C03I C04W HZ 109.1 . . ?
C03I C04W C05K 112.4(6) . . ?
H17 C04W HZ 107.9 . . ?
C05K C04W H17 109.1 . . ?
C05K C04W HZ 109.1 . . ?
C03Y C04X H18 108.6 . . ?
C03Y C04X H51 108.6 . . ?
C03Y C04X C052 114.8(6) . . ?
H18 C04X H51 107.5 . . ?
C052 C04X H18 108.6 . . ?
C052 C04X H51 108.6 . . ?
C03X C04Y H19 109.7 . . ?
C03X C04Y H52 109.7 . . ?
C03X C04Y C05D 109.8(6) . . ?
H19 C04Y H52 108.2 . . ?
C05D C04Y H19 109.7 . . ?
C05D C04Y H52 109.7 . . ?
C04Y C05D H20 109.2 . . ?
C04Y C05D H53 109.2 . . ?
H20 C05D H53 107.9 . . ?
C06G C05D C04Y 112.2(7) . . ?
C06G C05D H20 109.2 . . ?
C06G C05D H53 109.2 . . ?
H21 C05F H54 108.1 . . ?
C048 C05F H21 109.5 . . ?
C048 C05F H54 109.5 . . ?
C048 C05F C067 110.7(7) . . ?
C067 C05F H21 109.5 . . ?
C067 C05F H54 109.5 . . ?
C04D C05I H22 109.1 . . ?
C04D C05I H55 109.1 . . ?
H22 C05I H55 107.8 . . ?
C05L C05I C04D 112.5(7) . . ?
C05L C05I H22 109.1 . . ?
C05L C05I H55 109.1 . . ?
H23 C05J H56 109.5 . . ?
H23 C05J H57 109.5 . . ?
H56 C05J H57 109.5 . . ?
C05V C05J H23 109.5 . . ?
C05V C05J H56 109.5 . . ?
C05V C05J H57 109.5 . . ?
C04W C05K H24 108.5 . . ?
C04W C05K H58 108.5 . . ?
H24 C05K H58 107.5 . . ?
C061 C05K C04W 115.3(8) . . ?
C061 C05K H24 108.5 . . ?
C061 C05K H58 108.5 . . ?
C05I C05L H25 109.5 . . ?
C05I C05L H59 109.5 . . ?
C05I C05L H60 109.5 . . ?
H25 C05L H59 109.5 . . ?
H25 C05L H60 109.5 . . ?
H59 C05L H60 109.5 . . ?
C04U C05O H26 106.9 . . ?
C04U C05O H61 106.9 . . ?
H26 C05O H61 106.7 . . ?
C06E C05O C04U 121.9(9) . . ?
C06E C05O H26 106.9 . . ?
C06E C05O H61 106.9 . . ?
H27 C05R H62 109.5 . . ?
H27 C05R H63 109.5 . . ?
H62 C05R H63 109.5 . . ?
C050 C05R H27 109.5 . . ?
C050 C05R H62 109.5 . . ?
C050 C05R H63 109.5 . . ?
H28 C05T H64 109.5 . . ?
H28 C05T H65 109.5 . . ?
H64 C05T H65 109.5 . . ?
C051 C05T H28 109.5 . . ?
C051 C05T H64 109.5 . . ?
C051 C05T H65 109.5 . . ?
C04O C05V H29 109.5 . . ?
C04O C05V H66 109.5 . . ?
C05J C05V C04O 110.7(7) . . ?
C05J C05V H29 109.5 . . ?
C05J C05V H66 109.5 . . ?
H29 C05V H66 108.1 . . ?
C03Q C05W H30 108.8 . . ?
C03Q C05W H67 108.8 . . ?
H30 C05W H67 107.7 . . ?
C06C C05W C03Q 113.9(8) . . ?
C06C C05W H30 108.8 . . ?
C06C C05W H67 108.8 . . ?
H31 C05Z H68 109.5 . . ?
H31 C05Z H69 109.5 . . ?
H68 C05Z H69 109.5 . . ?
C056 C05Z H31 109.5 . . ?
C056 C05Z H68 109.5 . . ?
C056 C05Z H69 109.5 . . ?
H32 C06B H70 109.5 . . ?
H32 C06B H71 109.5 . . ?
H70 C06B H71 109.5 . . ?
C06E C06B H32 109.5 . . ?
C06E C06B H70 109.5 . . ?
C06E C06B H71 109.5 . . ?
C05W C06C H33 109.5 . . ?
C05W C06C H72 109.5 . . ?
C05W C06C H73 109.5 . . ?
H33 C06C H72 109.5 . . ?
H33 C06C H73 109.5 . . ?
H72 C06C H73 109.5 . . ?
C05O C06E C06B 124.2(12) . . ?
C05O C06E H34 106.3 . . ?
C05O C06E H74 106.3 . . ?
C06B C06E H34 106.3 . . ?
C06B C06E H74 106.3 . . ?
H34 C06E H74 106.4 . . ?
C05D C06G H35 109.5 . . ?
C05D C06G H75 109.5 . . ?
C05D C06G H76 109.5 . . ?
H35 C06G H75 109.5 . . ?
H35 C06G H76 109.5 . . ?
H75 C06G H76 109.5 . . ?
H36 C06I H77 107.0 . . ?
C9 C06I H36 107.6 . . ?
C9 C06I H77 107.6 . . ?
C9 C06I C062 118.9(18) . . ?
C062 C06I H36 107.6 . . ?
C062 C06I H77 107.6 . . ?
C06I C9 H9A 109.5 . . ?
C06I C9 H9B 109.5 . . ?
C06I C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C02B C017 Se05 135.6(3) . . ?
C039 C017 Se05 109.9(4) . . ?
C039 C017 C02B 114.5(4) . . ?
O00O C022 C02J 126.0(4) . . ?
O00O C022 C02O 112.1(4) . . ?
C02J C022 C02O 121.8(4) . . ?
C028 C026 P1 106.2(4) . . ?
C028 C026 C038 117.3(5) . . ?
C038 C026 P1 136.5(4) . . ?
C02T C028 C01A 120.7(4) . . ?
C02T C028 C026 121.7(5) . . ?
C026 C028 C01A 117.3(4) . . ?
C01K C029 H029 120.0 . . ?
C03B C029 C01K 119.9(5) . . ?
C03B C029 H029 120.0 . . ?
C03O C031 P1 117.4(4) . . ?
C03T C031 P1 122.5(4) . . ?
C03T C031 C03O 120.1(5) . . ?
C01N C033 Se05 135.4(4) . . ?
C02X C033 Se05 106.8(3) . . ?
C02X C033 C01N 117.8(4) . . ?
O010 C034 C02U 118.4(5) . . ?
O010 C034 C02V 121.5(5) . . ?
C02V C034 C02U 120.0(5) . . ?
O00O C035 H37 110.5 . . ?
O00O C035 H78 110.5 . . ?
O00O C035 C048 106.3(5) . . ?
H37 C035 H78 108.7 . . ?
C048 C035 H37 110.5 . . ?
C048 C035 H78 110.5 . . ?
O00K C036 C04C 108.1(4) . . ?
O00K C036 H38 110.1 . . ?
O00K C036 H79 110.1 . . ?
C04C C036 H38 110.1 . . ?
C04C C036 H79 110.1 . . ?
H38 C036 H79 108.4 . . ?
O00U C038 C03Z 120.3(5) . . ?
O00U C038 C026 118.5(5) . . ?
C026 C038 C03Z 121.1(5) . . ?
C02H C039 C02X 119.4(4) . . ?
C017 C039 C02H 124.4(5) . . ?
C017 C039 C02X 116.2(5) . . ?
C03O C040 H040 120.3 . . ?
C041 C040 C03O 119.5(6) . . ?
C041 C040 H040 120.3 . . ?
C04L C041 H041 119.9 . . ?
C040 C041 C04L 120.3(5) . . ?
C040 C041 H041 119.9 . . ?
C03B C042 C04E 121.0(5) . . ?
C03B C042 H042 119.5 . . ?
C04E C042 H042 119.5 . . ?
O00S C043 C04H 106.9(5) . . ?
O00S C043 H39 110.3 . . ?
O00S C043 H80 110.3 . . ?
C04H C043 H39 110.3 . . ?
C04H C043 H80 110.3 . . ?
H39 C043 H80 108.6 . . ?
O013 C045 C04D 113.2(5) . . ?
O013 C045 H40 108.9 . . ?
O013 C045 H81 108.9 . . ?
C04D C045 H40 108.9 . . ?
C04D C045 H81 108.9 . . ?
H40 C045 H81 107.8 . . ?
C05F C048 C035 111.6(6) . . ?
C05F C048 H41 109.3 . . ?
C05F C048 H82 109.3 . . ?
C035 C048 H41 109.3 . . ?
C035 C048 H82 109.3 . . ?
H41 C048 H82 108.0 . . ?
C04H C050 C05R 114.6(7) . . ?
C04H C050 H42 108.6 . . ?
C04H C050 H83 108.6 . . ?
C05R C050 H42 108.6 . . ?
C05R C050 H83 108.6 . . ?
H42 C050 H83 107.6 . . ?
C04C C051 C05T 110.8(7) . . ?
C04C C051 H43 109.5 . . ?
C04C C051 H84 109.5 . . ?
C05T C051 H43 109.5 . . ?
C05T C051 H84 109.5 . . ?
H43 C051 H84 108.1 . . ?
O011 C052 C04X 108.1(6) . . ?
O011 C052 H44 110.1 . . ?
O011 C052 H85 110.1 . . ?
C04X C052 H44 110.1 . . ?
C04X C052 H85 110.1 . . ?
H44 C052 H85 108.4 . . ?
C04T C056 C05Z 113.2(7) . . ?
C04T C056 H45 108.9 . . ?
C04T C056 H86 108.9 . . ?
C05Z C056 H45 108.9 . . ?
C05Z C056 H86 108.9 . . ?
H45 C056 H86 107.7 . . ?
O00U C058 H46 110.4 . . ?
O00U C058 H87 110.4 . . ?
O00U C058 C062 106.6(6) . . ?
H46 C058 H87 108.6 . . ?
C062 C058 H46 110.4 . . ?
C062 C058 H87 110.4 . . ?
C05K C061 H47 109.5 . . ?
C05K C061 H88 109.5 . . ?
C05K C061 H89 109.5 . . ?
H47 C061 H88 109.5 . . ?
H47 C061 H89 109.5 . . ?
H88 C061 H89 109.5 . . ?
C06I C062 H48 109.7 . . ?
C06I C062 H90 109.7 . . ?
C058 C062 C06I 110.0(9) . . ?
C058 C062 H48 109.7 . . ?
C058 C062 H90 109.7 . . ?
H48 C062 H90 108.2 . . ?
C05F C067 H49 109.5 . . ?
C05F C067 H91 109.5 . . ?
C05F C067 H92 109.5 . . ?
H49 C067 H91 109.5 . . ?
H49 C067 H92 109.5 . . ?
H91 C067 H92 109.5 . . ?
N05E C05N C05U 179.5(12) . . ?
C05N C05U H50 109.5 . . ?
C05N C05U H93 109.5 . . ?
C05N C05U H94 109.5 . . ?
H50 C05U H93 109.5 . . ?
H50 C05U H94 109.5 . . ?
H93 C05U H94 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pd01 P00E C01S C01Q -126.6(3) . . . . ?
Pd01 P00E C01S C01R 61.9(5) . . . . ?
Pd01 P00E C018 C02Z 135.1(3) . . . . ?
Pd01 P00E C018 C023 -51.3(4) . . . . ?
Pd01 P00E C019 C01D 129.2(3) . . . . ?
Pd01 P00E C019 C01O -54.9(6) . . . . ?
Pd01 P00F C01G C01J -124.7(3) . . . . ?
Pd01 P00F C01G C01X 54.3(5) . . . . ?
Pd01 P00F C02L C01W 112.6(3) . . . . ?
Pd01 P00F C02L C024 -75.6(5) . . . . ?
Pd01 P00F C02N C03E 34.9(5) . . . . ?
Pd01 P00F C02N C03N -149.4(4) . . . . ?
Se04 C01I C027 O00R 3.3(7) . . . . ?
Se04 C01I C027 C01X -173.9(4) . . . . ?
Se04 C02K C021 O00W -8.3(8) . . . . ?
Se04 C02K C021 C02R 168.9(4) . . . . ?
Se07 C01P C01Z C01E 175.9(4) . . . . ?
Se07 C01P C01Z C02S 2.5(5) . . . . ?
Se07 C01P C02R O014 -0.3(8) . . . . ?
Se07 C01P C02R C021 -176.0(4) . . . . ?
Se07 C02Y C025 O00Z -5.7(8) . . . . ?
Se07 C02Y C025 C024 173.1(4) . . . . ?
Se09 C02M C032 O015 0.9(8) . . . . ?
Se09 C02M C032 C01R -177.2(4) . . . . ?
P00E C018 C023 C03F -173.1(4) . . . . ?
P00F C01G C01J C01B -177.0(4) . . . . ?
P00F C01G C01J C01W -3.8(5) . . . . ?
P00F C01G C01X O00J -6.3(8) . . . . ?
P00F C01G C01X C027 175.7(4) . . . . ?
P00F C02L C024 O00N 8.8(7) . . . . ?
P00F C02L C024 C025 -174.7(4) . . . . ?
P00F C02N C03E C04A 175.1(5) . . . . ?
P00F C02N C03N C047 -175.9(5) . . . . ?
O00J C01X C027 O00R 7.5(6) . . . . ?
O00J C01X C027 C01I -175.2(4) . . . . ?
O00L C01R C01S P00E -8.9(8) . . . . ?
O00L C01R C01S C01Q -179.6(4) . . . . ?
O00L C01R C032 O015 0.7(6) . . . . ?
O00L C01R C032 C02M 178.9(4) . . . . ?
O00N C03M C057 C05M 177.5(6) . . . . ?
O00N C024 C025 O00Z -0.4(6) . . . . ?
O00N C024 C025 C02Y -179.3(4) . . . . ?
O00P C02I C02Q Se03 4.4(7) . . . . ?
O00P C02I C02Q C02D -177.3(4) . . . . ?
O00P C02I C03D O00V -6.9(7) . . . . ?
O00P C02I C03D C03J 176.4(4) . . . . ?
O00P C03K C03V C04I -69.0(6) . . . . ?
O00Q C01O C02A O00T 3.6(6) . . . . ?
O00Q C01O C02A C020 -176.5(4) . . . . ?
O00Q C01O C019 P00E 1.7(8) . . . . ?
O00Q C01O C019 C01D 177.3(4) . . . . ?
O00Q C03H C049 C059 -176.0(5) . . . . ?
O00R C04Q C069 C06J 85.0(10) . . . . ?
O00T C02A C020 Se03 -3.0(8) . . . . ?
O00T C02A C020 C01H 178.0(5) . . . . ?
O00T C03P C04R C05Q -63.3(8) . . . . ?
O00V C03D C03J Se09 2.7(8) . . . . ?
O00V C03D C03J C02C -175.0(5) . . . . ?
O00V C04S C05C C060 174.6(7) . . . . ?
O014 C02R C021 O00W 3.3(7) . . . . ?
O014 C02R C021 C02K -174.2(4) . . . . ?
O015 C06D C055 C06A 163.5(9) . . . . ?
C01B C01E C01Z C01P -172.9(4) . . . . ?
C01B C01E C01Z C02S 0.4(7) . . . . ?
C01B C01E C02K Se04 1.2(5) . . . . ?
C01B C01E C02K C021 175.0(4) . . . . ?
C01B C01I C027 O00R 178.7(4) . . . . ?
C01B C01I C027 C01X 1.5(7) . . . . ?
C01B C01J C01W C02L 174.9(4) . . . . ?
C01B C01J C01W C02S 1.2(7) . . . . ?
C01D C01H C02D C02C -0.5(7) . . . . ?
C01D C01H C02D C02Q 178.2(4) . . . . ?
C01D C01H C020 Se03 -178.7(4) . . . . ?
C01D C01H C020 C02A 0.5(7) . . . . ?
C01D C01Q C01S P00E 5.0(5) . . . . ?
C01D C01Q C01S C01R 178.4(4) . . . . ?
C01E C01B C01I Se04 0.6(5) . . . . ?
C01E C01B C01I C027 -175.9(4) . . . . ?
C01E C01B C01J C01G 172.9(4) . . . . ?
C01E C01B C01J C01W -0.1(7) . . . . ?
C01E C01Z C02S C01W 0.7(7) . . . . ?
C01E C01Z C02S C02Y -174.1(4) . . . . ?
C01E C02K C021 O00W 179.9(4) . . . . ?
C01E C02K C021 C02R -2.8(7) . . . . ?
C01F C01Q C01S P00E -174.1(4) . . . . ?
C01F C01Q C01S C01R -0.6(7) . . . . ?
C01F C02C C02D C01H -1.6(7) . . . . ?
C01F C02C C02D C02Q 179.7(5) . . . . ?
C01F C02C C03J Se09 1.1(6) . . . . ?
C01F C02C C03J C03D 179.4(5) . . . . ?
C01F C02M C032 O015 -179.7(5) . . . . ?
C01F C02M C032 C01R 2.1(7) . . . . ?
C01G P00F C02L C01W -3.3(3) . . . . ?
C01G P00F C02L C024 168.5(5) . . . . ?
C01G P00F C02N C03E 159.1(5) . . . . ?
C01G P00F C02N C03N -25.2(5) . . . . ?
C01G C01J C01W C02L 1.3(6) . . . . ?
C01G C01J C01W C02S -172.3(4) . . . . ?
C01G C01X C027 O00R -174.4(4) . . . . ?
C01G C01X C027 C01I 2.8(7) . . . . ?
C01H C01D C01Q C01F -2.2(7) . . . . ?
C01H C01D C01Q C01S 178.7(4) . . . . ?
C01H C01D C019 P00E 177.0(4) . . . . ?
C01H C01D C019 C01O 0.0(7) . . . . ?
C01H C02D C02Q Se03 0.2(5) . . . . ?
C01H C02D C02Q C02I -178.6(4) . . . . ?
C01I C01B C01E C01Z 172.0(4) . . . . ?
C01I C01B C01E C02K -1.3(7) . . . . ?
C01I C01B C01J C01G 0.6(7) . . . . ?
C01I C01B C01J C01W -172.5(4) . . . . ?
C01J C01B C01E C01Z -0.7(7) . . . . ?
C01J C01B C01E C02K -174.0(4) . . . . ?
C01J C01B C01I Se04 173.3(4) . . . . ?
C01J C01B C01I C027 -3.2(7) . . . . ?
C01J C01G C01X O00J 172.7(4) . . . . ?
C01J C01G C01X C027 -5.3(6) . . . . ?
C01J C01W C02L P00F 1.8(5) . . . . ?
C01J C01W C02L C024 -171.8(4) . . . . ?
C01J C01W C02S C01Z -1.5(7) . . . . ?
C01J C01W C02S C02Y 173.1(4) . . . . ?
C01O O00Q C03H C049 179.6(5) . . . . ?
C01O C02A C020 Se03 177.1(4) . . . . ?
C01O C02A C020 C01H -1.8(7) . . . . ?
C01P C01Z C02S C01W 174.1(4) . . . . ?
C01P C01Z C02S C02Y -0.6(7) . . . . ?
C01P C02R C021 O00W 179.2(4) . . . . ?
C01P C02R C021 C02K 1.6(7) . . . . ?
C01Q C01D C01H C02D 2.4(7) . . . . ?
C01Q C01D C01H C020 179.8(4) . . . . ?
C01Q C01D C019 P00E -2.3(5) . . . . ?
C01Q C01D C019 C01O -179.4(4) . . . . ?
C01Q C01F C02C C02D 1.8(7) . . . . ?
C01Q C01F C02C C03J -177.3(5) . . . . ?
C01Q C01F C02M Se09 176.3(4) . . . . ?
C01Q C01F C02M C032 -3.2(7) . . . . ?
C01R O00L C046 C037 -164.7(4) . . . . ?
C01S P00E C018 C02Z -92.8(4) . . . . ?
C01S P00E C018 C023 80.8(4) . . . . ?
C01S P00E C019 C01D 4.2(3) . . . . ?
C01S P00E C019 C01O -179.8(5) . . . . ?
C01S C01R C032 O015 -178.6(4) . . . . ?
C01S C01R C032 C02M -0.4(7) . . . . ?
C01W C02L C024 O00N -180.0(4) . . . . ?
C01W C02L C024 C025 -3.5(6) . . . . ?
C01W C02S C02Y Se07 -176.2(4) . . . . ?
C01W C02S C02Y C025 0.7(7) . . . . ?
C01X O00J C030 C03S 170.0(5) . . . . ?
C01X C01G C01J C01B 3.7(7) . . . . ?
C01X C01G C01J C01W 176.9(4) . . . . ?
C01Z C01E C02K Se04 -171.8(4) . . . . ?
C01Z C01E C02K C021 2.0(7) . . . . ?
C01Z C01P C02R O014 176.2(5) . . . . ?
C01Z C01P C02R C021 0.5(7) . . . . ?
C01Z C02S C02Y Se07 -1.5(5) . . . . ?
C01Z C02S C02Y C025 175.3(4) . . . . ?
C02A O00T C03P C04R -171.0(5) . . . . ?
C02A C01O C019 P00E -176.9(4) . . . . ?
C02A C01O C019 C01D -1.3(6) . . . . ?
C02C C01F C01Q C01D 0.1(7) . . . . ?
C02C C01F C01Q C01S 179.2(4) . . . . ?
C02C C01F C02M Se09 -0.4(6) . . . . ?
C02C C01F C02M C032 -179.9(5) . . . . ?
C02C C02D C02Q Se03 178.9(4) . . . . ?
C02C C02D C02Q C02I 0.1(7) . . . . ?
C02D C01H C020 Se03 -1.2(5) . . . . ?
C02D C01H C020 C02A 178.0(4) . . . . ?
C02D C02C C03J Se09 -177.9(4) . . . . ?
C02D C02C C03J C03D 0.4(7) . . . . ?
C02I O00P C03K C03V 161.3(5) . . . . ?
C02I C03D C03J Se09 179.3(4) . . . . ?
C02I C03D C03J C02C 1.6(7) . . . . ?
C02K C01E C01Z C01P 0.1(7) . . . . ?
C02K C01E C01Z C02S 173.4(5) . . . . ?
C02L P00F C01G C01J 3.9(3) . . . . ?
C02L P00F C01G C01X -177.0(5) . . . . ?
C02L P00F C02N C03E -105.1(5) . . . . ?
C02L P00F C02N C03N 70.6(5) . . . . ?
C02L C01W C02S C01Z -174.7(4) . . . . ?
C02L C01W C02S C02Y -0.1(7) . . . . ?
C02L C024 C025 O00Z -176.9(4) . . . . ?
C02L C024 C025 C02Y 4.1(7) . . . . ?
C02M C01F C01Q C01D -176.5(4) . . . . ?
C02M C01F C01Q C01S 2.5(7) . . . . ?
C02M C01F C02C C02D 178.6(5) . . . . ?
C02M C01F C02C C03J -0.5(7) . . . . ?
C02N P00F C01G C01J 105.6(3) . . . . ?
C02N P00F C01G C01X -75.4(5) . . . . ?
C02N P00F C02L C01W -111.1(3) . . . . ?
C02N P00F C02L C024 60.7(5) . . . . ?
C02N C03E C04A C04V 0.9(10) . . . . ?
C02N C03N C047 C04V 0.3(10) . . . . ?
C02Q C02I C03D O00V 174.0(4) . . . . ?
C02Q C02I C03D C03J -2.8(7) . . . . ?
C02R O014 C053 C05A 179.5(6) . . . . ?
C02R C01P C01Z C01E -1.4(7) . . . . ?
C02R C01P C01Z C02S -174.8(4) . . . . ?
C02S C01W C02L P00F 175.2(4) . . . . ?
C02S C01W C02L C024 1.6(7) . . . . ?
C02S C02Y C025 O00Z 178.6(5) . . . . ?
C02S C02Y C025 C024 -2.6(7) . . . . ?
C02Z C018 C023 C03F 0.5(7) . . . . ?
C03D O00V C04S C05C -80.7(6) . . . . ?
C03D C02I C02Q Se03 -176.5(4) . . . . ?
C03D C02I C02Q C02D 1.9(7) . . . . ?
C03E C02N C03N C047 -0.1(9) . . . . ?
C03E C04A C04V C047 -0.7(11) . . . . ?
C03F C03W C04F C02Z 0.3(10) . . . . ?
C03H O00Q C01O C02A -176.4(4) . . . . ?
C03H O00Q C01O C019 4.8(7) . . . . ?
C03H C049 C059 C05Y 176.8(7) . . . . ?
C03J C02C C02D C01H 177.4(5) . . . . ?
C03J C02C C02D C02Q -1.3(7) . . . . ?
C03K O00P C02I C02Q -87.7(6) . . . . ?
C03K O00P C02I C03D 93.2(6) . . . . ?
C03K C03V C04I C04K 179.9(5) . . . . ?
C03M O00N C024 C02L -111.7(5) . . . . ?
C03M O00N C024 C025 71.8(6) . . . . ?
C03N C02N C03E C04A -0.5(9) . . . . ?
C03P O00T C02A C01O 175.3(4) . . . . ?
C03P O00T C02A C020 -4.6(8) . . . . ?
C03P C04R C05Q C066 -175.9(8) . . . . ?
C03W C03F C023 C018 0.5(8) . . . . ?
C04A C04V C047 C03N 0.1(11) . . . . ?
C04B C04N C037 C046 173.0(6) . . . . ?
C04F C02Z C018 P00E 172.5(4) . . . . ?
C04F C02Z C018 C023 -1.1(8) . . . . ?
C04N C037 C046 O00L 178.5(5) . . . . ?
C04Q O00R C027 C01I 84.5(6) . . . . ?
C04Q O00R C027 C01X -98.2(6) . . . . ?
C04S O00V C03D C02I 118.1(6) . . . . ?
C04S O00V C03D C03J -65.3(7) . . . . ?
C04S C05C C060 C05H 179.9(7) . . . . ?
C05B C04Z C044 O00Z -56.2(8) . . . . ?
C05P O00W C021 C02K -32.9(9) . . . . ?
C05P O00W C021 C02R 149.7(7) . . . . ?
C05P C05G C064 C063 -173.7(9) . . . . ?
C06D O015 C032 C01R -148.4(7) . . . . ?
C06D O015 C032 C02M 33.4(9) . . . . ?
C06F C05A C053 O014 180.0(10) . . . . ?
C06H C06A C055 C06D 177.2(10) . . . . ?
C018 P00E C01S C01Q 100.0(3) . . . . ?
C018 P00E C01S C01R -71.5(5) . . . . ?
C018 P00E C019 C01D -95.8(3) . . . . ?
C018 P00E C019 C01O 80.1(5) . . . . ?
C018 C02Z C04F C03W 0.7(9) . . . . ?
C019 P00E C01S C01Q -5.2(3) . . . . ?
C019 P00E C01S C01R -176.6(5) . . . . ?
C019 P00E C018 C02Z 3.8(4) . . . . ?
C019 P00E C018 C023 177.4(4) . . . . ?
C019 C01D C01H C02D -177.0(4) . . . . ?
C019 C01D C01H C020 0.4(7) . . . . ?
C019 C01D C01Q C01F 177.1(4) . . . . ?
C019 C01D C01Q C01S -1.9(6) . . . . ?
C019 C01O C02A O00T -177.5(4) . . . . ?
C019 C01O C02A C020 2.3(7) . . . . ?
C020 C01H C02D C02C -178.0(4) . . . . ?
C020 C01H C02D C02Q 0.7(7) . . . . ?
C021 O00W C05P C05G -172.5(6) . . . . ?
C023 C03F C03W C04F -0.9(9) . . . . ?
C024 O00N C03M C057 -156.2(5) . . . . ?
C025 O00Z C044 C04Z -174.9(5) . . . . ?
C027 O00R C04Q C069 -170.6(7) . . . . ?
C030 O00J C01X C01G 91.5(5) . . . . ?
C030 O00J C01X C027 -90.5(5) . . . . ?
C030 C03S C054 C05S -66.0(8) . . . . ?
C032 O015 C06D C055 159.0(7) . . . . ?
C032 C01R C01S P00E 170.3(4) . . . . ?
C032 C01R C01S C01Q -0.4(7) . . . . ?
C044 O00Z C025 C02Y 6.8(7) . . . . ?
C044 O00Z C025 C024 -172.0(4) . . . . ?
C044 C04Z C05B C05X -63.7(9) . . . . ?
C046 O00L C01R C01S -39.3(7) . . . . ?
C046 O00L C01R C032 141.4(5) . . . . ?
C053 O014 C02R C01P 91.4(7) . . . . ?
C053 O014 C02R C021 -92.8(7) . . . . ?
C053 C05A C06F C06K 175.1(11) . . . . ?
C054 C03S C030 O00J -66.2(7) . . . . ?
C064 C05G C05P O00W 55.7(12) . . . . ?
C065 C06J C069 C04Q -177.9(9) . . . . ?
C068 C05M C057 C03M -169.0(8) . . . . ?
Pd02 P00C C01K C03L 144.7(4) . . . . ?
Pd02 P00C C01K C029 -43.5(5) . . . . ?
Pd02 P00C C01M C01C 56.0(5) . . . . ?
Pd02 P00C C01M C01U -128.3(3) . . . . ?
Pd02 P00C C02F C01L 125.9(3) . . . . ?
Pd02 P00C C02F C02U -58.3(6) . . . . ?
Pd02 P1 C02J C01A 122.7(3) . . . . ?
Pd02 P1 C02J C022 -65.2(5) . . . . ?
Pd02 P1 C026 C028 -125.6(3) . . . . ?
Pd02 P1 C026 C038 56.4(5) . . . . ?
Pd02 P1 C031 C03O -61.8(4) . . . . ?
Pd02 P1 C031 C03T 118.9(4) . . . . ?
Se0A C03A C03Z O016 5.5(9) . . . . ?
Se0A C03A C03Z C038 -176.6(4) . . . . ?
Se0A C03C C03R O012 -5.6(8) . . . . ?
Se0A C03C C03R C03G 171.5(4) . . . . ?
Se05 C017 C039 C02H -179.3(4) . . . . ?
Se05 C017 C039 C02X -1.2(5) . . . . ?
Se06 C02V C034 O010 -3.7(7) . . . . ?
Se06 C02V C034 C02U 178.7(4) . . . . ?
Se08 C02E C02O O00S -0.6(9) . . . . ?
Se08 C02E C02O C022 177.9(4) . . . . ?
Se08 C02W C03G O00Y -2.5(8) . . . . ?
Se08 C02W C03G C03R -177.7(4) . . . . ?
P00C C01K C03L C04E 171.3(5) . . . . ?
P00C C01K C029 C03B -170.5(4) . . . . ?
P00C C01M C01U C01L 1.6(5) . . . . ?
P00C C01M C01U C02X -176.5(4) . . . . ?
P00C C02F C02U O00X 3.4(9) . . . . ?
P00C C02F C02U C034 -174.8(4) . . . . ?
P1 C02J C022 O00O 7.0(8) . . . . ?
P1 C02J C022 C02O -168.8(4) . . . . ?
P1 C026 C028 C01A -3.1(5) . . . . ?
P1 C026 C028 C02T -176.9(4) . . . . ?
P1 C026 C038 O00U -3.6(8) . . . . ?
P1 C026 C038 C03Z 178.6(4) . . . . ?
O00K C01C C01M P00C -5.6(7) . . . . ?
O00K C01C C01M C01U 179.1(4) . . . . ?
O00K C01C C01N O00M 0.1(6) . . . . ?
O00K C01C C01N C033 179.3(4) . . . . ?
O00M C01N C033 Se05 0.4(8) . . . . ?
O00M C01N C033 C02X -178.0(4) . . . . ?
O00M C03I C04W C05K 64.2(7) . . . . ?
O00O C035 C048 C05F -174.3(6) . . . . ?
O00S C02O C022 O00O -1.3(6) . . . . ?
O00S C02O C022 C02J 175.0(4) . . . . ?
O00U C058 C062 C06I 176.1(9) . . . . ?
O00X C02U C034 O010 3.5(6) . . . . ?
O00X C02U C034 C02V -178.9(4) . . . . ?
O00Y C03G C03R O012 5.1(7) . . . . ?
O00Y C03G C03R C03C -172.3(5) . . . . ?
O00Y C04J C04T C056 -66.1(7) . . . . ?
O011 C02P C03U Se06 4.2(8) . . . . ?
O011 C02P C03U C02H -175.9(4) . . . . ?
O012 C03X C04Y C05D -178.6(6) . . . . ?
O013 C02B C02P O011 0.0(7) . . . . ?
O013 C02B C02P C03U -175.7(5) . . . . ?
O013 C02B C017 Se05 -3.6(8) . . . . ?
O013 C02B C017 C039 174.7(5) . . . . ?
O016 C03Z C038 O00U -2.8(7) . . . . ?
O016 C03Z C038 C026 175.0(4) . . . . ?
O016 C04U C05O C06E -83.6(18) . . . . ?
C01A C01Y C02E Se08 -176.0(4) . . . . ?
C01A C01Y C02E C02O 1.4(7) . . . . ?
C01A C02J C022 O00O 178.6(4) . . . . ?
C01A C02J C022 C02O 2.8(6) . . . . ?
C01C O00K C036 C04C -179.3(4) . . . . ?
C01C C01M C01U C01L 178.2(4) . . . . ?
C01C C01M C01U C02X 0.1(7) . . . . ?
C01C C01N C033 Se05 -178.6(4) . . . . ?
C01C C01N C033 C02X 2.9(7) . . . . ?
C01K P00C C01M C01C -71.7(5) . . . . ?
C01K P00C C01M C01U 104.0(3) . . . . ?
C01K P00C C02F C01L -99.2(3) . . . . ?
C01K P00C C02F C02U 76.5(6) . . . . ?
C01K C03L C04E C042 -0.8(10) . . . . ?
C01L C01U C02X C033 -178.4(4) . . . . ?
C01L C01U C02X C039 0.4(7) . . . . ?
C01L C01V C02H C03U 177.9(5) . . . . ?
C01L C01V C02H C039 -0.9(7) . . . . ?
C01L C01V C02V Se06 -178.3(4) . . . . ?
C01L C01V C02V C034 1.1(7) . . . . ?
C01L C02F C02U O00X 178.9(5) . . . . ?
C01L C02F C02U C034 0.6(6) . . . . ?
C01M P00C C01K C03L -87.8(5) . . . . ?
C01M P00C C01K C029 84.1(4) . . . . ?
C01M P00C C02F C01L 2.0(3) . . . . ?
C01M P00C C02F C02U 177.7(5) . . . . ?
C01M C01C C01N O00M 177.5(4) . . . . ?
C01M C01C C01N C033 -3.3(7) . . . . ?
C01M C01U C02X C033 -0.4(7) . . . . ?
C01M C01U C02X C039 178.5(4) . . . . ?
C01N O00M C03I C04W -175.2(5) . . . . ?
C01N C01C C01M P00C 177.0(4) . . . . ?
C01N C01C C01M C01U 1.8(6) . . . . ?
C01T C01Y C02E Se08 -1.2(5) . . . . ?
C01T C01Y C02E C02O 176.3(4) . . . . ?
C01T C02G C02T C03A 173.3(4) . . . . ?
C01T C02G C02T C028 -3.3(7) . . . . ?
C01T C02G C03C Se0A -174.9(4) . . . . ?
C01T C02G C03C C03R 1.7(7) . . . . ?
C01T C02W C03G O00Y 175.7(5) . . . . ?
C01T C02W C03G C03R 0.5(7) . . . . ?
C01U C01L C01V C02H 0.7(7) . . . . ?
C01U C01L C01V C02V 177.6(4) . . . . ?
C01U C01L C02F P00C -1.5(5) . . . . ?
C01U C01L C02F C02U -178.5(4) . . . . ?
C01U C02X C033 Se05 179.9(4) . . . . ?
C01U C02X C033 C01N -1.2(7) . . . . ?
C01U C02X C039 C02H -0.6(7) . . . . ?
C01U C02X C039 C017 -178.8(4) . . . . ?
C01V C01L C01U C01M -178.6(4) . . . . ?
C01V C01L C01U C02X -0.5(7) . . . . ?
C01V C01L C02F P00C 177.0(4) . . . . ?
C01V C01L C02F C02U 0.0(7) . . . . ?
C01V C02H C03U Se06 0.0(6) . . . . ?
C01V C02H C03U C02P -179.9(4) . . . . ?
C01V C02H C039 C02X 0.8(7) . . . . ?
C01V C02H C039 C017 178.9(5) . . . . ?
C01V C02V C034 O010 177.1(4) . . . . ?
C01V C02V C034 C02U -0.5(7) . . . . ?
C01Y C01A C02J P1 174.3(4) . . . . ?
C01Y C01A C02J C022 0.0(6) . . . . ?
C01Y C01A C028 C02T 1.4(7) . . . . ?
C01Y C01A C028 C026 -172.5(4) . . . . ?
C01Y C01T C02G C02T 2.6(7) . . . . ?
C01Y C01T C02G C03C 177.5(5) . . . . ?
C01Y C01T C02W Se08 0.0(6) . . . . ?
C01Y C01T C02W C03G -178.6(4) . . . . ?
C01Y C02E C02O O00S -177.0(5) . . . . ?
C01Y C02E C02O C022 1.4(7) . . . . ?
C02B O013 C045 C04D 80.9(6) . . . . ?
C02B C02P C03U Se06 179.9(4) . . . . ?
C02B C02P C03U C02H -0.1(7) . . . . ?
C02B C017 C039 C02H 2.0(7) . . . . ?
C02B C017 C039 C02X -179.9(4) . . . . ?
C02E C02O C022 O00O -179.9(4) . . . . ?
C02E C02O C022 C02J -3.6(7) . . . . ?
C02F P00C C01K C03L 8.4(5) . . . . ?
C02F P00C C01K C029 -179.8(4) . . . . ?
C02F P00C C01M C01C -177.7(5) . . . . ?
C02F P00C C01M C01U -2.0(3) . . . . ?
C02F C01L C01U C01M 0.0(6) . . . . ?
C02F C01L C01U C02X 178.1(4) . . . . ?
C02F C01L C01V C02H -177.8(4) . . . . ?
C02F C01L C01V C02V -0.9(7) . . . . ?
C02F C02U C034 O010 -178.0(4) . . . . ?
C02F C02U C034 C02V -0.4(7) . . . . ?
C02G C01T C01Y C01A 0.0(7) . . . . ?
C02G C01T C01Y C02E -175.0(4) . . . . ?
C02G C01T C02W Se08 175.8(4) . . . . ?
C02G C01T C02W C03G -2.8(7) . . . . ?
C02G C02T C03A Se0A 2.4(5) . . . . ?
C02G C02T C03A C03Z -177.4(4) . . . . ?
C02G C02T C028 C01A 1.3(7) . . . . ?
C02G C02T C028 C026 174.8(4) . . . . ?
C02G C03C C03R O012 178.9(5) . . . . ?
C02G C03C C03R C03G -4.0(7) . . . . ?
C02H C01V C02V Se06 -1.3(5) . . . . ?
C02H C01V C02V C034 178.1(4) . . . . ?
C02J P1 C026 C028 2.2(3) . . . . ?
C02J P1 C026 C038 -175.9(5) . . . . ?
C02J P1 C031 C03O 163.0(4) . . . . ?
C02J P1 C031 C03T -16.3(5) . . . . ?
C02J C01A C01Y C01T -176.9(4) . . . . ?
C02J C01A C01Y C02E -2.2(7) . . . . ?
C02J C01A C028 C02T 176.6(4) . . . . ?
C02J C01A C028 C026 2.7(6) . . . . ?
C02O O00S C043 C04H 172.0(5) . . . . ?
C02P O011 C052 C04X 156.7(6) . . . . ?
C02P C02B C017 Se05 178.6(4) . . . . ?
C02P C02B C017 C039 -3.2(7) . . . . ?
C02T C02G C03C Se0A 0.0(6) . . . . ?
C02T C02G C03C C03R 176.6(4) . . . . ?
C02T C03A C03Z O016 -174.7(5) . . . . ?
C02T C03A C03Z C038 3.2(7) . . . . ?
C02U O00X C04P C04O 176.5(5) . . . . ?
C02V C01V C02H C03U 0.9(7) . . . . ?
C02V C01V C02H C039 -177.9(4) . . . . ?
C02W C01T C01Y C01A 175.9(4) . . . . ?
C02W C01T C01Y C02E 0.9(7) . . . . ?
C02W C01T C02G C02T -173.1(5) . . . . ?
C02W C01T C02G C03C 1.7(7) . . . . ?
C02W C03G C03R O012 -179.7(5) . . . . ?
C02W C03G C03R C03C 3.0(7) . . . . ?
C03A C02T C028 C01A -175.1(4) . . . . ?
C03A C02T C028 C026 -1.5(7) . . . . ?
C03A C03Z C038 O00U 179.1(5) . . . . ?
C03A C03Z C038 C026 -3.1(7) . . . . ?
C03C C02G C02T C03A -1.7(7) . . . . ?
C03C C02G C02T C028 -178.3(4) . . . . ?
C03G O00Y C04J C04T -81.6(7) . . . . ?
C03I O00M C01N C01C 178.6(4) . . . . ?
C03I O00M C01N C033 -0.4(7) . . . . ?
C03I C04W C05K C061 173.1(8) . . . . ?
C03L C01K C029 C03B 1.4(8) . . . . ?
C03L C04E C042 C03B 1.1(10) . . . . ?
C03O C040 C041 C04L -0.8(9) . . . . ?
C03R O012 C03X C04Y -159.7(5) . . . . ?
C03T C04L C041 C040 2.2(10) . . . . ?
C03U C02H C039 C02X -177.9(5) . . . . ?
C03U C02H C039 C017 0.2(8) . . . . ?
C03X O012 C03R C03C -21.2(8) . . . . ?
C03X O012 C03R C03G 161.6(5) . . . . ?
C03X C04Y C05D C06G -168.9(8) . . . . ?
C03Y C04X C052 O011 -63.6(9) . . . . ?
C03Z O016 C04U C05O -177.3(6) . . . . ?
C04G O010 C034 C02U -96.0(6) . . . . ?
C04G O010 C034 C02V 86.4(6) . . . . ?
C04G C03Q C05W C06C -178.9(8) . . . . ?
C04J O00Y C03G C02W 108.1(6) . . . . ?
C04J O00Y C03G C03R -76.6(7) . . . . ?
C04J C04T C056 C05Z 174.3(7) . . . . ?
C04L C03T C031 P1 177.6(5) . . . . ?
C04L C03T C031 C03O -1.6(8) . . . . ?
C04M C03Y C04X C052 -178.2(6) . . . . ?
C04P O00X C02U C02F 13.9(8) . . . . ?
C04P O00X C02U C034 -167.7(5) . . . . ?
C04P C04O C05V C05J 75.4(9) . . . . ?
C04U O016 C03Z C03A -17.1(8) . . . . ?
C04U O016 C03Z C038 164.9(5) . . . . ?
C04U C05O C06E C06B -169.9(15) . . . . ?
C05I C04D C045 O013 179.8(5) . . . . ?
C05V C04O C04P O00X 172.8(6) . . . . ?
C05W C03Q C04G O010 -69.7(8) . . . . ?
C9 C06I C062 C058 174.6(17) . . . . ?
C017 C02B C02P O011 178.1(4) . . . . ?
C017 C02B C02P C03U 2.4(7) . . . . ?
C022 O00O C035 C048 176.0(5) . . . . ?
C026 P1 C02J C01A -0.8(3) . . . . ?
C026 P1 C02J C022 171.3(5) . . . . ?
C026 P1 C031 C03O 65.6(4) . . . . ?
C026 P1 C031 C03T -113.6(5) . . . . ?
C028 C01A C01Y C01T -2.0(7) . . . . ?
C028 C01A C01Y C02E 172.8(4) . . . . ?
C028 C01A C02J P1 -0.8(5) . . . . ?
C028 C01A C02J C022 -175.0(4) . . . . ?
C028 C02T C03A Se0A 178.9(4) . . . . ?
C028 C02T C03A C03Z -0.9(7) . . . . ?
C028 C026 C038 O00U 178.5(4) . . . . ?
C028 C026 C038 C03Z 0.7(7) . . . . ?
C029 C01K C03L C04E -0.4(8) . . . . ?
C029 C03B C042 C04E -0.1(10) . . . . ?
C031 P1 C02J C01A -105.7(3) . . . . ?
C031 P1 C02J C022 66.4(5) . . . . ?
C031 P1 C026 C028 107.5(3) . . . . ?
C031 P1 C026 C038 -70.6(5) . . . . ?
C031 C03O C040 C041 -1.8(8) . . . . ?
C031 C03T C04L C041 -0.9(9) . . . . ?
C033 Se05 C017 C02B 179.7(5) . . . . ?
C033 Se05 C017 C039 1.4(3) . . . . ?
C033 C02X C039 C02H 178.3(4) . . . . ?
C033 C02X C039 C017 0.0(7) . . . . ?
C034 O010 C04G C03Q 176.1(5) . . . . ?
C035 O00O C022 C02J 20.0(7) . . . . ?
C035 O00O C022 C02O -163.8(4) . . . . ?
C036 O00K C01C C01M 111.0(5) . . . . ?
C036 O00K C01C C01N -71.6(5) . . . . ?
C036 C04C C051 C05T -176.0(7) . . . . ?
C038 O00U C058 C062 -177.5(6) . . . . ?
C038 C026 C028 C01A 175.4(4) . . . . ?
C038 C026 C028 C02T 1.6(7) . . . . ?
C039 C02H C03U Se06 178.8(4) . . . . ?
C039 C02H C03U C02P -1.2(7) . . . . ?
C039 C02X C033 Se05 1.1(5) . . . . ?
C039 C02X C033 C01N 180.0(4) . . . . ?
C040 C03O C031 P1 -176.3(4) . . . . ?
C040 C03O C031 C03T 3.0(8) . . . . ?
C042 C03B C029 C01K -1.2(9) . . . . ?
C043 O00S C02O C02E -2.7(8) . . . . ?
C043 O00S C02O C022 178.8(5) . . . . ?
C043 C04H C050 C05R 59.6(9) . . . . ?
C045 O013 C02B C02P -172.2(5) . . . . ?
C045 O013 C02B C017 9.9(8) . . . . ?
C045 C04D C05I C05L -177.1(7) . . . . ?
C050 C04H C043 O00S 54.1(8) . . . . ?
C051 C04C C036 O00K -70.4(7) . . . . ?
C052 O011 C02P C02B 73.0(7) . . . . ?
C052 O011 C02P C03U -111.2(6) . . . . ?
C058 O00U C038 C03Z -60.8(7) . . . . ?
C058 O00U C038 C026 121.3(6) . . . . ?
C067 C05F C048 C035 -179.7(8) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.581
_oxdiff_exptl_absorpt_empirical_full_min 0.519
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_4-PdCl2
_database_code_depnum_ccdc_archive 'CCDC 2331347'
loop_
_audit_author_name
_audit_author_address
'fenglj fenglj'
;Lanzhou university
China
;
_audit_update_record             
;
2024-05-15 deposited with the CCDC.	2024-11-21 downloaded from the CCDC.
;
_audit_creation_date             2023-08-15
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            4-PdCl2
_chemical_name_systematic        4-PdCl2
_chemical_formula_moiety         
'0.5(C96 H118 Cl4 O12 P2 Pd2 S4), C50 H62 Cl2 N O6 P Pd S2'
_chemical_formula_sum            'C98 H121 Cl4 N O12 P2 Pd2 S4'
_chemical_formula_weight         2049.73
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.1215 3.9337 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   16.9381(2)
_cell_length_b                   20.3995(2)
_cell_length_c                   29.6262(3)
_cell_angle_alpha                100.1680(10)
_cell_angle_beta                 103.3670(10)
_cell_angle_gamma                95.8090(10)
_cell_volume                     9694.55(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    54939
_cell_measurement_temperature    149.99(10)
_cell_measurement_theta_max      75.9490
_cell_measurement_theta_min      2.4530
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.599
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.43189
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.103a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.404
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4264
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0596
_diffrn_reflns_av_unetI/netI     0.0520
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.944
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            140699
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.944
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.503
_diffrn_reflns_theta_min         2.225
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     36.00 120.00   0.50    0.08    --   47.45  50.00 -99.00  168
  2  ω     95.00 161.00   0.50    0.23    --  107.75  57.00-180.00  132
  3  ω    133.00 175.00   0.50    0.23    --  107.75  50.00 -99.00   84
  4  ω     94.00 129.00   0.50    0.23    --  107.75  50.00 -99.00   70
  5  ω     99.00 125.00   0.50    0.23    --  107.75  37.00 -60.00   52
  6  ω    128.00 168.00   0.50    0.23    --  107.75  37.00 -60.00   80
  7  ω     72.00 107.00   0.50    0.08    --   47.45  37.00  90.00   70
  8  ω     31.00  61.00   0.50    0.08    --   47.45 -57.00 150.00   60
  9  ω     18.00  45.00   0.50    0.08    --   47.45 -50.00 114.00   54
 10  ω    -23.00  25.00   0.50    0.08    --   47.45 -57.00 150.00   96
 11  ω    -26.00  23.00   0.50    0.08    --   47.45 -19.00 -30.00   98
 12  ω    -27.00  23.00   0.50    0.08    --   47.45 -19.00 -90.00  100
 13  ω    -20.00  21.00   0.50    0.08    --   47.45 -19.00-180.00   82
 14  ω     45.00 110.00   0.50    0.23    --  107.75-125.00 -60.00  130
 15  ω     35.00 106.00   0.50    0.23    --  107.75 -99.00  30.00  142
 16  ω     35.00  83.00   0.50    0.23    --  107.75 -99.00  90.00   96
 17  ω     87.00 112.00   0.50    0.23    --  107.75-125.00 150.00   50
 18  ω     37.00  71.00   0.50    0.23    --  107.75 -99.00 120.00   68
 19  ω     42.00  69.00   0.50    0.23    --  107.75 -99.00  60.00   54
 20  ω     75.00 100.00   0.50    0.23    --  107.75 -99.00   0.00   50
 21  ω     36.00  61.00   0.50    0.23    --  107.75 -57.00 -90.00   50
 22  ω     74.00 100.00   0.50    0.23    --  107.75 -77.00-120.00   52
 23  ω     59.00  84.00   0.50    0.23    --  107.75 -77.00 120.00   50
 24  ω   -116.00 -71.00   0.50    0.23    -- -100.00 131.00 -50.56   90
 25  ω   -112.00 -52.00   0.50    0.23    -- -100.00 125.00-150.00  120
 26  ω   -112.00 -29.00   0.50    0.23    -- -100.00 125.00-180.00  166
 27  ω    -94.00 -24.00   0.50    0.08    --  -47.45 125.00  30.00  140
 28  ω   -112.00 -53.00   0.50    0.23    -- -100.00 125.00 150.00  118
 29  ω   -112.00 -28.00   0.50    0.23    -- -100.00 125.00  90.00  168
 30  ω   -108.00 -30.00   0.50    0.23    -- -100.00 111.00  39.59  156
 31  ω    -85.00 -27.00   0.50    0.23    -- -100.00  77.00   0.00  116
 32  ω    -68.00 -28.00   0.50    0.23    -- -100.00  57.00  60.00   80
 33  ω    -62.00 -27.00   0.50    0.23    -- -100.00  57.00   0.00   70
 34  ω    -60.00 -34.00   0.50    0.23    -- -100.00  57.00 -30.00   52
 35  ω    -65.00 -40.00   0.50    0.23    -- -100.00  57.00 -90.00   50
 36  ω    -57.00 -27.00   0.50    0.23    -- -100.00  50.00 -99.00   60
 37  ω    -69.00 -35.00   0.50    0.23    -- -100.00  57.00-150.00   68
 38  ω    -42.00 -17.00   0.50    0.08    --  -47.45  50.00 -99.00   50
 39  ω    -82.00 -35.00   0.50    0.23    -- -100.00   0.00 -30.00   94
 40  ω   -171.00 -99.00   0.50    0.23    -- -100.00   0.00 -30.00  144
 41  ω   -170.00-116.00   0.50    0.23    -- -100.00 -99.00  30.00  108
 42  ω   -171.00 -89.00   0.50    0.23    -- -100.00 -50.00 114.00  164
 43  ω   -172.00-103.00   0.50    0.23    -- -100.00 -57.00  60.00  138
 44  ω   -116.00 -35.00   0.50    0.08    --  -47.45 -50.00 114.00  162
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0314247000
_diffrn_orient_matrix_UB_12      0.0468920000
_diffrn_orient_matrix_UB_13      -0.0334343000
_diffrn_orient_matrix_UB_21      0.0878568000
_diffrn_orient_matrix_UB_22      0.0190079000
_diffrn_orient_matrix_UB_23      -0.0044228000
_diffrn_orient_matrix_UB_31      -0.0151544000
_diffrn_orient_matrix_UB_32      -0.0588127000
_diffrn_orient_matrix_UB_33      -0.0429718000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                32526
_reflns_number_total             38957
_reflns_odcompleteness_completeness 99.80
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.103a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.103a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.103a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         2.498
_refine_diff_density_min         -1.082
_refine_diff_density_rms         0.149
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2344
_refine_ls_number_reflns         38957
_refine_ls_number_restraints     170
_refine_ls_R_factor_all          0.1086
_refine_ls_R_factor_gt           0.0969
_refine_ls_restrained_S_all      1.097
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0238P)²+172.2322P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2363
_refine_ls_wR_factor_ref         0.2413
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C13-C14
 1.5 with sigma of 0.01
 C14-C15
 1.5 with sigma of 0.01
 C17-C18
 1.5 with sigma of 0.01
 C13-C15
 2.3 with sigma of 0.01
 C05H-C06H \\sim C05H-C5
 with sigma of 0.02
 C04C-C060 \\sim C04C-C0
 with sigma of 0.02
 C05I-C060 \\sim C05I-C0
 with sigma of 0.02
 C05I-C06O \\sim C05I-C8
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C5) \\sim Ueq, Uanis(C06H) \\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C6)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C0) \\sim Ueq, Uanis(C060) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C8) \\sim Ueq, Uanis(C06O) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C9) \\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(C46) \\sim Ueq, Uanis(C11)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C20) \\sim Ueq, Uanis(C16) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C28) \\sim Ueq, Uanis(C35) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C06A) \\sim Ueq, Uanis(C064) \\sim Ueq, Uanis(C067) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C14) \\sim Ueq, Uanis(C15) \\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(C18)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C066) \\sim Ueq, Uanis(C06L) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C12) \\sim Ueq, Uanis(C06B) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
4. Others
 Fixed Sof: H04l(0.3) H04m(0.3) H04n(0.7) H04o(0.7) H04t(0.5) H04u(0.5)
 H04v(0.5) H04w(0.5) Hy(0.6) Hz(0.6) H18(0.4) H53(0.4) H05r(0.6) H05s(0.6)
 H05t(0.4) H05u(0.4) H05v(0.3) H05w(0.3) H05x(0.7) H05y(0.7) H72(0.5) H73(0.5)
 H21(0.5) H74(0.5) C060(0.3) H06a(0.3) H06b(0.3) H06m(0.5) H06n(0.5) H06o(0.5)
 H06p(0.5) C06F(0.5) H06y(0.5) H85(0.5) C06H(0.6) H06(0.6) H88(0.6) C06O(0.5)
 H7(0.5) H93(0.5) H94(0.5) C5(0.4) H5a(0.4) H5b(0.4) C6(0.6) H6a(0.6) H6b(0.6)
 C7(0.4) H7a(0.4) H7b(0.4) C0(0.7) H0a(0.7) H0b(0.7) C8(0.5) H8a(0.5) H8b(0.5)
 H8c(0.5) C10(0.6) H10a(0.6) H10b(0.6) C11(0.8) H11a(0.8) H11b(0.8) H11c(0.8)
 C9(0.4) H9a(0.4) H9b(0.4) C46(0.2) H46a(0.2) H46b(0.2) H46c(0.2) C20(0.5)
 H20c(0.5) H20d(0.5) H20e(0.5) C28(0.5) H28a(0.5) H28b(0.5) H28c(0.5) C35(0.5)
 H35a(0.5) H35b(0.5) H35c(0.5) C14(0.5) H14a(0.5) H14b(0.5) C15(0.5) H13a(0.5)
 H13b(0.5) H13c(0.5) H13d(0.5) C205(0.5) H20a(0.5) H20b(0.5) C16(0.5) H16a(0.5)
 H16b(0.5) H16c(0.5) C18(0.5) C17(0.5) H17a(0.5) H17b(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C036(H03a,H03b), C03D(H03h,H03j), C03P(H03d,H03e), C03R(H03f,H03g), C03V(H03l,
 H03m), C03X(H03n,H03o), C041(H04a,H04b), C043(H04f,H04g), C044(H29,H),
 C045(H30,Ha), C046(H31,Hb), C047(H04h,H04i), C048(H8,Hc), C04A(H9,Hd),
 C04B(H04j,H04k), C04C(H04l,H04m), C04C(H04n,H04o), C04D(H04p,H04q), C04F(H32,
 He), C04H(H33,Hf), C04I(H34,Hg), C04M(H04t,H04u), C04M(H04v,H04w), C04N(H12,
 Hh), C04O(H36,Hi), C04P(H04x,H04y), C04Q(H04z,Hj), C04R(H13,Hk), C04T(H04,Hl),
 C04U(H1,Hm), C04V(H2,Hn), C04Z(H39,Hs), C050(H05a,H05b), C051(H40,Ht),
 C052(H41,Hu), C055(H05c,H05d), C056(H16,Hv), C057(H05e,H05f), C059(H05g,H05h),
 C05A(H05i,H05j), C05C(H05n,H05o), C05D(H42,Hw), C05E(H17,Hx), C05F(Hy,Hz),
 C05F(H18,H53), C05G(H05p,H05q), C05H(H05r,H05s), C05H(H05t,H05u), C05I(H05v,
 H05w), C05I(H05x,H05y), C05K(H44,H54), C05N(H05,H59), C05O(H19,H60), C05P(H3,
 H61), C05Q(H46,H62), C05S(H20,H65), C05U(H48,H68), C05V(H5,H69), C05X(H72,H73),
  C05X(H21,H74), C05Y(H49,H75), C05Z(H22,H76), C060(H06a,H06b), C063(H23,H79),
 C064(H06f,H06g), C066(H24,H80), C067(H06k,H06l), C068(H06m,H06n), C068(H06o,
 H06p), C06A(H06q,H06r), C06F(H06y,H85), C06H(H06,H88), C06I(H52,H89), C12(H12a,
 H12b), C06L(H26,H90), C5(H5a,H5b), C6(H6a,H6b), C7(H7a,H7b), C0(H0a,H0b),
 C10(H10a,H10b), C9(H9a,H9b), C14(H14a,H14b), C13(H13a,H13b), C13(H13c,H13d),
 C205(H20a,H20b), C17(H17a,H17b)
5.b Aromatic/amide H refined with riding coordinates:
 C02T(H02T), C02U(H02U), C033(H033), C034(H034), C039(H039), C03B(H03c),
 C03I(H03I), C03K(H03K), C03Q(H03Q), C03W(H03W), C049(H049), C04E(H04r),
 C04G(H10), C04J(H04s), C04K(H35), C04L(H11), C04S(H14), C04Y(H38), C058(H058),
 C05J(H43)
5.c Idealised Me refined as rotating group:
 C042(H04c,H04d,H04e), C04W(H37,Ho,Hp), C04X(H15,Hq,Hr), C05B(H05k,H05l,H05m),
 C05L(H45,H55,H56), C05M(H05z,H57,H58), C05R(H47,H63,H64), C05T(H4,H66,H67),
 C05W(H6,H70,H71), C061(H06c,H06d,H06e), C062(H50,H77,H78), C065(H06h,H06i,
 H06j), C069(H25,H81,H82), C06B(H06s,H06t,H06u), C06D(H06v,H06w,H06x), C06E(H51,
 H83,H84), C06G(H06z,H86,H87), C06N(H27,H91,H92), C06O(H7,H93,H94), C06P(H28,
 H95,H96), C2(H2a,H2b,H2c), C3(H3a,H3b,H3c), C8(H8a,H8b,H8c), C11(H11a,H11b,
 H11c), C46(H46a,H46b,H46c), C20(H20c,H20d,H20e), C28(H28a,H28b,H28c), C35(H35a,
 H35b,H35c), C15(H15a,H15b,H15c), C16(H16a,H16b,H16c)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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
Pd01 Pd 0.48495(4) 0.67867(3) 0.71486(2) 0.02882(14) Uani 1 1 d . . . . .
Pd02 Pd 0.52015(4) 0.84559(3) 0.77654(2) 0.02798(14) Uani 1 1 d . . . . .
Pd03 Pd 0.98813(4) 0.79232(3) 0.62952(2) 0.03240(15) Uani 1 1 d . . . . .
Pd04 Pd 0.00945(4) 0.72584(3) 0.85658(2) 0.03080(15) Uani 1 1 d . . . . .
P005 P 0.38142(13) 0.59558(11) 0.68842(7) 0.0287(4) Uani 1 1 d . . . . .
P006 P 0.62562(13) 0.92610(11) 0.80674(7) 0.0275(4) Uani 1 1 d . . . . .
Cl07 Cl 0.59765(13) 0.76910(11) 0.74669(8) 0.0396(5) Uani 1 1 d . . . . .
P08 P 0.12646(13) 0.74756(11) 0.91205(7) 0.0299(4) Uani 1 1 d . . . . .
S009 S 0.38202(15) 0.34961(11) 0.52396(7) 0.0356(5) Uani 1 1 d . . . . .
S00A S 0.62846(14) 1.16183(11) 0.97864(7) 0.0344(5) Uani 1 1 d . . . . .
Cl0B Cl 0.56420(13) 0.60330(12) 0.68936(8) 0.0410(5) Uani 1 1 d . . . . .
Cl0C Cl 0.40612(13) 0.75706(11) 0.74115(8) 0.0387(5) Uani 1 1 d . . . . .
S00D S 0.40993(15) 0.30356(11) 0.73242(8) 0.0374(5) Uani 1 1 d . . . . .
Cl0E Cl 0.44206(13) 0.91953(11) 0.80484(8) 0.0395(5) Uani 1 1 d . . . . .
P0F P 0.86869(14) 0.76664(12) 0.57573(8) 0.0327(5) Uani 1 1 d . . . . .
S00G S 0.60737(17) 1.22482(12) 0.77529(8) 0.0412(5) Uani 1 1 d . . . . .
Cl0H Cl 1.05092(15) 0.77725(14) 0.56865(8) 0.0470(6) Uani 1 1 d . . . . .
S00I S 0.85599(16) 0.54690(12) 0.39312(8) 0.0398(5) Uani 1 1 d . . . . .
S00J S 0.12855(15) 0.94624(13) 1.10256(8) 0.0428(5) Uani 1 1 d . . . . .
Cl0K Cl -0.05666(14) 0.71441(15) 0.91465(9) 0.0505(6) Uani 1 1 d . . . . .
S00L S 0.86247(17) 0.85187(13) 0.38050(9) 0.0458(6) Uani 1 1 d . . . . .
S00M S 0.11429(17) 0.63488(14) 1.09615(9) 0.0480(6) Uani 1 1 d . . . . .
Cl0N Cl 0.07426(15) 0.74786(18) 0.80012(9) 0.0603(8) Uani 1 1 d . . . . .
Cl0O Cl 0.92658(17) 0.7997(2) 0.69024(9) 0.0723(10) Uani 1 1 d . . . . .
O00P O 0.3681(4) 0.6146(3) 0.5740(2) 0.0336(13) Uani 1 1 d . . . . .
O00Q O 0.4128(4) 0.5671(3) 0.8027(2) 0.0371(14) Uani 1 1 d . . . . .
O00R O 0.1325(4) 0.9177(3) 0.9185(2) 0.0346(13) Uani 1 1 d . . . . .
O00S O 0.6297(4) 0.8966(3) 0.9176(2) 0.0332(13) Uani 1 1 d . . . . .
O00T O 0.8693(4) 0.5976(3) 0.5791(2) 0.0382(15) Uani 1 1 d . . . . .
O00U O 0.6273(4) 0.9939(3) 0.9906(2) 0.0364(14) Uani 1 1 d . . . . .
O00V O 0.6007(4) 0.9640(3) 0.6959(2) 0.0369(14) Uani 1 1 d . . . . .
O00W O 0.4101(4) 0.1942(3) 0.5572(2) 0.0415(15) Uani 1 1 d . . . . .
O00X O 0.0997(4) 0.5807(3) 0.9098(2) 0.0430(16) Uani 1 1 d . . . . .
O00Y O 0.8719(5) 0.5069(3) 0.5052(2) 0.0436(16) Uani 1 1 d . . . . .
O00Z O 0.8866(4) 0.9677(3) 0.4787(3) 0.0443(16) Uani 1 1 d . . . . .
O010 O 0.4221(4) 0.4442(3) 0.8222(2) 0.0377(14) Uani 1 1 d . . . . .
O011 O 0.8934(4) 0.9318(3) 0.5656(2) 0.0425(15) Uani 1 1 d . . . . .
O012 O 0.1238(4) 1.0012(3) 0.9963(2) 0.0430(16) Uani 1 1 d . . . . .
O013 O 0.0982(5) 0.5294(4) 0.9870(3) 0.0525(18) Uani 1 1 d . . . . .
O014 O 0.5964(4) 1.0903(3) 0.6813(2) 0.0428(16) Uani 1 1 d . . . . .
O015 O 0.3758(5) 0.5132(3) 0.5048(2) 0.0461(17) Uani 1 1 d . . . . .
O016 O 0.6026(5) 1.3200(3) 0.9521(2) 0.0493(18) Uani 1 1 d . . . . .
O017 O 0.5879(5) 1.3409(3) 0.8655(2) 0.0471(17) Uani 1 1 d . . . . .
O018 O 0.4268(5) 0.1802(3) 0.6452(2) 0.0459(16) Uani 1 1 d . . . . .
C019 C 0.3721(5) 0.4985(5) 0.5472(3) 0.0327(19) Uani 1 1 d . . . . .
O01A O 0.8762(5) 0.6063(4) 0.2928(2) 0.056(2) Uani 1 1 d . . . . .
C01B C 0.6344(5) 1.0144(4) 0.9495(3) 0.0229(15) Uani 1 1 d . . . . .
O01C O 0.0921(5) 0.7437(5) 1.1924(3) 0.070(3) Uani 1 1 d . . . . .
C01D C 0.6450(5) 1.1589(4) 0.8943(3) 0.0296(17) Uani 1 1 d . . . . .
C01E C 0.3878(5) 0.5247(4) 0.7192(3) 0.0264(16) Uani 1 1 d . . . . .
C01F C 0.6481(5) 1.0928(4) 0.9009(3) 0.0286(17) Uani 1 1 d . . . . .
O01H O 0.8774(6) 0.7311(5) 0.2879(3) 0.068(2) Uani 1 1 d . . . . .
C01I C 0.3657(6) 0.4236(4) 0.6008(3) 0.0317(18) Uani 1 1 d . . . . .
C01J C 0.4038(5) 0.5140(5) 0.7658(3) 0.0305(18) Uani 1 1 d . . . . .
C01K C 0.1351(5) 0.9377(5) 1.0020(3) 0.0328(19) Uani 1 1 d . . . . .
C01M C 0.3973(5) 0.3912(4) 0.7377(3) 0.0320(18) Uani 1 1 d . . . . .
C01N C 0.1525(5) 0.8228(5) 1.0833(3) 0.035(2) Uani 1 1 d . . . . .
C01O C 0.6317(5) 0.9612(4) 0.9115(3) 0.0303(18) Uani 1 1 d . . . . .
C01P C 0.8334(5) 0.6979(5) 0.4893(3) 0.0338(19) Uani 1 1 d . . . . .
C01Q C 0.6472(5) 1.0418(4) 0.8633(3) 0.0306(18) Uani 1 1 d . . . . .
C01R C 0.3944(6) 0.2907(5) 0.6693(3) 0.0340(19) Uani 1 1 d . . . . .
C01S C 0.3717(6) 0.3594(5) 0.6101(3) 0.0336(19) Uani 1 1 d . . . . .
C01T C 0.8579(5) 0.5684(5) 0.4954(3) 0.035(2) Uani 1 1 d . . . . .
C01U C 0.8291(6) 0.7370(5) 0.4031(3) 0.038(2) Uani 1 1 d . . . . .
C01V C 0.8304(6) 0.6509(5) 0.4498(3) 0.035(2) Uani 1 1 d . . . . .
C01W C 0.1418(5) 0.9136(5) 1.0440(3) 0.0346(19) Uani 1 1 d . . . . .
C01X C 0.3720(5) 0.4308(4) 0.5560(3) 0.0303(18) Uani 1 1 d . . . . .
C01Y C 0.6363(5) 0.9743(4) 0.8672(3) 0.0271(17) Uani 1 1 d . . . . .
C01Z C 0.3790(6) 0.4037(5) 0.6921(3) 0.036(2) Uani 1 1 d . . . . .
C020 C 0.8326(6) 0.7854(5) 0.4430(3) 0.038(2) Uani 1 1 d . . . . .
C021 C 0.3725(5) 0.5516(4) 0.5838(3) 0.0321(18) Uani 1 1 d . . . . .
C022 C 0.6419(5) 1.0552(5) 0.8174(3) 0.0318(18) Uani 1 1 d . . . . .
C023 C 0.3708(5) 0.5426(4) 0.6292(3) 0.0291(17) Uani 1 1 d . . . . .
C024 C 0.8463(6) 0.5871(5) 0.4511(3) 0.035(2) Uani 1 1 d . . . . .
C025 C 0.1178(6) 0.6240(5) 0.9533(3) 0.037(2) Uani 1 1 d . . . . .
C026 C 0.1539(5) 0.7351(5) 0.9996(3) 0.0345(19) Uani 1 1 d . . . . .
C027 C 0.6323(6) 1.2051(4) 0.9305(3) 0.0337(19) Uani 1 1 d . . . . .
C028 C 0.1563(5) 0.8478(5) 1.0423(3) 0.0346(19) Uani 1 1 d . . . . .
C029 C 0.8613(5) 0.6188(5) 0.5367(3) 0.0329(19) Uani 1 1 d . . . . .
O02A O 0.0974(6) 0.8716(5) 1.1950(3) 0.082(3) Uani 1 1 d . . . . .
C02B C 0.6245(5) 1.0003(5) 0.7795(3) 0.0315(18) Uani 1 1 d . . . . .
C02C C 0.6390(5) 1.0819(4) 0.9446(3) 0.0287(17) Uani 1 1 d . . . . .
C02D C 0.6235(6) 1.2322(5) 0.8380(3) 0.037(2) Uani 1 1 d . . . . .
C02E C 0.4074(5) 0.4466(5) 0.7750(3) 0.0318(18) Uani 1 1 d . . . . .
C02F C 0.3744(6) 0.4679(4) 0.6835(3) 0.0324(18) Uani 1 1 d . . . . .
C02G C 0.2185(5) 0.7446(5) 0.8908(3) 0.0314(18) Uani 1 1 d . . . . .
C02H C 0.8339(5) 0.7677(5) 0.4863(3) 0.0347(19) Uani 1 1 d . . . . .
C02I C 0.1429(5) 0.8253(4) 0.9582(3) 0.0306(18) Uani 1 1 d . . . . .
C02J C 0.3826(6) 0.3105(5) 0.5744(3) 0.0351(19) Uani 1 1 d . . . . .
C02K C 0.8504(5) 0.6846(5) 0.5342(3) 0.0335(19) Uani 1 1 d . . . . .
C02L C 0.6099(5) 1.0157(5) 0.7341(3) 0.0315(18) Uani 1 1 d . . . . .
C02M C 0.1563(6) 0.8053(5) 1.0014(3) 0.035(2) Uani 1 1 d . . . . .
C02N C 0.3659(5) 0.4771(4) 0.6367(3) 0.0315(18) Uani 1 1 d . . . . .
C02O C 0.6099(6) 1.0836(5) 0.7278(3) 0.036(2) Uani 1 1 d . . . . .
C02P C 0.8463(6) 0.7617(5) 0.3647(4) 0.042(2) Uani 1 1 d . . . . .
C02Q C 0.8292(6) 0.6704(5) 0.4057(3) 0.036(2) Uani 1 1 d . . . . .
C02R C 0.1165(6) 0.7666(6) 1.1556(4) 0.048(3) Uani 1 1 d . . . . .
C02S C 0.8551(5) 0.8157(5) 0.5282(3) 0.0319(18) Uani 1 1 d . . . . .
C02T C 0.2418(6) 0.6481(5) 0.6514(3) 0.038(2) Uani 1 1 d . . . . .
H02T H 0.263296 0.649695 0.624613 0.045 Uiso 1 1 calc R U . . .
C02U C 0.7613(6) 0.8678(5) 0.8423(3) 0.039(2) Uani 1 1 d . . . . .
H02U H 0.737240 0.862548 0.867610 0.047 Uiso 1 1 calc R U . . .
C02V C 0.1348(5) 0.8929(5) 0.9592(3) 0.0319(18) Uani 1 1 d . . . . .
C02W C 0.6419(6) 1.1730(5) 0.8495(3) 0.0340(19) Uani 1 1 d . . . . .
C02X C 0.6202(6) 1.1373(4) 0.7664(3) 0.0323(18) Uani 1 1 d . . . . .
C02Y C 0.1500(6) 0.7105(5) 1.0403(3) 0.039(2) Uani 1 1 d . . . . .
C02Z C 0.4036(6) 0.2391(4) 0.6340(3) 0.0345(19) Uani 1 1 d . . . . .
C030 C 0.1516(6) 0.7546(6) 1.0820(3) 0.042(2) Uani 1 1 d . . . . .
C031 C 0.8680(6) 0.9015(5) 0.4805(4) 0.039(2) Uani 1 1 d . . . . .
C032 C 0.3973(6) 0.2481(4) 0.5864(3) 0.0341(19) Uani 1 1 d . . . . .
C033 C 0.1383(6) 0.6717(5) 0.6935(3) 0.041(2) Uani 1 1 d . . . . .
H033 H 0.088434 0.688516 0.694859 0.049 Uiso 1 1 calc R U . . .
C034 C 0.1684(6) 0.6709(5) 0.6534(3) 0.041(2) Uani 1 1 d . . . . .
H034 H 0.137995 0.686190 0.627104 0.049 Uiso 1 1 calc R U . . .
C035 C 0.6182(6) 1.2683(5) 0.9214(3) 0.041(2) Uani 1 1 d . . . . .
C036 C 0.5765(6) 0.9677(5) 1.0763(4) 0.045(2) Uani 1 1 d . . . . .
H03A H 0.538463 1.000181 1.081951 0.054 Uiso 1 1 calc R U . . .
H03B H 0.551358 0.937100 1.045197 0.054 Uiso 1 1 calc R U . . .
C037 C 0.7228(5) 0.8983(4) 0.8064(3) 0.0300(18) Uani 1 1 d . . . . .
C038 C 0.3770(6) 0.3499(5) 0.6556(3) 0.036(2) Uani 1 1 d . . . . .
C039 C 0.2595(6) 0.8026(5) 0.8828(3) 0.040(2) Uani 1 1 d . . . . .
H039 H 0.242658 0.845143 0.891060 0.048 Uiso 1 1 calc R U . . .
C03A C 0.1294(6) 0.7243(6) 1.1167(4) 0.046(2) Uani 1 1 d . . . . .
C03B C 0.8708(6) 0.8523(5) 0.8035(4) 0.045(2) Uani 1 1 d . . . . .
H03C H 0.922119 0.837683 0.802774 0.054 Uiso 1 1 calc R U . . .
C03C C 0.1298(6) 0.6421(5) 1.0387(3) 0.040(2) Uani 1 1 d . . . . .
C03D C 0.0531(6) 0.9305(6) 0.8948(3) 0.046(2) Uani 1 1 d . . . . .
H03H H 0.031672 0.962305 0.916651 0.055 Uiso 1 1 calc R U . . .
H03J H 0.013924 0.888040 0.883819 0.055 Uiso 1 1 calc R U . . .
C03E C 0.7788(6) 0.7741(5) 0.5983(3) 0.039(2) Uani 1 1 d . . . . .
C03F C 0.6129(6) 1.2817(5) 0.8744(3) 0.038(2) Uani 1 1 d . . . . .
C03G C 0.1351(5) 0.6929(5) 0.9551(3) 0.0337(19) Uani 1 1 d . . . . .
C03H C 0.8574(7) 0.7148(6) 0.3274(3) 0.048(2) Uani 1 1 d . . . . .
C03I C 0.1821(6) 0.6477(5) 0.7315(3) 0.041(2) Uani 1 1 d . . . . .
H03I H 0.161620 0.647725 0.758776 0.049 Uiso 1 1 calc R U . . .
C03J C 0.6392(6) 1.1215(4) 0.8112(3) 0.0330(19) Uani 1 1 d . . . . .
C03K C 0.8366(6) 0.8450(5) 0.8406(4) 0.042(2) Uani 1 1 d . . . . .
H03K H 0.863749 0.824533 0.865017 0.051 Uiso 1 1 calc R U . . .
C03L C 0.2839(5) 0.6226(4) 0.6893(3) 0.0298(17) Uani 1 1 d . . . . .
C03M C 0.8577(6) 0.6455(5) 0.3298(3) 0.041(2) Uani 1 1 d . . . . .
C03N C 0.8515(6) 0.8520(5) 0.4391(4) 0.042(2) Uani 1 1 d . . . . .
C03O C 0.1173(6) 0.5976(5) 0.9955(3) 0.040(2) Uani 1 1 d . . . . .
C03P C 0.6574(6) 1.0059(5) 1.0745(3) 0.040(2) Uani 1 1 d . . . . .
H03D H 0.680182 1.038951 1.104723 0.048 Uiso 1 1 calc R U . . .
H03E H 0.696837 0.973735 1.071605 0.048 Uiso 1 1 calc R U . . .
C03Q C 0.3507(6) 0.7350(7) 0.8517(4) 0.051(3) Uani 1 1 d . . . . .
H03Q H 0.396731 0.731904 0.838685 0.061 Uiso 1 1 calc R U . . .
C03R C 0.4001(6) 0.3797(5) 0.8335(3) 0.040(2) Uani 1 1 d . . . . .
H03F H 0.436144 0.347741 0.823602 0.048 Uiso 1 1 calc R U . . .
H03G H 0.342635 0.360934 0.816240 0.048 Uiso 1 1 calc R U . . .
C03S C 0.8702(6) 0.8822(5) 0.5246(3) 0.038(2) Uani 1 1 d . . . . .
C03T C 0.1184(6) 0.8377(6) 1.1573(4) 0.050(3) Uani 1 1 d . . . . .
C03U C 0.1348(6) 0.8667(5) 1.1197(3) 0.041(2) Uani 1 1 d . . . . .
C03V C 0.1530(7) 1.1204(5) 1.0206(4) 0.048(2) Uani 1 1 d . . . . .
H03L H 0.191887 1.119750 1.000292 0.057 Uiso 1 1 calc R U . . .
H03M H 0.175846 1.157224 1.048768 0.057 Uiso 1 1 calc R U . . .
C03W C 0.7317(6) 0.7177(6) 0.6043(3) 0.046(2) Uani 1 1 d . . . . .
H03W H 0.743870 0.673862 0.594428 0.055 Uiso 1 1 calc R U . . .
C03X C 0.0723(6) 1.1351(5) 0.9936(4) 0.049(3) Uani 1 1 d . . . . .
H03N H 0.035870 1.142240 1.015197 0.059 Uiso 1 1 calc R U . . .
H03O H 0.045764 1.095734 0.967917 0.059 Uiso 1 1 calc R U . . .
C040 C 0.8448(6) 0.6230(5) 0.3708(3) 0.039(2) Uani 1 1 d . . . . .
C041 C 0.6036(8) 1.1510(5) 0.6200(3) 0.049(3) Uani 1 1 d . . . . .
H04A H 0.548114 1.126749 0.603007 0.059 Uiso 1 1 calc R U . . .
H04B H 0.644184 1.124271 0.609505 0.059 Uiso 1 1 calc R U . . .
C042 C 0.5875(7) 0.9270(6) 1.1147(4) 0.054(3) Uani 1 1 d . . . . .
H04C H 0.536781 0.896236 1.110331 0.081 Uiso 1 1 calc R U . . .
H04D H 0.600201 0.957483 1.145772 0.081 Uiso 1 1 calc R U . . .
H04E H 0.632632 0.901022 1.112808 0.081 Uiso 1 1 calc R U . . .
C043 C 0.4047(9) 0.1963(6) 0.5088(4) 0.057(3) Uani 1 1 d . . . . .
H04F H 0.445043 0.233495 0.506655 0.068 Uiso 1 1 calc R U . . .
H04G H 0.349125 0.203931 0.493175 0.068 Uiso 1 1 calc R U . . .
C044 C 0.8193(7) 1.0053(5) 0.4804(5) 0.057(3) Uani 1 1 d . . . . .
H29 H 0.801560 1.003207 0.509733 0.068 Uiso 1 1 calc R U . . .
H H 0.772158 0.985762 0.452883 0.068 Uiso 1 1 calc R U . . .
C045 C 0.9512(7) 0.5885(7) 0.6019(4) 0.060(3) Uani 1 1 d . . . . .
H30 H 0.973765 0.560157 0.578713 0.073 Uiso 1 1 calc R U . . .
HA H 0.986601 0.632921 0.612487 0.073 Uiso 1 1 calc R U . . .
C046 C 0.9834(6) 0.9521(5) 0.5813(4) 0.049(3) Uani 1 1 d . . . . .
H31 H 1.000036 0.987523 0.564974 0.058 Uiso 1 1 calc R U . . .
HB H 1.011194 0.912950 0.573062 0.058 Uiso 1 1 calc R U . . .
C047 C 0.4435(6) 0.6503(5) 0.5700(4) 0.046(2) Uani 1 1 d . . . . .
H04H H 0.461596 0.626011 0.543073 0.055 Uiso 1 1 calc R U . . .
H04I H 0.487435 0.655003 0.599422 0.055 Uiso 1 1 calc R U . . .
C048 C 0.1469(7) 1.0551(5) 1.0366(3) 0.045(2) Uani 1 1 d . . . . .
H8 H 0.200430 1.050662 1.057078 0.054 Uiso 1 1 calc R U . . .
HC H 0.105516 1.053751 1.055334 0.054 Uiso 1 1 calc R U . . .
C049 C 0.2549(6) 0.6240(5) 0.7298(3) 0.038(2) Uani 1 1 d . . . . .
H049 H 0.285197 0.608755 0.756126 0.046 Uiso 1 1 calc R U . . .
C04A C -0.0121(7) 0.5351(6) 0.8422(4) 0.052(3) Uani 1 1 d . . . . .
H9 H 0.023243 0.506619 0.827730 0.063 Uiso 1 1 calc R U . . .
HD H -0.005260 0.579406 0.833154 0.063 Uiso 1 1 calc R U . . .
C04B C 0.6499(6) 1.0425(5) 1.0342(3) 0.043(2) Uani 1 1 d . . . . .
H04J H 0.607637 1.072579 1.035130 0.052 Uiso 1 1 calc R U . . .
H04K H 0.702826 1.070410 1.037053 0.052 Uiso 1 1 calc R U . . .
C04C C 0.6510(8) 1.3981(5) 0.8789(4) 0.055(3) Uani 1 1 d D . . . .
H04L H 0.705083 1.382408 0.882045 0.066 Uiso 0.3 1 calc R U P A 1
H04M H 0.650174 1.424355 0.910229 0.066 Uiso 0.3 1 calc R U P A 1
H04N H 0.696650 1.390869 0.904361 0.066 Uiso 0.7 1 calc R U P B 2
H04O H 0.628909 1.438671 0.891333 0.066 Uiso 0.7 1 calc R U P B 2
C04D C 0.5517(6) 0.8649(5) 0.9227(4) 0.041(2) Uani 1 1 d . . . . .
H04P H 0.506862 0.865575 0.894706 0.050 Uiso 1 1 calc R U . . .
H04Q H 0.538581 0.889534 0.951323 0.050 Uiso 1 1 calc R U . . .
C04E C 0.8303(6) 0.8811(5) 0.7669(4) 0.045(2) Uani 1 1 d . . . . .
H04R H 0.853698 0.885062 0.741142 0.053 Uiso 1 1 calc R U . . .
C04F C 1.0086(7) 0.9785(5) 0.6342(4) 0.053(3) Uani 1 1 d . . . . .
H32 H 0.990893 1.023034 0.641643 0.064 Uiso 1 1 calc R U . . .
HE H 0.981107 0.947420 0.649931 0.064 Uiso 1 1 calc R U . . .
C04G C 0.3254(6) 0.7971(6) 0.8624(4) 0.047(3) Uani 1 1 d . . . . .
H10 H 0.353018 0.835838 0.855815 0.057 Uiso 1 1 calc R U . . .
C04H C 0.8527(7) 0.3882(6) 0.4879(4) 0.053(3) Uani 1 1 d . . . . .
H33 H 0.813264 0.389343 0.507972 0.063 Uiso 1 1 calc R U . . .
HF H 0.832691 0.348308 0.461670 0.063 Uiso 1 1 calc R U . . .
C04I C 0.8502(8) 0.5164(6) 0.2286(4) 0.054(3) Uani 1 1 d . . . . .
H34 H 0.906660 0.531471 0.226922 0.064 Uiso 1 1 calc R U . . .
HG H 0.839788 0.466577 0.219600 0.064 Uiso 1 1 calc R U . . .
C04J C 0.7561(6) 0.9040(5) 0.7679(4) 0.041(2) Uani 1 1 d . . . . .
H04S H 0.728422 0.923235 0.742885 0.049 Uiso 1 1 calc R U . . .
C04K C 0.7597(6) 0.8377(6) 0.6127(4) 0.048(3) Uani 1 1 d . . . . .
H35 H 0.792356 0.876255 0.609294 0.058 Uiso 1 1 calc R U . . .
C04L C 0.2430(6) 0.6826(5) 0.8791(3) 0.038(2) Uani 1 1 d . . . . .
H11 H 0.213877 0.643437 0.884228 0.046 Uiso 1 1 calc R U . . .
C04M C 0.3645(8) 0.1231(6) 0.6332(4) 0.056(3) Uani 1 1 d . . . . .
H04T H 0.386501 0.082299 0.621080 0.067 Uiso 0.5 1 calc R U P C 1
H04U H 0.317932 0.129418 0.607967 0.067 Uiso 0.5 1 calc R U P C 1
H04V H 0.368182 0.093664 0.603623 0.067 Uiso 0.5 1 calc R U P D 2
H04W H 0.310074 0.138346 0.627188 0.067 Uiso 0.5 1 calc R U P D 2
C04N C 0.0153(7) 0.5447(5) 0.8949(4) 0.050(3) Uani 1 1 d . . . . .
H12 H -0.021068 0.571255 0.909882 0.060 Uiso 1 1 calc R U . . .
HH H 0.013539 0.500555 0.904380 0.060 Uiso 1 1 calc R U . . .
C04O C 1.1000(8) 0.9849(6) 0.6529(5) 0.065(3) Uani 1 1 d . . . . .
H36 H 1.127477 1.014866 0.636462 0.078 Uiso 1 1 calc R U . . .
HI H 1.117461 0.940071 0.646218 0.078 Uiso 1 1 calc R U . . .
C04P C 0.4555(7) 0.9161(6) 0.6738(4) 0.051(3) Uani 1 1 d . . . . .
H04X H 0.446644 0.944977 0.702283 0.061 Uiso 1 1 calc R U . . .
H04Y H 0.470215 0.873386 0.682394 0.061 Uiso 1 1 calc R U . . .
C04Q C 0.5604(8) 0.7951(6) 0.9269(5) 0.062(3) Uani 1 1 d . . . . .
H04Z H 0.560285 0.770556 0.894906 0.074 Uiso 1 1 calc R U . . .
HJ H 0.509373 0.776134 0.933749 0.074 Uiso 1 1 calc R U . . .
C04R C 0.1203(8) 0.4970(6) 1.0261(4) 0.054(3) Uani 1 1 d . . . . .
H13 H 0.084653 0.506528 1.047918 0.065 Uiso 1 1 calc R U . . .
HK H 0.177994 0.513765 1.043908 0.065 Uiso 1 1 calc R U . . .
C04S C 0.3105(6) 0.6775(6) 0.8597(4) 0.050(3) Uani 1 1 d . . . . .
H14 H 0.328402 0.635168 0.852094 0.060 Uiso 1 1 calc R U . . .
C04T C 0.6148(7) 1.1566(6) 0.6725(3) 0.046(2) Uani 1 1 d . . . . .
H04 H 0.671992 1.176352 0.689603 0.055 Uiso 1 1 calc R U . . .
HL H 0.577626 1.186348 0.683843 0.055 Uiso 1 1 calc R U . . .
C04U C 0.4094(7) 0.3892(6) 0.8856(3) 0.049(3) Uani 1 1 d . . . . .
H1 H 0.387326 0.430510 0.896741 0.059 Uiso 1 1 calc R U . . .
HM H 0.468385 0.395307 0.902072 0.059 Uiso 1 1 calc R U . . .
C04V C 0.4241(8) 0.7189(5) 0.5618(4) 0.061(3) Uani 1 1 d . . . . .
H2 H 0.401858 0.740445 0.587833 0.073 Uiso 1 1 calc R U . . .
HN H 0.475727 0.747465 0.562964 0.073 Uiso 1 1 calc R U . . .
C04W C 0.9283(9) 0.3225(7) 0.5433(4) 0.066(3) Uani 1 1 d . . . . .
H37 H 0.904124 0.280332 0.520482 0.098 Uiso 1 1 calc R U . . .
HO H 0.893634 0.332204 0.565238 0.098 Uiso 1 1 calc R U . . .
HP H 0.983243 0.318024 0.561250 0.098 Uiso 1 1 calc R U . . .
C04X C 0.0826(9) 1.1979(7) 0.9719(5) 0.069(4) Uani 1 1 d . . . . .
H15 H 0.115457 1.189865 0.948785 0.103 Uiso 1 1 calc R U . . .
HQ H 0.110405 1.236789 0.997088 0.103 Uiso 1 1 calc R U . . .
HR H 0.028504 1.206953 0.956049 0.103 Uiso 1 1 calc R U . . .
C04Y C 0.6667(6) 0.7265(7) 0.6248(4) 0.057(3) Uani 1 1 d . . . . .
H38 H 0.634967 0.688315 0.629470 0.069 Uiso 1 1 calc R U . . .
C04Z C 0.9346(8) 0.3793(6) 0.5172(5) 0.063(3) Uani 1 1 d . . . . .
H39 H 0.958958 0.421715 0.540472 0.076 Uiso 1 1 calc R U . . .
HS H 0.971680 0.370174 0.496219 0.076 Uiso 1 1 calc R U . . .
C050 C 0.5246(6) 0.9505(6) 0.6594(3) 0.045(2) Uani 1 1 d . . . . .
H05A H 0.532493 0.922055 0.630566 0.054 Uiso 1 1 calc R U . . .
H05B H 0.510041 0.993623 0.651375 0.054 Uiso 1 1 calc R U . . .
C051 C 0.8525(7) 0.4506(5) 0.4671(4) 0.049(3) Uani 1 1 d . . . . .
H40 H 0.893661 0.451918 0.448253 0.059 Uiso 1 1 calc R U . . .
HT H 0.797844 0.450666 0.446091 0.059 Uiso 1 1 calc R U . . .
C052 C 0.8472(8) 1.0781(6) 0.4793(5) 0.063(3) Uani 1 1 d . . . . .
H41 H 0.862539 1.079367 0.449172 0.075 Uiso 1 1 calc R U . . .
HU H 0.800595 1.103567 0.479783 0.075 Uiso 1 1 calc R U . . .
C055 C 0.6142(9) 1.2202(7) 0.6068(5) 0.071(4) Uani 1 1 d . . . . .
H05C H 0.599602 1.213378 0.571805 0.086 Uiso 1 1 calc R U . . .
H05D H 0.574133 1.246573 0.618257 0.086 Uiso 1 1 calc R U . . .
C056 C 0.1097(9) 0.4218(6) 1.0063(5) 0.064(3) Uani 1 1 d . . . . .
H16 H 0.054113 0.407364 0.984849 0.077 Uiso 1 1 calc R U . . .
HV H 0.113811 0.397775 1.032850 0.077 Uiso 1 1 calc R U . . .
C057 C 0.4224(9) 0.1296(6) 0.4848(4) 0.064(3) Uani 1 1 d . . . . .
H05E H 0.426351 0.132128 0.452298 0.077 Uiso 1 1 calc R U . . .
H05F H 0.475864 0.120436 0.502565 0.077 Uiso 1 1 calc R U . . .
C058 C 0.6935(7) 0.8453(7) 0.6321(4) 0.060(3) Uani 1 1 d . . . . .
H058 H 0.679960 0.888992 0.641020 0.072 Uiso 1 1 calc R U . . .
C059 C 0.3641(9) 0.7162(7) 0.5156(5) 0.071(4) Uani 1 1 d . . . . .
H05G H 0.318004 0.679851 0.511321 0.085 Uiso 1 1 calc R U . . .
H05H H 0.391294 0.704054 0.489715 0.085 Uiso 1 1 calc R U . . .
C05A C 0.3759(6) 0.9012(7) 0.6344(4) 0.060(3) Uani 1 1 d . . . . .
H05I H 0.384184 0.870333 0.606639 0.072 Uiso 1 1 calc R U . . .
H05J H 0.363414 0.943688 0.624497 0.072 Uiso 1 1 calc R U . . .
C05B C 0.3873(10) 0.2647(7) 0.8814(5) 0.078(4) Uani 1 1 d . . . . .
H05K H 0.360955 0.249341 0.847448 0.117 Uiso 1 1 calc R U . . .
H05L H 0.369569 0.231708 0.898741 0.117 Uiso 1 1 calc R U . . .
H05M H 0.447016 0.269432 0.886450 0.117 Uiso 1 1 calc R U . . .
C05C C 0.4916(7) 0.5856(6) 0.8367(4) 0.052(3) Uani 1 1 d . . . . .
H05N H 0.508662 0.544602 0.847183 0.063 Uiso 1 1 calc R U . . .
H05O H 0.485183 0.616920 0.864736 0.063 Uiso 1 1 calc R U . . .
C05D C 0.9172(9) 1.1120(7) 0.5190(5) 0.071(4) Uani 1 1 d . . . . .
H42 H 0.939652 1.154836 0.512176 0.086 Uiso 1 1 calc R U . . .
HW H 0.960979 1.083118 0.522031 0.086 Uiso 1 1 calc R U . . .
C05E C 0.1152(9) 0.9545(7) 1.2642(4) 0.067(3) Uani 1 1 d . . . . .
H17 H 0.063334 0.930806 1.267335 0.080 Uiso 1 1 calc R U . . .
HX H 0.114271 1.003618 1.271252 0.080 Uiso 1 1 calc R U . . .
C05F C 0.0639(8) 0.9603(8) 0.8532(5) 0.075(4) Uani 1 1 d . . . . .
HY H 0.009904 0.961507 0.831864 0.090 Uiso 0.6 1 calc R U P E 2
HZ H 0.095770 0.933136 0.834902 0.090 Uiso 0.6 1 calc R U P E 2
H18 H 0.037756 0.922963 0.825845 0.090 Uiso 0.4 1 calc R U P F 1
H53 H 0.025181 0.993532 0.852092 0.090 Uiso 0.4 1 calc R U P F 1
C05G C 0.3642(9) 0.3288(7) 0.8982(4) 0.065(3) Uani 1 1 d . . . . .
H05P H 0.374433 0.336311 0.933174 0.078 Uiso 1 1 calc R U . . .
H05Q H 0.304518 0.326822 0.885007 0.078 Uiso 1 1 calc R U . . .
C05H C 0.6431(8) 1.3294(7) 1.0008(4) 0.065(4) Uani 1 1 d D . . . .
H05R H 0.695491 1.310841 1.004058 0.078 Uiso 0.6 1 calc R U P G 1
H05S H 0.608511 1.304399 1.016801 0.078 Uiso 0.6 1 calc R U P G 1
H05T H 0.703364 1.336640 1.005382 0.078 Uiso 0.4 1 calc R U P H 2
H05U H 0.628084 1.289273 1.013351 0.078 Uiso 0.4 1 calc R U P H 2
C05I C 0.6263(11) 1.4140(8) 0.7957(5) 0.094(5) Uani 1 1 d D . . . .
H05V H 0.570375 1.388041 0.785950 0.112 Uiso 0.3 1 calc R U P I 1
H05W H 0.664429 1.380591 0.793099 0.112 Uiso 0.3 1 calc R U P I 1
H05X H 0.607631 1.458301 0.802372 0.112 Uiso 0.7 1 calc R U P J 2
H05Y H 0.577933 1.379552 0.790876 0.112 Uiso 0.7 1 calc R U P J 2
C05J C 0.6473(7) 0.7899(8) 0.6386(4) 0.068(4) Uani 1 1 d . . . . .
H43 H 0.602385 0.795255 0.652403 0.081 Uiso 1 1 calc R U . . .
C05K C 0.8434(9) 0.5382(6) 0.2786(4) 0.068(4) Uani 1 1 d . . . . .
H44 H 0.785274 0.531560 0.279846 0.082 Uiso 1 1 calc R U . . .
H54 H 0.874473 0.511790 0.299644 0.082 Uiso 1 1 calc R U . . .
C05L C 0.8921(13) 1.1263(11) 0.5655(6) 0.118(7) Uani 1 1 d . . . . .
H45 H 0.849233 1.155377 0.562658 0.177 Uiso 1 1 calc R U . . .
H55 H 0.939807 1.149027 0.591086 0.177 Uiso 1 1 calc R U . . .
H56 H 0.870946 1.083864 0.572624 0.177 Uiso 1 1 calc R U . . .
C05M C 0.4011(11) 0.5669(9) 0.3729(5) 0.089(5) Uani 1 1 d . . . . .
H05Z H 0.344374 0.558289 0.353552 0.133 Uiso 1 1 calc R U . . .
H57 H 0.436525 0.546048 0.354470 0.133 Uiso 1 1 calc R U . . .
H58 H 0.419517 0.615566 0.382496 0.133 Uiso 1 1 calc R U . . .
C05N C 0.5563(7) 0.6168(8) 0.8198(4) 0.072(4) Uani 1 1 d . . . . .
H05 H 0.540831 0.659019 0.810611 0.086 Uiso 1 1 calc R U . . .
H59 H 0.562046 0.586382 0.791183 0.086 Uiso 1 1 calc R U . . .
C05O C 0.1507(14) 0.7106(9) 1.2176(6) 0.105(7) Uani 1 1 d . . . . .
H19 H 0.203165 0.741459 1.231272 0.126 Uiso 1 1 calc R U . . .
H60 H 0.160761 0.671133 1.196092 0.126 Uiso 1 1 calc R U . . .
C05P C 0.3590(9) 0.0755(7) 0.4825(5) 0.073(4) Uani 1 1 d . . . . .
H3 H 0.305781 0.084877 0.464656 0.087 Uiso 1 1 calc R U . . .
H61 H 0.354872 0.073594 0.515053 0.087 Uiso 1 1 calc R U . . .
C05Q C 0.7903(9) 0.5447(8) 0.1941(5) 0.075(4) Uani 1 1 d . . . . .
H46 H 0.734145 0.524061 0.192839 0.090 Uiso 1 1 calc R U . . .
H62 H 0.794847 0.593669 0.206627 0.090 Uiso 1 1 calc R U . . .
C05R C 0.8885(11) 0.7454(9) 0.1449(5) 0.092(5) Uani 1 1 d . . . . .
H47 H 0.889739 0.700789 0.126551 0.139 Uiso 1 1 calc R U . . .
H63 H 0.939641 0.774963 0.148007 0.139 Uiso 1 1 calc R U . . .
H64 H 0.841916 0.764573 0.128631 0.139 Uiso 1 1 calc R U . . .
C05S C 0.1727(13) 0.4015(8) 0.9794(6) 0.096(6) Uani 1 1 d . . . . .
H20 H 0.157742 0.353303 0.963830 0.115 Uiso 1 1 calc R U . . .
H65 H 0.171767 0.427953 0.954333 0.115 Uiso 1 1 calc R U . . .
C05T C 0.3021(9) 0.8695(11) 0.6489(6) 0.102(6) Uani 1 1 d . . . . .
H4 H 0.253162 0.861869 0.622287 0.154 Uiso 1 1 calc R U . . .
H66 H 0.293000 0.899871 0.676135 0.154 Uiso 1 1 calc R U . . .
H67 H 0.312920 0.826413 0.657477 0.154 Uiso 1 1 calc R U . . .
C05U C 0.8316(12) 0.7737(9) 0.2657(6) 0.100(6) Uani 1 1 d . . . . .
H48 H 0.842286 0.818719 0.286902 0.120 Uiso 1 1 calc R U . . .
H68 H 0.772580 0.756304 0.259409 0.120 Uiso 1 1 calc R U . . .
C05V C 0.6386(8) 0.6329(8) 0.8566(5) 0.078(4) Uani 1 1 d . . . . .
H5 H 0.654018 0.590519 0.865558 0.094 Uiso 1 1 calc R U . . .
H69 H 0.632438 0.662818 0.885310 0.094 Uiso 1 1 calc R U . . .
C05W C 0.3754(13) 0.0055(8) 0.4582(7) 0.107(6) Uani 1 1 d . . . . .
H6 H 0.338258 -0.008540 0.426364 0.160 Uiso 1 1 calc R U . . .
H70 H 0.365950 -0.027927 0.477144 0.160 Uiso 1 1 calc R U . . .
H71 H 0.432386 0.008992 0.455766 0.160 Uiso 1 1 calc R U . . .
C05X C -0.1023(11) 0.5020(8) 0.8222(5) 0.090(5) Uani 1 1 d . . . . .
H72 H -0.114891 0.491588 0.787102 0.107 Uiso 0.5 1 calc R U P K 2
H73 H -0.109721 0.458874 0.832756 0.107 Uiso 0.5 1 calc R U P K 2
H21 H -0.108289 0.455490 0.827755 0.107 Uiso 0.5 1 calc R U P L 1
H74 H -0.137443 0.527637 0.838810 0.107 Uiso 0.5 1 calc R U P L 1
C05Y C 0.8511(15) 0.7803(9) 0.2208(5) 0.119(8) Uani 1 1 d . . . . .
H49 H 0.799648 0.789534 0.200828 0.143 Uiso 1 1 calc R U . . .
H75 H 0.889942 0.822809 0.228749 0.143 Uiso 1 1 calc R U . . .
C05Z C 0.0997(12) 0.7367(11) 1.2895(6) 0.103(6) Uani 1 1 d . . . . .
H22 H 0.054348 0.757567 1.272879 0.123 Uiso 1 1 calc R U . . .
H76 H 0.148241 0.772034 1.302725 0.123 Uiso 1 1 calc R U . . .
C060 C 0.641(2) 1.4416(13) 0.8444(8) 0.049(8) Uani 0.3 1 d D U P M 1
H06A H 0.594846 1.466325 0.848524 0.059 Uiso 0.3 1 calc R U P M 1
H06B H 0.690971 1.475434 0.853299 0.059 Uiso 0.3 1 calc R U P M 1
C061 C 0.3813(12) 0.0877(11) 0.7589(6) 0.117(7) Uani 1 1 d . . . . .
H06C H 0.360197 0.120818 0.779476 0.176 Uiso 1 1 calc R U . . .
H06D H 0.435330 0.080201 0.775968 0.176 Uiso 1 1 calc R U . . .
H06E H 0.343436 0.045199 0.749466 0.176 Uiso 1 1 calc R U . . .
C062 C 0.8002(12) 0.5349(9) 0.1449(5) 0.098(6) Uani 1 1 d . . . . .
H50 H 0.778280 0.488385 0.128324 0.146 Uiso 1 1 calc R U . . .
H77 H 0.858552 0.544063 0.145873 0.146 Uiso 1 1 calc R U . . .
H78 H 0.770313 0.565848 0.128146 0.146 Uiso 1 1 calc R U . . .
C063 C 0.1177(14) 0.6874(10) 1.2579(6) 0.105(6) Uani 1 1 d . . . . .
H23 H 0.067470 0.654167 1.243210 0.126 Uiso 1 1 calc R U . . .
H79 H 0.159060 0.663872 1.275509 0.126 Uiso 1 1 calc R U . . .
C064 C 0.3453(11) 0.4925(8) 0.4202(5) 0.081(4) Uani 1 1 d . U . . .
H06F H 0.337864 0.453652 0.393504 0.098 Uiso 1 1 calc R U . . .
H06G H 0.294693 0.513402 0.414237 0.098 Uiso 1 1 calc R U . . .
C065 C 0.6959(12) 1.2607(10) 0.6252(7) 0.120(8) Uani 1 1 d . . . . .
H06H H 0.699780 1.297349 0.608026 0.180 Uiso 1 1 calc R U . . .
H06I H 0.737796 1.232172 0.620694 0.180 Uiso 1 1 calc R U . . .
H06J H 0.704607 1.279660 0.659024 0.180 Uiso 1 1 calc R U . . .
C066 C 0.1271(13) 0.9316(10) 1.2150(7) 0.112(6) Uani 1 1 d . U . . .
H24 H 0.102248 0.961492 1.194598 0.134 Uiso 1 1 calc R U . . .
H80 H 0.186727 0.937583 1.217202 0.134 Uiso 1 1 calc R U . . .
C067 C 0.4059(13) 0.5370(11) 0.4169(7) 0.113(6) Uani 1 1 d . U . . .
H06K H 0.456192 0.515588 0.421829 0.136 Uiso 1 1 calc R U . . .
H06L H 0.414494 0.575272 0.444111 0.136 Uiso 1 1 calc R U . . .
C068 C 0.3882(15) 0.1120(11) 0.7183(6) 0.137(10) Uani 1 1 d . . . . .
H06M H 0.413440 0.159532 0.731186 0.165 Uiso 0.5 1 calc R U P N 1
H06N H 0.431922 0.088963 0.708295 0.165 Uiso 0.5 1 calc R U P N 1
H06O H 0.356759 0.150317 0.719307 0.165 Uiso 0.5 1 calc R U P O 2
H06P H 0.446468 0.132555 0.726294 0.165 Uiso 0.5 1 calc R U P O 2
C069 C 0.0745(13) 0.7099(12) 1.3308(6) 0.133(9) Uani 1 1 d . . . . .
H25 H 0.014497 0.700329 1.323695 0.199 Uiso 1 1 calc R U . . .
H81 H 0.095171 0.743971 1.360231 0.199 Uiso 1 1 calc R U . . .
H82 H 0.097756 0.668570 1.334599 0.199 Uiso 1 1 calc R U . . .
C06A C 0.3483(10) 0.4648(7) 0.4629(4) 0.074(4) Uani 1 1 d . U . . .
H06Q H 0.292680 0.442597 0.461271 0.089 Uiso 1 1 calc R U . . .
H06R H 0.385008 0.429997 0.463410 0.089 Uiso 1 1 calc R U . . .
C06B C 0.6315(12) 0.8083(10) 1.0030(7) 0.113(6) Uani 1 1 d . U . . .
H06S H 0.655427 0.855334 1.006813 0.169 Uiso 1 1 calc R U . . .
H06T H 0.665019 0.787884 1.026851 0.169 Uiso 1 1 calc R U . . .
H06U H 0.575613 0.806330 1.007077 0.169 Uiso 1 1 calc R U . . .
C06D C 0.3279(13) 0.7834(10) 0.5102(6) 0.112(6) Uani 1 1 d . . . . .
H06V H 0.291955 0.777871 0.478308 0.168 Uiso 1 1 calc R U . . .
H06W H 0.372965 0.820273 0.515280 0.168 Uiso 1 1 calc R U . . .
H06X H 0.296421 0.793950 0.533777 0.168 Uiso 1 1 calc R U . . .
C06E C 1.1264(12) 1.0134(9) 0.7063(5) 0.104(6) Uani 1 1 d . . . . .
H51 H 1.112129 1.058940 0.712793 0.156 Uiso 1 1 calc R U . . .
H83 H 1.185807 1.015224 0.717779 0.156 Uiso 1 1 calc R U . . .
H84 H 1.098075 0.984476 0.722542 0.156 Uiso 1 1 calc R U . . .
C06F C 0.3354(15) 0.1143(11) 0.6765(8) 0.045(5) Uani 0.5 1 d . . P P 1
H06Y H 0.303752 0.151476 0.683270 0.054 Uiso 0.5 1 calc R U P P 1
H85 H 0.295812 0.072093 0.667186 0.054 Uiso 0.5 1 calc R U P P 1
C06G C 0.7078(10) 0.6665(16) 0.8397(8) 0.172(13) Uani 1 1 d . . . . .
H06Z H 0.716647 0.636122 0.812336 0.258 Uiso 1 1 calc R U . . .
H86 H 0.758277 0.676652 0.865378 0.258 Uiso 1 1 calc R U . . .
H87 H 0.693046 0.708387 0.830492 0.258 Uiso 1 1 calc R U . . .
C06H C 0.6601(15) 1.4024(9) 1.0244(8) 0.065(6) Uani 0.6 1 d D U P Q 1
H06 H 0.704760 1.424319 1.013268 0.078 Uiso 0.6 1 calc R U P Q 1
H88 H 0.680868 1.405670 1.058923 0.078 Uiso 0.6 1 calc R U P Q 1
C06I C 0.8797(16) 0.7394(16) 0.1923(7) 0.165(12) Uani 1 1 d . . . . .
H52 H 0.846024 0.695008 0.187659 0.198 Uiso 1 1 calc R U . . .
H89 H 0.935258 0.735441 0.210546 0.198 Uiso 1 1 calc R U . . .
C12 C 0.6296(12) 0.7754(10) 0.9608(7) 0.103(6) Uani 1 1 d . U . . .
H12A H 0.620506 0.726222 0.959266 0.124 Uiso 1 1 calc R U . . .
H12B H 0.682114 0.787108 0.952752 0.124 Uiso 1 1 calc R U . . .
C06L C 0.1891(14) 0.9358(12) 1.2969(8) 0.129(7) Uani 1 1 d . U . . .
H26 H 0.193845 0.888441 1.284552 0.154 Uiso 1 1 calc R U . . .
H90 H 0.238852 0.964109 1.295089 0.154 Uiso 1 1 calc R U . . .
C06N C 0.1889(14) 0.9426(13) 1.3443(6) 0.138(9) Uani 1 1 d . . . . .
H27 H 0.147035 0.908107 1.347581 0.207 Uiso 1 1 calc R U . . .
H91 H 0.176546 0.987358 1.356123 0.207 Uiso 1 1 calc R U . . .
H92 H 0.242901 0.936976 1.362740 0.207 Uiso 1 1 calc R U . . .
C06O C 0.632(2) 1.4531(18) 0.7587(11) 0.082(9) Uani 0.5 1 d D U P M 1
H7 H 0.593671 1.486368 0.759110 0.123 Uiso 0.5 1 calc R U P M 1
H93 H 0.616708 1.422603 0.727539 0.123 Uiso 0.5 1 calc R U P M 1
H94 H 0.687714 1.476334 0.764867 0.123 Uiso 0.5 1 calc R U P M 1
C06P C 0.2575(14) 0.4129(15) 1.0114(12) 0.201(16) Uani 1 1 d . . . . .
H28 H 0.296337 0.400136 0.992718 0.302 Uiso 1 1 calc R U . . .
H95 H 0.259091 0.385503 1.035527 0.302 Uiso 1 1 calc R U . . .
H96 H 0.272438 0.460637 1.026882 0.302 Uiso 1 1 calc R U . . .
N1 N -0.0995(5) 0.7003(4) 0.8026(3) 0.0406(18) Uani 1 1 d . . . . .
N2 N 1.1010(5) 0.8208(4) 0.6815(3) 0.045(2) Uani 1 1 d . . . . .
C1 C 1.1530(6) 0.8332(5) 0.7138(3) 0.042(2) Uani 1 1 d . . . . .
C4 C -0.1524(6) 0.6929(6) 0.7700(4) 0.045(2) Uani 1 1 d . . . . .
C2 C 1.2216(6) 0.8455(7) 0.7557(4) 0.060(3) Uani 1 1 d . . . . .
H2A H 1.271662 0.862997 0.747818 0.090 Uiso 1 1 calc R U . . .
H2B H 1.228843 0.803239 0.766461 0.090 Uiso 1 1 calc R U . . .
H2C H 1.210434 0.878456 0.780878 0.090 Uiso 1 1 calc R U . . .
C3 C -0.2202(6) 0.6864(7) 0.7279(4) 0.060(3) Uani 1 1 d . . . . .
H3A H -0.198383 0.686765 0.700068 0.090 Uiso 1 1 calc R U . . .
H3B H -0.251207 0.724050 0.732197 0.090 Uiso 1 1 calc R U . . .
H3C H -0.256581 0.643846 0.723257 0.090 Uiso 1 1 calc R U . . .
C5 C 0.6159(19) 1.3902(12) 1.0259(10) 0.049(7) Uani 0.4 1 d D U P Q 2
H5A H 0.652722 1.406058 1.058110 0.059 Uiso 0.4 1 calc R U P Q 2
H5B H 0.618560 1.426933 1.008267 0.059 Uiso 0.4 1 calc R U P Q 2
C6 C 0.5898(14) 1.4419(11) 1.0168(7) 0.060(5) Uani 0.6 1 d . U P Q 1
H6A H 0.610762 1.490372 1.029342 0.073 Uiso 0.6 1 calc R U P Q 1
H6B H 0.564852 1.435723 0.982327 0.073 Uiso 0.6 1 calc R U P Q 1
C7 C 0.531(2) 1.3726(18) 1.0292(13) 0.063(8) Uani 0.4 1 d . U P Q 2
H7A H 0.529896 1.339322 1.049695 0.076 Uiso 0.4 1 calc R U P Q 2
H7B H 0.495838 1.351352 0.997188 0.076 Uiso 0.4 1 calc R U P Q 2
C0 C 0.6817(10) 1.4084(10) 0.8378(6) 0.064(5) Uani 0.7 1 d D U P M 2
H0A H 0.722561 1.449817 0.848087 0.077 Uiso 0.7 1 calc R U P M 2
H0B H 0.711525 1.370486 0.829712 0.077 Uiso 0.7 1 calc R U P M 2
C8 C 0.646(3) 1.408(2) 0.7494(10) 0.111(13) Uani 0.5 1 d D U P M 2
H8A H 0.659320 1.453582 0.743533 0.166 Uiso 0.5 1 calc R U P M 2
H8B H 0.599217 1.383368 0.724305 0.166 Uiso 0.5 1 calc R U P M 2
H8C H 0.693837 1.384615 0.749624 0.166 Uiso 0.5 1 calc R U P M 2
C10 C 0.1142(14) 1.0379(12) 0.8755(7) 0.060(5) Uani 0.6 1 d . U P R 2
H10A H 0.077537 1.066912 0.888168 0.072 Uiso 0.6 1 calc R U P R 2
H10B H 0.161778 1.036973 0.901943 0.072 Uiso 0.6 1 calc R U P R 2
C11 C 0.1422(19) 1.0652(14) 0.8393(11) 0.139(10) Uani 0.8 1 d . U P R 2
H11A H 0.094959 1.065806 0.813090 0.209 Uiso 0.8 1 calc R U P R 2
H11B H 0.179766 1.037189 0.827531 0.209 Uiso 0.8 1 calc R U P R 2
H11C H 0.170749 1.111222 0.852673 0.209 Uiso 0.8 1 calc R U P R 2
C9 C 0.128(2) 0.991(2) 0.8381(14) 0.079(10) Uani 0.4 1 d . U P R 1
H9A H 0.160440 0.959210 0.824597 0.094 Uiso 0.4 1 calc R U P R 1
H9B H 0.109719 1.021713 0.816456 0.094 Uiso 0.4 1 calc R U P R 1
C46 C 0.163(6) 1.023(5) 0.882(4) 0.11(3) Uani 0.2 1 d . U P R 1
H46A H 0.221846 1.019343 0.888554 0.158 Uiso 0.2 1 calc R U P R 1
H46B H 0.138373 1.002490 0.903560 0.158 Uiso 0.2 1 calc R U P R 1
H46C H 0.155904 1.070360 0.885146 0.158 Uiso 0.2 1 calc R U P R 1
C20 C -0.161(3) 0.545(2) 0.8372(16) 0.128(15) Uani 0.5 1 d . U P S 2
H20C H -0.169743 0.536772 0.867476 0.193 Uiso 0.5 1 calc R U P S 2
H20D H -0.213698 0.534296 0.813101 0.193 Uiso 0.5 1 calc R U P S 2
H20E H -0.139089 0.592584 0.841061 0.193 Uiso 0.5 1 calc R U P S 2
C28 C 0.530(3) 1.422(3) 1.0389(17) 0.107(13) Uani 0.5 1 d . U P Q 1
H28A H 0.486003 1.390053 1.015808 0.160 Uiso 0.5 1 calc R U P Q 1
H28B H 0.507772 1.461575 1.051786 0.160 Uiso 0.5 1 calc R U P Q 1
H28C H 0.554680 1.400462 1.064736 0.160 Uiso 0.5 1 calc R U P Q 1
C35 C 0.494(5) 1.437(4) 1.050(3) 0.22(4) Uani 0.5 1 d . U P Q 2
H35A H 0.458107 1.451666 1.024037 0.333 Uiso 0.5 1 calc R U P Q 2
H35B H 0.538872 1.473164 1.067016 0.333 Uiso 0.5 1 calc R U P Q 2
H35C H 0.462277 1.424726 1.071975 0.333 Uiso 0.5 1 calc R U P Q 2
C14 C 0.912(2) 0.5945(13) 0.6746(11) 0.082(9) Uani 0.5 1 d D U P T 1
H14A H 0.859565 0.606306 0.657441 0.099 Uiso 0.5 1 calc R U P T 1
H14B H 0.947390 0.635988 0.694411 0.099 Uiso 0.5 1 calc R U P T 1
C15 C 0.898(3) 0.544(2) 0.7035(15) 0.20(3) Uani 0.5 1 d D U P T 1
H15A H 0.855415 0.555222 0.719805 0.298 Uiso 1 1 calc R U . T 1
H15B H 0.948954 0.542964 0.726999 0.298 Uiso 1 1 calc R U . T 1
H15C H 0.879847 0.498879 0.682703 0.298 Uiso 1 1 calc R U . T 1
C13 C 0.9534(12) 0.5579(12) 0.6416(7) 0.135(9) Uani 1 1 d D . . . .
H13A H 1.011151 0.557655 0.658374 0.162 Uiso 0.5 1 calc R U P T 1
H13B H 0.926048 0.510613 0.630632 0.162 Uiso 0.5 1 calc R U P T 1
H13C H 0.915597 0.579611 0.658423 0.162 Uiso 0.5 1 calc R U P T 2
H13D H 1.009218 0.573219 0.662744 0.162 Uiso 0.5 1 calc R U P T 2
C205 C 0.3715(18) 0.0842(15) 0.6708(11) 0.066(7) Uani 0.5 1 d . . P P 2
H20A H 0.319179 0.053163 0.663058 0.080 Uiso 0.5 1 calc R U P P 2
H20B H 0.414431 0.055649 0.667057 0.080 Uiso 0.5 1 calc R U P P 2
C16 C -0.130(2) 0.5002(17) 0.7687(11) 0.090(9) Uani 0.5 1 d . U P S 1
H16A H -0.082669 0.513451 0.757035 0.135 Uiso 0.5 1 calc R U P S 1
H16B H -0.169925 0.531528 0.763053 0.135 Uiso 0.5 1 calc R U P S 1
H16C H -0.156051 0.454491 0.751949 0.135 Uiso 0.5 1 calc R U P S 1
C18 C 0.845(3) 0.460(3) 0.6276(19) 0.152(18) Uani 0.5 1 d D U P T 2
C17 C 0.935(3) 0.483(3) 0.641(2) 0.17(2) Uani 0.5 1 d D U P T 2
H17A H 0.960716 0.456616 0.618483 0.203 Uiso 0.5 1 calc R U P T 2
H17B H 0.959194 0.474278 0.673170 0.203 Uiso 0.5 1 calc R U P T 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd01 P005 2.204(2) . ?
Pd01 Cl07 2.404(2) . ?
Pd01 Cl0B 2.283(2) . ?
Pd01 Cl0C 2.328(2) . ?
Pd02 P006 2.199(2) . ?
Pd02 Cl07 2.325(2) . ?
Pd02 Cl0C 2.404(2) . ?
Pd02 Cl0E 2.280(2) . ?
Pd03 P0F 2.215(2) . ?
Pd03 Cl0H 2.288(2) . ?
Pd03 Cl0O 2.269(3) . ?
Pd03 N2 2.111(8) . ?
Pd04 P08 2.210(2) . ?
Pd04 Cl0K 2.291(2) . ?
Pd04 Cl0N 2.284(2) . ?
Pd04 N1 2.094(8) . ?
P005 C01E 1.839(9) . ?
P005 C023 1.851(8) . ?
P005 C03L 1.797(9) . ?
P006 C01Y 1.844(8) . ?
P006 C02B 1.835(10) . ?
P006 C037 1.797(9) . ?
P08 C02G 1.813(9) . ?
P08 C02I 1.853(9) . ?
P08 C03G 1.827(9) . ?
S009 C01X 1.803(9) . ?
S009 C02J 1.811(9) . ?
S00A C027 1.814(9) . ?
S00A C02C 1.807(9) . ?
S00D C01M 1.806(9) . ?
S00D C01R 1.795(9) . ?
P0F C02K 1.846(9) . ?
P0F C02S 1.852(9) . ?
P0F C03E 1.809(10) . ?
S00G C02D 1.790(9) . ?
S00G C02X 1.801(9) . ?
S00I C024 1.818(9) . ?
S00I C040 1.801(10) . ?
S00J C01W 1.819(9) . ?
S00J C03U 1.790(11) . ?
S00L C02P 1.792(11) . ?
S00L C03N 1.788(10) . ?
S00M C03A 1.790(12) . ?
S00M C03C 1.810(10) . ?
O00P C021 1.372(11) . ?
O00P C047 1.444(11) . ?
O00Q C01J 1.367(10) . ?
O00Q C05C 1.441(11) . ?
O00R C02V 1.380(10) . ?
O00R C03D 1.438(12) . ?
O00S C01O 1.358(11) . ?
O00S C04D 1.463(11) . ?
O00T C029 1.384(10) . ?
O00T C045 1.442(13) . ?
O00U C01B 1.382(9) . ?
O00U C04B 1.430(11) . ?
O00V C02L 1.371(10) . ?
O00V C050 1.444(11) . ?
O00W C032 1.341(11) . ?
O00W C043 1.423(12) . ?
O00X C025 1.377(11) . ?
O00X C04N 1.469(12) . ?
O00Y C01T 1.369(11) . ?
O00Y C051 1.411(11) . ?
O00Z C031 1.368(11) . ?
O00Z C044 1.444(13) . ?
O010 C02E 1.373(10) . ?
O010 C03R 1.447(11) . ?
O011 C03S 1.385(11) . ?
O011 C046 1.479(12) . ?
O012 C01K 1.361(11) . ?
O012 C048 1.423(11) . ?
O013 C03O 1.362(12) . ?
O013 C04R 1.428(13) . ?
O014 C02O 1.376(10) . ?
O014 C04T 1.441(12) . ?
O015 C019 1.357(10) . ?
O015 C06A 1.394(14) . ?
O016 C035 1.355(11) . ?
O016 C05H 1.418(12) . ?
O017 C03F 1.368(11) . ?
O017 C04C 1.432(13) . ?
O018 C02Z 1.374(11) . ?
O018 C04M 1.423(13) . ?
C019 C01X 1.449(12) . ?
C019 C021 1.388(13) . ?
O01A C03M 1.355(11) . ?
O01A C05K 1.394(14) . ?
C01B C01O 1.408(11) . ?
C01B C02C 1.407(11) . ?
O01C C02R 1.387(12) . ?
O01C C05O 1.404(19) . ?
C01D C01F 1.400(12) . ?
C01D C027 1.369(12) . ?
C01D C02W 1.399(12) . ?
C01E C01J 1.405(11) . ?
C01E C02F 1.383(12) . ?
C01F C01Q 1.381(11) . ?
C01F C02C 1.392(11) . ?
O01H C03H 1.375(11) . ?
O01H C05U 1.376(16) . ?
C01I C01S 1.393(12) . ?
C01I C01X 1.388(11) . ?
C01I C02N 1.382(12) . ?
C01J C02E 1.452(13) . ?
C01K C01W 1.401(13) . ?
C01K C02V 1.426(12) . ?
C01M C01Z 1.390(12) . ?
C01M C02E 1.400(12) . ?
C01N C028 1.410(12) . ?
C01N C030 1.383(14) . ?
C01N C03U 1.384(13) . ?
C01O C01Y 1.403(11) . ?
C01P C01V 1.364(12) . ?
C01P C02H 1.442(13) . ?
C01P C02K 1.375(12) . ?
C01Q C01Y 1.400(12) . ?
C01Q C022 1.418(12) . ?
C01R C02Z 1.394(12) . ?
C01R C038 1.379(13) . ?
C01S C02J 1.379(12) . ?
C01S C038 1.379(12) . ?
C01T C024 1.408(12) . ?
C01T C029 1.437(13) . ?
C01U C020 1.386(13) . ?
C01U C02P 1.398(13) . ?
C01U C02Q 1.374(13) . ?
C01V C024 1.361(13) . ?
C01V C02Q 1.428(12) . ?
C01W C028 1.383(13) . ?
C01Z C02F 1.384(12) . ?
C01Z C038 1.390(12) . ?
C020 C02H 1.389(12) . ?
C020 C03N 1.396(14) . ?
C021 C023 1.395(12) . ?
C022 C02B 1.392(12) . ?
C022 C03J 1.400(12) . ?
C023 C02N 1.389(12) . ?
C025 C03G 1.397(13) . ?
C025 C03O 1.446(13) . ?
C026 C02M 1.421(13) . ?
C026 C02Y 1.397(12) . ?
C026 C03G 1.389(12) . ?
C027 C035 1.396(13) . ?
C028 C02M 1.361(12) . ?
C029 C02K 1.385(13) . ?
O02A C03T 1.349(13) . ?
O02A C066 1.26(2) . ?
C02B C02L 1.408(12) . ?
C02D C02W 1.359(13) . ?
C02D C03F 1.398(13) . ?
C02F C02N 1.410(11) . ?
C02G C039 1.396(13) . ?
C02G C04L 1.382(13) . ?
C02H C02S 1.386(12) . ?
C02I C02M 1.387(12) . ?
C02I C02V 1.394(13) . ?
C02J C032 1.413(13) . ?
C02L C02O 1.430(13) . ?
C02O C02X 1.402(12) . ?
C02P C03H 1.389(14) . ?
C02Q C040 1.378(13) . ?
C02R C03A 1.388(15) . ?
C02R C03T 1.438(17) . ?
C02S C03S 1.383(13) . ?
C02T H02T 0.9500 . ?
C02T C034 1.381(13) . ?
C02T C03L 1.397(12) . ?
C02U H02U 0.9500 . ?
C02U C037 1.392(13) . ?
C02U C03K 1.409(13) . ?
C02W C03J 1.393(12) . ?
C02X C03J 1.393(12) . ?
C02Y C030 1.388(14) . ?
C02Y C03C 1.392(14) . ?
C02Z C032 1.435(12) . ?
C030 C03A 1.391(13) . ?
C031 C03N 1.395(14) . ?
C031 C03S 1.423(14) . ?
C033 H033 0.9500 . ?
C033 C034 1.395(14) . ?
C033 C03I 1.393(14) . ?
C034 H034 0.9500 . ?
C035 C03F 1.449(13) . ?
C036 H03A 0.9900 . ?
C036 H03B 0.9900 . ?
C036 C03P 1.524(14) . ?
C036 C042 1.511(14) . ?
C037 C04J 1.400(13) . ?
C039 H039 0.9500 . ?
C039 C04G 1.392(13) . ?
C03B H03C 0.9500 . ?
C03B C03K 1.379(15) . ?
C03B C04E 1.397(15) . ?
C03C C03O 1.389(14) . ?
C03D H03H 0.9900 . ?
C03D H03J 0.9900 . ?
C03D C05F 1.508(15) . ?
C03E C03W 1.392(14) . ?
C03E C04K 1.387(15) . ?
C03H C03M 1.430(15) . ?
C03I H03I 0.9500 . ?
C03I C049 1.377(13) . ?
C03K H03K 0.9500 . ?
C03L C049 1.396(12) . ?
C03M C040 1.426(13) . ?
C03P H03D 0.9900 . ?
C03P H03E 0.9900 . ?
C03P C04B 1.502(13) . ?
C03Q H03Q 0.9500 . ?
C03Q C04G 1.386(16) . ?
C03Q C04S 1.380(17) . ?
C03R H03F 0.9900 . ?
C03R H03G 0.9900 . ?
C03R C04U 1.491(13) . ?
C03T C03U 1.417(15) . ?
C03V H03L 0.9900 . ?
C03V H03M 0.9900 . ?
C03V C03X 1.504(14) . ?
C03V C048 1.491(15) . ?
C03W H03W 0.9500 . ?
C03W C04Y 1.387(15) . ?
C03X H03N 0.9900 . ?
C03X H03O 0.9900 . ?
C03X C04X 1.543(17) . ?
C041 H04A 0.9900 . ?
C041 H04B 0.9900 . ?
C041 C04T 1.505(13) . ?
C041 C055 1.533(16) . ?
C042 H04C 0.9800 . ?
C042 H04D 0.9800 . ?
C042 H04E 0.9800 . ?
C043 H04F 0.9900 . ?
C043 H04G 0.9900 . ?
C043 C057 1.511(16) . ?
C044 H29 0.9900 . ?
C044 H 0.9900 . ?
C044 C052 1.519(16) . ?
C045 H30 0.9900 . ?
C045 HA 0.9900 . ?
C045 C13 1.42(2) . ?
C046 H31 0.9900 . ?
C046 HB 0.9900 . ?
C046 C04F 1.508(15) . ?
C047 H04H 0.9900 . ?
C047 H04I 0.9900 . ?
C047 C04V 1.516(15) . ?
C048 H8 0.9900 . ?
C048 HC 0.9900 . ?
C049 H049 0.9500 . ?
C04A H9 0.9900 . ?
C04A HD 0.9900 . ?
C04A C04N 1.493(15) . ?
C04A C05X 1.540(18) . ?
C04B H04J 0.9900 . ?
C04B H04K 0.9900 . ?
C04C H04L 0.9900 . ?
C04C H04M 0.9900 . ?
C04C H04N 0.9900 . ?
C04C H04O 0.9900 . ?
C04C C060 1.46(2) . ?
C04C C0 1.470(19) . ?
C04D H04P 0.9900 . ?
C04D H04Q 0.9900 . ?
C04D C04Q 1.470(15) . ?
C04E H04R 0.9500 . ?
C04E C04J 1.388(13) . ?
C04F H32 0.9900 . ?
C04F HE 0.9900 . ?
C04F C04O 1.503(17) . ?
C04G H10 0.9500 . ?
C04H H33 0.9900 . ?
C04H HF 0.9900 . ?
C04H C04Z 1.503(16) . ?
C04H C051 1.509(15) . ?
C04I H34 0.9900 . ?
C04I HG 0.9900 . ?
C04I C05K 1.505(15) . ?
C04I C05Q 1.502(18) . ?
C04J H04S 0.9500 . ?
C04K H35 0.9500 . ?
C04K C058 1.382(14) . ?
C04L H11 0.9500 . ?
C04L C04S 1.400(13) . ?
C04M H04T 0.9900 . ?
C04M H04U 0.9900 . ?
C04M H04V 0.9900 . ?
C04M H04W 0.9900 . ?
C04M C06F 1.51(2) . ?
C04M C205 1.47(3) . ?
C04N H12 0.9900 . ?
C04N HH 0.9900 . ?
C04O H36 0.9900 . ?
C04O HI 0.9900 . ?
C04O C06E 1.528(19) . ?
C04P H04X 0.9900 . ?
C04P H04Y 0.9900 . ?
C04P C050 1.488(15) . ?
C04P C05A 1.530(14) . ?
C04Q H04Z 0.9900 . ?
C04Q HJ 0.9900 . ?
C04Q C12 1.50(2) . ?
C04R H13 0.9900 . ?
C04R HK 0.9900 . ?
C04R C056 1.518(16) . ?
C04S H14 0.9500 . ?
C04T H04 0.9900 . ?
C04T HL 0.9900 . ?
C04U H1 0.9900 . ?
C04U HM 0.9900 . ?
C04U C05G 1.533(17) . ?
C04V H2 0.9900 . ?
C04V HN 0.9900 . ?
C04V C059 1.494(18) . ?
C04W H37 0.9800 . ?
C04W HO 0.9800 . ?
C04W HP 0.9800 . ?
C04W C04Z 1.512(17) . ?
C04X H15 0.9800 . ?
C04X HQ 0.9800 . ?
C04X HR 0.9800 . ?
C04Y H38 0.9500 . ?
C04Y C05J 1.382(19) . ?
C04Z H39 0.9900 . ?
C04Z HS 0.9900 . ?
C050 H05A 0.9900 . ?
C050 H05B 0.9900 . ?
C051 H40 0.9900 . ?
C051 HT 0.9900 . ?
C052 H41 0.9900 . ?
C052 HU 0.9900 . ?
C052 C05D 1.471(19) . ?
C055 H05C 0.9900 . ?
C055 H05D 0.9900 . ?
C055 C065 1.47(2) . ?
C056 H16 0.9900 . ?
C056 HV 0.9900 . ?
C056 C05S 1.52(2) . ?
C057 H05E 0.9900 . ?
C057 H05F 0.9900 . ?
C057 C05P 1.442(19) . ?
C058 H058 0.9500 . ?
C058 C05J 1.38(2) . ?
C059 H05G 0.9900 . ?
C059 H05H 0.9900 . ?
C059 C06D 1.57(2) . ?
C05A H05I 0.9900 . ?
C05A H05J 0.9900 . ?
C05A C05T 1.532(18) . ?
C05B H05K 0.9800 . ?
C05B H05L 0.9800 . ?
C05B H05M 0.9800 . ?
C05B C05G 1.441(18) . ?
C05C H05N 0.9900 . ?
C05C H05O 0.9900 . ?
C05C C05N 1.442(16) . ?
C05D H42 0.9900 . ?
C05D HW 0.9900 . ?
C05D C05L 1.52(2) . ?
C05E H17 0.9900 . ?
C05E HX 0.9900 . ?
C05E C066 1.52(2) . ?
C05E C06L 1.52(2) . ?
C05F HY 0.9900 . ?
C05F HZ 0.9900 . ?
C05F H18 0.9900 . ?
C05F H53 0.9900 . ?
C05F C10 1.66(3) . ?
C05F C9 1.40(4) . ?
C05G H05P 0.9900 . ?
C05G H05Q 0.9900 . ?
C05H H05R 0.9900 . ?
C05H H05S 0.9900 . ?
C05H H05T 0.9900 . ?
C05H H05U 0.9900 . ?
C05H C06H 1.50(2) . ?
C05H C5 1.50(2) . ?
C05I H05V 0.9900 . ?
C05I H05W 0.9900 . ?
C05I H05X 0.9900 . ?
C05I H05Y 0.9900 . ?
C05I C060 1.41(2) . ?
C05I C06O 1.48(2) . ?
C05I C0 1.41(2) . ?
C05I C8 1.48(3) . ?
C05J H43 0.9500 . ?
C05K H44 0.9900 . ?
C05K H54 0.9900 . ?
C05L H45 0.9800 . ?
C05L H55 0.9800 . ?
C05L H56 0.9800 . ?
C05M H05Z 0.9800 . ?
C05M H57 0.9800 . ?
C05M H58 0.9800 . ?
C05M C067 1.52(2) . ?
C05N H05 0.9900 . ?
C05N H59 0.9900 . ?
C05N C05V 1.521(16) . ?
C05O H19 0.9900 . ?
C05O H60 0.9900 . ?
C05O C063 1.55(2) . ?
C05P H3 0.9900 . ?
C05P H61 0.9900 . ?
C05P C05W 1.564(19) . ?
C05Q H46 0.9900 . ?
C05Q H62 0.9900 . ?
C05Q C062 1.486(18) . ?
C05R H47 0.9800 . ?
C05R H63 0.9800 . ?
C05R H64 0.9800 . ?
C05R C06I 1.47(2) . ?
C05S H20 0.9900 . ?
C05S H65 0.9900 . ?
C05S C06P 1.50(3) . ?
C05T H4 0.9800 . ?
C05T H66 0.9800 . ?
C05T H67 0.9800 . ?
C05U H48 0.9900 . ?
C05U H68 0.9900 . ?
C05U C05Y 1.465(18) . ?
C05V H5 0.9900 . ?
C05V H69 0.9900 . ?
C05V C06G 1.53(2) . ?
C05W H6 0.9800 . ?
C05W H70 0.9800 . ?
C05W H71 0.9800 . ?
C05X H72 0.9900 . ?
C05X H73 0.9900 . ?
C05X H21 0.9900 . ?
C05X H74 0.9900 . ?
C05X C20 1.49(5) . ?
C05X C16 1.54(3) . ?
C05Y H49 0.9900 . ?
C05Y H75 0.9900 . ?
C05Y C06I 1.29(2) . ?
C05Z H22 0.9900 . ?
C05Z H76 0.9900 . ?
C05Z C063 1.36(2) . ?
C05Z C069 1.55(2) . ?
C060 H06A 0.9900 . ?
C060 H06B 0.9900 . ?
C061 H06C 0.9800 . ?
C061 H06D 0.9800 . ?
C061 H06E 0.9800 . ?
C061 C068 1.40(2) . ?
C062 H50 0.9800 . ?
C062 H77 0.9800 . ?
C062 H78 0.9800 . ?
C063 H23 0.9900 . ?
C063 H79 0.9900 . ?
C064 H06F 0.9900 . ?
C064 H06G 0.9900 . ?
C064 C067 1.33(2) . ?
C064 C06A 1.465(17) . ?
C065 H06H 0.9800 . ?
C065 H06I 0.9800 . ?
C065 H06J 0.9800 . ?
C066 H24 0.9900 . ?
C066 H80 0.9900 . ?
C067 H06K 0.9900 . ?
C067 H06L 0.9900 . ?
C068 H06M 0.9900 . ?
C068 H06N 0.9900 . ?
C068 H06O 0.9900 . ?
C068 H06P 0.9900 . ?
C068 C06F 1.36(3) . ?
C068 C205 1.37(3) . ?
C069 H25 0.9800 . ?
C069 H81 0.9800 . ?
C069 H82 0.9800 . ?
C06A H06Q 0.9900 . ?
C06A H06R 0.9900 . ?
C06B H06S 0.9800 . ?
C06B H06T 0.9800 . ?
C06B H06U 0.9800 . ?
C06B C12 1.30(2) . ?
C06D H06V 0.9800 . ?
C06D H06W 0.9800 . ?
C06D H06X 0.9800 . ?
C06E H51 0.9800 . ?
C06E H83 0.9800 . ?
C06E H84 0.9800 . ?
C06F H06Y 0.9900 . ?
C06F H85 0.9900 . ?
C06G H06Z 0.9800 . ?
C06G H86 0.9800 . ?
C06G H87 0.9800 . ?
C06H H06 0.9900 . ?
C06H H88 0.9900 . ?
C06H C6 1.50(3) . ?
C06I H52 0.9900 . ?
C06I H89 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C06L H26 0.9900 . ?
C06L H90 0.9900 . ?
C06L C06N 1.39(2) . ?
C06N H27 0.9800 . ?
C06N H91 0.9800 . ?
C06N H92 0.9800 . ?
C06O H7 0.9800 . ?
C06O H93 0.9800 . ?
C06O H94 0.9800 . ?
C06P H28 0.9800 . ?
C06P H95 0.9800 . ?
C06P H96 0.9800 . ?
N1 C4 1.129(12) . ?
N2 C1 1.113(12) . ?
C1 C2 1.454(13) . ?
C4 C3 1.464(14) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C7 1.48(4) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C28 1.39(5) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C35 1.59(8) . ?
C0 H0A 0.9900 . ?
C0 H0B 0.9900 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.44(3) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C46 1.30(10) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C20 H20C 0.9800 . ?
C20 H20D 0.9800 . ?
C20 H20E 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.495(10) . ?
C14 C13 1.473(10) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 H13C 0.9900 . ?
C13 H13D 0.9900 . ?
C13 C17 1.53(6) . ?
C205 H20A 0.9900 . ?
C205 H20B 0.9900 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C18 C17 1.493(10) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P005 Pd01 Cl07 177.85(9) . . ?
P005 Pd01 Cl0B 86.59(8) . . ?
P005 Pd01 Cl0C 94.43(8) . . ?
Cl0B Pd01 Cl07 94.15(8) . . ?
Cl0B Pd01 Cl0C 178.98(8) . . ?
Cl0C Pd01 Cl07 84.84(8) . . ?
P006 Pd02 Cl07 93.91(8) . . ?
P006 Pd02 Cl0C 178.16(8) . . ?
P006 Pd02 Cl0E 87.05(8) . . ?
Cl07 Pd02 Cl0C 84.90(7) . . ?
Cl0E Pd02 Cl07 178.96(8) . . ?
Cl0E Pd02 Cl0C 94.13(8) . . ?
P0F Pd03 Cl0H 88.06(9) . . ?
P0F Pd03 Cl0O 92.22(9) . . ?
Cl0O Pd03 Cl0H 175.99(13) . . ?
N2 Pd03 P0F 177.7(2) . . ?
N2 Pd03 Cl0H 92.8(2) . . ?
N2 Pd03 Cl0O 87.1(2) . . ?
P08 Pd04 Cl0K 88.05(9) . . ?
P08 Pd04 Cl0N 91.86(9) . . ?
Cl0N Pd04 Cl0K 174.56(12) . . ?
N1 Pd04 P08 176.9(2) . . ?
N1 Pd04 Cl0K 93.1(2) . . ?
N1 Pd04 Cl0N 87.3(2) . . ?
C01E P005 Pd01 115.9(3) . . ?
C01E P005 C023 94.4(4) . . ?
C023 P005 Pd01 117.5(3) . . ?
C03L P005 Pd01 113.1(3) . . ?
C03L P005 C01E 106.4(4) . . ?
C03L P005 C023 107.6(4) . . ?
C01Y P006 Pd02 117.6(3) . . ?
C02B P006 Pd02 116.3(3) . . ?
C02B P006 C01Y 94.8(4) . . ?
C037 P006 Pd02 113.7(3) . . ?
C037 P006 C01Y 106.3(4) . . ?
C037 P006 C02B 105.9(4) . . ?
Pd02 Cl07 Pd01 95.12(8) . . ?
C02G P08 Pd04 115.6(3) . . ?
C02G P08 C02I 107.9(4) . . ?
C02G P08 C03G 105.4(4) . . ?
C02I P08 Pd04 117.2(3) . . ?
C03G P08 Pd04 114.8(3) . . ?
C03G P08 C02I 93.3(4) . . ?
C01X S009 C02J 92.9(4) . . ?
C02C S00A C027 93.1(4) . . ?
Pd01 Cl0C Pd02 95.00(8) . . ?
C01R S00D C01M 92.7(4) . . ?
C02K P0F Pd03 116.6(3) . . ?
C02K P0F C02S 94.1(4) . . ?
C02S P0F Pd03 115.8(3) . . ?
C03E P0F Pd03 115.8(3) . . ?
C03E P0F C02K 107.7(4) . . ?
C03E P0F C02S 104.2(4) . . ?
C02D S00G C02X 92.4(4) . . ?
C040 S00I C024 92.0(4) . . ?
C03U S00J C01W 92.7(4) . . ?
C03N S00L C02P 92.7(5) . . ?
C03A S00M C03C 92.8(5) . . ?
C021 O00P C047 115.8(7) . . ?
C01J O00Q C05C 117.9(7) . . ?
C02V O00R C03D 115.0(7) . . ?
C01O O00S C04D 115.6(7) . . ?
C029 O00T C045 115.1(8) . . ?
C01B O00U C04B 118.8(7) . . ?
C02L O00V C050 118.4(7) . . ?
C032 O00W C043 119.6(8) . . ?
C025 O00X C04N 113.7(7) . . ?
C01T O00Y C051 118.3(7) . . ?
C031 O00Z C044 113.4(8) . . ?
C02E O010 C03R 117.0(7) . . ?
C03S O011 C046 112.1(7) . . ?
C01K O012 C048 119.2(8) . . ?
C03O O013 C04R 117.7(8) . . ?
C02O O014 C04T 117.7(7) . . ?
C019 O015 C06A 121.4(8) . . ?
C035 O016 C05H 118.3(8) . . ?
C03F O017 C04C 115.5(8) . . ?
C02Z O018 C04M 117.1(8) . . ?
O015 C019 C01X 122.5(8) . . ?
O015 C019 C021 117.7(8) . . ?
C021 C019 C01X 119.7(8) . . ?
C03M O01A C05K 120.5(9) . . ?
O00U C01B C01O 114.1(7) . . ?
O00U C01B C02C 123.5(7) . . ?
C02C C01B C01O 122.3(7) . . ?
C02R O01C C05O 112.7(10) . . ?
C027 C01D C01F 117.6(8) . . ?
C027 C01D C02W 122.2(8) . . ?
C02W C01D C01F 119.5(8) . . ?
C01J C01E P005 138.7(7) . . ?
C02F C01E P005 105.0(6) . . ?
C02F C01E C01J 116.3(8) . . ?
C01Q C01F C01D 120.3(8) . . ?
C01Q C01F C02C 123.7(8) . . ?
C02C C01F C01D 115.2(8) . . ?
C03H O01H C05U 116.9(10) . . ?
C01X C01I C01S 115.2(8) . . ?
C02N C01I C01S 120.6(8) . . ?
C02N C01I C01X 123.4(8) . . ?
O00Q C01J C01E 119.6(8) . . ?
O00Q C01J C02E 119.6(7) . . ?
C01E C01J C02E 120.7(8) . . ?
O012 C01K C01W 126.5(8) . . ?
O012 C01K C02V 113.7(8) . . ?
C01W C01K C02V 119.8(8) . . ?
C01Z C01M S00D 107.1(6) . . ?
C01Z C01M C02E 116.6(8) . . ?
C02E C01M S00D 136.1(7) . . ?
C030 C01N C028 119.3(8) . . ?
C030 C01N C03U 123.3(9) . . ?
C03U C01N C028 116.3(9) . . ?
O00S C01O C01B 121.0(7) . . ?
O00S C01O C01Y 118.4(8) . . ?
C01Y C01O C01B 120.5(8) . . ?
C01V C01P C02H 119.6(8) . . ?
C01V C01P C02K 123.0(9) . . ?
C02K C01P C02H 116.4(8) . . ?
C01F C01Q C01Y 120.8(8) . . ?
C01F C01Q C022 120.6(8) . . ?
C01Y C01Q C022 117.6(8) . . ?
C02Z C01R S00D 135.2(7) . . ?
C038 C01R S00D 108.2(7) . . ?
C038 C01R C02Z 116.2(8) . . ?
C02J C01S C01I 117.4(8) . . ?
C038 C01S C01I 118.9(8) . . ?
C038 C01S C02J 123.1(9) . . ?
O00Y C01T C024 127.1(8) . . ?
O00Y C01T C029 113.8(8) . . ?
C024 C01T C029 118.9(9) . . ?
C020 C01U C02P 115.5(9) . . ?
C02Q C01U C020 120.7(8) . . ?
C02Q C01U C02P 121.9(9) . . ?
C01P C01V C02Q 120.5(9) . . ?
C024 C01V C01P 123.4(9) . . ?
C024 C01V C02Q 114.6(8) . . ?
C01K C01W S00J 135.2(7) . . ?
C028 C01W S00J 107.7(7) . . ?
C028 C01W C01K 116.9(8) . . ?
C019 C01X S009 136.6(6) . . ?
C01I C01X S009 107.7(6) . . ?
C01I C01X C019 115.7(8) . . ?
C01O C01Y P006 138.0(7) . . ?
C01Q C01Y P006 104.5(6) . . ?
C01Q C01Y C01O 117.4(7) . . ?
C01M C01Z C038 116.4(8) . . ?
C02F C01Z C01M 122.3(8) . . ?
C02F C01Z C038 120.8(8) . . ?
C01U C020 C02H 121.0(9) . . ?
C01U C020 C03N 115.6(9) . . ?
C02H C020 C03N 122.2(9) . . ?
O00P C021 C019 118.6(8) . . ?
O00P C021 C023 118.6(8) . . ?
C019 C021 C023 122.6(8) . . ?
C02B C022 C01Q 117.5(8) . . ?
C02B C022 C03J 122.7(8) . . ?
C03J C022 C01Q 118.7(8) . . ?
C021 C023 P005 138.0(7) . . ?
C02N C023 P005 104.4(6) . . ?
C02N C023 C021 117.4(8) . . ?
C01T C024 S00I 134.2(8) . . ?
C01V C024 S00I 109.0(7) . . ?
C01V C024 C01T 116.5(8) . . ?
O00X C025 C03G 118.2(8) . . ?
O00X C025 C03O 119.9(8) . . ?
C03G C025 C03O 121.8(9) . . ?
C02Y C026 C02M 118.9(9) . . ?
C03G C026 C02M 117.3(8) . . ?
C03G C026 C02Y 121.9(9) . . ?
C01D C027 S00A 106.7(6) . . ?
C01D C027 C035 117.1(8) . . ?
C035 C027 S00A 135.8(7) . . ?
C01W C028 C01N 115.1(8) . . ?
C02M C028 C01N 120.7(9) . . ?
C02M C028 C01W 122.7(9) . . ?
O00T C029 C01T 116.9(8) . . ?
O00T C029 C02K 120.5(8) . . ?
C02K C029 C01T 122.4(8) . . ?
C066 O02A C03T 123.8(12) . . ?
C022 C02B P006 105.1(6) . . ?
C022 C02B C02L 115.7(8) . . ?
C02L C02B P006 139.2(7) . . ?
C01B C02C S00A 137.4(6) . . ?
C01F C02C S00A 107.3(6) . . ?
C01F C02C C01B 115.1(7) . . ?
C02W C02D S00G 109.1(7) . . ?
C02W C02D C03F 116.7(8) . . ?
C03F C02D S00G 133.8(7) . . ?
O010 C02E C01J 113.9(7) . . ?
O010 C02E C01M 125.4(8) . . ?
C01M C02E C01J 120.7(8) . . ?
C01E C02F C01Z 123.2(8) . . ?
C01E C02F C02N 117.9(8) . . ?
C01Z C02F C02N 118.3(8) . . ?
C039 C02G P08 120.8(7) . . ?
C04L C02G P08 118.2(7) . . ?
C04L C02G C039 120.8(9) . . ?
C020 C02H C01P 118.7(8) . . ?
C02S C02H C01P 118.0(8) . . ?
C02S C02H C020 121.4(9) . . ?
C02M C02I P08 106.4(7) . . ?
C02M C02I C02V 116.6(8) . . ?
C02V C02I P08 136.4(7) . . ?
C01S C02J S009 106.6(7) . . ?
C01S C02J C032 116.2(8) . . ?
C032 C02J S009 137.0(7) . . ?
C01P C02K P0F 106.4(7) . . ?
C01P C02K C029 115.4(8) . . ?
C029 C02K P0F 137.2(7) . . ?
O00V C02L C02B 118.0(8) . . ?
O00V C02L C02O 120.4(8) . . ?
C02B C02L C02O 121.5(8) . . ?
C028 C02M C026 120.3(8) . . ?
C028 C02M C02I 122.2(9) . . ?
C02I C02M C026 116.4(8) . . ?
C01I C02N C023 120.9(8) . . ?
C01I C02N C02F 120.4(8) . . ?
C023 C02N C02F 117.9(8) . . ?
O014 C02O C02L 114.4(8) . . ?
O014 C02O C02X 124.3(8) . . ?
C02X C02O C02L 121.3(8) . . ?
C01U C02P S00L 108.0(7) . . ?
C03H C02P S00L 134.5(8) . . ?
C03H C02P C01U 116.8(9) . . ?
C01U C02Q C01V 119.4(8) . . ?
C01U C02Q C040 123.1(9) . . ?
C040 C02Q C01V 116.2(9) . . ?
O01C C02R C03A 123.5(11) . . ?
O01C C02R C03T 115.4(10) . . ?
C03A C02R C03T 120.7(9) . . ?
C02H C02S P0F 104.9(7) . . ?
C03S C02S P0F 137.5(7) . . ?
C03S C02S C02H 116.9(8) . . ?
C034 C02T H02T 120.5 . . ?
C034 C02T C03L 119.0(9) . . ?
C03L C02T H02T 120.5 . . ?
C037 C02U H02U 120.5 . . ?
C037 C02U C03K 119.1(9) . . ?
C03K C02U H02U 120.5 . . ?
O00R C02V C01K 119.4(8) . . ?
O00R C02V C02I 119.0(8) . . ?
C02I C02V C01K 121.4(8) . . ?
C02D C02W C01D 122.9(8) . . ?
C02D C02W C03J 115.1(8) . . ?
C03J C02W C01D 120.5(8) . . ?
C02O C02X S00G 137.0(7) . . ?
C03J C02X S00G 106.6(6) . . ?
C03J C02X C02O 116.1(8) . . ?
C030 C02Y C026 120.2(9) . . ?
C030 C02Y C03C 117.0(9) . . ?
C03C C02Y C026 121.8(9) . . ?
O018 C02Z C01R 120.1(8) . . ?
O018 C02Z C032 118.0(8) . . ?
C01R C02Z C032 121.7(8) . . ?
C01N C030 C02Y 120.7(9) . . ?
C01N C030 C03A 122.0(10) . . ?
C02Y C030 C03A 114.9(10) . . ?
O00Z C031 C03N 119.7(9) . . ?
O00Z C031 C03S 120.6(9) . . ?
C03N C031 C03S 119.5(9) . . ?
O00W C032 C02J 125.8(8) . . ?
O00W C032 C02Z 114.0(8) . . ?
C02J C032 C02Z 120.1(8) . . ?
C034 C033 H033 120.3 . . ?
C03I C033 H033 120.3 . . ?
C03I C033 C034 119.4(9) . . ?
C02T C034 C033 120.9(9) . . ?
C02T C034 H034 119.5 . . ?
C033 C034 H034 119.5 . . ?
O016 C035 C027 126.0(9) . . ?
O016 C035 C03F 113.7(8) . . ?
C027 C035 C03F 120.2(8) . . ?
H03A C036 H03B 107.9 . . ?
C03P C036 H03A 109.1 . . ?
C03P C036 H03B 109.1 . . ?
C042 C036 H03A 109.1 . . ?
C042 C036 H03B 109.1 . . ?
C042 C036 C03P 112.3(9) . . ?
C02U C037 P006 120.2(7) . . ?
C02U C037 C04J 121.0(8) . . ?
C04J C037 P006 118.7(7) . . ?
C01R C038 C01Z 115.7(8) . . ?
C01S C038 C01R 122.6(8) . . ?
C01S C038 C01Z 120.8(9) . . ?
C02G C039 H039 120.5 . . ?
C04G C039 C02G 119.0(10) . . ?
C04G C039 H039 120.5 . . ?
C02R C03A S00M 134.4(8) . . ?
C02R C03A C030 116.9(10) . . ?
C030 C03A S00M 108.4(8) . . ?
C03K C03B H03C 119.9 . . ?
C03K C03B C04E 120.2(9) . . ?
C04E C03B H03C 119.9 . . ?
C02Y C03C S00M 106.7(7) . . ?
C03O C03C S00M 134.7(8) . . ?
C03O C03C C02Y 118.1(9) . . ?
O00R C03D H03H 110.3 . . ?
O00R C03D H03J 110.3 . . ?
O00R C03D C05F 107.1(9) . . ?
H03H C03D H03J 108.6 . . ?
C05F C03D H03H 110.3 . . ?
C05F C03D H03J 110.3 . . ?
C03W C03E P0F 121.4(8) . . ?
C04K C03E P0F 119.0(8) . . ?
C04K C03E C03W 119.5(10) . . ?
O017 C03F C02D 121.0(8) . . ?
O017 C03F C035 117.8(8) . . ?
C02D C03F C035 120.7(8) . . ?
C025 C03G P08 136.2(7) . . ?
C026 C03G P08 106.5(7) . . ?
C026 C03G C025 116.7(8) . . ?
O01H C03H C02P 124.0(10) . . ?
O01H C03H C03M 114.2(9) . . ?
C02P C03H C03M 121.5(9) . . ?
C033 C03I H03I 119.8 . . ?
C049 C03I C033 120.4(9) . . ?
C049 C03I H03I 119.8 . . ?
C02W C03J C022 120.3(8) . . ?
C02X C03J C022 122.2(8) . . ?
C02X C03J C02W 116.6(8) . . ?
C02U C03K H03K 119.9 . . ?
C03B C03K C02U 120.2(9) . . ?
C03B C03K H03K 119.9 . . ?
C02T C03L P005 119.7(7) . . ?
C049 C03L P005 119.5(7) . . ?
C049 C03L C02T 120.4(8) . . ?
O01A C03M C03H 115.4(9) . . ?
O01A C03M C040 124.6(9) . . ?
C040 C03M C03H 119.9(8) . . ?
C020 C03N S00L 108.2(7) . . ?
C031 C03N S00L 133.9(8) . . ?
C031 C03N C020 117.3(9) . . ?
O013 C03O C025 113.7(9) . . ?
O013 C03O C03C 126.7(9) . . ?
C03C C03O C025 119.4(9) . . ?
C036 C03P H03D 108.8 . . ?
C036 C03P H03E 108.8 . . ?
H03D C03P H03E 107.7 . . ?
C04B C03P C036 113.8(8) . . ?
C04B C03P H03D 108.8 . . ?
C04B C03P H03E 108.8 . . ?
C04G C03Q H03Q 119.2 . . ?
C04S C03Q H03Q 119.2 . . ?
C04S C03Q C04G 121.5(9) . . ?
O010 C03R H03F 109.9 . . ?
O010 C03R H03G 109.9 . . ?
O010 C03R C04U 108.9(8) . . ?
H03F C03R H03G 108.3 . . ?
C04U C03R H03F 109.9 . . ?
C04U C03R H03G 109.9 . . ?
O011 C03S C031 118.3(9) . . ?
C02S C03S O011 119.0(9) . . ?
C02S C03S C031 122.5(9) . . ?
O02A C03T C02R 114.3(10) . . ?
O02A C03T C03U 124.3(11) . . ?
C03U C03T C02R 121.2(9) . . ?
C01N C03U S00J 107.9(7) . . ?
C01N C03U C03T 115.4(10) . . ?
C03T C03U S00J 136.3(8) . . ?
H03L C03V H03M 107.7 . . ?
C03X C03V H03L 108.8 . . ?
C03X C03V H03M 108.8 . . ?
C048 C03V H03L 108.8 . . ?
C048 C03V H03M 108.8 . . ?
C048 C03V C03X 113.7(9) . . ?
C03E C03W H03W 120.4 . . ?
C04Y C03W C03E 119.2(11) . . ?
C04Y C03W H03W 120.4 . . ?
C03V C03X H03N 109.1 . . ?
C03V C03X H03O 109.1 . . ?
C03V C03X C04X 112.3(10) . . ?
H03N C03X H03O 107.9 . . ?
C04X C03X H03N 109.1 . . ?
C04X C03X H03O 109.1 . . ?
C02Q C040 S00I 108.0(7) . . ?
C02Q C040 C03M 116.6(9) . . ?
C03M C040 S00I 135.0(8) . . ?
H04A C041 H04B 107.9 . . ?
C04T C041 H04A 109.2 . . ?
C04T C041 H04B 109.2 . . ?
C04T C041 C055 112.0(9) . . ?
C055 C041 H04A 109.2 . . ?
C055 C041 H04B 109.2 . . ?
C036 C042 H04C 109.5 . . ?
C036 C042 H04D 109.5 . . ?
C036 C042 H04E 109.5 . . ?
H04C C042 H04D 109.5 . . ?
H04C C042 H04E 109.5 . . ?
H04D C042 H04E 109.5 . . ?
O00W C043 H04F 110.1 . . ?
O00W C043 H04G 110.1 . . ?
O00W C043 C057 108.1(9) . . ?
H04F C043 H04G 108.4 . . ?
C057 C043 H04F 110.1 . . ?
C057 C043 H04G 110.1 . . ?
O00Z C044 H29 109.9 . . ?
O00Z C044 H 109.9 . . ?
O00Z C044 C052 108.9(9) . . ?
H29 C044 H 108.3 . . ?
C052 C044 H29 109.9 . . ?
C052 C044 H 109.9 . . ?
O00T C045 H30 109.1 . . ?
O00T C045 HA 109.1 . . ?
H30 C045 HA 107.9 . . ?
C13 C045 O00T 112.3(12) . . ?
C13 C045 H30 109.1 . . ?
C13 C045 HA 109.1 . . ?
O011 C046 H31 109.8 . . ?
O011 C046 HB 109.8 . . ?
O011 C046 C04F 109.5(9) . . ?
H31 C046 HB 108.2 . . ?
C04F C046 H31 109.8 . . ?
C04F C046 HB 109.8 . . ?
O00P C047 H04H 110.6 . . ?
O00P C047 H04I 110.6 . . ?
O00P C047 C04V 105.8(9) . . ?
H04H C047 H04I 108.7 . . ?
C04V C047 H04H 110.6 . . ?
C04V C047 H04I 110.6 . . ?
O012 C048 C03V 109.3(8) . . ?
O012 C048 H8 109.8 . . ?
O012 C048 HC 109.8 . . ?
C03V C048 H8 109.8 . . ?
C03V C048 HC 109.8 . . ?
H8 C048 HC 108.3 . . ?
C03I C049 C03L 119.8(9) . . ?
C03I C049 H049 120.1 . . ?
C03L C049 H049 120.1 . . ?
H9 C04A HD 107.8 . . ?
C04N C04A H9 109.1 . . ?
C04N C04A HD 109.1 . . ?
C04N C04A C05X 112.6(10) . . ?
C05X C04A H9 109.1 . . ?
C05X C04A HD 109.1 . . ?
O00U C04B C03P 108.5(8) . . ?
O00U C04B H04J 110.0 . . ?
O00U C04B H04K 110.0 . . ?
C03P C04B H04J 110.0 . . ?
C03P C04B H04K 110.0 . . ?
H04J C04B H04K 108.4 . . ?
O017 C04C H04L 109.2 . . ?
O017 C04C H04M 109.2 . . ?
O017 C04C H04N 109.6 . . ?
O017 C04C H04O 109.6 . . ?
O017 C04C C060 112.1(16) . . ?
O017 C04C C0 110.1(11) . . ?
H04L C04C H04M 107.9 . . ?
H04N C04C H04O 108.2 . . ?
C060 C04C H04L 109.2 . . ?
C060 C04C H04M 109.2 . . ?
C0 C04C H04N 109.6 . . ?
C0 C04C H04O 109.6 . . ?
O00S C04D H04P 110.2 . . ?
O00S C04D H04Q 110.2 . . ?
O00S C04D C04Q 107.6(8) . . ?
H04P C04D H04Q 108.5 . . ?
C04Q C04D H04P 110.2 . . ?
C04Q C04D H04Q 110.2 . . ?
C03B C04E H04R 119.7 . . ?
C04J C04E C03B 120.7(10) . . ?
C04J C04E H04R 119.7 . . ?
C046 C04F H32 109.5 . . ?
C046 C04F HE 109.5 . . ?
H32 C04F HE 108.1 . . ?
C04O C04F C046 110.8(10) . . ?
C04O C04F H32 109.5 . . ?
C04O C04F HE 109.5 . . ?
C039 C04G H10 120.1 . . ?
C03Q C04G C039 119.8(10) . . ?
C03Q C04G H10 120.1 . . ?
H33 C04H HF 107.5 . . ?
C04Z C04H H33 108.5 . . ?
C04Z C04H HF 108.5 . . ?
C04Z C04H C051 115.1(10) . . ?
C051 C04H H33 108.5 . . ?
C051 C04H HF 108.5 . . ?
H34 C04I HG 107.9 . . ?
C05K C04I H34 109.3 . . ?
C05K C04I HG 109.3 . . ?
C05Q C04I H34 109.3 . . ?
C05Q C04I HG 109.3 . . ?
C05Q C04I C05K 111.7(11) . . ?
C037 C04J H04S 120.5 . . ?
C04E C04J C037 118.9(9) . . ?
C04E C04J H04S 120.5 . . ?
C03E C04K H35 119.8 . . ?
C058 C04K C03E 120.5(11) . . ?
C058 C04K H35 119.8 . . ?
C02G C04L H11 119.9 . . ?
C02G C04L C04S 120.1(10) . . ?
C04S C04L H11 119.9 . . ?
O018 C04M H04T 109.7 . . ?
O018 C04M H04U 109.7 . . ?
O018 C04M H04V 109.1 . . ?
O018 C04M H04W 109.1 . . ?
O018 C04M C06F 109.6(11) . . ?
O018 C04M C205 112.3(14) . . ?
H04T C04M H04U 108.2 . . ?
H04V C04M H04W 107.9 . . ?
C06F C04M H04T 109.7 . . ?
C06F C04M H04U 109.7 . . ?
C205 C04M H04V 109.1 . . ?
C205 C04M H04W 109.1 . . ?
O00X C04N C04A 107.4(9) . . ?
O00X C04N H12 110.2 . . ?
O00X C04N HH 110.2 . . ?
C04A C04N H12 110.2 . . ?
C04A C04N HH 110.2 . . ?
H12 C04N HH 108.5 . . ?
C04F C04O H36 109.4 . . ?
C04F C04O HI 109.4 . . ?
C04F C04O C06E 111.2(13) . . ?
H36 C04O HI 108.0 . . ?
C06E C04O H36 109.4 . . ?
C06E C04O HI 109.4 . . ?
H04X C04P H04Y 107.9 . . ?
C050 C04P H04X 109.2 . . ?
C050 C04P H04Y 109.2 . . ?
C050 C04P C05A 112.1(9) . . ?
C05A C04P H04X 109.2 . . ?
C05A C04P H04Y 109.2 . . ?
C04D C04Q H04Z 106.2 . . ?
C04D C04Q HJ 106.2 . . ?
C04D C04Q C12 124.3(12) . . ?
H04Z C04Q HJ 106.4 . . ?
C12 C04Q H04Z 106.2 . . ?
C12 C04Q HJ 106.2 . . ?
O013 C04R H13 110.2 . . ?
O013 C04R HK 110.2 . . ?
O013 C04R C056 107.7(10) . . ?
H13 C04R HK 108.5 . . ?
C056 C04R H13 110.2 . . ?
C056 C04R HK 110.2 . . ?
C03Q C04S C04L 118.8(10) . . ?
C03Q C04S H14 120.6 . . ?
C04L C04S H14 120.6 . . ?
O014 C04T C041 108.5(8) . . ?
O014 C04T H04 110.0 . . ?
O014 C04T HL 110.0 . . ?
C041 C04T H04 110.0 . . ?
C041 C04T HL 110.0 . . ?
H04 C04T HL 108.4 . . ?
C03R C04U H1 109.3 . . ?
C03R C04U HM 109.3 . . ?
C03R C04U C05G 111.5(9) . . ?
H1 C04U HM 108.0 . . ?
C05G C04U H1 109.3 . . ?
C05G C04U HM 109.3 . . ?
C047 C04V H2 108.8 . . ?
C047 C04V HN 108.8 . . ?
H2 C04V HN 107.7 . . ?
C059 C04V C047 113.6(10) . . ?
C059 C04V H2 108.8 . . ?
C059 C04V HN 108.8 . . ?
H37 C04W HO 109.5 . . ?
H37 C04W HP 109.5 . . ?
HO C04W HP 109.5 . . ?
C04Z C04W H37 109.5 . . ?
C04Z C04W HO 109.5 . . ?
C04Z C04W HP 109.5 . . ?
C03X C04X H15 109.5 . . ?
C03X C04X HQ 109.5 . . ?
C03X C04X HR 109.5 . . ?
H15 C04X HQ 109.5 . . ?
H15 C04X HR 109.5 . . ?
HQ C04X HR 109.5 . . ?
C03W C04Y H38 119.5 . . ?
C05J C04Y C03W 121.1(12) . . ?
C05J C04Y H38 119.5 . . ?
C04H C04Z C04W 112.6(11) . . ?
C04H C04Z H39 109.1 . . ?
C04H C04Z HS 109.1 . . ?
C04W C04Z H39 109.1 . . ?
C04W C04Z HS 109.1 . . ?
H39 C04Z HS 107.8 . . ?
O00V C050 C04P 112.9(8) . . ?
O00V C050 H05A 109.0 . . ?
O00V C050 H05B 109.0 . . ?
C04P C050 H05A 109.0 . . ?
C04P C050 H05B 109.0 . . ?
H05A C050 H05B 107.8 . . ?
O00Y C051 C04H 107.6(8) . . ?
O00Y C051 H40 110.2 . . ?
O00Y C051 HT 110.2 . . ?
C04H C051 H40 110.2 . . ?
C04H C051 HT 110.2 . . ?
H40 C051 HT 108.5 . . ?
C044 C052 H41 108.7 . . ?
C044 C052 HU 108.7 . . ?
H41 C052 HU 107.6 . . ?
C05D C052 C044 114.2(12) . . ?
C05D C052 H41 108.7 . . ?
C05D C052 HU 108.7 . . ?
C041 C055 H05C 108.1 . . ?
C041 C055 H05D 108.1 . . ?
H05C C055 H05D 107.3 . . ?
C065 C055 C041 116.8(13) . . ?
C065 C055 H05C 108.1 . . ?
C065 C055 H05D 108.1 . . ?
C04R C056 H16 108.9 . . ?
C04R C056 HV 108.9 . . ?
C04R C056 C05S 113.5(12) . . ?
H16 C056 HV 107.7 . . ?
C05S C056 H16 108.9 . . ?
C05S C056 HV 108.9 . . ?
C043 C057 H05E 109.4 . . ?
C043 C057 H05F 109.4 . . ?
H05E C057 H05F 108.0 . . ?
C05P C057 C043 111.2(12) . . ?
C05P C057 H05E 109.4 . . ?
C05P C057 H05F 109.4 . . ?
C04K C058 H058 119.9 . . ?
C05J C058 C04K 120.3(13) . . ?
C05J C058 H058 119.9 . . ?
C04V C059 H05G 108.5 . . ?
C04V C059 H05H 108.5 . . ?
C04V C059 C06D 115.2(13) . . ?
H05G C059 H05H 107.5 . . ?
C06D C059 H05G 108.5 . . ?
C06D C059 H05H 108.5 . . ?
C04P C05A H05I 108.8 . . ?
C04P C05A H05J 108.8 . . ?
C04P C05A C05T 113.6(10) . . ?
H05I C05A H05J 107.7 . . ?
C05T C05A H05I 108.8 . . ?
C05T C05A H05J 108.8 . . ?
H05K C05B H05L 109.5 . . ?
H05K C05B H05M 109.5 . . ?
H05L C05B H05M 109.5 . . ?
C05G C05B H05K 109.5 . . ?
C05G C05B H05L 109.5 . . ?
C05G C05B H05M 109.5 . . ?
O00Q C05C H05N 108.4 . . ?
O00Q C05C H05O 108.4 . . ?
O00Q C05C C05N 115.4(9) . . ?
H05N C05C H05O 107.5 . . ?
C05N C05C H05N 108.4 . . ?
C05N C05C H05O 108.4 . . ?
C052 C05D H42 109.3 . . ?
C052 C05D HW 109.3 . . ?
C052 C05D C05L 111.4(14) . . ?
H42 C05D HW 108.0 . . ?
C05L C05D H42 109.3 . . ?
C05L C05D HW 109.3 . . ?
H17 C05E HX 109.0 . . ?
C066 C05E H17 111.0 . . ?
C066 C05E HX 111.0 . . ?
C066 C05E C06L 104.0(15) . . ?
C06L C05E H17 111.0 . . ?
C06L C05E HX 111.0 . . ?
C03D C05F HY 110.4 . . ?
C03D C05F HZ 110.4 . . ?
C03D C05F H18 102.6 . . ?
C03D C05F H53 102.6 . . ?
C03D C05F C10 106.4(13) . . ?
HY C05F HZ 108.6 . . ?
H18 C05F H53 104.9 . . ?
C10 C05F HY 110.4 . . ?
C10 C05F HZ 110.4 . . ?
C9 C05F C03D 138.1(19) . . ?
C9 C05F H18 102.6 . . ?
C9 C05F H53 102.6 . . ?
C04U C05G H05P 108.6 . . ?
C04U C05G H05Q 108.6 . . ?
C05B C05G C04U 114.9(11) . . ?
C05B C05G H05P 108.6 . . ?
C05B C05G H05Q 108.6 . . ?
H05P C05G H05Q 107.5 . . ?
O016 C05H H05R 109.4 . . ?
O016 C05H H05S 109.4 . . ?
O016 C05H H05T 110.4 . . ?
O016 C05H H05U 110.4 . . ?
O016 C05H C06H 111.3(13) . . ?
O016 C05H C5 106.7(14) . . ?
H05R C05H H05S 108.0 . . ?
H05T C05H H05U 108.6 . . ?
C06H C05H H05R 109.4 . . ?
C06H C05H H05S 109.4 . . ?
C5 C05H H05T 110.4 . . ?
C5 C05H H05U 110.4 . . ?
H05V C05I H05W 106.3 . . ?
H05X C05I H05Y 106.4 . . ?
C060 C05I H05V 106.0 . . ?
C060 C05I H05W 106.0 . . ?
C060 C05I C06O 125(2) . . ?
C06O C05I H05V 106.0 . . ?
C06O C05I H05W 106.0 . . ?
C0 C05I H05X 106.3 . . ?
C0 C05I H05Y 106.3 . . ?
C0 C05I C8 124(2) . . ?
C8 C05I H05X 106.3 . . ?
C8 C05I H05Y 106.3 . . ?
C04Y C05J H43 120.3 . . ?
C058 C05J C04Y 119.5(10) . . ?
C058 C05J H43 120.3 . . ?
O01A C05K C04I 106.5(10) . . ?
O01A C05K H44 110.4 . . ?
O01A C05K H54 110.4 . . ?
C04I C05K H44 110.4 . . ?
C04I C05K H54 110.4 . . ?
H44 C05K H54 108.6 . . ?
C05D C05L H45 109.5 . . ?
C05D C05L H55 109.5 . . ?
C05D C05L H56 109.5 . . ?
H45 C05L H55 109.5 . . ?
H45 C05L H56 109.5 . . ?
H55 C05L H56 109.5 . . ?
H05Z C05M H57 109.5 . . ?
H05Z C05M H58 109.5 . . ?
H57 C05M H58 109.5 . . ?
C067 C05M H05Z 109.5 . . ?
C067 C05M H57 109.5 . . ?
C067 C05M H58 109.5 . . ?
C05C C05N H05 109.0 . . ?
C05C C05N H59 109.0 . . ?
C05C C05N C05V 113.1(11) . . ?
H05 C05N H59 107.8 . . ?
C05V C05N H05 109.0 . . ?
C05V C05N H59 109.0 . . ?
O01C C05O H19 110.0 . . ?
O01C C05O H60 110.0 . . ?
O01C C05O C063 108.5(15) . . ?
H19 C05O H60 108.4 . . ?
C063 C05O H19 110.0 . . ?
C063 C05O H60 110.0 . . ?
C057 C05P H3 109.0 . . ?
C057 C05P H61 109.0 . . ?
C057 C05P C05W 112.7(13) . . ?
H3 C05P H61 107.8 . . ?
C05W C05P H3 109.0 . . ?
C05W C05P H61 109.0 . . ?
C04I C05Q H46 108.3 . . ?
C04I C05Q H62 108.3 . . ?
H46 C05Q H62 107.4 . . ?
C062 C05Q C04I 116.1(12) . . ?
C062 C05Q H46 108.3 . . ?
C062 C05Q H62 108.3 . . ?
H47 C05R H63 109.5 . . ?
H47 C05R H64 109.5 . . ?
H63 C05R H64 109.5 . . ?
C06I C05R H47 109.5 . . ?
C06I C05R H63 109.5 . . ?
C06I C05R H64 109.5 . . ?
C056 C05S H20 109.2 . . ?
C056 C05S H65 109.2 . . ?
H20 C05S H65 107.9 . . ?
C06P C05S C056 111.8(16) . . ?
C06P C05S H20 109.2 . . ?
C06P C05S H65 109.2 . . ?
C05A C05T H4 109.5 . . ?
C05A C05T H66 109.5 . . ?
C05A C05T H67 109.5 . . ?
H4 C05T H66 109.5 . . ?
H4 C05T H67 109.5 . . ?
H66 C05T H67 109.5 . . ?
O01H C05U H48 109.2 . . ?
O01H C05U H68 109.2 . . ?
O01H C05U C05Y 111.9(13) . . ?
H48 C05U H68 107.9 . . ?
C05Y C05U H48 109.2 . . ?
C05Y C05U H68 109.2 . . ?
C05N C05V H5 108.8 . . ?
C05N C05V H69 108.8 . . ?
C05N C05V C06G 114.0(13) . . ?
H5 C05V H69 107.7 . . ?
C06G C05V H5 108.8 . . ?
C06G C05V H69 108.8 . . ?
C05P C05W H6 109.5 . . ?
C05P C05W H70 109.5 . . ?
C05P C05W H71 109.5 . . ?
H6 C05W H70 109.5 . . ?
H6 C05W H71 109.5 . . ?
H70 C05W H71 109.5 . . ?
C04A C05X H72 109.0 . . ?
C04A C05X H73 109.0 . . ?
C04A C05X H21 109.5 . . ?
C04A C05X H74 109.5 . . ?
H72 C05X H73 107.8 . . ?
H21 C05X H74 108.1 . . ?
C20 C05X C04A 113(2) . . ?
C20 C05X H72 109.0 . . ?
C20 C05X H73 109.0 . . ?
C16 C05X C04A 110.6(18) . . ?
C16 C05X H21 109.5 . . ?
C16 C05X H74 109.5 . . ?
C05U C05Y H49 104.6 . . ?
C05U C05Y H75 104.6 . . ?
H49 C05Y H75 105.7 . . ?
C06I C05Y C05U 130.5(17) . . ?
C06I C05Y H49 104.6 . . ?
C06I C05Y H75 104.6 . . ?
H22 C05Z H76 107.8 . . ?
C063 C05Z H22 109.1 . . ?
C063 C05Z H76 109.1 . . ?
C063 C05Z C069 112.5(19) . . ?
C069 C05Z H22 109.1 . . ?
C069 C05Z H76 109.1 . . ?
C04C C060 H06A 107.2 . . ?
C04C C060 H06B 107.2 . . ?
C05I C060 C04C 120.4(18) . . ?
C05I C060 H06A 107.2 . . ?
C05I C060 H06B 107.2 . . ?
H06A C060 H06B 106.9 . . ?
H06C C061 H06D 109.5 . . ?
H06C C061 H06E 109.5 . . ?
H06D C061 H06E 109.5 . . ?
C068 C061 H06C 109.5 . . ?
C068 C061 H06D 109.5 . . ?
C068 C061 H06E 109.5 . . ?
C05Q C062 H50 109.5 . . ?
C05Q C062 H77 109.5 . . ?
C05Q C062 H78 109.5 . . ?
H50 C062 H77 109.5 . . ?
H50 C062 H78 109.5 . . ?
H77 C062 H78 109.5 . . ?
C05O C063 H23 108.3 . . ?
C05O C063 H79 108.3 . . ?
C05Z C063 C05O 116.0(17) . . ?
C05Z C063 H23 108.3 . . ?
C05Z C063 H79 108.3 . . ?
H23 C063 H79 107.4 . . ?
H06F C064 H06G 106.6 . . ?
C067 C064 H06F 106.8 . . ?
C067 C064 H06G 106.8 . . ?
C067 C064 C06A 122.2(16) . . ?
C06A C064 H06F 106.8 . . ?
C06A C064 H06G 106.8 . . ?
C055 C065 H06H 109.5 . . ?
C055 C065 H06I 109.5 . . ?
C055 C065 H06J 109.5 . . ?
H06H C065 H06I 109.5 . . ?
H06H C065 H06J 109.5 . . ?
H06I C065 H06J 109.5 . . ?
O02A C066 C05E 115.7(16) . . ?
O02A C066 H24 108.4 . . ?
O02A C066 H80 108.4 . . ?
C05E C066 H24 108.4 . . ?
C05E C066 H80 108.4 . . ?
H24 C066 H80 107.4 . . ?
C05M C067 H06K 106.9 . . ?
C05M C067 H06L 106.9 . . ?
C064 C067 C05M 121.8(17) . . ?
C064 C067 H06K 106.9 . . ?
C064 C067 H06L 106.9 . . ?
H06K C067 H06L 106.7 . . ?
C061 C068 H06M 103.4 . . ?
C061 C068 H06N 103.4 . . ?
C061 C068 H06O 103.4 . . ?
C061 C068 H06P 103.4 . . ?
H06M C068 H06N 105.2 . . ?
H06O C068 H06P 105.2 . . ?
C06F C068 C061 135(2) . . ?
C06F C068 H06M 103.4 . . ?
C06F C068 H06N 103.4 . . ?
C205 C068 C061 135(2) . . ?
C205 C068 H06O 103.4 . . ?
C205 C068 H06P 103.4 . . ?
C05Z C069 H25 109.5 . . ?
C05Z C069 H81 109.5 . . ?
C05Z C069 H82 109.5 . . ?
H25 C069 H81 109.5 . . ?
H25 C069 H82 109.5 . . ?
H81 C069 H82 109.5 . . ?
O015 C06A C064 113.4(12) . . ?
O015 C06A H06Q 108.9 . . ?
O015 C06A H06R 108.9 . . ?
C064 C06A H06Q 108.9 . . ?
C064 C06A H06R 108.9 . . ?
H06Q C06A H06R 107.7 . . ?
H06S C06B H06T 109.5 . . ?
H06S C06B H06U 109.5 . . ?
H06T C06B H06U 109.5 . . ?
C12 C06B H06S 109.5 . . ?
C12 C06B H06T 109.5 . . ?
C12 C06B H06U 109.5 . . ?
C059 C06D H06V 109.5 . . ?
C059 C06D H06W 109.5 . . ?
C059 C06D H06X 109.5 . . ?
H06V C06D H06W 109.5 . . ?
H06V C06D H06X 109.5 . . ?
H06W C06D H06X 109.5 . . ?
C04O C06E H51 109.5 . . ?
C04O C06E H83 109.5 . . ?
C04O C06E H84 109.5 . . ?
H51 C06E H83 109.5 . . ?
H51 C06E H84 109.5 . . ?
H83 C06E H84 109.5 . . ?
C04M C06F H06Y 106.8 . . ?
C04M C06F H85 106.8 . . ?
C068 C06F C04M 122(2) . . ?
C068 C06F H06Y 106.8 . . ?
C068 C06F H85 106.8 . . ?
H06Y C06F H85 106.6 . . ?
C05V C06G H06Z 109.5 . . ?
C05V C06G H86 109.5 . . ?
C05V C06G H87 109.5 . . ?
H06Z C06G H86 109.5 . . ?
H06Z C06G H87 109.5 . . ?
H86 C06G H87 109.5 . . ?
C05H C06H H06 108.0 . . ?
C05H C06H H88 108.0 . . ?
C05H C06H C6 117.1(18) . . ?
H06 C06H H88 107.3 . . ?
C6 C06H H06 108.0 . . ?
C6 C06H H88 108.0 . . ?
C05R C06I H52 105.4 . . ?
C05R C06I H89 105.4 . . ?
C05Y C06I C05R 128(2) . . ?
C05Y C06I H52 105.4 . . ?
C05Y C06I H89 105.4 . . ?
H52 C06I H89 106.0 . . ?
C04Q C12 H12A 110.3 . . ?
C04Q C12 H12B 110.3 . . ?
C06B C12 C04Q 107.0(18) . . ?
C06B C12 H12A 110.3 . . ?
C06B C12 H12B 110.3 . . ?
H12A C12 H12B 108.6 . . ?
C05E C06L H26 108.1 . . ?
C05E C06L H90 108.1 . . ?
H26 C06L H90 107.3 . . ?
C06N C06L C05E 116.8(19) . . ?
C06N C06L H26 108.1 . . ?
C06N C06L H90 108.1 . . ?
C06L C06N H27 109.5 . . ?
C06L C06N H91 109.5 . . ?
C06L C06N H92 109.5 . . ?
H27 C06N H91 109.5 . . ?
H27 C06N H92 109.5 . . ?
H91 C06N H92 109.5 . . ?
C05I C06O H7 109.5 . . ?
C05I C06O H93 109.5 . . ?
C05I C06O H94 109.5 . . ?
H7 C06O H93 109.5 . . ?
H7 C06O H94 109.5 . . ?
H93 C06O H94 109.5 . . ?
C05S C06P H28 109.5 . . ?
C05S C06P H95 109.5 . . ?
C05S C06P H96 109.5 . . ?
H28 C06P H95 109.5 . . ?
H28 C06P H96 109.5 . . ?
H95 C06P H96 109.5 . . ?
C4 N1 Pd04 169.4(9) . . ?
C1 N2 Pd03 168.4(9) . . ?
N2 C1 C2 176.9(12) . . ?
N1 C4 C3 177.6(13) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C4 C3 H3A 109.5 . . ?
C4 C3 H3B 109.5 . . ?
C4 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C05H C5 H5A 109.8 . . ?
C05H C5 H5B 109.8 . . ?
H5A C5 H5B 108.2 . . ?
C7 C5 C05H 109(2) . . ?
C7 C5 H5A 109.8 . . ?
C7 C5 H5B 109.8 . . ?
C06H C6 H6A 109.2 . . ?
C06H C6 H6B 109.2 . . ?
H6A C6 H6B 107.9 . . ?
C28 C6 C06H 112(3) . . ?
C28 C6 H6A 109.2 . . ?
C28 C6 H6B 109.2 . . ?
C5 C7 H7A 109.1 . . ?
C5 C7 H7B 109.1 . . ?
C5 C7 C35 112(4) . . ?
H7A C7 H7B 107.9 . . ?
C35 C7 H7A 109.1 . . ?
C35 C7 H7B 109.1 . . ?
C04C C0 H0A 107.4 . . ?
C04C C0 H0B 107.4 . . ?
C05I C0 C04C 119.8(14) . . ?
C05I C0 H0A 107.4 . . ?
C05I C0 H0B 107.4 . . ?
H0A C0 H0B 106.9 . . ?
C05I C8 H8A 109.5 . . ?
C05I C8 H8B 109.5 . . ?
C05I C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C05F C10 H10A 109.6 . . ?
C05F C10 H10B 109.6 . . ?
H10A C10 H10B 108.1 . . ?
C11 C10 C05F 110.1(19) . . ?
C11 C10 H10A 109.6 . . ?
C11 C10 H10B 109.6 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C05F C9 H9A 113.5 . . ?
C05F C9 H9B 113.5 . . ?
H9A C9 H9B 110.8 . . ?
C46 C9 C05F 91(5) . . ?
C46 C9 H9A 113.5 . . ?
C46 C9 H9B 113.5 . . ?
C9 C46 H46A 109.5 . . ?
C9 C46 H46B 109.5 . . ?
C9 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C05X C20 H20C 109.5 . . ?
C05X C20 H20D 109.5 . . ?
C05X C20 H20E 109.5 . . ?
H20C C20 H20D 109.5 . . ?
H20C C20 H20E 109.5 . . ?
H20D C20 H20E 109.5 . . ?
C6 C28 H28A 109.5 . . ?
C6 C28 H28B 109.5 . . ?
C6 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C7 C35 H35A 109.5 . . ?
C7 C35 H35B 109.5 . . ?
C7 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
H14A C14 H14B 109.3 . . ?
C15 C14 H14A 111.5 . . ?
C15 C14 H14B 111.5 . . ?
C13 C14 H14A 111.5 . . ?
C13 C14 H14B 111.5 . . ?
C13 C14 C15 101.3(9) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C045 C13 C14 111(2) . . ?
C045 C13 H13A 109.5 . . ?
C045 C13 H13B 109.5 . . ?
C045 C13 H13C 105.5 . . ?
C045 C13 H13D 105.5 . . ?
C045 C13 C17 127(3) . . ?
C14 C13 H13A 109.5 . . ?
C14 C13 H13B 109.5 . . ?
H13A C13 H13B 108.1 . . ?
H13C C13 H13D 106.0 . . ?
C17 C13 H13C 105.5 . . ?
C17 C13 H13D 105.5 . . ?
C04M C205 H20A 106.2 . . ?
C04M C205 H20B 106.2 . . ?
C068 C205 C04M 125(2) . . ?
C068 C205 H20A 106.2 . . ?
C068 C205 H20B 106.2 . . ?
H20A C205 H20B 106.4 . . ?
C05X C16 H16A 109.5 . . ?
C05X C16 H16B 109.5 . . ?
C05X C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C13 C17 H17A 109.6 . . ?
C13 C17 H17B 109.6 . . ?
C18 C17 C13 110(4) . . ?
C18 C17 H17A 109.6 . . ?
C18 C17 H17B 109.6 . . ?
H17A C17 H17B 108.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pd01 P005 C01E C01J 49.1(10) . . . . ?
Pd01 P005 C01E C02F -128.7(5) . . . . ?
Pd01 P005 C023 C021 -47.1(10) . . . . ?
Pd01 P005 C023 C02N 127.1(5) . . . . ?
Pd01 P005 C03L C02T 84.7(7) . . . . ?
Pd01 P005 C03L C049 -89.0(7) . . . . ?
Pd02 P006 C01Y C01O 46.0(10) . . . . ?
Pd02 P006 C01Y C01Q -129.4(5) . . . . ?
Pd02 P006 C02B C022 131.1(5) . . . . ?
Pd02 P006 C02B C02L -47.0(11) . . . . ?
Pd02 P006 C037 C02U -82.9(7) . . . . ?
Pd02 P006 C037 C04J 93.2(7) . . . . ?
Pd03 P0F C02K C01P -123.4(6) . . . . ?
Pd03 P0F C02K C029 44.5(10) . . . . ?
Pd03 P0F C02S C02H 125.5(5) . . . . ?
Pd03 P0F C02S C03S -44.3(11) . . . . ?
Pd03 P0F C03E C03W -100.7(8) . . . . ?
Pd03 P0F C03E C04K 75.1(8) . . . . ?
Pd04 P08 C02G C039 91.9(7) . . . . ?
Pd04 P08 C02G C04L -82.8(7) . . . . ?
Pd04 P08 C02I C02M 122.2(5) . . . . ?
Pd04 P08 C02I C02V -47.8(10) . . . . ?
Pd04 P08 C03G C025 44.8(10) . . . . ?
Pd04 P08 C03G C026 -125.4(6) . . . . ?
P005 C01E C01J O00Q 6.3(14) . . . . ?
P005 C01E C01J C02E -176.4(7) . . . . ?
P005 C01E C02F C01Z 176.0(8) . . . . ?
P005 C01E C02F C02N 4.3(10) . . . . ?
P005 C023 C02N C01I -173.5(7) . . . . ?
P005 C023 C02N C02F -3.4(10) . . . . ?
P005 C03L C049 C03I 176.9(7) . . . . ?
P006 C02B C02L O00V -8.4(14) . . . . ?
P006 C02B C02L C02O 175.5(8) . . . . ?
P006 C037 C04J C04E -178.5(8) . . . . ?
P08 C02G C039 C04G -174.2(7) . . . . ?
P08 C02G C04L C04S 175.9(7) . . . . ?
P08 C02I C02M C026 -0.3(10) . . . . ?
P08 C02I C02M C028 -168.1(7) . . . . ?
P08 C02I C02V O00R -19.3(13) . . . . ?
P08 C02I C02V C01K 165.5(7) . . . . ?
S009 C02J C032 O00W -6.1(16) . . . . ?
S009 C02J C032 C02Z 170.8(8) . . . . ?
S00A C027 C035 O016 6.4(17) . . . . ?
S00A C027 C035 C03F -168.7(8) . . . . ?
S00D C01M C01Z C02F -172.7(8) . . . . ?
S00D C01M C01Z C038 -1.6(11) . . . . ?
S00D C01M C02E O010 -9.3(16) . . . . ?
S00D C01M C02E C01J 170.0(7) . . . . ?
S00D C01R C02Z O018 3.2(16) . . . . ?
S00D C01R C02Z C032 -170.6(8) . . . . ?
S00D C01R C038 C01S 171.9(8) . . . . ?
S00D C01R C038 C01Z 2.5(11) . . . . ?
P0F C02S C03S O011 -9.6(14) . . . . ?
P0F C02S C03S C031 166.2(8) . . . . ?
P0F C03E C03W C04Y 175.5(8) . . . . ?
P0F C03E C04K C058 -177.1(8) . . . . ?
S00G C02D C02W C01D -169.5(8) . . . . ?
S00G C02D C02W C03J -3.6(11) . . . . ?
S00G C02D C03F O017 -2.8(16) . . . . ?
S00G C02D C03F C035 169.4(8) . . . . ?
S00G C02X C03J C022 170.7(8) . . . . ?
S00G C02X C03J C02W 1.3(11) . . . . ?
S00J C01W C028 C01N 3.4(10) . . . . ?
S00J C01W C028 C02M 169.6(7) . . . . ?
S00L C02P C03H O01H -8.1(19) . . . . ?
S00L C02P C03H C03M 164.7(9) . . . . ?
S00M C03C C03O O013 -10.2(17) . . . . ?
S00M C03C C03O C025 164.9(8) . . . . ?
O00P C021 C023 P005 -13.4(14) . . . . ?
O00P C021 C023 C02N 172.9(7) . . . . ?
O00P C047 C04V C059 -65.9(13) . . . . ?
O00Q C01J C02E O010 -1.5(11) . . . . ?
O00Q C01J C02E C01M 179.2(8) . . . . ?
O00Q C05C C05N C05V -177.9(12) . . . . ?
O00R C03D C05F C10 -71.6(13) . . . . ?
O00R C03D C05F C9 -18(3) . . . . ?
O00S C01O C01Y P006 11.7(14) . . . . ?
O00S C01O C01Y C01Q -173.3(7) . . . . ?
O00S C04D C04Q C12 50.6(17) . . . . ?
O00T C029 C02K P0F 20.4(14) . . . . ?
O00T C029 C02K C01P -172.5(7) . . . . ?
O00T C045 C13 C14 -52(2) . . . . ?
O00T C045 C13 C17 82(3) . . . . ?
O00U C01B C01O O00S -5.6(11) . . . . ?
O00U C01B C01O C01Y 178.5(7) . . . . ?
O00U C01B C02C S00A -7.6(14) . . . . ?
O00U C01B C02C C01F 178.5(7) . . . . ?
O00V C02L C02O O014 2.7(12) . . . . ?
O00V C02L C02O C02X -179.3(8) . . . . ?
O00W C043 C057 C05P 66.6(14) . . . . ?
O00X C025 C03G P08 11.1(14) . . . . ?
O00X C025 C03G C026 -179.4(8) . . . . ?
O00X C025 C03O O013 0.3(13) . . . . ?
O00X C025 C03O C03C -175.4(8) . . . . ?
O00Y C01T C024 S00I -8.5(16) . . . . ?
O00Y C01T C024 C01V 177.8(9) . . . . ?
O00Y C01T C029 O00T -6.6(11) . . . . ?
O00Y C01T C029 C02K 178.6(8) . . . . ?
O00Z C031 C03N S00L 10.8(16) . . . . ?
O00Z C031 C03N C020 -179.8(9) . . . . ?
O00Z C031 C03S O011 -1.4(13) . . . . ?
O00Z C031 C03S C02S -177.3(8) . . . . ?
O00Z C044 C052 C05D -59.7(14) . . . . ?
O010 C03R C04U C05G 163.4(9) . . . . ?
O011 C046 C04F C04O 167.3(9) . . . . ?
O012 C01K C01W S00J 7.9(15) . . . . ?
O012 C01K C01W C028 -177.6(8) . . . . ?
O012 C01K C02V O00R 6.9(11) . . . . ?
O012 C01K C02V C02I -177.9(8) . . . . ?
O013 C04R C056 C05S 69.9(15) . . . . ?
O014 C02O C02X S00G 11.0(17) . . . . ?
O014 C02O C02X C03J -175.5(9) . . . . ?
O015 C019 C01X S009 4.6(15) . . . . ?
O015 C019 C01X C01I -178.4(8) . . . . ?
O015 C019 C021 O00P 6.7(12) . . . . ?
O015 C019 C021 C023 -178.5(8) . . . . ?
O016 C035 C03F O017 -4.5(13) . . . . ?
O016 C035 C03F C02D -177.0(9) . . . . ?
O016 C05H C06H C6 50(2) . . . . ?
O016 C05H C5 C7 74(3) . . . . ?
O017 C04C C060 C05I -48(3) . . . . ?
O017 C04C C0 C05I 54(2) . . . . ?
O018 C02Z C032 O00W 4.3(13) . . . . ?
O018 C02Z C032 C02J -173.0(8) . . . . ?
O018 C04M C06F C068 -52(3) . . . . ?
O018 C04M C205 C068 43(3) . . . . ?
C019 O015 C06A C064 171.0(12) . . . . ?
C019 C021 C023 P005 171.7(7) . . . . ?
C019 C021 C023 C02N -1.9(13) . . . . ?
O01A C03M C040 S00I 7.3(17) . . . . ?
O01A C03M C040 C02Q 178.0(9) . . . . ?
C01B O00U C04B C03P -165.8(8) . . . . ?
C01B C01O C01Y P006 -172.3(7) . . . . ?
C01B C01O C01Y C01Q 2.7(12) . . . . ?
O01C C02R C03A S00M 5.9(18) . . . . ?
O01C C02R C03A C030 178.4(10) . . . . ?
O01C C02R C03T O02A 1.0(14) . . . . ?
O01C C02R C03T C03U -174.1(9) . . . . ?
O01C C05O C063 C05Z -58(2) . . . . ?
C01D C01F C01Q C01Y -169.2(8) . . . . ?
C01D C01F C01Q C022 -1.0(13) . . . . ?
C01D C01F C02C S00A -1.3(9) . . . . ?
C01D C01F C02C C01B 174.3(7) . . . . ?
C01D C027 C035 O016 178.5(9) . . . . ?
C01D C027 C035 C03F 3.3(14) . . . . ?
C01D C02W C03J C022 -1.8(14) . . . . ?
C01D C02W C03J C02X 167.8(9) . . . . ?
C01E P005 C023 C021 -169.4(10) . . . . ?
C01E P005 C023 C02N 4.8(6) . . . . ?
C01E P005 C03L C02T -146.9(7) . . . . ?
C01E P005 C03L C049 39.3(8) . . . . ?
C01E C01J C02E O010 -178.9(7) . . . . ?
C01E C01J C02E C01M 1.8(13) . . . . ?
C01E C02F C02N C01I 169.5(8) . . . . ?
C01E C02F C02N C023 -0.7(13) . . . . ?
C01F C01D C027 S00A 2.8(10) . . . . ?
C01F C01D C027 C035 -171.4(8) . . . . ?
C01F C01D C02W C02D 167.3(9) . . . . ?
C01F C01D C02W C03J 2.1(13) . . . . ?
C01F C01Q C01Y P006 172.6(7) . . . . ?
C01F C01Q C01Y C01O -3.9(12) . . . . ?
C01F C01Q C022 C02B -167.2(8) . . . . ?
C01F C01Q C022 C03J 1.2(13) . . . . ?
O01H C03H C03M O01A -1.1(14) . . . . ?
O01H C03H C03M C040 174.8(9) . . . . ?
O01H C05U C05Y C06I 26(4) . . . . ?
C01I C01S C02J S009 -1.9(11) . . . . ?
C01I C01S C02J C032 173.4(8) . . . . ?
C01I C01S C038 C01R -170.9(9) . . . . ?
C01I C01S C038 C01Z -2.0(15) . . . . ?
C01J O00Q C05C C05N 71.4(14) . . . . ?
C01J C01E C02F C01Z -2.4(13) . . . . ?
C01J C01E C02F C02N -174.0(8) . . . . ?
C01K O012 C048 C03V 163.0(8) . . . . ?
C01K C01W C028 C01N -172.5(8) . . . . ?
C01K C01W C028 C02M -6.3(13) . . . . ?
C01M S00D C01R C02Z 169.7(11) . . . . ?
C01M S00D C01R C038 -2.8(7) . . . . ?
C01M C01Z C02F C01E 0.4(15) . . . . ?
C01M C01Z C02F C02N 172.0(9) . . . . ?
C01M C01Z C038 C01R -0.6(14) . . . . ?
C01M C01Z C038 C01S -170.3(9) . . . . ?
C01N C028 C02M C026 -0.9(14) . . . . ?
C01N C028 C02M C02I 166.4(8) . . . . ?
C01N C030 C03A S00M 167.6(8) . . . . ?
C01N C030 C03A C02R -6.7(15) . . . . ?
C01O O00S C04D C04Q 177.7(9) . . . . ?
C01O C01B C02C S00A 168.3(7) . . . . ?
C01O C01B C02C C01F -5.5(12) . . . . ?
C01P C01V C024 S00I -168.6(7) . . . . ?
C01P C01V C024 C01T 6.6(14) . . . . ?
C01P C01V C02Q C01U -1.5(14) . . . . ?
C01P C01V C02Q C040 165.8(9) . . . . ?
C01P C02H C02S P0F -4.1(10) . . . . ?
C01P C02H C02S C03S 168.2(8) . . . . ?
C01Q C01F C02C S00A -171.4(7) . . . . ?
C01Q C01F C02C C01B 4.3(13) . . . . ?
C01Q C022 C02B P006 -6.1(10) . . . . ?
C01Q C022 C02B C02L 172.6(8) . . . . ?
C01Q C022 C03J C02W 0.2(13) . . . . ?
C01Q C022 C03J C02X -168.8(9) . . . . ?
C01R S00D C01M C01Z 2.5(7) . . . . ?
C01R S00D C01M C02E -171.6(10) . . . . ?
C01R C02Z C032 O00W 178.2(9) . . . . ?
C01R C02Z C032 C02J 0.9(14) . . . . ?
C01S C01I C01X S009 2.4(10) . . . . ?
C01S C01I C01X C019 -175.5(8) . . . . ?
C01S C01I C02N C023 171.5(9) . . . . ?
C01S C01I C02N C02F 1.6(14) . . . . ?
C01S C02J C032 O00W -179.5(9) . . . . ?
C01S C02J C032 C02Z -2.6(13) . . . . ?
C01T O00Y C051 C04H -165.7(9) . . . . ?
C01T C029 C02K P0F -165.1(7) . . . . ?
C01T C029 C02K C01P 2.1(12) . . . . ?
C01U C020 C02H C01P 1.4(14) . . . . ?
C01U C020 C02H C02S 165.8(9) . . . . ?
C01U C020 C03N S00L 1.6(11) . . . . ?
C01U C020 C03N C031 -170.4(9) . . . . ?
C01U C02P C03H O01H -177.7(10) . . . . ?
C01U C02P C03H C03M -5.0(16) . . . . ?
C01U C02Q C040 S00I 170.3(8) . . . . ?
C01U C02Q C040 C03M -2.8(15) . . . . ?
C01V C01P C02H C020 -1.0(13) . . . . ?
C01V C01P C02H C02S -165.9(8) . . . . ?
C01V C01P C02K P0F 168.5(7) . . . . ?
C01V C01P C02K C029 -2.5(13) . . . . ?
C01V C02Q C040 S00I 3.6(11) . . . . ?
C01V C02Q C040 C03M -169.5(9) . . . . ?
C01W S00J C03U C01N 4.7(7) . . . . ?
C01W S00J C03U C03T -167.6(11) . . . . ?
C01W C01K C02V O00R -176.7(8) . . . . ?
C01W C01K C02V C02I -1.5(13) . . . . ?
C01W C028 C02M C026 -166.4(9) . . . . ?
C01W C028 C02M C02I 0.9(14) . . . . ?
C01X S009 C02J C01S 2.7(7) . . . . ?
C01X S009 C02J C032 -171.2(10) . . . . ?
C01X C019 C021 O00P -176.5(7) . . . . ?
C01X C019 C021 C023 -1.7(13) . . . . ?
C01X C01I C01S C02J -0.3(13) . . . . ?
C01X C01I C01S C038 171.5(9) . . . . ?
C01X C01I C02N C023 1.5(14) . . . . ?
C01X C01I C02N C02F -168.4(9) . . . . ?
C01Y P006 C02B C022 7.0(6) . . . . ?
C01Y P006 C02B C02L -171.2(10) . . . . ?
C01Y P006 C037 C02U 48.1(8) . . . . ?
C01Y P006 C037 C04J -135.8(7) . . . . ?
C01Y C01Q C022 C02B 1.4(12) . . . . ?
C01Y C01Q C022 C03J 169.8(8) . . . . ?
C01Z C01M C02E O010 177.0(9) . . . . ?
C01Z C01M C02E C01J -3.7(13) . . . . ?
C01Z C02F C02N C01I -2.6(14) . . . . ?
C01Z C02F C02N C023 -172.8(9) . . . . ?
C020 C01U C02P S00L -3.0(11) . . . . ?
C020 C01U C02P C03H 169.2(10) . . . . ?
C020 C01U C02Q C01V 1.8(14) . . . . ?
C020 C01U C02Q C040 -164.5(10) . . . . ?
C020 C02H C02S P0F -168.6(8) . . . . ?
C020 C02H C02S C03S 3.7(13) . . . . ?
C021 O00P C047 C04V -177.1(8) . . . . ?
C021 C019 C01X S009 -172.0(7) . . . . ?
C021 C019 C01X C01I 5.0(12) . . . . ?
C021 C023 C02N C01I 2.1(13) . . . . ?
C021 C023 C02N C02F 172.3(8) . . . . ?
C022 C01Q C01Y P006 4.0(9) . . . . ?
C022 C01Q C01Y C01O -172.5(8) . . . . ?
C022 C02B C02L O00V 173.6(7) . . . . ?
C022 C02B C02L C02O -2.5(12) . . . . ?
C023 P005 C01E C01J 172.6(9) . . . . ?
C023 P005 C01E C02F -5.2(6) . . . . ?
C023 P005 C03L C02T -46.7(8) . . . . ?
C023 P005 C03L C049 139.6(7) . . . . ?
C024 S00I C040 C02Q -4.1(8) . . . . ?
C024 S00I C040 C03M 167.1(11) . . . . ?
C024 C01T C029 O00T 177.3(8) . . . . ?
C024 C01T C029 C02K 2.5(13) . . . . ?
C024 C01V C02Q C01U -167.9(9) . . . . ?
C024 C01V C02Q C040 -0.7(13) . . . . ?
C025 O00X C04N C04A 146.4(9) . . . . ?
C026 C02Y C030 C01N 3.6(15) . . . . ?
C026 C02Y C030 C03A 166.4(9) . . . . ?
C026 C02Y C03C S00M -170.1(8) . . . . ?
C026 C02Y C03C C03O 3.0(15) . . . . ?
C027 S00A C02C C01B -171.8(9) . . . . ?
C027 S00A C02C C01F 2.4(7) . . . . ?
C027 C01D C01F C01Q 169.4(8) . . . . ?
C027 C01D C01F C02C -1.0(12) . . . . ?
C027 C01D C02W C02D -2.3(15) . . . . ?
C027 C01D C02W C03J -167.5(9) . . . . ?
C027 C035 C03F O017 171.2(9) . . . . ?
C027 C035 C03F C02D -1.2(15) . . . . ?
C028 C01N C030 C02Y -3.4(14) . . . . ?
C028 C01N C030 C03A -165.0(9) . . . . ?
C028 C01N C03U S00J -3.7(10) . . . . ?
C028 C01N C03U C03T 170.4(9) . . . . ?
C029 O00T C045 C13 -171.8(13) . . . . ?
C029 C01T C024 S00I 167.0(7) . . . . ?
C029 C01T C024 C01V -6.7(13) . . . . ?
O02A C03T C03U S00J -6.0(18) . . . . ?
O02A C03T C03U C01N -177.8(10) . . . . ?
C02B P006 C01Y C01O 169.1(9) . . . . ?
C02B P006 C01Y C01Q -6.2(6) . . . . ?
C02B P006 C037 C02U 148.2(7) . . . . ?
C02B P006 C037 C04J -35.8(8) . . . . ?
C02B C022 C03J C02W 167.9(9) . . . . ?
C02B C022 C03J C02X -1.1(14) . . . . ?
C02B C02L C02O O014 178.7(8) . . . . ?
C02B C02L C02O C02X -3.3(14) . . . . ?
C02C S00A C027 C01D -2.9(7) . . . . ?
C02C S00A C027 C035 169.7(11) . . . . ?
C02C C01B C01O O00S 178.1(7) . . . . ?
C02C C01B C01O C01Y 2.2(12) . . . . ?
C02C C01F C01Q C01Y 0.4(14) . . . . ?
C02C C01F C01Q C022 168.6(8) . . . . ?
C02D S00G C02X C02O 171.2(11) . . . . ?
C02D S00G C02X C03J -2.7(7) . . . . ?
C02D C02W C03J C022 -168.1(9) . . . . ?
C02D C02W C03J C02X 1.5(13) . . . . ?
C02E O010 C03R C04U -172.1(8) . . . . ?
C02E C01M C01Z C02F 2.7(14) . . . . ?
C02E C01M C01Z C038 173.8(9) . . . . ?
C02F C01E C01J O00Q -176.1(8) . . . . ?
C02F C01E C01J C02E 1.3(12) . . . . ?
C02F C01Z C038 C01R 170.6(9) . . . . ?
C02F C01Z C038 C01S 1.0(15) . . . . ?
C02G P08 C02I C02M -105.2(6) . . . . ?
C02G P08 C02I C02V 84.7(9) . . . . ?
C02G P08 C03G C025 -83.7(10) . . . . ?
C02G P08 C03G C026 106.2(6) . . . . ?
C02G C039 C04G C03Q -1.8(14) . . . . ?
C02G C04L C04S C03Q -1.2(15) . . . . ?
C02H C01P C01V C024 166.3(9) . . . . ?
C02H C01P C01V C02Q 1.0(13) . . . . ?
C02H C01P C02K P0F -0.1(10) . . . . ?
C02H C01P C02K C029 -171.1(8) . . . . ?
C02H C020 C03N S00L 168.8(8) . . . . ?
C02H C020 C03N C031 -3.1(15) . . . . ?
C02H C02S C03S O011 -178.5(8) . . . . ?
C02H C02S C03S C031 -2.7(13) . . . . ?
C02I P08 C02G C039 -41.5(8) . . . . ?
C02I P08 C02G C04L 143.7(7) . . . . ?
C02I P08 C03G C025 166.8(10) . . . . ?
C02I P08 C03G C026 -3.4(7) . . . . ?
C02J S009 C01X C019 174.4(10) . . . . ?
C02J S009 C01X C01I -2.9(7) . . . . ?
C02J C01S C038 C01R 0.4(15) . . . . ?
C02J C01S C038 C01Z 169.4(9) . . . . ?
C02K P0F C02S C02H 3.3(7) . . . . ?
C02K P0F C02S C03S -166.5(10) . . . . ?
C02K P0F C03E C03W 31.9(9) . . . . ?
C02K P0F C03E C04K -152.3(8) . . . . ?
C02K C01P C01V C024 -2.0(14) . . . . ?
C02K C01P C01V C02Q -167.2(9) . . . . ?
C02K C01P C02H C020 168.0(8) . . . . ?
C02K C01P C02H C02S 3.0(12) . . . . ?
C02L O00V C050 C04P -75.2(11) . . . . ?
C02L C02O C02X S00G -166.8(8) . . . . ?
C02L C02O C02X C03J 6.8(13) . . . . ?
C02M C026 C02Y C030 -2.4(14) . . . . ?
C02M C026 C02Y C03C 166.0(9) . . . . ?
C02M C026 C03G P08 3.9(10) . . . . ?
C02M C026 C03G C025 -168.5(8) . . . . ?
C02M C02I C02V O00R 171.3(7) . . . . ?
C02M C02I C02V C01K -3.9(12) . . . . ?
C02N C01I C01S C02J -171.1(9) . . . . ?
C02N C01I C01S C038 0.7(14) . . . . ?
C02N C01I C01X S009 172.9(8) . . . . ?
C02N C01I C01X C019 -5.0(13) . . . . ?
C02O O014 C04T C041 174.4(9) . . . . ?
C02O C02X C03J C022 -4.7(14) . . . . ?
C02O C02X C03J C02W -174.1(9) . . . . ?
C02P S00L C03N C020 -2.8(8) . . . . ?
C02P S00L C03N C031 167.3(11) . . . . ?
C02P C01U C020 C02H -166.4(9) . . . . ?
C02P C01U C020 C03N 1.0(13) . . . . ?
C02P C01U C02Q C01V 165.4(9) . . . . ?
C02P C01U C02Q C040 -0.9(16) . . . . ?
C02P C03H C03M O01A -174.5(10) . . . . ?
C02P C03H C03M C040 1.4(16) . . . . ?
C02Q C01U C020 C02H -1.8(15) . . . . ?
C02Q C01U C020 C03N 165.6(9) . . . . ?
C02Q C01U C02P S00L -167.4(8) . . . . ?
C02Q C01U C02P C03H 4.8(15) . . . . ?
C02Q C01V C024 S00I -2.6(10) . . . . ?
C02Q C01V C024 C01T 172.6(8) . . . . ?
C02R O01C C05O C063 179.7(13) . . . . ?
C02R C03T C03U S00J 168.6(9) . . . . ?
C02R C03T C03U C01N -3.2(14) . . . . ?
C02S P0F C02K C01P -1.8(7) . . . . ?
C02S P0F C02K C029 166.1(10) . . . . ?
C02S P0F C03E C03W 130.9(8) . . . . ?
C02S P0F C03E C04K -53.3(8) . . . . ?
C02T C03L C049 C03I 3.2(14) . . . . ?
C02U C037 C04J C04E -2.5(14) . . . . ?
C02V O00R C03D C05F 177.2(9) . . . . ?
C02V C01K C01W S00J -168.0(7) . . . . ?
C02V C01K C01W C028 6.4(12) . . . . ?
C02V C02I C02M C026 172.0(8) . . . . ?
C02V C02I C02M C028 4.3(13) . . . . ?
C02W C01D C01F C01Q -0.7(13) . . . . ?
C02W C01D C01F C02C -171.1(8) . . . . ?
C02W C01D C027 S00A 172.5(7) . . . . ?
C02W C01D C027 C035 -1.7(14) . . . . ?
C02W C02D C03F O017 -174.8(9) . . . . ?
C02W C02D C03F C035 -2.6(15) . . . . ?
C02X S00G C02D C02W 3.6(8) . . . . ?
C02X S00G C02D C03F -168.8(11) . . . . ?
C02Y C026 C02M C028 1.1(14) . . . . ?
C02Y C026 C02M C02I -166.9(8) . . . . ?
C02Y C026 C03G P08 167.8(8) . . . . ?
C02Y C026 C03G C025 -4.5(13) . . . . ?
C02Y C030 C03A S00M 5.0(11) . . . . ?
C02Y C030 C03A C02R -169.3(9) . . . . ?
C02Y C03C C03O O013 179.2(9) . . . . ?
C02Y C03C C03O C025 -5.7(14) . . . . ?
C02Z O018 C04M C06F -99.4(14) . . . . ?
C02Z O018 C04M C205 -138.4(16) . . . . ?
C02Z C01R C038 C01S -2.2(15) . . . . ?
C02Z C01R C038 C01Z -171.6(9) . . . . ?
C030 C01N C028 C01W 168.6(9) . . . . ?
C030 C01N C028 C02M 2.1(14) . . . . ?
C030 C01N C03U S00J -171.6(8) . . . . ?
C030 C01N C03U C03T 2.5(14) . . . . ?
C030 C02Y C03C S00M -1.3(11) . . . . ?
C030 C02Y C03C C03O 171.7(9) . . . . ?
C031 O00Z C044 C052 178.7(10) . . . . ?
C032 O00W C043 C057 179.6(10) . . . . ?
C033 C03I C049 C03L -1.5(15) . . . . ?
C034 C02T C03L P005 -177.6(7) . . . . ?
C034 C02T C03L C049 -4.0(13) . . . . ?
C034 C033 C03I C049 0.7(15) . . . . ?
C035 O016 C05H C06H 147.4(14) . . . . ?
C035 O016 C05H C5 178.9(15) . . . . ?
C036 C03P C04B O00U -66.0(11) . . . . ?
C037 P006 C01Y C01O -82.7(10) . . . . ?
C037 P006 C01Y C01Q 101.9(6) . . . . ?
C037 P006 C02B C022 -101.6(6) . . . . ?
C037 P006 C02B C02L 80.3(10) . . . . ?
C037 C02U C03K C03B -0.6(14) . . . . ?
C038 C01R C02Z O018 175.3(9) . . . . ?
C038 C01R C02Z C032 1.5(14) . . . . ?
C038 C01S C02J S009 -173.3(8) . . . . ?
C038 C01S C02J C032 2.0(14) . . . . ?
C038 C01Z C02F C01E -170.3(9) . . . . ?
C038 C01Z C02F C02N 1.3(14) . . . . ?
C039 C02G C04L C04S 1.1(14) . . . . ?
C03A S00M C03C C02Y 3.5(7) . . . . ?
C03A S00M C03C C03O -167.9(11) . . . . ?
C03A C02R C03T O02A 174.1(10) . . . . ?
C03A C02R C03T C03U -1.0(16) . . . . ?
C03B C04E C04J C037 0.5(15) . . . . ?
C03C S00M C03A C02R 168.1(11) . . . . ?
C03C S00M C03A C030 -4.8(8) . . . . ?
C03C C02Y C030 C01N -165.3(9) . . . . ?
C03C C02Y C030 C03A -2.5(14) . . . . ?
C03D O00R C02V C01K -77.9(10) . . . . ?
C03D O00R C02V C02I 106.8(9) . . . . ?
C03D C05F C10 C11 168.1(18) . . . . ?
C03D C05F C9 C46 -38(6) . . . . ?
C03E P0F C02K C01P 104.5(7) . . . . ?
C03E P0F C02K C029 -87.6(10) . . . . ?
C03E P0F C02S C02H -106.1(6) . . . . ?
C03E P0F C02S C03S 84.1(10) . . . . ?
C03E C03W C04Y C05J 1.1(16) . . . . ?
C03E C04K C058 C05J 1.9(17) . . . . ?
C03F O017 C04C C060 140.9(16) . . . . ?
C03F O017 C04C C0 96.2(12) . . . . ?
C03F C02D C02W C01D 4.4(15) . . . . ?
C03F C02D C02W C03J 170.3(9) . . . . ?
C03G P08 C02G C039 -140.2(7) . . . . ?
C03G P08 C02G C04L 45.1(8) . . . . ?
C03G P08 C02I C02M 2.1(6) . . . . ?
C03G P08 C02I C02V -167.9(9) . . . . ?
C03G C025 C03O O013 179.2(8) . . . . ?
C03G C025 C03O C03C 3.5(14) . . . . ?
C03G C026 C02M C028 165.5(9) . . . . ?
C03G C026 C02M C02I -2.5(12) . . . . ?
C03G C026 C02Y C030 -166.1(9) . . . . ?
C03G C026 C02Y C03C 2.3(15) . . . . ?
C03H O01H C05U C05Y -172.4(15) . . . . ?
C03H C03M C040 S00I -168.1(9) . . . . ?
C03H C03M C040 C02Q 2.5(15) . . . . ?
C03I C033 C034 C02T -1.5(15) . . . . ?
C03J C022 C02B P006 -173.9(7) . . . . ?
C03J C022 C02B C02L 4.7(13) . . . . ?
C03K C02U C037 P006 178.5(7) . . . . ?
C03K C02U C037 C04J 2.5(14) . . . . ?
C03K C03B C04E C04J 1.4(16) . . . . ?
C03L P005 C01E C01J -77.6(10) . . . . ?
C03L P005 C01E C02F 104.6(6) . . . . ?
C03L P005 C023 C021 81.8(10) . . . . ?
C03L P005 C023 C02N -103.9(6) . . . . ?
C03L C02T C034 C033 3.1(14) . . . . ?
C03M O01A C05K C04I 160.4(10) . . . . ?
C03N S00L C02P C01U 3.3(8) . . . . ?
C03N S00L C02P C03H -167.0(12) . . . . ?
C03N C020 C02H C01P -165.2(9) . . . . ?
C03N C020 C02H C02S -0.8(15) . . . . ?
C03N C031 C03S O011 174.7(8) . . . . ?
C03N C031 C03S C02S -1.1(14) . . . . ?
C03O O013 C04R C056 -168.2(10) . . . . ?
C03O C025 C03G P08 -167.8(8) . . . . ?
C03O C025 C03G C026 1.7(13) . . . . ?
C03R O010 C02E C01J 160.0(8) . . . . ?
C03R O010 C02E C01M -20.7(13) . . . . ?
C03R C04U C05G C05B 55.4(15) . . . . ?
C03S O011 C046 C04F -153.3(9) . . . . ?
C03S C031 C03N S00L -165.4(8) . . . . ?
C03S C031 C03N C020 4.0(14) . . . . ?
C03T O02A C066 C05E -163.2(13) . . . . ?
C03T C02R C03A S00M -166.6(9) . . . . ?
C03T C02R C03A C030 5.9(15) . . . . ?
C03U S00J C01W C01K 170.2(10) . . . . ?
C03U S00J C01W C028 -4.6(7) . . . . ?
C03U C01N C028 C01W 0.2(12) . . . . ?
C03U C01N C028 C02M -166.3(9) . . . . ?
C03U C01N C030 C02Y 164.2(9) . . . . ?
C03U C01N C030 C03A 2.6(15) . . . . ?
C03W C03E C04K C058 -1.2(15) . . . . ?
C03W C04Y C05J C058 -0.4(17) . . . . ?
C03X C03V C048 O012 65.6(12) . . . . ?
C040 S00I C024 C01T -170.1(10) . . . . ?
C040 S00I C024 C01V 3.9(7) . . . . ?
C042 C036 C03P C04B 175.4(9) . . . . ?
C043 O00W C032 C02J -3.6(15) . . . . ?
C043 O00W C032 C02Z 179.3(9) . . . . ?
C043 C057 C05P C05W -179.6(12) . . . . ?
C044 O00Z C031 C03N 103.0(11) . . . . ?
C044 O00Z C031 C03S -80.8(12) . . . . ?
C044 C052 C05D C05L -71.6(16) . . . . ?
C045 O00T C029 C01T 79.3(10) . . . . ?
C045 O00T C029 C02K -105.8(10) . . . . ?
C045 C13 C17 C18 -79(5) . . . . ?
C046 O011 C03S C02S 97.4(10) . . . . ?
C046 O011 C03S C031 -78.6(11) . . . . ?
C046 C04F C04O C06E 178.4(11) . . . . ?
C047 O00P C021 C019 -78.2(10) . . . . ?
C047 O00P C021 C023 106.8(9) . . . . ?
C047 C04V C059 C06D 167.5(13) . . . . ?
C048 O012 C01K C01W 22.7(13) . . . . ?
C048 O012 C01K C02V -161.2(8) . . . . ?
C048 C03V C03X C04X -172.3(9) . . . . ?
C04B O00U C01B C01O 164.2(8) . . . . ?
C04B O00U C01B C02C -19.5(12) . . . . ?
C04C O017 C03F C02D -102.6(11) . . . . ?
C04C O017 C03F C035 85.0(12) . . . . ?
C04D O00S C01O C01B 73.5(10) . . . . ?
C04D O00S C01O C01Y -110.6(9) . . . . ?
C04D C04Q C12 C06B 55(2) . . . . ?
C04E C03B C03K C02U -1.3(15) . . . . ?
C04G C03Q C04S C04L -0.2(16) . . . . ?
C04K C03E C03W C04Y -0.3(14) . . . . ?
C04K C058 C05J C04Y -1.1(17) . . . . ?
C04L C02G C039 C04G 0.4(13) . . . . ?
C04M O018 C02Z C01R 103.7(11) . . . . ?
C04M O018 C02Z C032 -82.4(11) . . . . ?
C04N O00X C025 C03G -114.8(9) . . . . ?
C04N O00X C025 C03O 64.1(11) . . . . ?
C04N C04A C05X C20 66(2) . . . . ?
C04N C04A C05X C16 173.8(17) . . . . ?
C04R O013 C03O C025 160.9(9) . . . . ?
C04R O013 C03O C03C -23.7(15) . . . . ?
C04R C056 C05S C06P 67(2) . . . . ?
C04S C03Q C04G C039 1.8(15) . . . . ?
C04T O014 C02O C02L -165.3(8) . . . . ?
C04T O014 C02O C02X 16.8(14) . . . . ?
C04T C041 C055 C065 64.6(18) . . . . ?
C04Z C04H C051 O00Y -64.9(13) . . . . ?
C050 O00V C02L C02B 120.4(9) . . . . ?
C050 O00V C02L C02O -63.4(11) . . . . ?
C050 C04P C05A C05T -176.6(13) . . . . ?
C051 O00Y C01T C024 -18.0(14) . . . . ?
C051 O00Y C01T C029 166.3(9) . . . . ?
C051 C04H C04Z C04W 170.8(10) . . . . ?
C055 C041 C04T O014 174.6(10) . . . . ?
C05A C04P C050 O00V -178.9(9) . . . . ?
C05C O00Q C01J C01E -115.8(10) . . . . ?
C05C O00Q C01J C02E 66.8(11) . . . . ?
C05C C05N C05V C06G -179.5(18) . . . . ?
C05H O016 C035 C027 35.8(16) . . . . ?
C05H O016 C035 C03F -148.7(10) . . . . ?
C05H C06H C6 C28 69(3) . . . . ?
C05H C5 C7 C35 -173(4) . . . . ?
C05K O01A C03M C03H -149.8(11) . . . . ?
C05K O01A C03M C040 34.6(16) . . . . ?
C05K C04I C05Q C062 171.1(14) . . . . ?
C05O O01C C02R C03A 64.0(16) . . . . ?
C05O O01C C02R C03T -123.2(13) . . . . ?
C05Q C04I C05K O01A -72.0(14) . . . . ?
C05U O01H C03H C02P -48.7(18) . . . . ?
C05U O01H C03H C03M 138.1(14) . . . . ?
C05U C05Y C06I C05R 172(2) . . . . ?
C05X C04A C04N O00X -176.1(11) . . . . ?
C061 C068 C06F C04M -160(3) . . . . ?
C061 C068 C205 C04M 164(3) . . . . ?
C066 O02A C03T C02R 147.4(17) . . . . ?
C066 O02A C03T C03U -38(2) . . . . ?
C066 C05E C06L C06N -171(2) . . . . ?
C067 C064 C06A O015 44(3) . . . . ?
C069 C05Z C063 C05O -175.0(17) . . . . ?
C06A O015 C019 C01X 25.5(15) . . . . ?
C06A O015 C019 C021 -157.8(11) . . . . ?
C06A C064 C067 C05M -178.3(17) . . . . ?
C06L C05E C066 O02A 88(2) . . . . ?
C06O C05I C060 C04C -167(3) . . . . ?
C8 C05I C0 C04C -165(2) . . . . ?
C15 C14 C13 C045 163(3) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.033
_oxdiff_exptl_absorpt_empirical_full_min 0.661
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_4-PtCl2
_database_code_depnum_ccdc_archive 'CCDC 2331336'
loop_
_audit_author_name
_audit_author_address
'fenglj fenglj'
;Lanzhou university
China
;
_audit_update_record             
;
2024-05-15 deposited with the CCDC.	2024-11-21 downloaded from the CCDC.
;
_audit_creation_date             2023-08-17
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            4-PtCl2
_chemical_name_systematic        4-PtCl2
_chemical_formula_moiety         
'0.5(C95 H118 Cl2 O13 P2 Pt S4), 0.5(C96 H117 Cl2 O12 P2 Pt S4), 0.5(C2 H3 N)'
_chemical_formula_sum            'C96.50 H119 Cl2 N0.50 O12.50 P2 Pt S4'
_chemical_formula_weight         1942.08
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -4.5932 6.9264 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   17.4708(3)
_cell_length_b                   22.2672(4)
_cell_length_c                   24.0276(4)
_cell_angle_alpha                89.5107(13)
_cell_angle_beta                 79.0226(14)
_cell_angle_gamma                86.6647(15)
_cell_volume                     9160.8(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    42680
_cell_measurement_temperature    149.99(10)
_cell_measurement_theta_max      76.2940
_cell_measurement_theta_min      1.8430
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.072
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.12256
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.113a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.408
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             4030
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0775
_diffrn_reflns_av_unetI/netI     0.0636
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.940
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            121966
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.940
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.603
_diffrn_reflns_theta_min         1.873
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.940
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     29.00  66.00   0.50    0.20    --   44.32  26.00-115.00   74
  2  ω     89.00 136.00   0.50    0.30    --  109.62  77.00 -60.00   94
  3  ω    106.00 157.00   0.50    0.30    --  109.62  45.00 -30.00  102
  4  ω    107.00 168.00   0.50    0.30    --  109.62  26.00-115.00  122
  5  ω    134.00 169.00   0.50    0.30    --  109.62  15.00-180.00   70
  6  ω     87.00 112.00   0.50    0.30    --  109.62  15.00-180.00   50
  7  ω   -120.00 -52.00   0.50    0.20    --  -44.32 179.00-120.00  136
  8  ω   -126.00 -81.00   0.50    0.30    -- -100.00 144.00-126.59   90
  9  ω   -121.00 -52.00   0.50    0.30    -- -100.00 138.00-160.92  138
 10  ω    -66.00 -38.00   0.50    0.30    -- -100.00 144.00-126.59   56
 11  ω    -62.00 -27.00   0.50    0.30    -- -100.00 125.00 -90.00   70
 12  ω    -97.00 -36.00   0.50    0.30    -- -100.00 125.00-120.00  122
 13  ω   -110.00 -84.00   0.50    0.30    -- -100.00 125.00 -90.00   52
 14  ω    -79.00 -28.00   0.50    0.30    -- -100.00 125.00   0.00  102
 15  ω   -111.00 -85.00   0.50    0.30    -- -100.00 125.00   0.00   52
 16  ω    -86.00 -60.00   0.50    0.30    -- -100.00 125.00 -60.00   52
 17  ω    -65.00 -39.00   0.50    0.30    -- -100.00 125.00-180.00   52
 18  ω   -112.00 -60.00   0.50    0.30    -- -100.00 125.00  30.00  104
 19  ω    -86.00 -26.00   0.50    0.30    -- -100.00 125.00  60.00  120
 20  ω   -126.00 -50.00   0.50    0.30    -- -100.00 144.00 130.72  152
 21  ω    -60.00 -26.00   0.50    0.30    -- -100.00  61.00  90.00   68
 22  ω    -53.00 -25.00   0.50    0.30    -- -100.00  45.00  90.00   56
 23  ω    -53.00 -28.00   0.50    0.30    -- -100.00  45.00  60.00   50
 24  ω    -51.00 -25.00   0.50    0.30    -- -100.00  45.00  30.00   52
 25  ω    -54.00 -28.00   0.50    0.30    -- -100.00  45.00 -60.00   52
 26  ω    -54.00 -26.00   0.50    0.30    -- -100.00  45.00 -90.00   56
 27  ω    -53.00 -26.00   0.50    0.30    -- -100.00  45.00-120.00   54
 28  ω    -51.00 -25.00   0.50    0.30    -- -100.00  45.00-180.00   52
 29  ω     -3.00  33.00   0.50    0.20    --  -44.32  26.00-115.00   72
 30  ω    -19.00  12.00   0.50    0.20    --  -44.32  19.00  30.00   62
 31  ω   -123.00 -31.00   0.50    0.20    --  -44.32 -26.00  81.00  184
 32  ω   -177.00 -79.00   0.50    0.30    -- -100.00 -26.00  81.00  196
 33  ω   -165.00 -79.00   0.50    0.30    -- -100.00 -45.00 150.00  172
 34  ω   -119.00 -58.00   0.50    0.20    --  -44.32-179.00   0.00  122
 35  ω   -173.00 -94.00   0.50    0.30    -- -100.00 -61.00-120.00  158
 36  ω    -13.00  13.00   0.50    0.20    --   44.32 -19.00 -90.00   52
 37  ω    -28.00  52.00   0.50    0.20    --   44.32 -57.00-150.00  160
 38  ω     37.00  62.00   0.50    0.30    --  109.62 -61.00 -30.00   50
 39  ω    -32.00  19.00   0.50    0.20    --   44.32 -26.00  81.00  102
 40  ω    -27.00  38.00   0.50    0.20    --   44.32 -37.00 120.00  130
 41  ω     48.00 102.00   0.50    0.30    --  109.62 -94.00  90.00  108
 42  ω     37.00  93.00   0.50    0.30    --  109.62 -94.00 120.00  112
 43  ω     41.00 106.00   0.50    0.30    --  109.62 -94.00 150.00  130
 44  ω     36.00  91.00   0.50    0.30    --  109.62 -94.00   0.00  110
 45  ω     46.00 106.00   0.50    0.30    --  109.62 -94.00 -60.00  120
 46  ω     48.00  87.00   0.50    0.30    --  109.62 -94.00-150.00   78
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0802526000
_diffrn_orient_matrix_UB_12      0.0258466000
_diffrn_orient_matrix_UB_13      -0.0211914000
_diffrn_orient_matrix_UB_21      0.0403404000
_diffrn_orient_matrix_UB_22      -0.0623527000
_diffrn_orient_matrix_UB_23      0.0065115000
_diffrn_orient_matrix_UB_31      -0.0052090000
_diffrn_orient_matrix_UB_32      -0.0157155000
_diffrn_orient_matrix_UB_33      -0.0614339000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                28271
_reflns_number_total             36241
_reflns_odcompleteness_completeness 99.69
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         2.831
_refine_diff_density_min         -1.859
_refine_diff_density_rms         0.133
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2224
_refine_ls_number_reflns         36241
_refine_ls_number_restraints     2026
_refine_ls_R_factor_all          0.0766
_refine_ls_R_factor_gt           0.0575
_refine_ls_restrained_S_all      0.996
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0880P)²+10.1742P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1414
_refine_ls_wR_factor_ref         0.1514
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H78a,H78b} of C78, {H83a,H83b} of C83, {H81a,H81b} of C81,
   {H58a,H58b} of C58, {H12l,H12m} of C127, {H11m,H11n} of C115, {H11i,H11j} of
  C113, {H11g,H11h} of C110, {H96a,H96b} of C96, {H11k,H11l} of C114, {H89a,
  H89b} of C89, {H12n,H12o} of C129, {H93a,H93b} of C93, {H10n,H10o} of C104,
  {H13e,H13f} of C131, {H10p,H10q} of C108, {H88a,H88b} of C88, {H92a,H92b} of
  C92, {H84a,H84b} of C84, {H12f,H12g} of C120, {H12j,H12k} of C125, {H12h,
  H12i} of C123, {H15n,H15o} of C152, {H14n,H14o} of C145, {H15p,H15q} of C153,
  {H14t,H14u} of C149, {H13g,H13h} of C132, {H13k,H13l} of C137, {H14i,H14j} of
  C140, {H13i,H13j} of C133, {H14p,H14q} of C146, {H14r,H14s} of C147, {H16t,
  H16u} of C163, {H16v,H16w} of C167, {H17z,H} of C177, {H70a,H70b} of C70,
  {H10g,H10h} of C102, {H11a,H11b} of C111, {H87a,H87b} of C87, {H98a,H98b} of
  C98, {H94a,H94b} of C94, {H75a,H75b} of C75, {H86a,H86b} of C86, {H10e,H10f}
  of C101, {H10i,H10j} of C106, {H18o,H18p} of C181, {H19u,H19v} of C199, {H19p,
  H19q} of C197, {H20a,H20b} of C200, {H19i,H19j} of C194, {H19n,H19o} of C196,
  {H14a,H14b} of C141, {H11e,H11f} of C119, {H15a,H15b} of C151, {H12d,H12e} of
  C128, {H15i,H15j} of C159, {H15e,H15f} of C157, {H15g,H15h} of C158, {H15c,
  H15d} of C155, {H14c,H14d} of C142, {H13c,H13d} of C138, {H11c,H11d} of C117,
  {H13a,H13b} of C136, {H17f,H17g} of C173, {H17d,H17e} of C172, {H18k,H18l} of
  C187, {H19c,H19d} of C191, {H19e,H19f} of C192, {H19a,H19b} of C190, {H16p,
  H16q} of C168, {H16n,H16o} of C166, {H18c,H18d} of C182, {H16r,H16s} of C169,
  {H18a,H18b} of C180, {H19g,H19h} of C193, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, {H18m,H18n} of C189, All C(H,H,H,H,H,H) groups
2. Restrained distances
 C143-C193 = C193-C192
 1.54 with sigma of 0.02
 C143-C194
 1.54 with sigma of 0.02
 C193-C192 = C192-C174
 1.54 with sigma of 0.02
 C100-C159 = C159-C190
 1.54 with sigma of 0.02
 C159-C190 = C190-C195
 1.54 with sigma of 0.02
 C159-C190 = C190-C187
 1.54 with sigma of 0.02
 C193-C174
 2.515 with sigma of 0.04
 C194-C174
 2.515 with sigma of 0.04
 C143-C192
 2.515 with sigma of 0.04
 C159-C195
 2.515 with sigma of 0.04
 C159-C187
 2.515 with sigma of 0.04
 C100-C190
 2.515 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Uanis(C187) \\sim Ueq, Uanis(C195) \\sim Ueq, Uanis(C185) \\sim Ueq,
Uanis(C193) \\sim Ueq, Uanis(C194) \\sim Ueq, Uanis(C192) \\sim Ueq,
Uanis(C142) \\sim Ueq, Uanis(C169) \\sim Ueq, Uanis(C189) \\sim Ueq,
Uanis(C158) \\sim Ueq, Uanis(C172) \\sim Ueq, Uanis(C186) \\sim Ueq,
Uanis(C196) \\sim Ueq, Uanis(C182) \\sim Ueq, Uanis(C191) \\sim Ueq,
Uanis(C197) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.005
4. Rigid body (RIGU) restrains
 C100, C159, C190, C187, C195
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C143, C194, C193, C192, C174
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Others
 Fixed Sof: H10a(0.5) H10b(0.5) H10c(0.5) H10d(0.5) H14e(0.5) H14f(0.5)
 H14g(0.5) H14h(0.5) C159(0.5) H15i(0.5) H15j(0.5) H16i(0.5) H16j(0.5)
 H16g(0.5) H16h(0.5) H17k(0.5) H17l(0.5) H17m(0.5) H17h(0.5) H17i(0.5)
 H17j(0.5) C182(0.5) H18c(0.5) H18d(0.5) C187(0.5) H18k(0.5) H18l(0.5)
 C190(0.5) H19a(0.5) H19b(0.5) C191(0.5) H19c(0.5) H19d(0.5) C192(0.5)
 H19e(0.5) H19f(0.5) C193(0.5) H19g(0.5) H19h(0.5) C194(0.5) H19i(0.5)
 H19j(0.5) C195(0.5) H19k(0.5) H19l(0.5) H19m(0.5) C196(0.5) H19n(0.5)
 H19o(0.5) C197(0.5) H19p(0.5) H19q(0.5) H17n(0.5) H17o(0.5) H17p(0.5)
 H17q(0.5) H17r(0.5) H17s(0.5) C198(0.5) H19r(0.5) H19s(0.5) H19t(0.5)
 C199(0.5) H19u(0.5) H19v(0.5) C200(0.5) H20a(0.5) H20b(0.5)
6.a Secondary CH2 refined with riding coordinates:
 C58(H58a,H58b), C78(H78a,H78b), C81(H81a,H81b), C83(H83a,H83b), C84(H84a,
 H84b), C88(H88a,H88b), C89(H89a,H89b), C92(H92a,H92b), C93(H93a,H93b),
 C96(H96a,H96b), C104(H10n,H10o), C108(H10p,H10q), C110(H11g,H11h), C113(H11i,
 H11j), C114(H11k,H11l), C115(H11m,H11n), C120(H12f,H12g), C123(H12h,H12i),
 C125(H12j,H12k), C127(H12l,H12m), C129(H12n,H12o), C131(H13e,H13f), C132(H13g,
 H13h), C133(H13i,H13j), C137(H13k,H13l), C140(H14i,H14j), C145(H14n,H14o),
 C146(H14p,H14q), C147(H14r,H14s), C149(H14t,H14u), C152(H15n,H15o), C153(H15p,
 H15q), C163(H16t,H16u), C167(H16v,H16w), C177(H17z,H), C181(H18o,H18p),
 C70(H70a,H70b), C75(H75a,H75b), C86(H86a,H86b), C87(H87a,H87b), C94(H94a,H94b),
  C98(H98a,H98b), C100(H10a,H10b), C100(H10c,H10d), C101(H10e,H10f), C102(H10g,
 H10h), C106(H10i,H10j), C111(H11a,H11b), C117(H11c,H11d), C119(H11e,H11f),
 C128(H12d,H12e), C136(H13a,H13b), C138(H13c,H13d), C141(H14a,H14b), C142(H14c,
 H14d), C143(H14e,H14f), C143(H14g,H14h), C151(H15a,H15b), C155(H15c,H15d),
 C157(H15e,H15f), C158(H15g,H15h), C159(H15i,H15j), C164(H16i,H16j), C164(H16g,
 H16h), C166(H16n,H16o), C168(H16p,H16q), C169(H16r,H16s), C172(H17d,H17e),
 C173(H17f,H17g), C180(H18a,H18b), C182(H18c,H18d), C187(H18k,H18l), C190(H19a,
 H19b), C191(H19c,H19d), C192(H19e,H19f), C193(H19g,H19h), C194(H19i,H19j),
 C196(H19n,H19o), C197(H19p,H19q), C199(H19u,H19v), C200(H20a,H20b)
6.b Me refined with riding coordinates:
 C175(H17k,H17l,H17m), C175(H17h,H17i,H17j), C195(H19k,H19l,H19m), C174(H17n,
 H17o,H17p), C174(H17q,H17r,H17s), C198(H19r,H19s,H19t)
6.c Aromatic/amide H refined with riding coordinates:
 C39(H39), C56(H56), C65(H65), C79(H79), C103(H103), C105(H105), C112(H112),
 C116(H116), C118(H118), C130(H130), C85(H85), C90(H90), C97(H97), C99(H99),
 C109(H109), C121(H121), C122(H122), C124(H124), C134(H134), C135(H135)
6.d Idealised Me refined as rotating group:
 C139(H13m,H13n,H13o), C144(H14k,H14l,H14m), C150(H15k,H15l,H15m), C154(H15r,
 H15s,H15t), C156(H15u,H15v,H15w), C170(H17t,H17u,H17v), C176(H17w,H17x,H17y),
 C178(H17,Ha,Hb), C179(H1,Hc,Hd), C184(H18q,H18r,H18s), C185(H18t,H18u,H18v),
 C188(H18w,H18x,H18y), C107(H10k,H10l,H10m), C126(H12a,H12b,H12c), C161(H16a,
 H16b,H16c), C162(H16d,H16e,H16f), C165(H16k,H16l,H16m), C171(H17a,H17b,H17c),
 C183(H18e,H18f,H18g), C186(H18h,H18i,H18j), C160(H16x,H16y,He)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Pt1 Pt 0.40561(2) 0.31050(2) -0.08055(2) 0.02753(6) Uani 1 1 d . . . . .
Cl2 Cl 0.48455(8) 0.28732(6) -0.16841(5) 0.0374(3) Uani 1 1 d . . . . .
Cl3 Cl 0.43848(8) 0.40972(6) -0.10071(5) 0.0394(3) Uani 1 1 d . . . . .
S1 S 0.40803(8) 0.02867(6) 0.13348(5) 0.0357(3) Uani 1 1 d . . . . .
S3 S -0.01665(8) 0.30192(6) 0.13168(6) 0.0386(3) Uani 1 1 d . . . . .
S4 S 0.07249(8) 0.10934(6) 0.08488(5) 0.0361(3) Uani 1 1 d . . . . .
S6 S 0.26519(9) 0.17519(6) 0.22691(5) 0.0399(3) Uani 1 1 d . . . . .
P3 P 0.37665(7) 0.21385(5) -0.06820(5) 0.0274(2) Uani 1 1 d . . . . .
P4 P 0.33574(8) 0.33900(6) 0.00475(5) 0.0287(3) Uani 1 1 d . . . . .
O1 O 0.5625(2) 0.15854(17) -0.03038(16) 0.0401(9) Uani 1 1 d . . . . .
O3 O 0.1906(2) 0.25321(16) -0.08934(15) 0.0343(8) Uani 1 1 d . . . . .
O4 O 0.1641(2) 0.40865(17) -0.04009(15) 0.0388(8) Uani 1 1 d . . . . .
O7 O 0.0624(2) 0.21134(17) -0.02689(16) 0.0380(8) Uani 1 1 d . . . . .
O10 O 0.4559(2) 0.20470(19) 0.15995(16) 0.0452(10) Uani 1 1 d . . . . .
O11 O 0.4825(2) 0.27738(17) 0.06933(15) 0.0383(8) Uani 1 1 d . . . . .
O13 O 0.2456(3) -0.02279(17) 0.21248(16) 0.0425(9) Uani 1 1 d . . . . .
O14 O 0.0295(2) 0.3979(2) 0.01274(19) 0.0504(10) Uani 1 1 d . . . . .
O15 O 0.5689(2) 0.08421(17) 0.05242(15) 0.0374(8) Uani 1 1 d . . . . .
O16 O 0.1022(2) 0.00890(18) 0.19664(16) 0.0421(9) Uani 1 1 d . . . . .
O17 O -0.0468(2) 0.21837(18) 0.25155(17) 0.0437(9) Uani 1 1 d . . . . .
O22 O 0.0692(3) 0.15589(18) 0.28839(16) 0.0444(9) Uani 1 1 d . . . . .
O25 O 0.3585(3) 0.1035(3) 0.0631(2) 0.0715(14) Uani 1 1 d . . . . .
C1 C 0.2719(3) 0.2738(2) 0.0895(2) 0.0322(11) Uani 1 1 d . . . . .
C3 C 0.2786(3) 0.1605(2) 0.0090(2) 0.0334(11) Uani 1 1 d . . . . .
C5 C 0.1373(3) 0.1505(2) 0.0319(2) 0.0316(10) Uani 1 1 d . . . . .
C7 C 0.2737(3) 0.1992(2) -0.03584(19) 0.0295(10) Uani 1 1 d . . . . .
C8 C 0.3534(3) 0.1436(2) 0.0195(2) 0.0333(11) Uani 1 1 d . . . . .
C9 C 0.0827(3) 0.3617(2) 0.0338(2) 0.0356(11) Uani 1 1 d . . . . .
C11 C 0.2084(3) 0.3011(2) 0.0667(2) 0.0311(10) Uani 1 1 d . . . . .
C13 C 0.3464(3) 0.2888(2) 0.0661(2) 0.0327(11) Uani 1 1 d . . . . .
C18 C 0.1619(3) 0.3688(2) 0.0032(2) 0.0324(11) Uani 1 1 d . . . . .
C20 C 0.4073(3) 0.2655(2) 0.0921(2) 0.0339(11) Uani 1 1 d . . . . .
C21 C 0.4961(3) 0.1018(2) 0.0425(2) 0.0334(11) Uani 1 1 d . . . . .
C23 C 0.4299(3) 0.0810(2) 0.0756(2) 0.0325(11) Uani 1 1 d . . . . .
C24 C 0.2263(3) 0.3393(2) 0.0201(2) 0.0326(11) Uani 1 1 d . . . . .
C25 C 0.2566(3) 0.2389(2) 0.1373(2) 0.0360(11) Uani 1 1 d . . . . .
C26 C 0.3048(3) 0.0389(2) 0.1365(2) 0.0352(11) Uani 1 1 d . . . . .
C27 C 0.1188(3) 0.2566(2) 0.1426(2) 0.0354(11) Uani 1 1 d . . . . .
C28 C 0.1330(3) 0.2930(2) 0.0940(2) 0.0348(11) Uani 1 1 d . . . . .
C29 C 0.4189(3) 0.1656(2) -0.0148(2) 0.0315(11) Uani 1 1 d . . . . .
C30 C 0.2128(3) 0.1368(2) 0.0415(2) 0.0356(11) Uani 1 1 d . . . . .
C31 C 0.3573(3) 0.4125(2) 0.0284(2) 0.0340(11) Uani 1 1 d . . . . .
C35 C 0.3141(3) 0.2150(2) 0.1654(2) 0.0361(11) Uani 1 1 d . . . . .
C36 C 0.0424(3) 0.2541(2) 0.1704(2) 0.0360(11) Uani 1 1 d . . . . .
C39 C 0.3608(3) 0.1906(2) -0.1786(2) 0.0339(11) Uani 1 1 d . . . . .
H39 H 0.342459 0.231593 -0.178999 0.041 Uiso 1 1 calc R U . . .
C40 C 0.4907(3) 0.1449(2) -0.0027(2) 0.0314(10) Uani 1 1 d . . . . .
C43 C 0.1605(3) 0.0335(2) 0.1593(2) 0.0345(11) Uani 1 1 d . . . . .
C44 C 0.0278(3) 0.2198(2) 0.2193(2) 0.0364(12) Uani 1 1 d . . . . .
C45 C 0.3907(3) 0.2273(2) 0.1414(2) 0.0355(11) Uani 1 1 d . . . . .
C46 C 0.2922(3) 0.0801(2) 0.0960(2) 0.0359(11) Uani 1 1 d . . . . .
C48 C 0.2379(3) 0.0156(2) 0.1688(2) 0.0348(11) Uani 1 1 d . . . . .
C49 C 0.0675(3) 0.3231(2) 0.0801(2) 0.0336(11) Uani 1 1 d . . . . .
C52 C 0.2192(3) 0.0968(2) 0.0855(2) 0.0360(11) Uani 1 1 d . . . . .
C53 C 0.1990(3) 0.2136(2) -0.0469(2) 0.0308(10) Uani 1 1 d . . . . .
C54 C 0.1793(3) 0.2288(2) 0.1637(2) 0.0370(12) Uani 1 1 d . . . . .
C56 C 0.3002(4) 0.4599(3) 0.0394(2) 0.0407(13) Uani 1 1 d . . . . .
H56 H 0.248870 0.455192 0.033104 0.049 Uiso 1 1 calc R U . . .
C58 C 0.2325(3) 0.4086(3) -0.0837(2) 0.0385(12) Uani 1 1 d . . . . .
H58A H 0.245031 0.367759 -0.100235 0.046 Uiso 1 1 calc R U . . .
H58B H 0.277607 0.420882 -0.068043 0.046 Uiso 1 1 calc R U . . .
C59 C 0.1514(3) 0.0750(2) 0.1151(2) 0.0355(11) Uani 1 1 d . . . . .
C61 C 0.1303(3) 0.1906(2) -0.0120(2) 0.0322(11) Uani 1 1 d . . . . .
C65 C 0.4323(4) 0.4201(2) 0.0370(2) 0.0388(12) Uani 1 1 d . . . . .
H65 H 0.471228 0.388127 0.028739 0.047 Uiso 1 1 calc R U . . .
C68 C 0.0912(4) 0.1889(2) 0.2408(2) 0.0390(12) Uani 1 1 d . . . . .
C69 C 0.1691(3) 0.1955(2) 0.2132(2) 0.0366(12) Uani 1 1 d . . . . .
C73 C 0.3896(3) 0.1675(3) -0.1313(2) 0.0344(11) Uani 1 1 d . . . . .
C78 C 0.0862(4) 0.0654(3) 0.3412(3) 0.0454(14) Uani 1 1 d . . . . .
H78A H 0.048097 0.045663 0.322819 0.054 Uiso 1 1 calc R U . . .
H78B H 0.057358 0.085256 0.376280 0.054 Uiso 1 1 calc R U . . .
C79 C 0.4184(4) 0.1078(2) -0.1318(2) 0.0399(13) Uani 1 1 d . . . . .
H79 H 0.439408 0.092071 -0.100683 0.048 Uiso 1 1 calc R U . . .
C81 C 0.1263(4) 0.1118(3) 0.3017(2) 0.0409(13) Uani 1 1 d . . . . .
H81A H 0.164419 0.131707 0.319988 0.049 Uiso 1 1 calc R U . . .
H81B H 0.155006 0.092139 0.266478 0.049 Uiso 1 1 calc R U . . .
C83 C -0.0088(3) 0.1910(3) 0.0051(2) 0.0413(13) Uani 1 1 d . . . . .
H83A H -0.016920 0.205854 0.044654 0.050 Uiso 1 1 calc R U . . .
H83B H -0.006979 0.146437 0.005881 0.050 Uiso 1 1 calc R U . . .
C84 C 0.2153(4) 0.4524(3) -0.1284(2) 0.0488(15) Uani 1 1 d . . . . .
H84A H 0.206387 0.493284 -0.111731 0.059 Uiso 1 1 calc R U . . .
H84B H 0.166540 0.441912 -0.140438 0.059 Uiso 1 1 calc R U . . .
C88 C -0.0511(3) 0.3959(3) 0.0362(2) 0.0435(13) Uani 1 1 d . . . . .
H88A H -0.059863 0.400050 0.077925 0.052 Uiso 1 1 calc R U . . .
H88B H -0.070569 0.357008 0.026962 0.052 Uiso 1 1 calc R U . . .
C89 C 0.3602(4) -0.1235(3) 0.2234(3) 0.0476(14) Uani 1 1 d . . . . .
H89A H 0.376293 -0.081800 0.225610 0.057 Uiso 1 1 calc R U . . .
H89B H 0.375821 -0.136965 0.183462 0.057 Uiso 1 1 calc R U . . .
C92 C 0.1459(4) 0.0179(3) 0.3562(3) 0.0508(15) Uani 1 1 d . . . . .
H92A H 0.180289 0.002948 0.320829 0.061 Uiso 1 1 calc R U . . .
H92B H 0.178910 0.036827 0.379497 0.061 Uiso 1 1 calc R U . . .
C93 C 0.1668(4) 0.2265(3) -0.1378(2) 0.0393(12) Uani 1 1 d . . . . .
H93A H 0.116347 0.207701 -0.125844 0.047 Uiso 1 1 calc R U . . .
H93B H 0.206429 0.195115 -0.155190 0.047 Uiso 1 1 calc R U . . .
C96 C 0.6549(4) 0.2149(3) -0.0890(3) 0.0502(15) Uani 1 1 d . . . . .
H96A H 0.679396 0.175635 -0.104027 0.060 Uiso 1 1 calc R U . . .
H96B H 0.678477 0.224974 -0.056107 0.060 Uiso 1 1 calc R U . . .
C103 C 0.3593(3) 0.1537(3) -0.2247(2) 0.0428(13) Uani 1 1 d . . . . .
H103 H 0.339760 0.169259 -0.256498 0.051 Uiso 1 1 calc R U . . .
C104 C 0.4449(4) 0.1769(3) 0.2147(2) 0.0487(15) Uani 1 1 d . . . . .
H10N H 0.414082 0.140980 0.214701 0.058 Uiso 1 1 calc R U . . .
H10O H 0.415870 0.205422 0.243687 0.058 Uiso 1 1 calc R U . . .
C105 C 0.4504(4) 0.4742(3) 0.0576(2) 0.0451(14) Uani 1 1 d . . . . .
H105 H 0.501869 0.479572 0.063373 0.054 Uiso 1 1 calc R U . . .
C108 C -0.0747(4) 0.2151(3) -0.0230(3) 0.0466(14) Uani 1 1 d . . . . .
H10P H -0.125047 0.204212 0.000247 0.056 Uiso 1 1 calc R U . . .
H10Q H -0.074604 0.259499 -0.024433 0.056 Uiso 1 1 calc R U . . .
C110 C -0.0934(4) 0.4469(3) 0.0112(3) 0.0485(15) Uani 1 1 d . . . . .
H11G H -0.076768 0.485322 0.024114 0.058 Uiso 1 1 calc R U . . .
H11H H -0.150076 0.445157 0.026072 0.058 Uiso 1 1 calc R U . . .
C112 C 0.3866(4) 0.0938(3) -0.2240(3) 0.0494(15) Uani 1 1 d . . . . .
H112 H 0.384723 0.068302 -0.255157 0.059 Uiso 1 1 calc R U . . .
C113 C 0.2717(4) -0.1238(3) 0.2409(3) 0.0566(17) Uani 1 1 d . . . . .
H11I H 0.255754 -0.165632 0.239382 0.068 Uiso 1 1 calc R U . . .
H11J H 0.256045 -0.109628 0.280574 0.068 Uiso 1 1 calc R U . . .
C114 C 0.1590(4) 0.2756(3) -0.1794(3) 0.0517(16) Uani 1 1 d . . . . .
H11K H 0.152852 0.257416 -0.215637 0.062 Uiso 1 1 calc R U . . .
H11L H 0.207795 0.297320 -0.186790 0.062 Uiso 1 1 calc R U . . .
C115 C 0.0239(4) 0.0174(3) 0.1875(2) 0.0440(13) Uani 1 1 d . . . . .
H11M H 0.015083 0.059209 0.174859 0.053 Uiso 1 1 calc R U . . .
H11N H -0.012600 0.011641 0.223785 0.053 Uiso 1 1 calc R U . . .
C116 C 0.4163(4) 0.0712(3) -0.1785(3) 0.0504(15) Uani 1 1 d . . . . .
H116 H 0.435484 0.030430 -0.178771 0.060 Uiso 1 1 calc R U . . .
C118 C 0.3939(4) 0.5205(3) 0.0698(3) 0.0481(14) Uani 1 1 d . . . . .
H118 H 0.406087 0.557053 0.085196 0.058 Uiso 1 1 calc R U . . .
C120 C -0.0859(4) 0.1634(3) 0.2481(3) 0.0487(14) Uani 1 1 d . . . . .
H12F H -0.128357 0.160506 0.281552 0.058 Uiso 1 1 calc R U . . .
H12G H -0.048202 0.128509 0.248732 0.058 Uiso 1 1 calc R U . . .
C123 C 0.5693(4) 0.2076(3) -0.0681(3) 0.0463(14) Uani 1 1 d . . . . .
H12H H 0.544324 0.244622 -0.048486 0.056 Uiso 1 1 calc R U . . .
H12I H 0.543424 0.199753 -0.100362 0.056 Uiso 1 1 calc R U . . .
C125 C 0.2290(4) -0.0847(3) 0.2037(3) 0.0577(18) Uani 1 1 d . . . . .
H12J H 0.246918 -0.096106 0.163357 0.069 Uiso 1 1 calc R U . . .
H12K H 0.172063 -0.089687 0.213899 0.069 Uiso 1 1 calc R U . . .
C127 C 0.0063(4) -0.0252(3) 0.1441(3) 0.0474(14) Uani 1 1 d . . . . .
H12L H 0.014779 -0.067073 0.156648 0.057 Uiso 1 1 calc R U . . .
H12M H 0.042486 -0.019454 0.107672 0.057 Uiso 1 1 calc R U . . .
C129 C 0.6037(4) 0.0320(3) 0.0214(3) 0.0452(14) Uani 1 1 d . . . . .
H12N H 0.605415 0.038404 -0.019598 0.054 Uiso 1 1 calc R U . . .
H12O H 0.572335 -0.003038 0.033535 0.054 Uiso 1 1 calc R U . . .
C130 C 0.3202(4) 0.5141(3) 0.0598(3) 0.0493(15) Uani 1 1 d . . . . .
H130 H 0.282398 0.546866 0.066900 0.059 Uiso 1 1 calc R U . . .
C131 C 0.5235(4) 0.3098(3) 0.1061(3) 0.0487(15) Uani 1 1 d . . . . .
H13E H 0.528940 0.285254 0.139864 0.058 Uiso 1 1 calc R U . . .
H13F H 0.494155 0.348095 0.119003 0.058 Uiso 1 1 calc R U . . .
C132 C 0.5232(4) 0.1590(3) 0.2285(3) 0.0557(17) Uani 1 1 d . . . . .
H13G H 0.552975 0.195516 0.228226 0.067 Uiso 1 1 calc R U . . .
H13H H 0.515185 0.142609 0.267531 0.067 Uiso 1 1 calc R U . . .
C133 C -0.1195(4) 0.1608(3) 0.1949(3) 0.0565(17) Uani 1 1 d . . . . .
H13I H -0.138364 0.120177 0.191525 0.068 Uiso 1 1 calc R U . . .
H13J H -0.077489 0.166981 0.161748 0.068 Uiso 1 1 calc R U . . .
C137 C 0.6756(4) 0.2618(3) -0.1340(3) 0.0594(17) Uani 1 1 d . . . . .
H13K H 0.731392 0.255259 -0.151924 0.071 Uiso 1 1 calc R U . . .
H13L H 0.644160 0.257142 -0.163729 0.071 Uiso 1 1 calc R U . . .
C139 C 0.4028(4) -0.1640(3) 0.2605(3) 0.0571(17) Uani 1 1 d . . . . .
H13M H 0.459197 -0.164480 0.245930 0.086 Uiso 1 1 calc R U . . .
H13N H 0.385225 -0.204969 0.259958 0.086 Uiso 1 1 calc R U . . .
H13O H 0.391421 -0.148663 0.299488 0.086 Uiso 1 1 calc R U . . .
C140 C -0.0782(5) -0.0149(3) 0.1353(4) 0.0645(19) Uani 1 1 d . . . . .
H14I H -0.114092 -0.017761 0.172288 0.077 Uiso 1 1 calc R U . . .
H14J H -0.085507 0.026175 0.120385 0.077 Uiso 1 1 calc R U . . .
C144 C 0.6615(5) 0.3240(4) -0.1108(4) 0.075(2) Uani 1 1 d . . . . .
H14K H 0.679811 0.352776 -0.140745 0.112 Uiso 1 1 calc R U . . .
H14L H 0.689959 0.328041 -0.079686 0.112 Uiso 1 1 calc R U . . .
H14M H 0.605504 0.332097 -0.096552 0.112 Uiso 1 1 calc R U . . .
C145 C -0.0799(4) 0.4471(3) -0.0532(3) 0.0590(17) Uani 1 1 d . . . . .
H14N H -0.023359 0.449911 -0.068233 0.071 Uiso 1 1 calc R U . . .
H14O H -0.107502 0.483249 -0.065785 0.071 Uiso 1 1 calc R U . . .
C146 C 0.6853(4) 0.0204(3) 0.0325(3) 0.0553(17) Uani 1 1 d . . . . .
H14P H 0.705266 -0.020566 0.019154 0.066 Uiso 1 1 calc R U . . .
H14Q H 0.684329 0.022382 0.073767 0.066 Uiso 1 1 calc R U . . .
C147 C 0.2802(5) 0.4530(4) -0.1800(3) 0.072(2) Uani 1 1 d . . . . .
H14R H 0.288668 0.412363 -0.197201 0.086 Uiso 1 1 calc R U . . .
H14S H 0.329148 0.463157 -0.168126 0.086 Uiso 1 1 calc R U . . .
C149 C 0.5707(5) 0.1142(4) 0.1899(4) 0.069(2) Uani 1 1 d . . . . .
H14T H 0.586490 0.133063 0.152375 0.082 Uiso 1 1 calc R U . . .
H14U H 0.537795 0.080615 0.185084 0.082 Uiso 1 1 calc R U . . .
C150 C 0.1077(5) -0.0352(3) 0.3885(4) 0.079(3) Uani 1 1 d . . . . .
H15K H 0.079027 -0.056497 0.364217 0.119 Uiso 1 1 calc R U . . .
H15L H 0.071461 -0.020464 0.422536 0.119 Uiso 1 1 calc R U . . .
H15M H 0.148063 -0.062675 0.399512 0.119 Uiso 1 1 calc R U . . .
C152 C 0.0911(5) 0.3204(4) -0.1601(3) 0.069(2) Uani 1 1 d . . . . .
H15N H 0.042903 0.298432 -0.148933 0.082 Uiso 1 1 calc R U . . .
H15O H 0.099968 0.341951 -0.126259 0.082 Uiso 1 1 calc R U . . .
C153 C -0.0686(4) 0.1911(4) -0.0824(3) 0.0555(17) Uani 1 1 d . . . . .
H15P H -0.020917 0.205537 -0.106655 0.067 Uiso 1 1 calc R U . . .
H15Q H -0.063121 0.146643 -0.081534 0.067 Uiso 1 1 calc R U . . .
C154 C -0.1378(5) 0.2098(4) -0.1085(4) 0.077(2) Uani 1 1 d . . . . .
H15R H -0.128760 0.195387 -0.147711 0.116 Uiso 1 1 calc R U . . .
H15S H -0.145129 0.253772 -0.107893 0.116 Uiso 1 1 calc R U . . .
H15T H -0.184552 0.192449 -0.086764 0.116 Uiso 1 1 calc R U . . .
C156 C -0.1077(6) 0.3912(4) -0.0783(3) 0.076(2) Uani 1 1 d . . . . .
H15U H -0.106149 0.397190 -0.118933 0.114 Uiso 1 1 calc R U . . .
H15V H -0.161326 0.384443 -0.059312 0.114 Uiso 1 1 calc R U . . .
H15W H -0.073463 0.356092 -0.072700 0.114 Uiso 1 1 calc R U . . .
C163 C -0.1858(4) 0.2069(4) 0.1934(3) 0.0628(18) Uani 1 1 d . . . . .
H16T H -0.168300 0.247452 0.199067 0.075 Uiso 1 1 calc R U . . .
H16U H -0.229681 0.199045 0.224770 0.075 Uiso 1 1 calc R U . . .
C167 C 0.6034(5) 0.3219(4) 0.0717(4) 0.072(2) Uani 1 1 d . . . . .
H16V H 0.597424 0.343787 0.036576 0.086 Uiso 1 1 calc R U . . .
H16W H 0.633426 0.283332 0.060782 0.086 Uiso 1 1 calc R U . . .
C170 C 0.6431(5) 0.0887(4) 0.2093(4) 0.084(3) Uani 1 1 d . . . . .
H17T H 0.666996 0.055428 0.184198 0.125 Uiso 1 1 calc R U . . .
H17U H 0.629059 0.073826 0.248171 0.125 Uiso 1 1 calc R U . . .
H17V H 0.680329 0.120153 0.207955 0.125 Uiso 1 1 calc R U . . .
C176 C 0.2619(7) 0.4981(5) -0.2241(3) 0.101(4) Uani 1 1 d . . . . .
H17W H 0.308957 0.502970 -0.253031 0.151 Uiso 1 1 calc R U . . .
H17X H 0.244406 0.536992 -0.205810 0.151 Uiso 1 1 calc R U . . .
H17Y H 0.220576 0.483565 -0.242067 0.151 Uiso 1 1 calc R U . . .
C177 C 0.7401(5) 0.0669(5) 0.0018(5) 0.093(3) Uani 1 1 d . . . . .
H17Z H 0.737703 0.066514 -0.039078 0.112 Uiso 1 1 calc R U . . .
H H 0.720962 0.107458 0.016733 0.112 Uiso 1 1 calc R U . . .
C178 C -0.0993(6) -0.0605(4) 0.0942(5) 0.102(4) Uani 1 1 d . . . . .
H17 H -0.065440 -0.056667 0.056980 0.153 Uiso 1 1 calc R U . . .
HA H -0.153960 -0.052648 0.090576 0.153 Uiso 1 1 calc R U . . .
HB H -0.092196 -0.101260 0.108710 0.153 Uiso 1 1 calc R U . . .
C179 C 0.0793(8) 0.3654(5) -0.2046(5) 0.112(4) Uani 1 1 d . . . . .
H1 H 0.074278 0.344368 -0.239325 0.169 Uiso 1 1 calc R U . . .
HC H 0.124126 0.390688 -0.212659 0.169 Uiso 1 1 calc R U . . .
HD H 0.031618 0.390680 -0.191154 0.169 Uiso 1 1 calc R U . . .
C181 C 0.6477(6) 0.3599(6) 0.1073(5) 0.106(4) Uani 1 1 d . . . . .
H18O H 0.616407 0.397779 0.118644 0.128 Uiso 1 1 calc R U . . .
H18P H 0.652911 0.337536 0.142321 0.128 Uiso 1 1 calc R U . . .
C184 C 0.7247(8) 0.3743(8) 0.0779(6) 0.166(7) Uani 1 1 d . . . . .
H18Q H 0.746345 0.342151 0.050879 0.249 Uiso 1 1 calc R U . . .
H18R H 0.758912 0.378283 0.105421 0.249 Uiso 1 1 calc R U . . .
H18S H 0.720942 0.412335 0.057454 0.249 Uiso 1 1 calc R U . . .
C185 C 0.8225(7) 0.0561(6) 0.0080(5) 0.113(4) Uani 1 1 d . U . . .
H18T H 0.854572 0.085607 -0.014596 0.170 Uiso 1 1 calc R U . . .
H18U H 0.841299 0.015455 -0.005197 0.170 Uiso 1 1 calc R U . . .
H18V H 0.826126 0.060256 0.047997 0.170 Uiso 1 1 calc R U . . .
C188 C -0.2146(6) 0.2052(6) 0.1364(4) 0.100(3) Uani 1 1 d . . . . .
H18W H -0.172523 0.216232 0.105553 0.149 Uiso 1 1 calc R U . . .
H18X H -0.259740 0.233746 0.137818 0.149 Uiso 1 1 calc R U . . .
H18Y H -0.229638 0.164534 0.129798 0.149 Uiso 1 1 calc R U . . .
Pt2 Pt 0.37006(2) 0.13521(2) 0.53374(2) 0.02870(6) Uani 1 1 d . . . . .
Cl1 Cl 0.38884(9) 0.03115(6) 0.52373(5) 0.0396(3) Uani 1 1 d . . . . .
Cl4 Cl 0.35212(9) 0.11882(6) 0.63159(5) 0.0438(3) Uani 1 1 d . . . . .
S2 S 0.53095(9) 0.34648(6) 0.26772(6) 0.0399(3) Uani 1 1 d . . . . .
S5 S 0.01179(8) 0.35696(6) 0.52186(6) 0.0406(3) Uani 1 1 d . . . . .
S7 S 0.16346(8) 0.32611(6) 0.31578(5) 0.0377(3) Uani 1 1 d . . . . .
S8 S 0.32365(10) 0.46782(7) 0.39781(6) 0.0454(3) Uani 1 1 d . . . . .
P1 P 0.37763(8) 0.14645(6) 0.43980(5) 0.0278(2) Uani 1 1 d . . . . .
P2 P 0.33962(8) 0.23327(6) 0.55229(5) 0.0307(3) Uani 1 1 d . . . . .
O2 O 0.1592(2) 0.18145(16) 0.61985(15) 0.0378(8) Uani 1 1 d . . . . .
O5 O 0.0830(2) 0.21637(18) 0.41358(16) 0.0415(9) Uani 1 1 d . . . . .
O6 O 0.5825(2) 0.17187(18) 0.41166(15) 0.0390(9) Uani 1 1 d . . . . .
O8 O 0.2500(2) 0.42927(17) 0.22565(15) 0.0405(9) Uani 1 1 d . . . . .
O9 O 0.1639(2) 0.14257(17) 0.45814(16) 0.0388(8) Uani 1 1 d . . . . .
O12 O 0.4075(3) 0.43347(18) 0.19648(16) 0.0459(10) Uani 1 1 d . . . . .
O18 O 0.5022(3) 0.40205(19) 0.42414(19) 0.0503(10) Uani 1 1 d . . . . .
O19 O 0.0215(2) 0.24073(19) 0.61158(17) 0.0448(9) Uani 1 1 d . . . . .
O20 O 0.5059(2) 0.30527(18) 0.48944(17) 0.0435(9) Uani 1 1 d . . . . .
O21 O 0.0141(3) 0.48584(18) 0.43723(17) 0.0466(10) Uani 1 1 d . . . . .
O23 O 0.6426(2) 0.25156(19) 0.3421(2) 0.0505(10) Uani 1 1 d . . . . .
O24 O 0.1476(3) 0.53401(18) 0.39174(18) 0.0512(11) Uani 1 1 d . . . . .
C2 C 0.4488(3) 0.1992(2) 0.40020(19) 0.0281(10) Uani 1 1 d . . . . .
C4 C 0.2284(3) 0.2942(2) 0.5153(2) 0.0345(11) Uani 1 1 d . . . . .
C6 C 0.3682(3) 0.2955(2) 0.5003(2) 0.0334(11) Uani 1 1 d . . . . .
C10 C 0.2087(3) 0.1827(2) 0.4263(2) 0.0326(11) Uani 1 1 d . . . . .
C12 C 0.2986(3) 0.3186(2) 0.4872(2) 0.0359(11) Uani 1 1 d . . . . .
C14 C 0.4038(3) 0.2371(2) 0.3717(2) 0.0337(11) Uani 1 1 d . . . . .
C15 C 0.4372(3) 0.2796(2) 0.3349(2) 0.0346(11) Uani 1 1 d . . . . .
C16 C 0.2335(3) 0.2498(2) 0.5554(2) 0.0336(11) Uani 1 1 d . . . . .
C17 C 0.1619(3) 0.2297(2) 0.5847(2) 0.0335(11) Uani 1 1 d . . . . .
C19 C 0.5158(3) 0.2877(2) 0.3210(2) 0.0349(11) Uani 1 1 d . . . . .
C22 C 0.2904(3) 0.1858(2) 0.4187(2) 0.0313(10) Uani 1 1 d . . . . .
C32 C 0.5292(3) 0.2060(2) 0.3890(2) 0.0321(11) Uani 1 1 d . . . . .
C33 C 0.3900(3) 0.3180(3) 0.3062(2) 0.0372(12) Uani 1 1 d . . . . .
C34 C 0.1604(3) 0.2249(2) 0.3984(2) 0.0326(11) Uani 1 1 d . . . . .
C37 C 0.1546(3) 0.3707(2) 0.4718(2) 0.0359(11) Uani 1 1 d . . . . .
C38 C 0.1574(3) 0.3200(2) 0.5069(2) 0.0359(11) Uani 1 1 d . . . . .
C41 C 0.3217(3) 0.2308(2) 0.3815(2) 0.0330(11) Uani 1 1 d . . . . .
C42 C 0.2227(4) 0.3947(3) 0.4453(2) 0.0390(12) Uani 1 1 d . . . . .
C47 C 0.0866(3) 0.3052(2) 0.5387(2) 0.0354(11) Uani 1 1 d . . . . .
C50 C 0.3637(3) 0.2649(2) 0.6162(2) 0.0359(12) Uani 1 1 d . . . . .
C51 C 0.0887(3) 0.2583(2) 0.5776(2) 0.0347(11) Uani 1 1 d . . . . .
C55 C 0.3108(3) 0.3122(3) 0.3166(2) 0.0375(12) Uani 1 1 d . . . . .
C57 C 0.0797(4) 0.4526(2) 0.4419(2) 0.0402(13) Uani 1 1 d . . . . .
C60 C 0.2763(3) 0.2688(2) 0.3539(2) 0.0348(11) Uani 1 1 d . . . . .
C62 C 0.2610(3) 0.3482(3) 0.2903(2) 0.0382(12) Uani 1 1 d . . . . .
C63 C 0.0814(3) 0.3985(3) 0.4727(2) 0.0380(12) Uani 1 1 d . . . . .
C64 C 0.2956(3) 0.3688(2) 0.4533(2) 0.0377(12) Uani 1 1 d . . . . .
C66 C 0.2242(4) 0.4492(3) 0.4181(2) 0.0426(13) Uani 1 1 d . . . . .
C67 C 0.5639(3) 0.2505(2) 0.3488(2) 0.0352(11) Uani 1 1 d . . . . .
C70 C 0.1641(4) 0.1952(3) 0.6779(2) 0.0433(13) Uani 1 1 d . . . . .
H70A H 0.124717 0.227716 0.693031 0.052 Uiso 1 1 calc R U . . .
H70B H 0.216510 0.208766 0.679683 0.052 Uiso 1 1 calc R U . . .
C71 C 0.3996(3) 0.0821(2) 0.3919(2) 0.0328(11) Uani 1 1 d . . . . .
C72 C 0.3793(4) 0.3952(2) 0.2390(2) 0.0395(12) Uani 1 1 d . . . . .
C74 C 0.3596(4) 0.4012(2) 0.4315(2) 0.0385(12) Uani 1 1 d . . . . .
C75 C 0.0297(3) 0.2580(3) 0.3923(2) 0.0425(13) Uani 1 1 d . . . . .
H75A H 0.034544 0.252425 0.350938 0.051 Uiso 1 1 calc R U . . .
H75B H 0.041936 0.299820 0.399333 0.051 Uiso 1 1 calc R U . . .
C76 C 0.2960(4) 0.3904(2) 0.2518(2) 0.0373(12) Uani 1 1 d . . . . .
C77 C 0.4313(4) 0.3789(2) 0.4436(2) 0.0390(12) Uani 1 1 d . . . . .
C80 C 0.4273(4) 0.3582(3) 0.2683(2) 0.0401(12) Uani 1 1 d . . . . .
C82 C 0.4345(3) 0.3263(3) 0.4791(2) 0.0379(12) Uani 1 1 d . . . . .
C85 C 0.3168(4) 0.3122(3) 0.6434(2) 0.0457(14) Uani 1 1 d . . . . .
H85 H 0.270483 0.325399 0.630555 0.055 Uiso 1 1 calc R U . . .
C86 C 0.1379(4) 0.0623(3) 0.5231(3) 0.0454(14) Uani 1 1 d . . . . .
H86A H 0.113941 0.040372 0.495733 0.055 Uiso 1 1 calc R U . . .
H86B H 0.096555 0.089178 0.545699 0.055 Uiso 1 1 calc R U . . .
C87 C 0.2291(4) 0.4028(3) 0.1757(2) 0.0489(15) Uani 1 1 d . . . . .
H87A H 0.217137 0.360207 0.183070 0.059 Uiso 1 1 calc R U . . .
H87B H 0.273203 0.404223 0.143115 0.059 Uiso 1 1 calc R U . . .
C90 C 0.4656(3) 0.0439(2) 0.3929(2) 0.0350(11) Uani 1 1 d . . . . .
H90 H 0.495891 0.048914 0.421232 0.042 Uiso 1 1 calc R U . . .
C91 C 0.1952(3) 0.2676(2) 0.3610(2) 0.0337(11) Uani 1 1 d . . . . .
C94 C 0.2002(3) 0.0998(2) 0.4910(2) 0.0381(12) Uani 1 1 d . . . . .
H94A H 0.226222 0.120801 0.517760 0.046 Uiso 1 1 calc R U . . .
H94B H 0.239977 0.073890 0.465908 0.046 Uiso 1 1 calc R U . . .
C95 C 0.1514(4) 0.4785(3) 0.4158(2) 0.0440(14) Uani 1 1 d . . . . .
C97 C 0.3553(3) 0.0745(2) 0.3502(2) 0.0366(12) Uani 1 1 d . . . . .
H97 H 0.309778 0.099838 0.349586 0.044 Uiso 1 1 calc R U . . .
C98 C 0.1590(4) 0.4380(3) 0.1627(2) 0.0458(14) Uani 1 1 d . . . . .
H98A H 0.151372 0.426233 0.124575 0.055 Uiso 1 1 calc R U . . .
H98B H 0.169494 0.481233 0.161390 0.055 Uiso 1 1 calc R U . . .
C99 C 0.4872(4) -0.0016(3) 0.3526(2) 0.0422(13) Uani 1 1 d . . . . .
H99 H 0.531432 -0.028160 0.354004 0.051 Uiso 1 1 calc R U . . .
C100 C 0.5035(4) 0.4567(3) 0.3929(3) 0.0510(15) Uani 1 1 d D . . . .
H10A H 0.484183 0.490797 0.418985 0.061 Uiso 0.5 1 calc R U P A 1
H10B H 0.468704 0.454907 0.364964 0.061 Uiso 0.5 1 calc R U P A 1
H10C H 0.465197 0.486705 0.414292 0.061 Uiso 0.5 1 calc R U P B 2
H10D H 0.487686 0.449400 0.356221 0.061 Uiso 0.5 1 calc R U P B 2
C101 C 0.1489(4) 0.1387(3) 0.7125(3) 0.0556(17) Uani 1 1 d . . . . .
H10E H 0.157970 0.146106 0.751265 0.067 Uiso 1 1 calc R U . . .
H10F H 0.187135 0.106246 0.695455 0.067 Uiso 1 1 calc R U . . .
C102 C 0.6333(3) 0.1336(3) 0.4917(2) 0.0394(12) Uani 1 1 d . . . . .
H10G H 0.674478 0.162755 0.482939 0.047 Uiso 1 1 calc R U . . .
H10H H 0.653153 0.095958 0.470821 0.047 Uiso 1 1 calc R U . . .
C106 C -0.0520(4) 0.2470(3) 0.4220(3) 0.0503(15) Uani 1 1 d . . . . .
H10I H -0.055812 0.253489 0.463123 0.060 Uiso 1 1 calc R U . . .
H10J H -0.088402 0.277086 0.408646 0.060 Uiso 1 1 calc R U . . .
C107 C 0.6888(4) 0.0891(3) 0.5732(3) 0.0566(17) Uani 1 1 d . . . . .
H10K H 0.701931 0.050597 0.553145 0.085 Uiso 1 1 calc R U . . .
H10L H 0.675698 0.081761 0.614096 0.085 Uiso 1 1 calc R U . . .
H10M H 0.733645 0.114349 0.564958 0.085 Uiso 1 1 calc R U . . .
C109 C 0.4437(4) -0.0081(3) 0.3102(3) 0.0478(15) Uani 1 1 d . . . . .
H109 H 0.459141 -0.038320 0.281941 0.057 Uiso 1 1 calc R U . . .
C111 C 0.1688(4) 0.0176(3) 0.5622(3) 0.0501(15) Uani 1 1 d . . . . .
H11A H 0.194009 0.039273 0.588971 0.060 Uiso 1 1 calc R U . . .
H11B H 0.208901 -0.010239 0.539558 0.060 Uiso 1 1 calc R U . . .
C117 C 0.0843(4) 0.4293(3) 0.2048(3) 0.0509(15) Uani 1 1 d . . . . .
H11C H 0.074020 0.386054 0.206632 0.061 Uiso 1 1 calc R U . . .
H11D H 0.091333 0.441903 0.242846 0.061 Uiso 1 1 calc R U . . .
C119 C 0.5639(4) 0.1578(3) 0.4703(2) 0.0503(15) Uani 1 1 d . . . . .
H11E H 0.523521 0.127784 0.476492 0.060 Uiso 1 1 calc R U . . .
H11F H 0.542142 0.194521 0.491974 0.060 Uiso 1 1 calc R U . . .
C121 C 0.3366(5) 0.3402(3) 0.6888(3) 0.0589(18) Uani 1 1 d . . . . .
H121 H 0.303955 0.372607 0.707204 0.071 Uiso 1 1 calc R U . . .
C122 C 0.4313(4) 0.2463(3) 0.6347(3) 0.0460(14) Uani 1 1 d . . . . .
H122 H 0.464363 0.214370 0.615934 0.055 Uiso 1 1 calc R U . . .
C124 C 0.3785(4) 0.0294(3) 0.3092(2) 0.0443(14) Uani 1 1 d . . . . .
H124 H 0.348840 0.024529 0.280452 0.053 Uiso 1 1 calc R U . . .
C126 C 0.0144(5) 0.4645(4) 0.1901(3) 0.0634(18) Uani 1 1 d . . . . .
H12A H 0.004522 0.450153 0.153761 0.095 Uiso 1 1 calc R U . . .
H12B H 0.024648 0.507315 0.187074 0.095 Uiso 1 1 calc R U . . .
H12C H -0.031517 0.458833 0.219784 0.095 Uiso 1 1 calc R U . . .
C128 C 0.6200(4) 0.1205(4) 0.5539(3) 0.0586(18) Uani 1 1 d . . . . .
H12D H 0.574625 0.095148 0.563624 0.070 Uiso 1 1 calc R U . . .
H12E H 0.606643 0.158815 0.574963 0.070 Uiso 1 1 calc R U . . .
C134 C 0.4032(5) 0.3218(3) 0.7078(3) 0.0590(18) Uani 1 1 d . . . . .
H134 H 0.416895 0.341339 0.739238 0.071 Uiso 1 1 calc R U . . .
C135 C 0.4505(4) 0.2746(3) 0.6808(3) 0.0549(17) Uani 1 1 d . . . . .
H135 H 0.496600 0.261530 0.694071 0.066 Uiso 1 1 calc R U . . .
C136 C 0.7604(4) 0.3036(3) 0.3301(3) 0.0529(16) Uani 1 1 d . . . . .
H13A H 0.788800 0.264946 0.317086 0.064 Uiso 1 1 calc R U . . .
H13B H 0.758834 0.307415 0.371309 0.064 Uiso 1 1 calc R U . . .
C138 C 0.1460(5) 0.5334(3) 0.3331(3) 0.0551(17) Uani 1 1 d . . . . .
H13C H 0.101376 0.511034 0.326092 0.066 Uiso 1 1 calc R U . . .
H13D H 0.194774 0.513454 0.311771 0.066 Uiso 1 1 calc R U . . .
C141 C 0.5418(4) 0.3424(3) 0.5248(3) 0.0540(16) Uani 1 1 d . . . . .
H14A H 0.525274 0.331645 0.565206 0.065 Uiso 1 1 calc R U . . .
H14B H 0.526607 0.385384 0.519954 0.065 Uiso 1 1 calc R U . . .
C142 C 0.1378(5) 0.5979(3) 0.3138(3) 0.0610(18) Uani 1 1 d . U . . .
H14C H 0.088709 0.617046 0.335454 0.073 Uiso 1 1 calc R U . . .
H14D H 0.181665 0.619927 0.322501 0.073 Uiso 1 1 calc R U . . .
C143 C 0.4594(5) 0.4755(3) 0.2076(3) 0.065(2) Uani 1 1 d D . . . .
H14E H 0.474733 0.496856 0.171264 0.078 Uiso 0.5 1 calc R U P C 1
H14F H 0.506480 0.450993 0.213124 0.078 Uiso 0.5 1 calc R U P C 1
H14G H 0.491619 0.490451 0.172399 0.078 Uiso 0.5 1 calc R U P D 2
H14H H 0.493675 0.459130 0.233191 0.078 Uiso 0.5 1 calc R U P D 2
C151 C -0.0779(5) 0.1861(4) 0.4132(4) 0.070(2) Uani 1 1 d . . . . .
H15A H -0.045735 0.155897 0.430511 0.083 Uiso 1 1 calc R U . . .
H15B H -0.069456 0.177574 0.372079 0.083 Uiso 1 1 calc R U . . .
C155 C 0.6796(5) 0.3039(3) 0.3192(3) 0.0648(19) Uani 1 1 d . . . . .
H15C H 0.649196 0.340144 0.336585 0.078 Uiso 1 1 calc R U . . .
H15D H 0.680898 0.305428 0.277826 0.078 Uiso 1 1 calc R U . . .
C157 C 0.0675(5) 0.1171(4) 0.7168(3) 0.073(2) Uani 1 1 d . . . . .
H15E H 0.058058 0.110680 0.678012 0.087 Uiso 1 1 calc R U . . .
H15F H 0.064837 0.077785 0.736351 0.087 Uiso 1 1 calc R U . . .
C158 C -0.1137(5) 0.4977(4) 0.4179(4) 0.082(3) Uani 1 1 d . U . . .
H15G H -0.158610 0.474666 0.412597 0.098 Uiso 1 1 calc R U . . .
H15H H -0.132529 0.525950 0.449860 0.098 Uiso 1 1 calc R U . . .
C159 C 0.5891(8) 0.4666(8) 0.3614(6) 0.050(4) Uani 0.5 1 d D . P E 1
H15I H 0.606963 0.433028 0.334498 0.060 Uiso 0.5 1 calc R U P E 1
H15J H 0.589172 0.504280 0.339255 0.060 Uiso 0.5 1 calc R U P E 1
C161 C -0.1644(5) 0.1801(4) 0.4394(4) 0.077(2) Uani 1 1 d . . . . .
H16A H -0.196121 0.212049 0.424728 0.115 Uiso 1 1 calc R U . . .
H16B H -0.171884 0.183613 0.480714 0.115 Uiso 1 1 calc R U . . .
H16C H -0.180554 0.140811 0.429374 0.115 Uiso 1 1 calc R U . . .
C162 C 0.8856(5) 0.3602(4) 0.3106(4) 0.084(3) Uani 1 1 d . . . . .
H16D H 0.908349 0.396393 0.292659 0.126 Uiso 1 1 calc R U . . .
H16E H 0.918002 0.324561 0.295107 0.126 Uiso 1 1 calc R U . . .
H16F H 0.883110 0.362217 0.351585 0.126 Uiso 1 1 calc R U . . .
C164 C -0.0180(4) 0.1958(3) 0.5861(4) 0.068(2) Uani 1 1 d . . . . .
H16I H 0.009113 0.155598 0.586807 0.081 Uiso 0.5 1 calc R U P F 2
H16J H -0.020574 0.206335 0.546326 0.081 Uiso 0.5 1 calc R U P F 2
H16G H -0.014572 0.157314 0.606609 0.081 Uiso 0.5 1 calc R U P G 1
H16H H 0.008689 0.189130 0.546232 0.081 Uiso 0.5 1 calc R U P G 1
C165 C 0.1038(5) -0.0187(4) 0.5956(4) 0.078(2) Uani 1 1 d . . . . .
H16K H 0.078942 -0.040491 0.569194 0.117 Uiso 1 1 calc R U . . .
H16L H 0.064773 0.008576 0.618925 0.117 Uiso 1 1 calc R U . . .
H16M H 0.125957 -0.047552 0.620119 0.117 Uiso 1 1 calc R U . . .
C166 C -0.0529(5) 0.4546(3) 0.4344(5) 0.080(3) Uani 1 1 d . . . . .
H16N H -0.073174 0.436558 0.471715 0.096 Uiso 1 1 calc R U . . .
H16O H -0.039519 0.421798 0.406054 0.096 Uiso 1 1 calc R U . . .
C168 C 0.6315(5) 0.3307(4) 0.5058(4) 0.077(2) Uani 1 1 d . . . . .
H16P H 0.645904 0.287951 0.512567 0.092 Uiso 1 1 calc R U . . .
H16Q H 0.646350 0.338452 0.464668 0.092 Uiso 1 1 calc R U . . .
C169 C 0.1370(7) 0.6035(4) 0.2516(4) 0.088(3) Uani 1 1 d . U . . .
H16R H 0.093371 0.581389 0.242472 0.105 Uiso 1 1 calc R U . . .
H16S H 0.186394 0.585176 0.229573 0.105 Uiso 1 1 calc R U . . .
C171 C 0.0029(6) 0.1593(5) 0.7478(4) 0.090(3) Uani 1 1 d . . . . .
H17A H 0.002128 0.197471 0.727230 0.136 Uiso 1 1 calc R U . . .
H17B H 0.012008 0.166790 0.786114 0.136 Uiso 1 1 calc R U . . .
H17C H -0.047380 0.141129 0.750297 0.136 Uiso 1 1 calc R U . . .
C172 C -0.0885(7) 0.5333(5) 0.3660(4) 0.103(3) Uani 1 1 d . U . . .
H17D H -0.077232 0.506062 0.332733 0.124 Uiso 1 1 calc R U . . .
H17E H -0.039760 0.552650 0.368738 0.124 Uiso 1 1 calc R U . . .
C173 C 0.8038(6) 0.3560(4) 0.2987(4) 0.080(2) Uani 1 1 d . . . . .
H17F H 0.807153 0.350876 0.257364 0.095 Uiso 1 1 calc R U . . .
H17G H 0.773315 0.394273 0.310112 0.095 Uiso 1 1 calc R U . . .
C175 C -0.2337(5) 0.2496(5) 0.6404(5) 0.092(3) Uani 1 1 d . . . . .
H17K H -0.265553 0.284701 0.631356 0.138 Uiso 0.5 1 calc R U P H 2
H17L H -0.255289 0.212819 0.629367 0.138 Uiso 0.5 1 calc R U P H 2
H17M H -0.234126 0.248816 0.681260 0.138 Uiso 0.5 1 calc R U P H 2
H17H H -0.265463 0.255149 0.678497 0.138 Uiso 0.5 1 calc R U P I 1
H17I H -0.229381 0.288479 0.621016 0.138 Uiso 0.5 1 calc R U P I 1
H17J H -0.258566 0.221887 0.618820 0.138 Uiso 0.5 1 calc R U P I 1
C180 C 0.6755(6) 0.3699(4) 0.5373(4) 0.088(3) Uani 1 1 d . . . . .
H18A H 0.664915 0.358970 0.577960 0.105 Uiso 1 1 calc R U . . .
H18B H 0.656573 0.412352 0.534118 0.105 Uiso 1 1 calc R U . . .
C182 C -0.1008(8) 0.1970(6) 0.6234(7) 0.053(3) Uani 0.5 1 d . U P J 2
H18C H -0.097024 0.198481 0.663935 0.064 Uiso 0.5 1 calc R U P J 2
H18D H -0.126668 0.159997 0.616847 0.064 Uiso 0.5 1 calc R U P J 2
C183 C 0.7621(6) 0.3643(5) 0.5153(5) 0.110(4) Uani 1 1 d . . . . .
H18E H 0.773897 0.382936 0.477783 0.165 Uiso 1 1 calc R U . . .
H18F H 0.779736 0.321630 0.512365 0.165 Uiso 1 1 calc R U . . .
H18G H 0.789045 0.384548 0.541362 0.165 Uiso 1 1 calc R U . . .
C186 C -0.1517(7) 0.5825(5) 0.3571(5) 0.104(3) Uani 1 1 d . U . . .
H18H H -0.127696 0.612944 0.330755 0.156 Uiso 1 1 calc R U . . .
H18I H -0.174778 0.601463 0.393509 0.156 Uiso 1 1 calc R U . . .
H18J H -0.192527 0.564067 0.341272 0.156 Uiso 1 1 calc R U . . .
C187 C 0.6039(11) 0.4999(10) 0.4380(8) 0.071(5) Uani 0.5 1 d . U P E 2
H18K H 0.565843 0.531259 0.457295 0.085 Uiso 0.5 1 calc R U P E 2
H18L H 0.604278 0.465045 0.463792 0.085 Uiso 0.5 1 calc R U P E 2
C189 C 0.1274(8) 0.6706(6) 0.2346(5) 0.098(3) Uani 1 1 d . U . . .
H18M H 0.175(8) 0.672(6) 0.223(5) 0.147 Uiso 1 1 d . U . . .
H18N H 0.071(8) 0.687(6) 0.259(5) 0.147 Uiso 1 1 d . U . . .
C190 C 0.6467(7) 0.4704(5) 0.4022(5) 0.043(3) Uani 0.5 1 d D . P E 1
H19A H 0.649708 0.431241 0.421798 0.052 Uiso 0.5 1 calc R U P E 1
H19B H 0.699203 0.476669 0.379581 0.052 Uiso 0.5 1 calc R U P E 1
C191 C -0.1499(9) 0.2534(7) 0.6081(7) 0.060(3) Uani 0.5 1 d . U P J 2
H19C H -0.127712 0.290523 0.618858 0.072 Uiso 0.5 1 calc R U P J 2
H19D H -0.148949 0.254401 0.566785 0.072 Uiso 0.5 1 calc R U P J 2
C192 C 0.3896(9) 0.5687(7) 0.2355(6) 0.065(4) Uani 0.5 1 d D U P K 1
H19E H 0.339930 0.549647 0.234840 0.078 Uiso 0.5 1 calc R U P K 1
H19F H 0.408581 0.585220 0.197375 0.078 Uiso 0.5 1 calc R U P K 1
C193 C 0.4498(8) 0.5209(5) 0.2494(5) 0.050(3) Uani 0.5 1 d D U P K 1
H19G H 0.500137 0.539121 0.249401 0.060 Uiso 0.5 1 calc R U P K 1
H19H H 0.431319 0.503712 0.287400 0.060 Uiso 0.5 1 calc R U P K 1
C194 C 0.3947(9) 0.5277(6) 0.2390(6) 0.054(3) Uani 0.5 1 d D U P K 2
H19I H 0.361837 0.542456 0.211908 0.064 Uiso 0.5 1 calc R U P K 2
H19J H 0.360263 0.509431 0.271459 0.064 Uiso 0.5 1 calc R U P K 2
C195 C 0.6263(12) 0.5197(7) 0.4466(7) 0.060(4) Uani 0.5 1 d D U P E 1
H19K H 0.665963 0.518737 0.470504 0.089 Uiso 0.5 1 calc R U P E 1
H19L H 0.624737 0.558837 0.427779 0.089 Uiso 0.5 1 calc R U P E 1
H19M H 0.575136 0.513312 0.470086 0.089 Uiso 0.5 1 calc R U P E 1
C196 C -0.1031(10) 0.2147(9) 0.5875(8) 0.071(4) Uani 0.5 1 d . U P J 1
H19N H -0.106417 0.253153 0.566953 0.086 Uiso 0.5 1 calc R U P J 1
H19O H -0.126759 0.183966 0.567607 0.086 Uiso 0.5 1 calc R U P J 1
C197 C -0.1475(11) 0.2219(9) 0.6453(8) 0.078(4) Uani 0.5 1 d . U P J 1
H19P H -0.121732 0.249475 0.667031 0.094 Uiso 0.5 1 calc R U P J 1
H19Q H -0.151049 0.182583 0.664825 0.094 Uiso 0.5 1 calc R U P J 1
N1 N 0.8203(6) 0.0329(4) 0.2728(4) 0.107(3) Uani 1 1 d . . . . .
C148 C 0.7657(5) 0.0399(4) 0.3055(3) 0.0626(19) Uani 1 1 d . . . . .
C160 C 0.6964(6) 0.0518(5) 0.3481(3) 0.086(3) Uani 1 1 d . . . . .
H16X H 0.651212 0.059145 0.329779 0.129 Uiso 1 1 calc R U . . .
H16Y H 0.702802 0.087260 0.370273 0.129 Uiso 1 1 calc R U . . .
HE H 0.688035 0.016947 0.373330 0.129 Uiso 1 1 calc R U . . .
C174 C 0.3735(7) 0.6234(5) 0.2818(5) 0.107(4) Uani 1 1 d D . . . .
H17N H 0.334790 0.652964 0.271571 0.161 Uiso 0.5 1 calc R U P K 1
H17O H 0.353714 0.607264 0.319571 0.161 Uiso 0.5 1 calc R U P K 1
H17P H 0.422333 0.642820 0.282124 0.161 Uiso 0.5 1 calc R U P K 1
H17Q H 0.397061 0.657822 0.295642 0.161 Uiso 0.5 1 calc R U P K 2
H17R H 0.345168 0.636730 0.252018 0.161 Uiso 0.5 1 calc R U P K 2
H17S H 0.337156 0.606149 0.313216 0.161 Uiso 0.5 1 calc R U P K 2
C198 C 0.6836(12) 0.5241(9) 0.4249(8) 0.083(5) Uani 0.5 1 d . . P E 2
H19R H 0.698639 0.536329 0.460208 0.124 Uiso 0.5 1 calc R U P E 2
H19S H 0.721337 0.492777 0.406224 0.124 Uiso 0.5 1 calc R U P E 2
H19T H 0.682968 0.558877 0.399739 0.124 Uiso 0.5 1 calc R U P E 2
C199 C 0.5790(10) 0.4802(8) 0.3827(8) 0.051(4) Uani 0.5 1 d . . P E 2
H19U H 0.579062 0.515226 0.357046 0.061 Uiso 0.5 1 calc R U P E 2
H19V H 0.617628 0.449181 0.363442 0.061 Uiso 0.5 1 calc R U P E 2
C200 C 0.4317(10) 0.5802(6) 0.2600(7) 0.063(4) Uani 0.5 1 d . . P K 2
H20A H 0.460851 0.566729 0.289857 0.075 Uiso 0.5 1 calc R U P K 2
H20B H 0.468887 0.597399 0.228479 0.075 Uiso 0.5 1 calc R U P K 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 Cl2 2.3349(12) . ?
Pt1 Cl3 2.3385(12) . ?
Pt1 P3 2.2437(12) . ?
Pt1 P4 2.2522(12) . ?
S1 C23 1.805(5) . ?
S1 C26 1.792(6) . ?
S3 C36 1.812(6) . ?
S3 C49 1.815(5) . ?
S4 C5 1.815(5) . ?
S4 C59 1.806(6) . ?
S6 C35 1.813(5) . ?
S6 C69 1.803(6) . ?
P3 C7 1.866(5) . ?
P3 C29 1.895(5) . ?
P3 C73 1.813(5) . ?
P4 C13 1.873(5) . ?
P4 C24 1.877(6) . ?
P4 C31 1.820(5) . ?
O1 C40 1.352(6) . ?
O1 C123 1.409(7) . ?
O3 C53 1.366(6) . ?
O3 C93 1.452(6) . ?
O4 C18 1.359(6) . ?
O4 C58 1.432(7) . ?
O7 C61 1.357(6) . ?
O7 C83 1.430(7) . ?
O10 C45 1.368(6) . ?
O10 C104 1.434(7) . ?
O11 C20 1.364(7) . ?
O11 C131 1.458(7) . ?
O13 C48 1.369(6) . ?
O13 C125 1.451(7) . ?
O14 C9 1.363(7) . ?
O14 C88 1.417(7) . ?
O15 C21 1.373(6) . ?
O15 C129 1.426(7) . ?
O16 C43 1.360(7) . ?
O16 C115 1.428(7) . ?
O17 C44 1.386(7) . ?
O17 C120 1.447(7) . ?
O22 C68 1.359(6) . ?
O22 C81 1.437(7) . ?
O25 C8 1.384(7) . ?
O25 C23 1.401(7) . ?
O25 C46 1.397(8) . ?
C1 C11 1.430(7) . ?
C1 C13 1.375(8) . ?
C1 C25 1.375(7) . ?
C3 C7 1.385(7) . ?
C3 C8 1.407(7) . ?
C3 C30 1.391(8) . ?
C5 C30 1.399(7) . ?
C5 C61 1.395(7) . ?
C7 C53 1.400(7) . ?
C8 C29 1.389(8) . ?
C9 C18 1.455(8) . ?
C9 C49 1.394(8) . ?
C11 C24 1.398(7) . ?
C11 C28 1.378(8) . ?
C13 C20 1.405(7) . ?
C18 C24 1.394(7) . ?
C20 C45 1.446(7) . ?
C21 C23 1.376(8) . ?
C21 C40 1.456(7) . ?
C25 C35 1.391(8) . ?
C25 C54 1.407(8) . ?
C26 C46 1.373(7) . ?
C26 C48 1.399(8) . ?
C27 C28 1.407(7) . ?
C27 C36 1.378(8) . ?
C27 C54 1.371(8) . ?
C28 C49 1.387(8) . ?
C29 C40 1.393(7) . ?
C30 C52 1.393(7) . ?
C31 C56 1.400(8) . ?
C31 C65 1.384(8) . ?
C35 C45 1.396(8) . ?
C36 C44 1.387(7) . ?
C39 H39 0.9500 . ?
C39 C73 1.408(7) . ?
C39 C103 1.390(8) . ?
C43 C48 1.446(8) . ?
C43 C59 1.428(7) . ?
C44 C68 1.445(8) . ?
C46 C52 1.376(8) . ?
C52 C59 1.372(8) . ?
C53 C61 1.444(8) . ?
C54 C69 1.384(7) . ?
C56 H56 0.9500 . ?
C56 C130 1.394(8) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C58 C84 1.506(8) . ?
C65 H65 0.9500 . ?
C65 C105 1.384(8) . ?
C68 C69 1.412(8) . ?
C73 C79 1.393(8) . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C78 C81 1.509(8) . ?
C78 C92 1.530(9) . ?
C79 H79 0.9500 . ?
C79 C116 1.399(8) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C83 C108 1.513(8) . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C84 C147 1.514(10) . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
C88 C110 1.502(8) . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C89 C113 1.524(10) . ?
C89 C139 1.525(9) . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
C92 C150 1.524(10) . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C93 C114 1.494(8) . ?
C96 H96A 0.9900 . ?
C96 H96B 0.9900 . ?
C96 C123 1.502(9) . ?
C96 C137 1.506(9) . ?
C103 H103 0.9500 . ?
C103 C112 1.391(9) . ?
C104 H10N 0.9900 . ?
C104 H10O 0.9900 . ?
C104 C132 1.499(9) . ?
C105 H105 0.9500 . ?
C105 C118 1.377(9) . ?
C108 H10P 0.9900 . ?
C108 H10Q 0.9900 . ?
C108 C153 1.510(9) . ?
C110 H11G 0.9900 . ?
C110 H11H 0.9900 . ?
C110 C145 1.519(9) . ?
C112 H112 0.9500 . ?
C112 C116 1.376(9) . ?
C113 H11I 0.9900 . ?
C113 H11J 0.9900 . ?
C113 C125 1.510(9) . ?
C114 H11K 0.9900 . ?
C114 H11L 0.9900 . ?
C114 C152 1.509(10) . ?
C115 H11M 0.9900 . ?
C115 H11N 0.9900 . ?
C115 C127 1.500(8) . ?
C116 H116 0.9500 . ?
C118 H118 0.9500 . ?
C118 C130 1.367(9) . ?
C120 H12F 0.9900 . ?
C120 H12G 0.9900 . ?
C120 C133 1.507(10) . ?
C123 H12H 0.9900 . ?
C123 H12I 0.9900 . ?
C125 H12J 0.9900 . ?
C125 H12K 0.9900 . ?
C127 H12L 0.9900 . ?
C127 H12M 0.9900 . ?
C127 C140 1.534(10) . ?
C129 H12N 0.9900 . ?
C129 H12O 0.9900 . ?
C129 C146 1.507(9) . ?
C130 H130 0.9500 . ?
C131 H13E 0.9900 . ?
C131 H13F 0.9900 . ?
C131 C167 1.519(10) . ?
C132 H13G 0.9900 . ?
C132 H13H 0.9900 . ?
C132 C149 1.474(10) . ?
C133 H13I 0.9900 . ?
C133 H13J 0.9900 . ?
C133 C163 1.508(10) . ?
C137 H13K 0.9900 . ?
C137 H13L 0.9900 . ?
C137 C144 1.487(10) . ?
C139 H13M 0.9800 . ?
C139 H13N 0.9800 . ?
C139 H13O 0.9800 . ?
C140 H14I 0.9900 . ?
C140 H14J 0.9900 . ?
C140 C178 1.529(11) . ?
C144 H14K 0.9800 . ?
C144 H14L 0.9800 . ?
C144 H14M 0.9800 . ?
C145 H14N 0.9900 . ?
C145 H14O 0.9900 . ?
C145 C156 1.532(11) . ?
C146 H14P 0.9900 . ?
C146 H14Q 0.9900 . ?
C146 C177 1.539(12) . ?
C147 H14R 0.9900 . ?
C147 H14S 0.9900 . ?
C147 C176 1.519(11) . ?
C149 H14T 0.9900 . ?
C149 H14U 0.9900 . ?
C149 C170 1.508(10) . ?
C150 H15K 0.9800 . ?
C150 H15L 0.9800 . ?
C150 H15M 0.9800 . ?
C152 H15N 0.9900 . ?
C152 H15O 0.9900 . ?
C152 C179 1.494(11) . ?
C153 H15P 0.9900 . ?
C153 H15Q 0.9900 . ?
C153 C154 1.499(9) . ?
C154 H15R 0.9800 . ?
C154 H15S 0.9800 . ?
C154 H15T 0.9800 . ?
C156 H15U 0.9800 . ?
C156 H15V 0.9800 . ?
C156 H15W 0.9800 . ?
C163 H16T 0.9900 . ?
C163 H16U 0.9900 . ?
C163 C188 1.546(11) . ?
C167 H16V 0.9900 . ?
C167 H16W 0.9900 . ?
C167 C181 1.546(12) . ?
C170 H17T 0.9800 . ?
C170 H17U 0.9800 . ?
C170 H17V 0.9800 . ?
C176 H17W 0.9800 . ?
C176 H17X 0.9800 . ?
C176 H17Y 0.9800 . ?
C177 H17Z 0.9900 . ?
C177 H 0.9900 . ?
C177 C185 1.482(14) . ?
C178 H17 0.9800 . ?
C178 HA 0.9800 . ?
C178 HB 0.9800 . ?
C179 H1 0.9800 . ?
C179 HC 0.9800 . ?
C179 HD 0.9800 . ?
C181 H18O 0.9900 . ?
C181 H18P 0.9900 . ?
C181 C184 1.448(15) . ?
C184 H18Q 0.9800 . ?
C184 H18R 0.9800 . ?
C184 H18S 0.9800 . ?
C185 H18T 0.9800 . ?
C185 H18U 0.9800 . ?
C185 H18V 0.9800 . ?
C188 H18W 0.9800 . ?
C188 H18X 0.9800 . ?
C188 H18Y 0.9800 . ?
Pt2 Cl1 2.3293(13) . ?
Pt2 Cl4 2.3404(12) . ?
Pt2 P1 2.2484(12) . ?
Pt2 P2 2.2451(13) . ?
S2 C19 1.817(5) . ?
S2 C80 1.811(6) . ?
S5 C47 1.795(5) . ?
S5 C63 1.815(6) . ?
S7 C62 1.794(6) . ?
S7 C91 1.819(5) . ?
S8 C66 1.785(7) . ?
S8 C74 1.821(6) . ?
P1 C2 1.879(5) . ?
P1 C22 1.866(5) . ?
P1 C71 1.822(5) . ?
P2 C6 1.881(6) . ?
P2 C16 1.856(6) . ?
P2 C50 1.825(5) . ?
O2 C17 1.357(6) . ?
O2 C70 1.450(6) . ?
O5 C34 1.354(7) . ?
O5 C75 1.436(7) . ?
O6 C32 1.358(6) . ?
O6 C119 1.422(7) . ?
O8 C76 1.375(6) . ?
O8 C87 1.458(7) . ?
O9 C10 1.357(6) . ?
O9 C94 1.429(6) . ?
O12 C72 1.363(6) . ?
O12 C143 1.401(8) . ?
O18 C77 1.367(7) . ?
O18 C100 1.423(7) . ?
O19 C51 1.372(7) . ?
O19 C164 1.451(8) . ?
O20 C82 1.374(7) . ?
O20 C141 1.440(7) . ?
O21 C57 1.351(7) . ?
O21 C166 1.408(9) . ?
O23 C67 1.356(7) . ?
O23 C155 1.420(8) . ?
O24 C95 1.364(7) . ?
O24 C138 1.416(7) . ?
C2 C14 1.384(7) . ?
C2 C32 1.396(7) . ?
C4 C12 1.420(8) . ?
C4 C16 1.384(7) . ?
C4 C38 1.385(8) . ?
C6 C12 1.383(7) . ?
C6 C82 1.391(8) . ?
C10 C22 1.408(7) . ?
C10 C34 1.469(7) . ?
C12 C64 1.382(8) . ?
C14 C15 1.369(7) . ?
C14 C41 1.424(8) . ?
C15 C19 1.373(8) . ?
C15 C33 1.417(7) . ?
C16 C17 1.411(8) . ?
C17 C51 1.435(7) . ?
C19 C67 1.401(7) . ?
C22 C41 1.402(7) . ?
C32 C67 1.454(7) . ?
C33 C55 1.371(8) . ?
C33 C80 1.373(8) . ?
C34 C91 1.389(8) . ?
C37 C38 1.409(7) . ?
C37 C42 1.374(8) . ?
C37 C63 1.384(8) . ?
C38 C47 1.380(8) . ?
C41 C60 1.377(7) . ?
C42 C64 1.411(8) . ?
C42 C66 1.375(8) . ?
C47 C51 1.398(8) . ?
C50 C85 1.385(8) . ?
C50 C122 1.379(8) . ?
C55 C60 1.396(8) . ?
C55 C62 1.385(8) . ?
C57 C63 1.410(8) . ?
C57 C95 1.439(9) . ?
C60 C91 1.396(8) . ?
C62 C76 1.395(8) . ?
C64 C74 1.381(8) . ?
C66 C95 1.405(9) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C70 C101 1.511(8) . ?
C71 C90 1.396(7) . ?
C71 C97 1.395(7) . ?
C72 C76 1.439(9) . ?
C72 C80 1.418(8) . ?
C74 C77 1.402(8) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C75 C106 1.502(9) . ?
C77 C82 1.447(8) . ?
C85 H85 0.9500 . ?
C85 C121 1.371(8) . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
C86 C94 1.499(8) . ?
C86 C111 1.511(8) . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C87 C98 1.497(8) . ?
C90 H90 0.9500 . ?
C90 C99 1.392(7) . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
C97 H97 0.9500 . ?
C97 C124 1.401(8) . ?
C98 H98A 0.9900 . ?
C98 H98B 0.9900 . ?
C98 C117 1.512(9) . ?
C99 H99 0.9500 . ?
C99 C109 1.396(8) . ?
C100 H10A 0.9900 . ?
C100 H10B 0.9900 . ?
C100 H10C 0.9900 . ?
C100 H10D 0.9900 . ?
C100 C159 1.569(15) . ?
C100 C199 1.425(19) . ?
C101 H10E 0.9900 . ?
C101 H10F 0.9900 . ?
C101 C157 1.513(11) . ?
C102 H10G 0.9900 . ?
C102 H10H 0.9900 . ?
C102 C119 1.475(8) . ?
C102 C128 1.496(8) . ?
C106 H10I 0.9900 . ?
C106 H10J 0.9900 . ?
C106 C151 1.482(10) . ?
C107 H10K 0.9800 . ?
C107 H10L 0.9800 . ?
C107 H10M 0.9800 . ?
C107 C128 1.503(9) . ?
C109 H109 0.9500 . ?
C109 C124 1.376(9) . ?
C111 H11A 0.9900 . ?
C111 H11B 0.9900 . ?
C111 C165 1.529(10) . ?
C117 H11C 0.9900 . ?
C117 H11D 0.9900 . ?
C117 C126 1.510(10) . ?
C119 H11E 0.9900 . ?
C119 H11F 0.9900 . ?
C121 H121 0.9500 . ?
C121 C134 1.369(10) . ?
C122 H122 0.9500 . ?
C122 C135 1.385(8) . ?
C124 H124 0.9500 . ?
C126 H12A 0.9800 . ?
C126 H12B 0.9800 . ?
C126 H12C 0.9800 . ?
C128 H12D 0.9900 . ?
C128 H12E 0.9900 . ?
C134 H134 0.9500 . ?
C134 C135 1.383(10) . ?
C135 H135 0.9500 . ?
C136 H13A 0.9900 . ?
C136 H13B 0.9900 . ?
C136 C155 1.484(10) . ?
C136 C173 1.543(10) . ?
C138 H13C 0.9900 . ?
C138 H13D 0.9900 . ?
C138 C142 1.511(9) . ?
C141 H14A 0.9900 . ?
C141 H14B 0.9900 . ?
C141 C168 1.554(11) . ?
C142 H14C 0.9900 . ?
C142 H14D 0.9900 . ?
C142 C169 1.500(10) . ?
C143 H14E 0.9900 . ?
C143 H14F 0.9900 . ?
C143 H14G 0.9900 . ?
C143 H14H 0.9900 . ?
C143 C193 1.412(12) . ?
C143 C194 1.654(13) . ?
C151 H15A 0.9900 . ?
C151 H15B 0.9900 . ?
C151 C161 1.536(11) . ?
C155 H15C 0.9900 . ?
C155 H15D 0.9900 . ?
C157 H15E 0.9900 . ?
C157 H15F 0.9900 . ?
C157 C171 1.510(12) . ?
C158 H15G 0.9900 . ?
C158 H15H 0.9900 . ?
C158 C166 1.497(10) . ?
C158 C172 1.482(14) . ?
C159 H15I 0.9900 . ?
C159 H15J 0.9900 . ?
C159 C190 1.539(10) . ?
C161 H16A 0.9800 . ?
C161 H16B 0.9800 . ?
C161 H16C 0.9800 . ?
C162 H16D 0.9800 . ?
C162 H16E 0.9800 . ?
C162 H16F 0.9800 . ?
C162 C173 1.516(12) . ?
C164 H16I 0.9900 . ?
C164 H16J 0.9900 . ?
C164 H16G 0.9900 . ?
C164 H16H 0.9900 . ?
C164 C182 1.549(17) . ?
C164 C196 1.515(19) . ?
C165 H16K 0.9800 . ?
C165 H16L 0.9800 . ?
C165 H16M 0.9800 . ?
C166 H16N 0.9900 . ?
C166 H16O 0.9900 . ?
C168 H16P 0.9900 . ?
C168 H16Q 0.9900 . ?
C168 C180 1.496(11) . ?
C169 H16R 0.9900 . ?
C169 H16S 0.9900 . ?
C169 C189 1.555(15) . ?
C171 H17A 0.9800 . ?
C171 H17B 0.9800 . ?
C171 H17C 0.9800 . ?
C172 H17D 0.9900 . ?
C172 H17E 0.9900 . ?
C172 C186 1.552(13) . ?
C173 H17F 0.9900 . ?
C173 H17G 0.9900 . ?
C175 H17K 0.9800 . ?
C175 H17L 0.9800 . ?
C175 H17M 0.9800 . ?
C175 H17H 0.9800 . ?
C175 H17I 0.9800 . ?
C175 H17J 0.9800 . ?
C175 C191 1.528(18) . ?
C175 C197 1.62(2) . ?
C180 H18A 0.9900 . ?
C180 H18B 0.9900 . ?
C180 C183 1.502(14) . ?
C182 H18C 0.9900 . ?
C182 H18D 0.9900 . ?
C182 C191 1.56(2) . ?
C183 H18E 0.9800 . ?
C183 H18F 0.9800 . ?
C183 H18G 0.9800 . ?
C186 H18H 0.9800 . ?
C186 H18I 0.9800 . ?
C186 H18J 0.9800 . ?
C187 H18K 0.9900 . ?
C187 H18L 0.9900 . ?
C187 C198 1.50(2) . ?
C187 C199 1.55(2) . ?
C189 H18M 0.84(13) . ?
C189 H18N 1.09(13) . ?
C190 H19A 0.9900 . ?
C190 H19B 0.9900 . ?
C190 C195 1.516(14) . ?
C191 H19C 0.9900 . ?
C191 H19D 0.9900 . ?
C192 H19E 0.9900 . ?
C192 H19F 0.9900 . ?
C192 C193 1.531(12) . ?
C192 C174 1.633(14) . ?
C193 H19G 0.9900 . ?
C193 H19H 0.9900 . ?
C194 H19I 0.9900 . ?
C194 H19J 0.9900 . ?
C194 C200 1.50(2) . ?
C195 H19K 0.9800 . ?
C195 H19L 0.9800 . ?
C195 H19M 0.9800 . ?
C196 H19N 0.9900 . ?
C196 H19O 0.9900 . ?
C196 C197 1.46(2) . ?
C197 H19P 0.9900 . ?
C197 H19Q 0.9900 . ?
N1 C148 1.119(11) . ?
C148 C160 1.442(11) . ?
C160 H16X 0.9800 . ?
C160 H16Y 0.9800 . ?
C160 HE 0.9800 . ?
C174 H17N 0.9800 . ?
C174 H17O 0.9800 . ?
C174 H17P 0.9800 . ?
C174 H17Q 0.9800 . ?
C174 H17R 0.9800 . ?
C174 H17S 0.9800 . ?
C174 C200 1.388(18) . ?
C198 H19R 0.9800 . ?
C198 H19S 0.9800 . ?
C198 H19T 0.9800 . ?
C199 H19U 0.9900 . ?
C199 H19V 0.9900 . ?
C200 H20A 0.9900 . ?
C200 H20B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl2 Pt1 Cl3 85.39(5) . . ?
P3 Pt1 Cl2 90.57(5) . . ?
P3 Pt1 Cl3 175.70(4) . . ?
P3 Pt1 P4 93.50(4) . . ?
P4 Pt1 Cl2 175.36(5) . . ?
P4 Pt1 Cl3 90.60(5) . . ?
C26 S1 C23 92.9(3) . . ?
C36 S3 C49 93.0(3) . . ?
C59 S4 C5 93.6(3) . . ?
C69 S6 C35 93.5(3) . . ?
C7 P3 Pt1 116.80(16) . . ?
C7 P3 C29 93.6(2) . . ?
C29 P3 Pt1 120.35(16) . . ?
C73 P3 Pt1 116.96(18) . . ?
C73 P3 C7 100.1(2) . . ?
C73 P3 C29 104.9(2) . . ?
C13 P4 Pt1 116.62(17) . . ?
C13 P4 C24 93.6(2) . . ?
C24 P4 Pt1 121.25(15) . . ?
C31 P4 Pt1 114.32(17) . . ?
C31 P4 C13 103.3(2) . . ?
C31 P4 C24 104.6(2) . . ?
C40 O1 C123 119.1(4) . . ?
C53 O3 C93 114.4(4) . . ?
C18 O4 C58 119.0(4) . . ?
C61 O7 C83 117.8(4) . . ?
C45 O10 C104 117.4(5) . . ?
C20 O11 C131 115.6(4) . . ?
C48 O13 C125 115.2(4) . . ?
C9 O14 C88 120.0(5) . . ?
C21 O15 C129 114.1(4) . . ?
C43 O16 C115 118.8(4) . . ?
C44 O17 C120 115.7(4) . . ?
C68 O22 C81 116.3(4) . . ?
C8 O25 C23 122.9(5) . . ?
C8 O25 C46 121.8(5) . . ?
C46 O25 C23 115.2(5) . . ?
C13 C1 C11 118.2(5) . . ?
C25 C1 C11 119.5(5) . . ?
C25 C1 C13 121.8(5) . . ?
C7 C3 C8 117.8(5) . . ?
C7 C3 C30 121.9(5) . . ?
C30 C3 C8 120.2(5) . . ?
C30 C5 S4 106.1(4) . . ?
C61 C5 S4 137.3(4) . . ?
C61 C5 C30 116.5(5) . . ?
C3 C7 P3 105.4(4) . . ?
C3 C7 C53 116.9(5) . . ?
C53 C7 P3 137.6(4) . . ?
O25 C8 C3 117.8(5) . . ?
O25 C8 C29 122.4(5) . . ?
C29 C8 C3 119.7(5) . . ?
O14 C9 C18 111.9(5) . . ?
O14 C9 C49 126.7(5) . . ?
C49 C9 C18 121.4(5) . . ?
C24 C11 C1 117.8(5) . . ?
C28 C11 C1 119.2(5) . . ?
C28 C11 C24 122.7(5) . . ?
C1 C13 P4 105.4(4) . . ?
C1 C13 C20 117.3(5) . . ?
C20 C13 P4 137.3(4) . . ?
O4 C18 C9 112.1(4) . . ?
O4 C18 C24 126.2(5) . . ?
C24 C18 C9 121.7(5) . . ?
O11 C20 C13 119.5(5) . . ?
O11 C20 C45 120.1(5) . . ?
C13 C20 C45 120.4(5) . . ?
O15 C21 C23 121.0(5) . . ?
O15 C21 C40 118.2(5) . . ?
C23 C21 C40 120.8(5) . . ?
O25 C23 S1 107.3(4) . . ?
C21 C23 S1 136.4(4) . . ?
C21 C23 O25 116.3(5) . . ?
C11 C24 P4 104.7(4) . . ?
C18 C24 P4 139.9(4) . . ?
C18 C24 C11 115.1(5) . . ?
C1 C25 C35 123.6(5) . . ?
C1 C25 C54 121.0(5) . . ?
C35 C25 C54 115.2(5) . . ?
C46 C26 S1 108.1(4) . . ?
C46 C26 C48 115.8(5) . . ?
C48 C26 S1 136.1(4) . . ?
C36 C27 C28 117.1(5) . . ?
C54 C27 C28 120.9(5) . . ?
C54 C27 C36 121.8(5) . . ?
C11 C28 C27 120.2(5) . . ?
C11 C28 C49 124.2(5) . . ?
C49 C28 C27 115.3(5) . . ?
C8 C29 P3 103.4(4) . . ?
C8 C29 C40 115.9(5) . . ?
C40 C29 P3 140.5(4) . . ?
C3 C30 C5 122.8(5) . . ?
C3 C30 C52 121.1(5) . . ?
C52 C30 C5 116.2(5) . . ?
C56 C31 P4 122.0(4) . . ?
C65 C31 P4 117.8(4) . . ?
C65 C31 C56 120.2(5) . . ?
C25 C35 S6 107.2(4) . . ?
C25 C35 C45 116.0(5) . . ?
C45 C35 S6 136.7(4) . . ?
C27 C36 S3 107.0(4) . . ?
C27 C36 C44 117.7(5) . . ?
C44 C36 S3 135.3(5) . . ?
C73 C39 H39 119.9 . . ?
C103 C39 H39 119.9 . . ?
C103 C39 C73 120.2(5) . . ?
O1 C40 C21 111.1(4) . . ?
O1 C40 C29 127.3(5) . . ?
C29 C40 C21 121.6(5) . . ?
O16 C43 C48 113.7(5) . . ?
O16 C43 C59 126.6(5) . . ?
C59 C43 C48 119.7(5) . . ?
O17 C44 C36 121.0(5) . . ?
O17 C44 C68 118.1(5) . . ?
C36 C44 C68 120.8(5) . . ?
O10 C45 C20 114.0(5) . . ?
O10 C45 C35 125.3(5) . . ?
C35 C45 C20 120.8(5) . . ?
C26 C46 O25 116.5(5) . . ?
C26 C46 C52 123.3(5) . . ?
C52 C46 O25 120.2(5) . . ?
O13 C48 C26 119.0(5) . . ?
O13 C48 C43 119.1(5) . . ?
C26 C48 C43 121.8(5) . . ?
C9 C49 S3 137.6(4) . . ?
C28 C49 S3 107.5(4) . . ?
C28 C49 C9 114.8(5) . . ?
C46 C52 C30 118.9(5) . . ?
C59 C52 C30 117.3(5) . . ?
C59 C52 C46 123.8(5) . . ?
O3 C53 C7 119.2(5) . . ?
O3 C53 C61 119.4(4) . . ?
C7 C53 C61 121.3(4) . . ?
C27 C54 C25 119.1(5) . . ?
C27 C54 C69 123.4(5) . . ?
C69 C54 C25 117.2(5) . . ?
C31 C56 H56 120.6 . . ?
C130 C56 C31 118.7(6) . . ?
C130 C56 H56 120.6 . . ?
O4 C58 H58A 110.3 . . ?
O4 C58 H58B 110.3 . . ?
O4 C58 C84 107.3(5) . . ?
H58A C58 H58B 108.5 . . ?
C84 C58 H58A 110.3 . . ?
C84 C58 H58B 110.3 . . ?
C43 C59 S4 137.6(4) . . ?
C52 C59 S4 106.8(4) . . ?
C52 C59 C43 115.6(5) . . ?
O7 C61 C5 125.8(5) . . ?
O7 C61 C53 113.7(4) . . ?
C5 C61 C53 120.5(5) . . ?
C31 C65 H65 120.1 . . ?
C31 C65 C105 119.8(6) . . ?
C105 C65 H65 120.1 . . ?
O22 C68 C44 115.0(5) . . ?
O22 C68 C69 125.1(5) . . ?
C69 C68 C44 119.9(5) . . ?
C54 C69 S6 106.8(4) . . ?
C54 C69 C68 116.3(5) . . ?
C68 C69 S6 136.8(4) . . ?
C39 C73 P3 118.4(4) . . ?
C79 C73 P3 121.7(4) . . ?
C79 C73 C39 119.5(5) . . ?
H78A C78 H78B 108.1 . . ?
C81 C78 H78A 109.5 . . ?
C81 C78 H78B 109.5 . . ?
C81 C78 C92 110.6(5) . . ?
C92 C78 H78A 109.5 . . ?
C92 C78 H78B 109.5 . . ?
C73 C79 H79 120.2 . . ?
C73 C79 C116 119.5(5) . . ?
C116 C79 H79 120.2 . . ?
O22 C81 C78 109.6(5) . . ?
O22 C81 H81A 109.8 . . ?
O22 C81 H81B 109.8 . . ?
C78 C81 H81A 109.8 . . ?
C78 C81 H81B 109.8 . . ?
H81A C81 H81B 108.2 . . ?
O7 C83 H83A 110.2 . . ?
O7 C83 H83B 110.2 . . ?
O7 C83 C108 107.7(5) . . ?
H83A C83 H83B 108.5 . . ?
C108 C83 H83A 110.2 . . ?
C108 C83 H83B 110.2 . . ?
C58 C84 H84A 108.9 . . ?
C58 C84 H84B 108.9 . . ?
C58 C84 C147 113.2(6) . . ?
H84A C84 H84B 107.8 . . ?
C147 C84 H84A 108.9 . . ?
C147 C84 H84B 108.9 . . ?
O14 C88 H88A 110.2 . . ?
O14 C88 H88B 110.2 . . ?
O14 C88 C110 107.7(5) . . ?
H88A C88 H88B 108.5 . . ?
C110 C88 H88A 110.2 . . ?
C110 C88 H88B 110.2 . . ?
H89A C89 H89B 107.8 . . ?
C113 C89 H89A 109.1 . . ?
C113 C89 H89B 109.1 . . ?
C113 C89 C139 112.7(6) . . ?
C139 C89 H89A 109.1 . . ?
C139 C89 H89B 109.1 . . ?
C78 C92 H92A 109.1 . . ?
C78 C92 H92B 109.1 . . ?
H92A C92 H92B 107.8 . . ?
C150 C92 C78 112.7(6) . . ?
C150 C92 H92A 109.1 . . ?
C150 C92 H92B 109.1 . . ?
O3 C93 H93A 110.2 . . ?
O3 C93 H93B 110.2 . . ?
O3 C93 C114 107.5(5) . . ?
H93A C93 H93B 108.5 . . ?
C114 C93 H93A 110.2 . . ?
C114 C93 H93B 110.2 . . ?
H96A C96 H96B 107.4 . . ?
C123 C96 H96A 108.2 . . ?
C123 C96 H96B 108.2 . . ?
C123 C96 C137 116.2(6) . . ?
C137 C96 H96A 108.2 . . ?
C137 C96 H96B 108.2 . . ?
C39 C103 H103 120.2 . . ?
C39 C103 C112 119.7(5) . . ?
C112 C103 H103 120.2 . . ?
O10 C104 H10N 109.9 . . ?
O10 C104 H10O 109.9 . . ?
O10 C104 C132 109.0(6) . . ?
H10N C104 H10O 108.3 . . ?
C132 C104 H10N 109.9 . . ?
C132 C104 H10O 109.9 . . ?
C65 C105 H105 120.0 . . ?
C118 C105 C65 120.1(6) . . ?
C118 C105 H105 120.0 . . ?
C83 C108 H10P 109.0 . . ?
C83 C108 H10Q 109.0 . . ?
H10P C108 H10Q 107.8 . . ?
C153 C108 C83 113.0(5) . . ?
C153 C108 H10P 109.0 . . ?
C153 C108 H10Q 109.0 . . ?
C88 C110 H11G 108.6 . . ?
C88 C110 H11H 108.6 . . ?
C88 C110 C145 114.6(5) . . ?
H11G C110 H11H 107.6 . . ?
C145 C110 H11G 108.6 . . ?
C145 C110 H11H 108.6 . . ?
C103 C112 H112 119.8 . . ?
C116 C112 C103 120.4(5) . . ?
C116 C112 H112 119.8 . . ?
C89 C113 H11I 109.0 . . ?
C89 C113 H11J 109.0 . . ?
H11I C113 H11J 107.8 . . ?
C125 C113 C89 113.0(6) . . ?
C125 C113 H11I 109.0 . . ?
C125 C113 H11J 109.0 . . ?
C93 C114 H11K 108.8 . . ?
C93 C114 H11L 108.8 . . ?
C93 C114 C152 114.0(6) . . ?
H11K C114 H11L 107.7 . . ?
C152 C114 H11K 108.8 . . ?
C152 C114 H11L 108.8 . . ?
O16 C115 H11M 109.0 . . ?
O16 C115 H11N 109.0 . . ?
O16 C115 C127 112.8(5) . . ?
H11M C115 H11N 107.8 . . ?
C127 C115 H11M 109.0 . . ?
C127 C115 H11N 109.0 . . ?
C79 C116 H116 119.7 . . ?
C112 C116 C79 120.6(6) . . ?
C112 C116 H116 119.7 . . ?
C105 C118 H118 119.7 . . ?
C130 C118 C105 120.5(6) . . ?
C130 C118 H118 119.7 . . ?
O17 C120 H12F 109.2 . . ?
O17 C120 H12G 109.2 . . ?
O17 C120 C133 111.8(5) . . ?
H12F C120 H12G 107.9 . . ?
C133 C120 H12F 109.2 . . ?
C133 C120 H12G 109.2 . . ?
O1 C123 C96 107.4(5) . . ?
O1 C123 H12H 110.2 . . ?
O1 C123 H12I 110.2 . . ?
C96 C123 H12H 110.2 . . ?
C96 C123 H12I 110.2 . . ?
H12H C123 H12I 108.5 . . ?
O13 C125 C113 107.5(5) . . ?
O13 C125 H12J 110.2 . . ?
O13 C125 H12K 110.2 . . ?
C113 C125 H12J 110.2 . . ?
C113 C125 H12K 110.2 . . ?
H12J C125 H12K 108.5 . . ?
C115 C127 H12L 109.3 . . ?
C115 C127 H12M 109.3 . . ?
C115 C127 C140 111.5(5) . . ?
H12L C127 H12M 108.0 . . ?
C140 C127 H12L 109.3 . . ?
C140 C127 H12M 109.3 . . ?
O15 C129 H12N 109.9 . . ?
O15 C129 H12O 109.9 . . ?
O15 C129 C146 108.8(5) . . ?
H12N C129 H12O 108.3 . . ?
C146 C129 H12N 109.9 . . ?
C146 C129 H12O 109.9 . . ?
C56 C130 H130 119.7 . . ?
C118 C130 C56 120.6(6) . . ?
C118 C130 H130 119.7 . . ?
O11 C131 H13E 110.3 . . ?
O11 C131 H13F 110.3 . . ?
O11 C131 C167 107.1(5) . . ?
H13E C131 H13F 108.5 . . ?
C167 C131 H13E 110.3 . . ?
C167 C131 H13F 110.3 . . ?
C104 C132 H13G 108.5 . . ?
C104 C132 H13H 108.5 . . ?
H13G C132 H13H 107.5 . . ?
C149 C132 C104 115.1(5) . . ?
C149 C132 H13G 108.5 . . ?
C149 C132 H13H 108.5 . . ?
C120 C133 H13I 108.8 . . ?
C120 C133 H13J 108.8 . . ?
C120 C133 C163 113.7(6) . . ?
H13I C133 H13J 107.7 . . ?
C163 C133 H13I 108.8 . . ?
C163 C133 H13J 108.8 . . ?
C96 C137 H13K 109.2 . . ?
C96 C137 H13L 109.2 . . ?
H13K C137 H13L 107.9 . . ?
C144 C137 C96 112.2(7) . . ?
C144 C137 H13K 109.2 . . ?
C144 C137 H13L 109.2 . . ?
C89 C139 H13M 109.5 . . ?
C89 C139 H13N 109.5 . . ?
C89 C139 H13O 109.5 . . ?
H13M C139 H13N 109.5 . . ?
H13M C139 H13O 109.5 . . ?
H13N C139 H13O 109.5 . . ?
C127 C140 H14I 109.1 . . ?
C127 C140 H14J 109.1 . . ?
H14I C140 H14J 107.8 . . ?
C178 C140 C127 112.5(7) . . ?
C178 C140 H14I 109.1 . . ?
C178 C140 H14J 109.1 . . ?
C137 C144 H14K 109.5 . . ?
C137 C144 H14L 109.5 . . ?
C137 C144 H14M 109.5 . . ?
H14K C144 H14L 109.5 . . ?
H14K C144 H14M 109.5 . . ?
H14L C144 H14M 109.5 . . ?
C110 C145 H14N 108.9 . . ?
C110 C145 H14O 108.9 . . ?
C110 C145 C156 113.5(6) . . ?
H14N C145 H14O 107.7 . . ?
C156 C145 H14N 108.9 . . ?
C156 C145 H14O 108.9 . . ?
C129 C146 H14P 109.5 . . ?
C129 C146 H14Q 109.5 . . ?
C129 C146 C177 110.7(6) . . ?
H14P C146 H14Q 108.1 . . ?
C177 C146 H14P 109.5 . . ?
C177 C146 H14Q 109.5 . . ?
C84 C147 H14R 109.2 . . ?
C84 C147 H14S 109.2 . . ?
C84 C147 C176 112.2(7) . . ?
H14R C147 H14S 107.9 . . ?
C176 C147 H14R 109.2 . . ?
C176 C147 H14S 109.2 . . ?
C132 C149 H14T 108.5 . . ?
C132 C149 H14U 108.5 . . ?
C132 C149 C170 114.9(6) . . ?
H14T C149 H14U 107.5 . . ?
C170 C149 H14T 108.5 . . ?
C170 C149 H14U 108.5 . . ?
C92 C150 H15K 109.5 . . ?
C92 C150 H15L 109.5 . . ?
C92 C150 H15M 109.5 . . ?
H15K C150 H15L 109.5 . . ?
H15K C150 H15M 109.5 . . ?
H15L C150 H15M 109.5 . . ?
C114 C152 H15N 109.0 . . ?
C114 C152 H15O 109.0 . . ?
H15N C152 H15O 107.8 . . ?
C179 C152 C114 113.1(8) . . ?
C179 C152 H15N 109.0 . . ?
C179 C152 H15O 109.0 . . ?
C108 C153 H15P 108.9 . . ?
C108 C153 H15Q 108.9 . . ?
H15P C153 H15Q 107.7 . . ?
C154 C153 C108 113.3(6) . . ?
C154 C153 H15P 108.9 . . ?
C154 C153 H15Q 108.9 . . ?
C153 C154 H15R 109.5 . . ?
C153 C154 H15S 109.5 . . ?
C153 C154 H15T 109.5 . . ?
H15R C154 H15S 109.5 . . ?
H15R C154 H15T 109.5 . . ?
H15S C154 H15T 109.5 . . ?
C145 C156 H15U 109.5 . . ?
C145 C156 H15V 109.5 . . ?
C145 C156 H15W 109.5 . . ?
H15U C156 H15V 109.5 . . ?
H15U C156 H15W 109.5 . . ?
H15V C156 H15W 109.5 . . ?
C133 C163 H16T 109.3 . . ?
C133 C163 H16U 109.3 . . ?
C133 C163 C188 111.7(7) . . ?
H16T C163 H16U 107.9 . . ?
C188 C163 H16T 109.3 . . ?
C188 C163 H16U 109.3 . . ?
C131 C167 H16V 109.8 . . ?
C131 C167 H16W 109.8 . . ?
C131 C167 C181 109.5(7) . . ?
H16V C167 H16W 108.2 . . ?
C181 C167 H16V 109.8 . . ?
C181 C167 H16W 109.8 . . ?
C149 C170 H17T 109.5 . . ?
C149 C170 H17U 109.5 . . ?
C149 C170 H17V 109.5 . . ?
H17T C170 H17U 109.5 . . ?
H17T C170 H17V 109.5 . . ?
H17U C170 H17V 109.5 . . ?
C147 C176 H17W 109.5 . . ?
C147 C176 H17X 109.5 . . ?
C147 C176 H17Y 109.5 . . ?
H17W C176 H17X 109.5 . . ?
H17W C176 H17Y 109.5 . . ?
H17X C176 H17Y 109.5 . . ?
C146 C177 H17Z 108.8 . . ?
C146 C177 H 108.8 . . ?
H17Z C177 H 107.7 . . ?
C185 C177 C146 113.8(8) . . ?
C185 C177 H17Z 108.8 . . ?
C185 C177 H 108.8 . . ?
C140 C178 H17 109.5 . . ?
C140 C178 HA 109.5 . . ?
C140 C178 HB 109.5 . . ?
H17 C178 HA 109.5 . . ?
H17 C178 HB 109.5 . . ?
HA C178 HB 109.5 . . ?
C152 C179 H1 109.5 . . ?
C152 C179 HC 109.5 . . ?
C152 C179 HD 109.5 . . ?
H1 C179 HC 109.5 . . ?
H1 C179 HD 109.5 . . ?
HC C179 HD 109.5 . . ?
C167 C181 H18O 108.8 . . ?
C167 C181 H18P 108.8 . . ?
H18O C181 H18P 107.7 . . ?
C184 C181 C167 113.8(10) . . ?
C184 C181 H18O 108.8 . . ?
C184 C181 H18P 108.8 . . ?
C181 C184 H18Q 109.5 . . ?
C181 C184 H18R 109.5 . . ?
C181 C184 H18S 109.5 . . ?
H18Q C184 H18R 109.5 . . ?
H18Q C184 H18S 109.5 . . ?
H18R C184 H18S 109.5 . . ?
C177 C185 H18T 109.5 . . ?
C177 C185 H18U 109.5 . . ?
C177 C185 H18V 109.5 . . ?
H18T C185 H18U 109.5 . . ?
H18T C185 H18V 109.5 . . ?
H18U C185 H18V 109.5 . . ?
C163 C188 H18W 109.5 . . ?
C163 C188 H18X 109.5 . . ?
C163 C188 H18Y 109.5 . . ?
H18W C188 H18X 109.5 . . ?
H18W C188 H18Y 109.5 . . ?
H18X C188 H18Y 109.5 . . ?
Cl1 Pt2 Cl4 86.55(5) . . ?
P1 Pt2 Cl1 91.20(4) . . ?
P1 Pt2 Cl4 174.87(5) . . ?
P2 Pt2 Cl1 172.86(5) . . ?
P2 Pt2 Cl4 88.18(5) . . ?
P2 Pt2 P1 93.66(4) . . ?
C80 S2 C19 92.6(3) . . ?
C47 S5 C63 92.7(3) . . ?
C62 S7 C91 93.1(3) . . ?
C66 S8 C74 92.9(3) . . ?
C2 P1 Pt2 119.04(15) . . ?
C22 P1 Pt2 114.99(16) . . ?
C22 P1 C2 94.6(2) . . ?
C71 P1 Pt2 121.05(17) . . ?
C71 P1 C2 98.9(2) . . ?
C71 P1 C22 103.9(2) . . ?
C6 P2 Pt2 124.20(17) . . ?
C16 P2 Pt2 109.84(17) . . ?
C16 P2 C6 93.3(2) . . ?
C50 P2 Pt2 118.30(18) . . ?
C50 P2 C6 100.4(2) . . ?
C50 P2 C16 107.3(2) . . ?
C17 O2 C70 114.9(4) . . ?
C34 O5 C75 117.7(4) . . ?
C32 O6 C119 118.0(4) . . ?
C76 O8 C87 112.4(4) . . ?
C10 O9 C94 118.7(4) . . ?
C72 O12 C143 117.6(4) . . ?
C77 O18 C100 117.8(5) . . ?
C51 O19 C164 114.0(5) . . ?
C82 O20 C141 116.3(5) . . ?
C57 O21 C166 117.2(5) . . ?
C67 O23 C155 119.0(5) . . ?
C95 O24 C138 114.6(5) . . ?
C14 C2 P1 104.3(4) . . ?
C14 C2 C32 117.0(4) . . ?
C32 C2 P1 138.5(4) . . ?
C16 C4 C12 118.0(5) . . ?
C16 C4 C38 122.2(5) . . ?
C38 C4 C12 119.4(5) . . ?
C12 C6 P2 104.9(4) . . ?
C12 C6 C82 116.6(5) . . ?
C82 C6 P2 137.9(4) . . ?
O9 C10 C22 127.3(5) . . ?
O9 C10 C34 110.5(4) . . ?
C22 C10 C34 122.1(5) . . ?
C6 C12 C4 118.0(5) . . ?
C64 C12 C4 119.9(5) . . ?
C64 C12 C6 121.7(5) . . ?
C2 C14 C41 118.4(5) . . ?
C15 C14 C2 121.1(5) . . ?
C15 C14 C41 120.5(5) . . ?
C14 C15 C19 124.9(5) . . ?
C14 C15 C33 120.1(5) . . ?
C19 C15 C33 115.0(5) . . ?
C4 C16 P2 105.5(4) . . ?
C4 C16 C17 115.9(5) . . ?
C17 C16 P2 138.6(4) . . ?
O2 C17 C16 121.4(5) . . ?
O2 C17 C51 117.2(5) . . ?
C16 C17 C51 121.3(5) . . ?
C15 C19 S2 108.1(4) . . ?
C15 C19 C67 116.2(5) . . ?
C67 C19 S2 135.7(4) . . ?
C10 C22 P1 141.0(4) . . ?
C41 C22 P1 104.0(4) . . ?
C41 C22 C10 115.0(5) . . ?
O6 C32 C2 125.2(5) . . ?
O6 C32 C67 113.4(5) . . ?
C2 C32 C67 121.3(5) . . ?
C55 C33 C15 119.0(5) . . ?
C55 C33 C80 123.8(5) . . ?
C80 C33 C15 117.2(5) . . ?
O5 C34 C10 112.9(4) . . ?
O5 C34 C91 127.1(5) . . ?
C91 C34 C10 120.0(5) . . ?
C42 C37 C38 119.8(5) . . ?
C42 C37 C63 123.4(5) . . ?
C63 C37 C38 116.1(5) . . ?
C4 C38 C37 120.5(5) . . ?
C47 C38 C4 123.1(5) . . ?
C47 C38 C37 115.4(5) . . ?
C22 C41 C14 118.5(5) . . ?
C60 C41 C14 118.8(5) . . ?
C60 C41 C22 122.6(5) . . ?
C37 C42 C64 120.4(5) . . ?
C37 C42 C66 122.6(6) . . ?
C66 C42 C64 116.1(6) . . ?
C38 C47 S5 108.4(4) . . ?
C38 C47 C51 116.5(5) . . ?
C51 C47 S5 134.9(5) . . ?
C85 C50 P2 119.0(4) . . ?
C122 C50 P2 121.2(4) . . ?
C122 C50 C85 119.5(5) . . ?
O19 C51 C17 118.5(5) . . ?
O19 C51 C47 120.9(5) . . ?
C47 C51 C17 120.4(5) . . ?
C33 C55 C60 121.3(5) . . ?
C33 C55 C62 122.2(5) . . ?
C62 C55 C60 116.4(5) . . ?
O21 C57 C63 124.6(6) . . ?
O21 C57 C95 114.9(5) . . ?
C63 C57 C95 120.4(5) . . ?
C41 C60 C55 120.2(5) . . ?
C41 C60 C91 123.9(5) . . ?
C55 C60 C91 115.9(5) . . ?
C55 C62 S7 107.7(4) . . ?
C55 C62 C76 116.3(5) . . ?
C76 C62 S7 136.0(4) . . ?
C37 C63 S5 107.3(4) . . ?
C37 C63 C57 115.9(6) . . ?
C57 C63 S5 136.4(5) . . ?
C12 C64 C42 120.0(5) . . ?
C74 C64 C12 123.9(5) . . ?
C74 C64 C42 115.6(5) . . ?
C42 C66 S8 108.1(5) . . ?
C42 C66 C95 116.4(6) . . ?
C95 C66 S8 135.3(5) . . ?
O23 C67 C19 125.8(5) . . ?
O23 C67 C32 114.6(5) . . ?
C19 C67 C32 119.6(5) . . ?
O2 C70 H70A 110.1 . . ?
O2 C70 H70B 110.1 . . ?
O2 C70 C101 107.9(5) . . ?
H70A C70 H70B 108.4 . . ?
C101 C70 H70A 110.1 . . ?
C101 C70 H70B 110.1 . . ?
C90 C71 P1 120.2(4) . . ?
C97 C71 P1 119.9(4) . . ?
C97 C71 C90 119.6(5) . . ?
O12 C72 C76 116.7(5) . . ?
O12 C72 C80 123.8(6) . . ?
C80 C72 C76 119.4(5) . . ?
C64 C74 S8 107.1(4) . . ?
C64 C74 C77 116.1(5) . . ?
C77 C74 S8 136.6(5) . . ?
O5 C75 H75A 109.9 . . ?
O5 C75 H75B 109.9 . . ?
O5 C75 C106 108.8(5) . . ?
H75A C75 H75B 108.3 . . ?
C106 C75 H75A 109.9 . . ?
C106 C75 H75B 109.9 . . ?
O8 C76 C62 119.6(5) . . ?
O8 C76 C72 118.5(5) . . ?
C62 C76 C72 121.9(5) . . ?
O18 C77 C74 125.8(5) . . ?
O18 C77 C82 114.3(5) . . ?
C74 C77 C82 119.9(5) . . ?
C33 C80 S2 107.1(4) . . ?
C33 C80 C72 116.3(6) . . ?
C72 C80 S2 136.5(5) . . ?
O20 C82 C6 119.9(5) . . ?
O20 C82 C77 118.3(5) . . ?
C6 C82 C77 121.7(5) . . ?
C50 C85 H85 119.7 . . ?
C121 C85 C50 120.5(6) . . ?
C121 C85 H85 119.7 . . ?
H86A C86 H86B 107.8 . . ?
C94 C86 H86A 109.0 . . ?
C94 C86 H86B 109.0 . . ?
C94 C86 C111 112.7(5) . . ?
C111 C86 H86A 109.0 . . ?
C111 C86 H86B 109.0 . . ?
O8 C87 H87A 110.1 . . ?
O8 C87 H87B 110.1 . . ?
O8 C87 C98 108.2(5) . . ?
H87A C87 H87B 108.4 . . ?
C98 C87 H87A 110.1 . . ?
C98 C87 H87B 110.1 . . ?
C71 C90 H90 119.8 . . ?
C99 C90 C71 120.5(5) . . ?
C99 C90 H90 119.8 . . ?
C34 C91 S7 136.9(4) . . ?
C34 C91 C60 116.3(5) . . ?
C60 C91 S7 106.8(4) . . ?
O9 C94 C86 108.0(5) . . ?
O9 C94 H94A 110.1 . . ?
O9 C94 H94B 110.1 . . ?
C86 C94 H94A 110.1 . . ?
C86 C94 H94B 110.1 . . ?
H94A C94 H94B 108.4 . . ?
O24 C95 C57 118.7(5) . . ?
O24 C95 C66 120.2(6) . . ?
C66 C95 C57 121.0(5) . . ?
C71 C97 H97 120.3 . . ?
C71 C97 C124 119.5(5) . . ?
C124 C97 H97 120.3 . . ?
C87 C98 H98A 108.7 . . ?
C87 C98 H98B 108.7 . . ?
C87 C98 C117 114.4(5) . . ?
H98A C98 H98B 107.6 . . ?
C117 C98 H98A 108.7 . . ?
C117 C98 H98B 108.7 . . ?
C90 C99 H99 120.1 . . ?
C90 C99 C109 119.7(5) . . ?
C109 C99 H99 120.1 . . ?
O18 C100 H10A 109.8 . . ?
O18 C100 H10B 109.8 . . ?
O18 C100 H10C 109.3 . . ?
O18 C100 H10D 109.3 . . ?
O18 C100 C159 109.6(9) . . ?
O18 C100 C199 111.6(9) . . ?
H10A C100 H10B 108.2 . . ?
H10C C100 H10D 108.0 . . ?
C159 C100 H10A 109.8 . . ?
C159 C100 H10B 109.8 . . ?
C199 C100 H10C 109.3 . . ?
C199 C100 H10D 109.3 . . ?
C70 C101 H10E 108.7 . . ?
C70 C101 H10F 108.7 . . ?
C70 C101 C157 114.3(6) . . ?
H10E C101 H10F 107.6 . . ?
C157 C101 H10E 108.7 . . ?
C157 C101 H10F 108.7 . . ?
H10G C102 H10H 107.5 . . ?
C119 C102 H10G 108.4 . . ?
C119 C102 H10H 108.4 . . ?
C119 C102 C128 115.3(5) . . ?
C128 C102 H10G 108.4 . . ?
C128 C102 H10H 108.4 . . ?
C75 C106 H10I 108.6 . . ?
C75 C106 H10J 108.6 . . ?
H10I C106 H10J 107.5 . . ?
C151 C106 C75 114.9(6) . . ?
C151 C106 H10I 108.6 . . ?
C151 C106 H10J 108.6 . . ?
H10K C107 H10L 109.5 . . ?
H10K C107 H10M 109.5 . . ?
H10L C107 H10M 109.5 . . ?
C128 C107 H10K 109.5 . . ?
C128 C107 H10L 109.5 . . ?
C128 C107 H10M 109.5 . . ?
C99 C109 H109 120.0 . . ?
C124 C109 C99 120.0(5) . . ?
C124 C109 H109 120.0 . . ?
C86 C111 H11A 109.3 . . ?
C86 C111 H11B 109.3 . . ?
C86 C111 C165 111.7(6) . . ?
H11A C111 H11B 107.9 . . ?
C165 C111 H11A 109.3 . . ?
C165 C111 H11B 109.3 . . ?
C98 C117 H11C 108.9 . . ?
C98 C117 H11D 108.9 . . ?
H11C C117 H11D 107.7 . . ?
C126 C117 C98 113.2(5) . . ?
C126 C117 H11C 108.9 . . ?
C126 C117 H11D 108.9 . . ?
O6 C119 C102 111.6(5) . . ?
O6 C119 H11E 109.3 . . ?
O6 C119 H11F 109.3 . . ?
C102 C119 H11E 109.3 . . ?
C102 C119 H11F 109.3 . . ?
H11E C119 H11F 108.0 . . ?
C85 C121 H121 119.8 . . ?
C134 C121 C85 120.4(6) . . ?
C134 C121 H121 119.8 . . ?
C50 C122 H122 120.2 . . ?
C50 C122 C135 119.5(6) . . ?
C135 C122 H122 120.2 . . ?
C97 C124 H124 119.6 . . ?
C109 C124 C97 120.8(5) . . ?
C109 C124 H124 119.6 . . ?
C117 C126 H12A 109.5 . . ?
C117 C126 H12B 109.5 . . ?
C117 C126 H12C 109.5 . . ?
H12A C126 H12B 109.5 . . ?
H12A C126 H12C 109.5 . . ?
H12B C126 H12C 109.5 . . ?
C102 C128 C107 114.1(6) . . ?
C102 C128 H12D 108.7 . . ?
C102 C128 H12E 108.7 . . ?
C107 C128 H12D 108.7 . . ?
C107 C128 H12E 108.7 . . ?
H12D C128 H12E 107.6 . . ?
C121 C134 H134 120.3 . . ?
C121 C134 C135 119.5(6) . . ?
C135 C134 H134 120.3 . . ?
C122 C135 H135 119.7 . . ?
C134 C135 C122 120.5(6) . . ?
C134 C135 H135 119.7 . . ?
H13A C136 H13B 108.1 . . ?
C155 C136 H13A 109.6 . . ?
C155 C136 H13B 109.6 . . ?
C155 C136 C173 110.4(6) . . ?
C173 C136 H13A 109.6 . . ?
C173 C136 H13B 109.6 . . ?
O24 C138 H13C 110.1 . . ?
O24 C138 H13D 110.1 . . ?
O24 C138 C142 108.0(5) . . ?
H13C C138 H13D 108.4 . . ?
C142 C138 H13C 110.1 . . ?
C142 C138 H13D 110.1 . . ?
O20 C141 H14A 110.4 . . ?
O20 C141 H14B 110.4 . . ?
O20 C141 C168 106.6(6) . . ?
H14A C141 H14B 108.6 . . ?
C168 C141 H14A 110.4 . . ?
C168 C141 H14B 110.4 . . ?
C138 C142 H14C 108.9 . . ?
C138 C142 H14D 108.9 . . ?
H14C C142 H14D 107.7 . . ?
C169 C142 C138 113.2(6) . . ?
C169 C142 H14C 108.9 . . ?
C169 C142 H14D 108.9 . . ?
O12 C143 H14E 104.7 . . ?
O12 C143 H14F 104.7 . . ?
O12 C143 H14G 112.0 . . ?
O12 C143 H14H 112.0 . . ?
O12 C143 C193 130.4(8) . . ?
O12 C143 C194 98.6(7) . . ?
H14E C143 H14F 105.7 . . ?
H14G C143 H14H 109.7 . . ?
C193 C143 H14E 104.7 . . ?
C193 C143 H14F 104.7 . . ?
C194 C143 H14G 112.0 . . ?
C194 C143 H14H 112.0 . . ?
C106 C151 H15A 109.2 . . ?
C106 C151 H15B 109.2 . . ?
C106 C151 C161 112.0(7) . . ?
H15A C151 H15B 107.9 . . ?
C161 C151 H15A 109.2 . . ?
C161 C151 H15B 109.2 . . ?
O23 C155 C136 110.6(6) . . ?
O23 C155 H15C 109.5 . . ?
O23 C155 H15D 109.5 . . ?
C136 C155 H15C 109.5 . . ?
C136 C155 H15D 109.5 . . ?
H15C C155 H15D 108.1 . . ?
C101 C157 H15E 108.6 . . ?
C101 C157 H15F 108.6 . . ?
H15E C157 H15F 107.5 . . ?
C171 C157 C101 114.8(8) . . ?
C171 C157 H15E 108.6 . . ?
C171 C157 H15F 108.6 . . ?
H15G C158 H15H 107.4 . . ?
C166 C158 H15G 108.3 . . ?
C166 C158 H15H 108.3 . . ?
C172 C158 H15G 108.3 . . ?
C172 C158 H15H 108.3 . . ?
C172 C158 C166 115.9(9) . . ?
C100 C159 H15I 109.0 . . ?
C100 C159 H15J 109.0 . . ?
H15I C159 H15J 107.8 . . ?
C190 C159 C100 112.9(11) . . ?
C190 C159 H15I 109.0 . . ?
C190 C159 H15J 109.0 . . ?
C151 C161 H16A 109.5 . . ?
C151 C161 H16B 109.5 . . ?
C151 C161 H16C 109.5 . . ?
H16A C161 H16B 109.5 . . ?
H16A C161 H16C 109.5 . . ?
H16B C161 H16C 109.5 . . ?
H16D C162 H16E 109.5 . . ?
H16D C162 H16F 109.5 . . ?
H16E C162 H16F 109.5 . . ?
C173 C162 H16D 109.5 . . ?
C173 C162 H16E 109.5 . . ?
C173 C162 H16F 109.5 . . ?
O19 C164 H16I 110.9 . . ?
O19 C164 H16J 110.9 . . ?
O19 C164 H16G 109.2 . . ?
O19 C164 H16H 109.2 . . ?
O19 C164 C182 104.1(8) . . ?
O19 C164 C196 112.0(8) . . ?
H16I C164 H16J 108.9 . . ?
H16G C164 H16H 107.9 . . ?
C182 C164 H16I 110.9 . . ?
C182 C164 H16J 110.9 . . ?
C196 C164 H16G 109.2 . . ?
C196 C164 H16H 109.2 . . ?
C111 C165 H16K 109.5 . . ?
C111 C165 H16L 109.5 . . ?
C111 C165 H16M 109.5 . . ?
H16K C165 H16L 109.5 . . ?
H16K C165 H16M 109.5 . . ?
H16L C165 H16M 109.5 . . ?
O21 C166 C158 108.9(6) . . ?
O21 C166 H16N 109.9 . . ?
O21 C166 H16O 109.9 . . ?
C158 C166 H16N 109.9 . . ?
C158 C166 H16O 109.9 . . ?
H16N C166 H16O 108.3 . . ?
C141 C168 H16P 109.3 . . ?
C141 C168 H16Q 109.3 . . ?
H16P C168 H16Q 108.0 . . ?
C180 C168 C141 111.6(7) . . ?
C180 C168 H16P 109.3 . . ?
C180 C168 H16Q 109.3 . . ?
C142 C169 H16R 109.5 . . ?
C142 C169 H16S 109.5 . . ?
C142 C169 C189 110.8(8) . . ?
H16R C169 H16S 108.1 . . ?
C189 C169 H16R 109.5 . . ?
C189 C169 H16S 109.5 . . ?
C157 C171 H17A 109.5 . . ?
C157 C171 H17B 109.5 . . ?
C157 C171 H17C 109.5 . . ?
H17A C171 H17B 109.5 . . ?
H17A C171 H17C 109.5 . . ?
H17B C171 H17C 109.5 . . ?
C158 C172 H17D 109.2 . . ?
C158 C172 H17E 109.2 . . ?
C158 C172 C186 111.9(9) . . ?
H17D C172 H17E 107.9 . . ?
C186 C172 H17D 109.2 . . ?
C186 C172 H17E 109.2 . . ?
C136 C173 H17F 109.0 . . ?
C136 C173 H17G 109.0 . . ?
C162 C173 C136 113.0(7) . . ?
C162 C173 H17F 109.0 . . ?
C162 C173 H17G 109.0 . . ?
H17F C173 H17G 107.8 . . ?
H17K C175 H17L 109.5 . . ?
H17K C175 H17M 109.5 . . ?
H17L C175 H17M 109.5 . . ?
H17H C175 H17I 109.5 . . ?
H17H C175 H17J 109.5 . . ?
H17I C175 H17J 109.5 . . ?
C191 C175 H17K 109.5 . . ?
C191 C175 H17L 109.5 . . ?
C191 C175 H17M 109.5 . . ?
C197 C175 H17H 109.5 . . ?
C197 C175 H17I 109.5 . . ?
C197 C175 H17J 109.5 . . ?
C168 C180 H18A 109.1 . . ?
C168 C180 H18B 109.1 . . ?
C168 C180 C183 112.5(9) . . ?
H18A C180 H18B 107.8 . . ?
C183 C180 H18A 109.1 . . ?
C183 C180 H18B 109.1 . . ?
C164 C182 H18C 109.8 . . ?
C164 C182 H18D 109.8 . . ?
C164 C182 C191 109.4(12) . . ?
H18C C182 H18D 108.2 . . ?
C191 C182 H18C 109.8 . . ?
C191 C182 H18D 109.8 . . ?
C180 C183 H18E 109.5 . . ?
C180 C183 H18F 109.5 . . ?
C180 C183 H18G 109.5 . . ?
H18E C183 H18F 109.5 . . ?
H18E C183 H18G 109.5 . . ?
H18F C183 H18G 109.5 . . ?
C172 C186 H18H 109.5 . . ?
C172 C186 H18I 109.5 . . ?
C172 C186 H18J 109.5 . . ?
H18H C186 H18I 109.5 . . ?
H18H C186 H18J 109.5 . . ?
H18I C186 H18J 109.5 . . ?
H18K C187 H18L 108.1 . . ?
C198 C187 H18K 109.6 . . ?
C198 C187 H18L 109.6 . . ?
C198 C187 C199 110.3(15) . . ?
C199 C187 H18K 109.6 . . ?
C199 C187 H18L 109.6 . . ?
C169 C189 H18M 91(9) . . ?
C169 C189 H18N 105(7) . . ?
H18M C189 H18N 156(10) . . ?
C159 C190 H19A 108.5 . . ?
C159 C190 H19B 108.5 . . ?
H19A C190 H19B 107.5 . . ?
C195 C190 C159 115.0(11) . . ?
C195 C190 H19A 108.5 . . ?
C195 C190 H19B 108.5 . . ?
C175 C191 C182 108.3(12) . . ?
C175 C191 H19C 110.0 . . ?
C175 C191 H19D 110.0 . . ?
C182 C191 H19C 110.0 . . ?
C182 C191 H19D 110.0 . . ?
H19C C191 H19D 108.4 . . ?
H19E C192 H19F 107.9 . . ?
C193 C192 H19E 109.2 . . ?
C193 C192 H19F 109.2 . . ?
C193 C192 C174 111.8(11) . . ?
C174 C192 H19E 109.2 . . ?
C174 C192 H19F 109.2 . . ?
C143 C193 C192 107.8(9) . . ?
C143 C193 H19G 110.1 . . ?
C143 C193 H19H 110.1 . . ?
C192 C193 H19G 110.1 . . ?
C192 C193 H19H 110.1 . . ?
H19G C193 H19H 108.5 . . ?
C143 C194 H19I 109.0 . . ?
C143 C194 H19J 109.0 . . ?
H19I C194 H19J 107.8 . . ?
C200 C194 C143 113.1(12) . . ?
C200 C194 H19I 109.0 . . ?
C200 C194 H19J 109.0 . . ?
C190 C195 H19K 109.5 . . ?
C190 C195 H19L 109.5 . . ?
C190 C195 H19M 109.5 . . ?
H19K C195 H19L 109.5 . . ?
H19K C195 H19M 109.5 . . ?
H19L C195 H19M 109.5 . . ?
C164 C196 H19N 109.1 . . ?
C164 C196 H19O 109.1 . . ?
H19N C196 H19O 107.9 . . ?
C197 C196 C164 112.4(16) . . ?
C197 C196 H19N 109.1 . . ?
C197 C196 H19O 109.1 . . ?
C175 C197 H19P 110.3 . . ?
C175 C197 H19Q 110.3 . . ?
C196 C197 C175 107.0(15) . . ?
C196 C197 H19P 110.3 . . ?
C196 C197 H19Q 110.3 . . ?
H19P C197 H19Q 108.6 . . ?
N1 C148 C160 177.3(11) . . ?
C148 C160 H16X 109.5 . . ?
C148 C160 H16Y 109.5 . . ?
C148 C160 HE 109.5 . . ?
H16X C160 H16Y 109.5 . . ?
H16X C160 HE 109.5 . . ?
H16Y C160 HE 109.5 . . ?
C192 C174 H17N 109.5 . . ?
C192 C174 H17O 109.5 . . ?
C192 C174 H17P 109.5 . . ?
H17N C174 H17O 109.5 . . ?
H17N C174 H17P 109.5 . . ?
H17O C174 H17P 109.5 . . ?
H17Q C174 H17R 109.5 . . ?
H17Q C174 H17S 109.5 . . ?
H17R C174 H17S 109.5 . . ?
C200 C174 H17Q 109.5 . . ?
C200 C174 H17R 109.5 . . ?
C200 C174 H17S 109.5 . . ?
C187 C198 H19R 109.5 . . ?
C187 C198 H19S 109.5 . . ?
C187 C198 H19T 109.5 . . ?
H19R C198 H19S 109.5 . . ?
H19R C198 H19T 109.5 . . ?
H19S C198 H19T 109.5 . . ?
C100 C199 C187 112.5(14) . . ?
C100 C199 H19U 109.1 . . ?
C100 C199 H19V 109.1 . . ?
C187 C199 H19U 109.1 . . ?
C187 C199 H19V 109.1 . . ?
H19U C199 H19V 107.8 . . ?
C194 C200 H20A 109.9 . . ?
C194 C200 H20B 109.9 . . ?
C174 C200 C194 108.9(14) . . ?
C174 C200 H20A 109.9 . . ?
C174 C200 H20B 109.9 . . ?
H20A C200 H20B 108.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pt1 P3 C7 C3 -128.1(3) . . . . ?
Pt1 P3 C7 C53 56.4(6) . . . . ?
Pt1 P3 C29 C8 125.3(3) . . . . ?
Pt1 P3 C29 C40 -59.1(6) . . . . ?
Pt1 P3 C73 C39 -46.0(5) . . . . ?
Pt1 P3 C73 C79 141.7(4) . . . . ?
Pt1 P4 C13 C1 -124.0(3) . . . . ?
Pt1 P4 C13 C20 56.9(6) . . . . ?
Pt1 P4 C24 C11 122.0(3) . . . . ?
Pt1 P4 C24 C18 -65.7(6) . . . . ?
Pt1 P4 C31 C56 119.5(4) . . . . ?
Pt1 P4 C31 C65 -62.4(4) . . . . ?
S1 C26 C46 O25 0.2(6) . . . . ?
S1 C26 C46 C52 177.7(5) . . . . ?
S1 C26 C48 O13 4.4(8) . . . . ?
S1 C26 C48 C43 -178.9(4) . . . . ?
S3 C36 C44 O17 -1.9(9) . . . . ?
S3 C36 C44 C68 -176.3(4) . . . . ?
S4 C5 C30 C3 -179.8(4) . . . . ?
S4 C5 C30 C52 1.2(6) . . . . ?
S4 C5 C61 O7 0.5(9) . . . . ?
S4 C5 C61 C53 -178.8(4) . . . . ?
S6 C35 C45 O10 6.1(9) . . . . ?
S6 C35 C45 C20 -175.6(4) . . . . ?
P3 C7 C53 O3 -7.1(8) . . . . ?
P3 C7 C53 C61 176.9(4) . . . . ?
P3 C29 C40 O1 3.2(9) . . . . ?
P3 C29 C40 C21 -174.0(4) . . . . ?
P3 C73 C79 C116 170.3(5) . . . . ?
P4 C13 C20 O11 -3.2(8) . . . . ?
P4 C13 C20 C45 179.0(4) . . . . ?
P4 C31 C56 C130 177.2(5) . . . . ?
P4 C31 C65 C105 -176.9(4) . . . . ?
O3 C53 C61 O7 1.1(7) . . . . ?
O3 C53 C61 C5 -179.5(4) . . . . ?
O3 C93 C114 C152 -69.2(7) . . . . ?
O4 C18 C24 P4 7.1(9) . . . . ?
O4 C18 C24 C11 178.9(5) . . . . ?
O4 C58 C84 C147 -174.9(6) . . . . ?
O7 C83 C108 C153 63.2(7) . . . . ?
O10 C104 C132 C149 -62.4(8) . . . . ?
O11 C20 C45 O10 -1.9(7) . . . . ?
O11 C20 C45 C35 179.7(5) . . . . ?
O11 C131 C167 C181 176.3(7) . . . . ?
O14 C9 C18 O4 -1.6(6) . . . . ?
O14 C9 C18 C24 175.4(5) . . . . ?
O14 C9 C49 S3 -0.9(9) . . . . ?
O14 C9 C49 C28 -177.6(5) . . . . ?
O14 C88 C110 C145 56.2(7) . . . . ?
O15 C21 C23 S1 -3.5(8) . . . . ?
O15 C21 C23 O25 177.8(4) . . . . ?
O15 C21 C40 O1 3.3(6) . . . . ?
O15 C21 C40 C29 -179.1(4) . . . . ?
O15 C129 C146 C177 -72.9(8) . . . . ?
O16 C43 C48 O13 0.1(7) . . . . ?
O16 C43 C48 C26 -176.5(5) . . . . ?
O16 C43 C59 S4 -4.6(9) . . . . ?
O16 C43 C59 C52 175.4(5) . . . . ?
O16 C115 C127 C140 180.0(5) . . . . ?
O17 C44 C68 O22 6.5(7) . . . . ?
O17 C44 C68 C69 -171.9(5) . . . . ?
O17 C120 C133 C163 -67.0(8) . . . . ?
O22 C68 C69 S6 -7.4(9) . . . . ?
O22 C68 C69 C54 177.2(5) . . . . ?
O25 C8 C29 P3 176.9(4) . . . . ?
O25 C8 C29 C40 -0.1(7) . . . . ?
O25 C46 C52 C30 0.6(8) . . . . ?
O25 C46 C52 C59 178.7(5) . . . . ?
C1 C11 C24 P4 0.3(5) . . . . ?
C1 C11 C24 C18 -174.3(4) . . . . ?
C1 C11 C28 C27 -2.1(7) . . . . ?
C1 C11 C28 C49 171.6(5) . . . . ?
C1 C13 C20 O11 177.7(4) . . . . ?
C1 C13 C20 C45 -0.1(7) . . . . ?
C1 C25 C35 S6 177.9(4) . . . . ?
C1 C25 C35 C45 -1.1(8) . . . . ?
C1 C25 C54 C27 -3.0(8) . . . . ?
C1 C25 C54 C69 -177.1(5) . . . . ?
C3 C7 C53 O3 177.7(4) . . . . ?
C3 C7 C53 C61 1.8(7) . . . . ?
C3 C8 C29 P3 -0.8(6) . . . . ?
C3 C8 C29 C40 -177.7(5) . . . . ?
C3 C30 C52 C46 -1.0(8) . . . . ?
C3 C30 C52 C59 -179.2(5) . . . . ?
C5 S4 C59 C43 -178.7(6) . . . . ?
C5 S4 C59 C52 1.4(4) . . . . ?
C5 C30 C52 C46 178.0(5) . . . . ?
C5 C30 C52 C59 -0.2(8) . . . . ?
C7 P3 C29 C8 1.2(4) . . . . ?
C7 P3 C29 C40 176.8(6) . . . . ?
C7 P3 C73 C39 81.2(5) . . . . ?
C7 P3 C73 C79 -91.1(5) . . . . ?
C7 C3 C8 O25 -178.0(5) . . . . ?
C7 C3 C8 C29 -0.2(7) . . . . ?
C7 C3 C30 C5 -0.5(8) . . . . ?
C7 C3 C30 C52 178.4(5) . . . . ?
C7 C53 C61 O7 177.0(4) . . . . ?
C7 C53 C61 C5 -3.6(7) . . . . ?
C8 O25 C23 S1 -178.0(4) . . . . ?
C8 O25 C23 C21 1.1(8) . . . . ?
C8 O25 C46 C26 177.5(5) . . . . ?
C8 O25 C46 C52 -0.1(9) . . . . ?
C8 C3 C7 P3 1.1(6) . . . . ?
C8 C3 C7 C53 177.7(5) . . . . ?
C8 C3 C30 C5 -178.0(5) . . . . ?
C8 C3 C30 C52 1.0(8) . . . . ?
C8 C29 C40 O1 178.5(5) . . . . ?
C8 C29 C40 C21 1.3(7) . . . . ?
C9 O14 C88 C110 171.0(5) . . . . ?
C9 C18 C24 P4 -169.4(4) . . . . ?
C9 C18 C24 C11 2.4(7) . . . . ?
C11 C1 C13 P4 -4.5(6) . . . . ?
C11 C1 C13 C20 174.8(5) . . . . ?
C11 C1 C25 C35 -174.2(5) . . . . ?
C11 C1 C25 C54 1.1(8) . . . . ?
C11 C28 C49 S3 -175.2(4) . . . . ?
C11 C28 C49 C9 2.4(7) . . . . ?
C13 P4 C24 C11 -2.3(4) . . . . ?
C13 P4 C24 C18 170.0(6) . . . . ?
C13 P4 C31 C56 -112.8(5) . . . . ?
C13 P4 C31 C65 65.4(5) . . . . ?
C13 C1 C11 C24 3.1(7) . . . . ?
C13 C1 C11 C28 -171.5(5) . . . . ?
C13 C1 C25 C35 -1.4(9) . . . . ?
C13 C1 C25 C54 173.8(5) . . . . ?
C13 C20 C45 O10 175.9(5) . . . . ?
C13 C20 C45 C35 -2.5(8) . . . . ?
C18 O4 C58 C84 174.4(5) . . . . ?
C18 C9 C49 S3 176.9(4) . . . . ?
C18 C9 C49 C28 0.2(7) . . . . ?
C20 O11 C131 C167 -176.3(5) . . . . ?
C21 O15 C129 C146 175.7(5) . . . . ?
C23 S1 C26 C46 -0.8(4) . . . . ?
C23 S1 C26 C48 179.0(6) . . . . ?
C23 O25 C8 C3 176.5(5) . . . . ?
C23 O25 C8 C29 -1.2(8) . . . . ?
C23 O25 C46 C26 0.7(8) . . . . ?
C23 O25 C46 C52 -176.9(5) . . . . ?
C23 C21 C40 O1 -179.0(4) . . . . ?
C23 C21 C40 C29 -1.3(7) . . . . ?
C24 P4 C13 C1 3.8(4) . . . . ?
C24 P4 C13 C20 -175.3(6) . . . . ?
C24 P4 C31 C56 -15.4(5) . . . . ?
C24 P4 C31 C65 162.7(4) . . . . ?
C24 C11 C28 C27 -176.5(5) . . . . ?
C24 C11 C28 C49 -2.7(8) . . . . ?
C25 C1 C11 C24 176.1(5) . . . . ?
C25 C1 C11 C28 1.5(7) . . . . ?
C25 C1 C13 P4 -177.3(4) . . . . ?
C25 C1 C13 C20 2.0(8) . . . . ?
C25 C35 C45 O10 -175.2(5) . . . . ?
C25 C35 C45 C20 3.0(8) . . . . ?
C25 C54 C69 S6 -0.3(6) . . . . ?
C25 C54 C69 C68 176.4(5) . . . . ?
C26 S1 C23 O25 1.1(4) . . . . ?
C26 S1 C23 C21 -177.7(6) . . . . ?
C26 C46 C52 C30 -176.8(5) . . . . ?
C26 C46 C52 C59 1.3(9) . . . . ?
C27 C28 C49 S3 -1.2(6) . . . . ?
C27 C28 C49 C9 176.5(5) . . . . ?
C27 C36 C44 O17 175.8(5) . . . . ?
C27 C36 C44 C68 1.3(8) . . . . ?
C27 C54 C69 S6 -174.1(5) . . . . ?
C27 C54 C69 C68 2.6(8) . . . . ?
C28 C11 C24 P4 174.6(4) . . . . ?
C28 C11 C24 C18 0.1(7) . . . . ?
C28 C27 C36 S3 0.1(6) . . . . ?
C28 C27 C36 C44 -178.2(5) . . . . ?
C28 C27 C54 C25 2.3(8) . . . . ?
C28 C27 C54 C69 176.0(5) . . . . ?
C29 P3 C7 C3 -1.3(4) . . . . ?
C29 P3 C7 C53 -176.8(5) . . . . ?
C29 P3 C73 C39 177.8(4) . . . . ?
C29 P3 C73 C79 5.4(5) . . . . ?
C30 C3 C7 P3 -176.4(4) . . . . ?
C30 C3 C7 C53 0.2(7) . . . . ?
C30 C3 C8 O25 -0.4(8) . . . . ?
C30 C3 C8 C29 177.3(5) . . . . ?
C30 C5 C61 O7 -177.5(5) . . . . ?
C30 C5 C61 C53 3.1(7) . . . . ?
C30 C52 C59 S4 -0.9(6) . . . . ?
C30 C52 C59 C43 179.1(5) . . . . ?
C31 P4 C13 C1 109.7(4) . . . . ?
C31 P4 C13 C20 -69.4(6) . . . . ?
C31 P4 C24 C11 -107.1(3) . . . . ?
C31 P4 C24 C18 65.2(6) . . . . ?
C31 C56 C130 C118 -1.1(9) . . . . ?
C31 C65 C105 C118 0.3(9) . . . . ?
C35 S6 C69 C54 1.4(4) . . . . ?
C35 S6 C69 C68 -174.3(6) . . . . ?
C35 C25 C54 C27 172.7(5) . . . . ?
C35 C25 C54 C69 -1.4(7) . . . . ?
C36 S3 C49 C9 -175.8(6) . . . . ?
C36 S3 C49 C28 1.1(4) . . . . ?
C36 C27 C28 C11 175.0(5) . . . . ?
C36 C27 C28 C49 0.8(7) . . . . ?
C36 C27 C54 C25 -172.3(5) . . . . ?
C36 C27 C54 C69 1.5(9) . . . . ?
C36 C44 C68 O22 -178.9(5) . . . . ?
C36 C44 C68 C69 2.7(8) . . . . ?
C39 C73 C79 C116 -1.9(9) . . . . ?
C39 C103 C112 C116 -1.1(10) . . . . ?
C40 O1 C123 C96 175.7(5) . . . . ?
C40 C21 C23 S1 178.8(4) . . . . ?
C40 C21 C23 O25 0.1(7) . . . . ?
C43 O16 C115 C127 80.5(6) . . . . ?
C44 O17 C120 C133 -79.4(7) . . . . ?
C44 C68 C69 S6 170.9(5) . . . . ?
C44 C68 C69 C54 -4.5(7) . . . . ?
C45 O10 C104 C132 -176.3(5) . . . . ?
C46 O25 C8 C3 0.0(8) . . . . ?
C46 O25 C8 C29 -177.7(5) . . . . ?
C46 O25 C23 S1 -1.2(6) . . . . ?
C46 O25 C23 C21 177.9(5) . . . . ?
C46 C26 C48 O13 -175.8(5) . . . . ?
C46 C26 C48 C43 0.9(7) . . . . ?
C46 C52 C59 S4 -179.0(5) . . . . ?
C46 C52 C59 C43 1.0(8) . . . . ?
C48 O13 C125 C113 156.2(6) . . . . ?
C48 C26 C46 O25 -179.6(5) . . . . ?
C48 C26 C46 C52 -2.1(8) . . . . ?
C48 C43 C59 S4 177.8(4) . . . . ?
C48 C43 C59 C52 -2.2(7) . . . . ?
C49 S3 C36 C27 -0.7(4) . . . . ?
C49 S3 C36 C44 177.2(6) . . . . ?
C49 C9 C18 O4 -179.6(5) . . . . ?
C49 C9 C18 C24 -2.7(8) . . . . ?
C53 O3 C93 C114 179.0(5) . . . . ?
C54 C25 C35 S6 2.4(6) . . . . ?
C54 C25 C35 C45 -176.7(5) . . . . ?
C54 C27 C28 C11 0.2(8) . . . . ?
C54 C27 C28 C49 -174.0(5) . . . . ?
C54 C27 C36 S3 174.9(4) . . . . ?
C54 C27 C36 C44 -3.4(8) . . . . ?
C56 C31 C65 C105 1.3(8) . . . . ?
C58 O4 C18 C9 -162.6(4) . . . . ?
C58 O4 C18 C24 20.7(7) . . . . ?
C58 C84 C147 C176 -179.3(7) . . . . ?
C59 S4 C5 C30 -1.5(4) . . . . ?
C59 S4 C5 C61 -179.6(6) . . . . ?
C59 C43 C48 O13 177.9(4) . . . . ?
C59 C43 C48 C26 1.3(8) . . . . ?
C61 O7 C83 C108 -174.4(4) . . . . ?
C61 C5 C30 C3 -1.2(8) . . . . ?
C61 C5 C30 C52 179.8(5) . . . . ?
C65 C31 C56 C130 -0.9(8) . . . . ?
C65 C105 C118 C130 -2.3(9) . . . . ?
C68 O22 C81 C78 -159.8(5) . . . . ?
C69 S6 C35 C25 -2.1(4) . . . . ?
C69 S6 C35 C45 176.6(6) . . . . ?
C73 P3 C7 C3 104.6(4) . . . . ?
C73 P3 C7 C53 -70.9(6) . . . . ?
C73 P3 C29 C8 -100.3(4) . . . . ?
C73 P3 C29 C40 75.4(6) . . . . ?
C73 C39 C103 C112 -0.3(9) . . . . ?
C73 C79 C116 C112 0.6(10) . . . . ?
C81 O22 C68 C44 163.1(5) . . . . ?
C81 O22 C68 C69 -18.6(7) . . . . ?
C81 C78 C92 C150 -171.2(6) . . . . ?
C83 O7 C61 C5 0.5(7) . . . . ?
C83 O7 C61 C53 179.8(4) . . . . ?
C83 C108 C153 C154 174.2(6) . . . . ?
C88 O14 C9 C18 178.2(5) . . . . ?
C88 O14 C9 C49 -3.9(8) . . . . ?
C88 C110 C145 C156 61.6(8) . . . . ?
C89 C113 C125 O13 -65.9(8) . . . . ?
C92 C78 C81 O22 -179.9(5) . . . . ?
C93 O3 C53 C7 111.7(5) . . . . ?
C93 O3 C53 C61 -72.3(6) . . . . ?
C93 C114 C152 C179 -174.0(7) . . . . ?
C103 C39 C73 P3 -170.7(4) . . . . ?
C103 C39 C73 C79 1.8(8) . . . . ?
C103 C112 C116 C79 1.0(11) . . . . ?
C104 O10 C45 C20 167.5(5) . . . . ?
C104 O10 C45 C35 -14.1(8) . . . . ?
C104 C132 C149 C170 -170.3(7) . . . . ?
C105 C118 C130 C56 2.7(10) . . . . ?
C115 O16 C43 C48 -172.6(5) . . . . ?
C115 O16 C43 C59 9.8(8) . . . . ?
C115 C127 C140 C178 -176.2(7) . . . . ?
C120 O17 C44 C36 106.9(6) . . . . ?
C120 O17 C44 C68 -78.5(6) . . . . ?
C120 C133 C163 C188 176.2(7) . . . . ?
C123 O1 C40 C21 -168.1(5) . . . . ?
C123 O1 C40 C29 14.4(8) . . . . ?
C123 C96 C137 C144 74.3(8) . . . . ?
C125 O13 C48 C26 -110.8(6) . . . . ?
C125 O13 C48 C43 72.5(7) . . . . ?
C129 O15 C21 C23 91.2(6) . . . . ?
C129 O15 C21 C40 -91.1(6) . . . . ?
C129 C146 C177 C185 -176.7(8) . . . . ?
C131 O11 C20 C13 119.4(5) . . . . ?
C131 O11 C20 C45 -62.8(6) . . . . ?
C131 C167 C181 C184 -179.5(11) . . . . ?
C137 C96 C123 O1 174.9(6) . . . . ?
C139 C89 C113 C125 -178.9(6) . . . . ?
Pt2 P1 C2 C14 -126.7(3) . . . . ?
Pt2 P1 C2 C32 60.2(6) . . . . ?
Pt2 P1 C22 C10 -54.0(6) . . . . ?
Pt2 P1 C22 C41 129.3(3) . . . . ?
Pt2 P1 C71 C90 -53.1(5) . . . . ?
Pt2 P1 C71 C97 133.7(4) . . . . ?
Pt2 P2 C6 C12 112.2(3) . . . . ?
Pt2 P2 C6 C82 -77.5(6) . . . . ?
Pt2 P2 C16 C4 -122.8(3) . . . . ?
Pt2 P2 C16 C17 55.5(6) . . . . ?
Pt2 P2 C50 C85 -149.2(4) . . . . ?
Pt2 P2 C50 C122 36.7(6) . . . . ?
S2 C19 C67 O23 2.0(9) . . . . ?
S2 C19 C67 C32 -178.1(4) . . . . ?
S5 C47 C51 O19 4.3(8) . . . . ?
S5 C47 C51 C17 -172.5(4) . . . . ?
S7 C62 C76 O8 3.5(9) . . . . ?
S7 C62 C76 C72 -177.5(4) . . . . ?
S8 C66 C95 O24 2.6(9) . . . . ?
S8 C66 C95 C57 -173.2(5) . . . . ?
S8 C74 C77 O18 -9.8(10) . . . . ?
S8 C74 C77 C82 171.1(5) . . . . ?
P1 C2 C14 C15 -175.5(4) . . . . ?
P1 C2 C14 C41 4.2(6) . . . . ?
P1 C2 C32 O6 -5.6(9) . . . . ?
P1 C2 C32 C67 171.7(4) . . . . ?
P1 C22 C41 C14 -2.7(6) . . . . ?
P1 C22 C41 C60 177.0(4) . . . . ?
P1 C71 C90 C99 -173.3(4) . . . . ?
P1 C71 C97 C124 172.1(4) . . . . ?
P2 C6 C12 C4 2.6(6) . . . . ?
P2 C6 C12 C64 174.6(4) . . . . ?
P2 C6 C82 O20 11.9(9) . . . . ?
P2 C6 C82 C77 -171.5(4) . . . . ?
P2 C16 C17 O2 -6.4(9) . . . . ?
P2 C16 C17 C51 175.2(4) . . . . ?
P2 C50 C85 C121 -174.7(6) . . . . ?
P2 C50 C122 C135 175.1(5) . . . . ?
O2 C17 C51 O19 8.2(7) . . . . ?
O2 C17 C51 C47 -174.9(4) . . . . ?
O2 C70 C101 C157 -64.8(7) . . . . ?
O5 C34 C91 S7 -2.3(9) . . . . ?
O5 C34 C91 C60 177.6(5) . . . . ?
O5 C75 C106 C151 -61.2(7) . . . . ?
O6 C32 C67 O23 -1.9(7) . . . . ?
O6 C32 C67 C19 178.2(5) . . . . ?
O8 C87 C98 C117 -70.6(7) . . . . ?
O9 C10 C22 P1 1.1(9) . . . . ?
O9 C10 C22 C41 177.6(5) . . . . ?
O9 C10 C34 O5 4.0(6) . . . . ?
O9 C10 C34 C91 -176.1(4) . . . . ?
O12 C72 C76 O8 -7.8(7) . . . . ?
O12 C72 C76 C62 173.3(5) . . . . ?
O12 C72 C80 S2 2.9(9) . . . . ?
O12 C72 C80 C33 -173.8(5) . . . . ?
O12 C143 C193 C192 -67.9(14) . . . . ?
O12 C143 C194 C200 177.0(10) . . . . ?
O18 C77 C82 O20 -0.2(7) . . . . ?
O18 C77 C82 C6 -176.9(5) . . . . ?
O18 C100 C159 C190 -59.8(13) . . . . ?
O18 C100 C199 C187 -65.7(15) . . . . ?
O19 C164 C182 C191 76.7(13) . . . . ?
O19 C164 C196 C197 -62.3(17) . . . . ?
O20 C141 C168 C180 176.4(7) . . . . ?
O21 C57 C63 S5 -9.2(9) . . . . ?
O21 C57 C63 C37 179.2(5) . . . . ?
O21 C57 C95 O24 3.2(7) . . . . ?
O21 C57 C95 C66 179.1(5) . . . . ?
O24 C138 C142 C169 178.8(7) . . . . ?
C2 P1 C22 C10 -179.1(6) . . . . ?
C2 P1 C22 C41 4.2(4) . . . . ?
C2 P1 C71 C90 78.8(4) . . . . ?
C2 P1 C71 C97 -94.4(5) . . . . ?
C2 C14 C15 C19 2.4(8) . . . . ?
C2 C14 C15 C33 180.0(5) . . . . ?
C2 C14 C41 C22 -1.1(7) . . . . ?
C2 C14 C41 C60 179.2(5) . . . . ?
C2 C32 C67 O23 -179.5(5) . . . . ?
C2 C32 C67 C19 0.6(8) . . . . ?
C4 C12 C64 C42 -1.9(8) . . . . ?
C4 C12 C64 C74 169.5(5) . . . . ?
C4 C16 C17 O2 171.8(4) . . . . ?
C4 C16 C17 C51 -6.6(7) . . . . ?
C4 C38 C47 S5 170.9(4) . . . . ?
C4 C38 C47 C51 -5.3(8) . . . . ?
C6 P2 C16 C4 5.4(4) . . . . ?
C6 P2 C16 C17 -176.2(6) . . . . ?
C6 P2 C50 C85 72.3(5) . . . . ?
C6 P2 C50 C122 -101.7(5) . . . . ?
C6 C12 C64 C42 -173.7(5) . . . . ?
C6 C12 C64 C74 -2.3(9) . . . . ?
C10 O9 C94 C86 178.4(5) . . . . ?
C10 C22 C41 C14 179.6(5) . . . . ?
C10 C22 C41 C60 -0.7(7) . . . . ?
C10 C34 C91 S7 177.8(4) . . . . ?
C10 C34 C91 C60 -2.3(7) . . . . ?
C12 C4 C16 P2 -5.1(6) . . . . ?
C12 C4 C16 C17 176.1(5) . . . . ?
C12 C4 C38 C37 -1.3(8) . . . . ?
C12 C4 C38 C47 -170.0(5) . . . . ?
C12 C6 C82 O20 -178.6(5) . . . . ?
C12 C6 C82 C77 -1.9(8) . . . . ?
C12 C64 C74 S8 -172.9(5) . . . . ?
C12 C64 C74 C77 2.5(8) . . . . ?
C14 C2 C32 O6 -178.0(5) . . . . ?
C14 C2 C32 C67 -0.7(7) . . . . ?
C14 C15 C19 S2 176.8(5) . . . . ?
C14 C15 C19 C67 -2.5(8) . . . . ?
C14 C15 C33 C55 0.9(8) . . . . ?
C14 C15 C33 C80 -177.8(5) . . . . ?
C14 C41 C60 C55 0.7(8) . . . . ?
C14 C41 C60 C91 -178.7(5) . . . . ?
C15 C14 C41 C22 178.7(5) . . . . ?
C15 C14 C41 C60 -1.1(8) . . . . ?
C15 C19 C67 O23 -178.9(5) . . . . ?
C15 C19 C67 C32 1.0(8) . . . . ?
C15 C33 C55 C60 -1.3(8) . . . . ?
C15 C33 C55 C62 179.8(5) . . . . ?
C15 C33 C80 S2 0.9(6) . . . . ?
C15 C33 C80 C72 178.5(5) . . . . ?
C16 P2 C6 C12 -4.6(4) . . . . ?
C16 P2 C6 C82 165.8(6) . . . . ?
C16 P2 C50 C85 -24.4(6) . . . . ?
C16 P2 C50 C122 161.5(5) . . . . ?
C16 C4 C12 C6 1.7(7) . . . . ?
C16 C4 C12 C64 -170.4(5) . . . . ?
C16 C4 C38 C37 170.8(5) . . . . ?
C16 C4 C38 C47 2.2(8) . . . . ?
C16 C17 C51 O19 -173.4(5) . . . . ?
C16 C17 C51 C47 3.5(7) . . . . ?
C17 O2 C70 C101 172.2(5) . . . . ?
C19 S2 C80 C33 -1.1(4) . . . . ?
C19 S2 C80 C72 -178.0(6) . . . . ?
C19 C15 C33 C55 178.7(5) . . . . ?
C19 C15 C33 C80 0.0(8) . . . . ?
C22 P1 C2 C14 -4.8(4) . . . . ?
C22 P1 C2 C32 -177.9(6) . . . . ?
C22 P1 C71 C90 175.8(4) . . . . ?
C22 P1 C71 C97 2.6(5) . . . . ?
C22 C10 C34 O5 -176.7(4) . . . . ?
C22 C10 C34 C91 3.2(8) . . . . ?
C22 C41 C60 C55 -179.0(5) . . . . ?
C22 C41 C60 C91 1.6(8) . . . . ?
C32 O6 C119 C102 -166.3(5) . . . . ?
C32 C2 C14 C15 -0.7(7) . . . . ?
C32 C2 C14 C41 179.1(4) . . . . ?
C33 C15 C19 S2 -0.8(6) . . . . ?
C33 C15 C19 C67 179.8(5) . . . . ?
C33 C55 C60 C41 0.4(8) . . . . ?
C33 C55 C60 C91 179.9(5) . . . . ?
C33 C55 C62 S7 -179.9(5) . . . . ?
C33 C55 C62 C76 0.8(8) . . . . ?
C34 O5 C75 C106 -170.3(5) . . . . ?
C34 C10 C22 P1 -178.0(4) . . . . ?
C34 C10 C22 C41 -1.6(7) . . . . ?
C37 C38 C47 S5 1.7(6) . . . . ?
C37 C38 C47 C51 -174.6(5) . . . . ?
C37 C42 C64 C12 1.0(8) . . . . ?
C37 C42 C64 C74 -171.1(5) . . . . ?
C37 C42 C66 S8 172.6(4) . . . . ?
C37 C42 C66 C95 -3.3(8) . . . . ?
C38 C4 C12 C6 174.2(5) . . . . ?
C38 C4 C12 C64 2.1(8) . . . . ?
C38 C4 C16 P2 -177.4(4) . . . . ?
C38 C4 C16 C17 3.9(7) . . . . ?
C38 C37 C42 C64 -0.2(8) . . . . ?
C38 C37 C42 C66 -169.3(5) . . . . ?
C38 C37 C63 S5 0.0(6) . . . . ?
C38 C37 C63 C57 174.0(5) . . . . ?
C38 C47 C51 O19 179.3(5) . . . . ?
C38 C47 C51 C17 2.5(7) . . . . ?
C41 C14 C15 C19 -177.3(5) . . . . ?
C41 C14 C15 C33 0.2(8) . . . . ?
C41 C60 C91 S7 179.9(4) . . . . ?
C41 C60 C91 C34 0.0(8) . . . . ?
C42 C37 C38 C4 0.4(8) . . . . ?
C42 C37 C38 C47 169.9(5) . . . . ?
C42 C37 C63 S5 -170.7(4) . . . . ?
C42 C37 C63 C57 3.3(8) . . . . ?
C42 C64 C74 S8 -1.1(6) . . . . ?
C42 C64 C74 C77 174.3(5) . . . . ?
C42 C66 C95 O24 177.1(5) . . . . ?
C42 C66 C95 C57 1.3(8) . . . . ?
C47 S5 C63 C37 0.8(4) . . . . ?
C47 S5 C63 C57 -171.3(6) . . . . ?
C50 P2 C6 C12 -112.8(4) . . . . ?
C50 P2 C6 C82 57.5(6) . . . . ?
C50 P2 C16 C4 107.4(4) . . . . ?
C50 P2 C16 C17 -74.3(6) . . . . ?
C50 C85 C121 C134 0.1(11) . . . . ?
C50 C122 C135 C134 -1.0(11) . . . . ?
C51 O19 C164 C182 -164.3(7) . . . . ?
C51 O19 C164 C196 -127.1(10) . . . . ?
C55 C33 C80 S2 -177.8(5) . . . . ?
C55 C33 C80 C72 -0.1(8) . . . . ?
C55 C60 C91 S7 0.5(6) . . . . ?
C55 C60 C91 C34 -179.4(5) . . . . ?
C55 C62 C76 O8 -177.4(5) . . . . ?
C55 C62 C76 C72 1.6(8) . . . . ?
C57 O21 C166 C158 -168.9(6) . . . . ?
C60 C55 C62 S7 1.2(6) . . . . ?
C60 C55 C62 C76 -178.2(5) . . . . ?
C62 S7 C91 C34 -180.0(6) . . . . ?
C62 S7 C91 C60 0.1(4) . . . . ?
C62 C55 C60 C41 179.4(5) . . . . ?
C62 C55 C60 C91 -1.1(7) . . . . ?
C63 S5 C47 C38 -1.4(4) . . . . ?
C63 S5 C47 C51 173.9(5) . . . . ?
C63 C37 C38 C4 -170.7(5) . . . . ?
C63 C37 C38 C47 -1.2(7) . . . . ?
C63 C37 C42 C64 170.2(5) . . . . ?
C63 C37 C42 C66 1.1(9) . . . . ?
C63 C57 C95 O24 -172.8(5) . . . . ?
C63 C57 C95 C66 3.0(8) . . . . ?
C64 C42 C66 S8 3.0(6) . . . . ?
C64 C42 C66 C95 -172.9(5) . . . . ?
C64 C74 C77 O18 176.7(5) . . . . ?
C64 C74 C77 C82 -2.4(8) . . . . ?
C66 S8 C74 C64 2.3(4) . . . . ?
C66 S8 C74 C77 -171.6(6) . . . . ?
C66 C42 C64 C12 170.8(5) . . . . ?
C66 C42 C64 C74 -1.3(7) . . . . ?
C67 O23 C155 C136 164.0(6) . . . . ?
C70 O2 C17 C16 88.0(6) . . . . ?
C70 O2 C17 C51 -93.6(6) . . . . ?
C70 C101 C157 C171 -64.6(9) . . . . ?
C71 P1 C2 C14 100.1(4) . . . . ?
C71 P1 C2 C32 -73.0(6) . . . . ?
C71 P1 C22 C10 80.5(6) . . . . ?
C71 P1 C22 C41 -96.2(4) . . . . ?
C71 C90 C99 C109 1.6(9) . . . . ?
C71 C97 C124 C109 0.9(9) . . . . ?
C72 O12 C143 C193 -58.5(11) . . . . ?
C72 O12 C143 C194 -83.3(7) . . . . ?
C74 S8 C66 C42 -3.0(4) . . . . ?
C74 S8 C66 C95 171.8(6) . . . . ?
C74 C77 C82 O20 179.0(5) . . . . ?
C74 C77 C82 C6 2.3(8) . . . . ?
C75 O5 C34 C10 175.2(4) . . . . ?
C75 O5 C34 C91 -4.7(8) . . . . ?
C75 C106 C151 C161 -173.9(7) . . . . ?
C76 O8 C87 C98 160.4(5) . . . . ?
C76 C72 C80 S2 179.1(5) . . . . ?
C76 C72 C80 C33 2.4(8) . . . . ?
C77 O18 C100 C159 -165.4(6) . . . . ?
C77 O18 C100 C199 171.2(9) . . . . ?
C80 S2 C19 C15 1.1(4) . . . . ?
C80 S2 C19 C67 -179.8(6) . . . . ?
C80 C33 C55 C60 177.4(5) . . . . ?
C80 C33 C55 C62 -1.5(9) . . . . ?
C80 C72 C76 O8 175.8(5) . . . . ?
C80 C72 C76 C62 -3.2(8) . . . . ?
C82 O20 C141 C168 -150.8(6) . . . . ?
C82 C6 C12 C4 -170.1(5) . . . . ?
C82 C6 C12 C64 1.9(8) . . . . ?
C85 C50 C122 C135 1.1(9) . . . . ?
C85 C121 C134 C135 0.0(12) . . . . ?
C87 O8 C76 C62 -84.0(6) . . . . ?
C87 O8 C76 C72 97.0(6) . . . . ?
C87 C98 C117 C126 -179.0(6) . . . . ?
C90 C71 C97 C124 -1.1(8) . . . . ?
C90 C99 C109 C124 -1.8(10) . . . . ?
C91 S7 C62 C55 -0.7(4) . . . . ?
C91 S7 C62 C76 178.4(6) . . . . ?
C94 O9 C10 C22 4.0(8) . . . . ?
C94 O9 C10 C34 -176.7(4) . . . . ?
C94 C86 C111 C165 178.3(6) . . . . ?
C95 O24 C138 C142 177.2(6) . . . . ?
C95 C57 C63 S5 166.5(5) . . . . ?
C95 C57 C63 C37 -5.1(7) . . . . ?
C97 C71 C90 C99 -0.1(8) . . . . ?
C99 C109 C124 C97 0.6(10) . . . . ?
C100 O18 C77 C74 6.1(8) . . . . ?
C100 O18 C77 C82 -174.8(5) . . . . ?
C100 C159 C190 C195 -58.2(18) . . . . ?
C111 C86 C94 O9 -176.7(5) . . . . ?
C119 O6 C32 C2 -42.8(7) . . . . ?
C119 O6 C32 C67 139.7(5) . . . . ?
C119 C102 C128 C107 173.1(6) . . . . ?
C121 C134 C135 C122 0.5(12) . . . . ?
C122 C50 C85 C121 -0.6(10) . . . . ?
C128 C102 C119 O6 176.9(6) . . . . ?
C138 O24 C95 C57 -93.3(7) . . . . ?
C138 O24 C95 C66 90.8(7) . . . . ?
C138 C142 C169 C189 179.3(8) . . . . ?
C141 O20 C82 C6 -113.8(6) . . . . ?
C141 O20 C82 C77 69.4(7) . . . . ?
C141 C168 C180 C183 -173.8(8) . . . . ?
C143 O12 C72 C76 129.8(6) . . . . ?
C143 O12 C72 C80 -54.0(8) . . . . ?
C143 C194 C200 C174 175.6(10) . . . . ?
C155 O23 C67 C19 20.0(9) . . . . ?
C155 O23 C67 C32 -159.8(6) . . . . ?
C155 C136 C173 C162 177.0(8) . . . . ?
C164 O19 C51 C17 -95.6(6) . . . . ?
C164 O19 C51 C47 87.5(7) . . . . ?
C164 C182 C191 C175 173.5(10) . . . . ?
C164 C196 C197 C175 173.3(12) . . . . ?
C166 O21 C57 C63 -35.6(8) . . . . ?
C166 O21 C57 C95 148.6(6) . . . . ?
C166 C158 C172 C186 -172.2(8) . . . . ?
C172 C158 C166 O21 52.9(11) . . . . ?
C173 C136 C155 O23 172.7(7) . . . . ?
C174 C192 C193 C143 179.6(11) . . . . ?
C198 C187 C199 C100 179.9(15) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 5.335
_oxdiff_exptl_absorpt_empirical_full_min 0.438
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_5-AuCl
_database_code_depnum_ccdc_archive 'CCDC 2331332'
loop_
_audit_author_name
_audit_author_address
'fenglj fenglj'
;Lanzhou university
China
;
_audit_update_record             
;
2024-05-15 deposited with the CCDC.	2024-11-21 downloaded from the CCDC.
;
_audit_creation_date             2023-08-17
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            5-AuCl
_chemical_name_systematic        5-AuCl
_chemical_formula_moiety         'C48 H59 Au Cl O6 P Se2, 0.25(C2 H3 N)'
_chemical_formula_sum            'C48.50 H59.75 Au Cl N0.25 O6 P Se2'
_chemical_formula_weight         1163.52
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Au Au -4.4197 7.2980 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.7943 1.1372 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   28.00533(19)
_cell_length_b                   38.3306(3)
_cell_length_c                   17.81397(12)
_cell_angle_alpha                90
_cell_angle_beta                 91.8893(6)
_cell_angle_gamma                90
_cell_volume                     19112.2(2)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    54948
_cell_measurement_temperature    149.99(10)
_cell_measurement_theta_max      76.2450
_cell_measurement_theta_min      1.9680
_shelx_estimated_absorpt_T_max   0.669
_shelx_estimated_absorpt_T_min   0.397
_exptl_absorpt_coefficient_mu    8.730
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.45887
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.113a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.617
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             9272
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0646
_diffrn_reflns_av_unetI/netI     0.0488
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.939
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       47
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            127745
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.939
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.727
_diffrn_reflns_theta_min         1.954
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.939
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     33.00 119.00   0.50    0.29    --   47.45  57.00-150.00  172
  2  ω     49.00 119.00   0.50    0.29    --   47.45 166.00-172.00  140
  3  ω     50.00 125.00   0.50    1.16    --  107.75 166.00-172.00  150
  4  ω    104.00 129.00   0.50    1.16    --  107.75 115.00  41.00   50
  5  ω    101.00 172.00   0.50    1.16    --  107.75  37.00  30.00  142
  6  ω     46.00 102.00   0.50    1.16    --  107.75 -99.00 -30.00  112
  7  ω     36.00 109.00   0.50    1.16    --  107.75-115.00 -48.00  146
  8  ω     26.00  51.00   0.50    0.29    --   47.45-115.00 -48.00   50
  9  ω     55.00  80.00   0.50    0.29    --   47.45-166.00 165.00   50
 10  ω     38.00  63.00   0.50    1.16    --  107.75 -57.00 120.00   50
 11  ω     59.00  99.00   0.50    1.16    --  107.75 -77.00 -30.00   80
 12  ω     38.00  63.00   0.50    1.16    --  107.75 -57.00 -60.00   50
 13  ω     35.00  60.00   0.50    1.16    --  107.75 -57.00 -30.00   50
 14  ω   -106.00 -81.00   0.50    0.29    --  -47.45 166.00-172.00   50
 15  ω   -114.00 -89.00   0.50    1.16    -- -100.00 166.00-172.00   50
 16  ω    -80.00 -53.00   0.50    0.29    --  -47.45 115.00  41.00   54
 17  ω   -109.00 -72.00   0.50    1.16    -- -100.00 115.00  41.00   74
 18  ω    -67.00 -28.00   0.50    1.16    -- -100.00  77.00  60.00   78
 19  ω    -66.00 -39.00   0.50    1.16    -- -100.00  57.00  30.00   54
 20  ω    -63.00 -38.00   0.50    1.16    -- -100.00  57.00 -30.00   50
 21  ω    -68.00 -31.00   0.50    1.16    -- -100.00  57.00 -90.00   74
 22  ω    -68.00 -27.00   0.50    1.16    -- -100.00  57.00-120.00   82
 23  ω    -60.00 -33.00   0.50    1.16    -- -100.00  57.00  60.00   54
 24  ω   -174.00 -88.00   0.50    1.16    -- -100.00 -19.00 150.00  172
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0013460000
_diffrn_orient_matrix_UB_12      0.0396032000
_diffrn_orient_matrix_UB_13      -0.0145706000
_diffrn_orient_matrix_UB_21      0.0538837000
_diffrn_orient_matrix_UB_22      -0.0023447000
_diffrn_orient_matrix_UB_23      -0.0140697000
_diffrn_orient_matrix_UB_31      -0.0111288000
_diffrn_orient_matrix_UB_32      -0.0065006000
_diffrn_orient_matrix_UB_33      -0.0841098000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                31132
_reflns_number_total             38279
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         5.590
_refine_diff_density_min         -5.074
_refine_diff_density_rms         0.195
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2164
_refine_ls_number_reflns         38279
_refine_ls_number_restraints     1632
_refine_ls_R_factor_all          0.0939
_refine_ls_R_factor_gt           0.0801
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1272P)²+189.1734P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2264
_refine_ls_wR_factor_ref         0.2391
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C04X-C05C = C05C-C067
 1.54 with sigma of 0.02
 C05C-C067 = C067-C13
 1.54 with sigma of 0.02
 C05M-C064 = C064-C3
 1.54 with sigma of 0.02
 C064-C3 = C3-C2
 1.54 with sigma of 0.02
 C06A-C1 = C1-C22
 1.54 with sigma of 0.02
 C05T-C06A = C06A-C1
 1.54 with sigma of 0.02
 C05C-C13
 2.515 with sigma of 0.04
 C04X-C067
 2.515 with sigma of 0.04
 C064-C2
 2.515 with sigma of 0.04
 C05M-C3
 2.515 with sigma of 0.04
 C06A-C22
 2.515 with sigma of 0.04
 C05T-C1
 2.515 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
4. Rigid body (RIGU) restrains
 C04X, C05C, C067, C13
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C05M, C064, C3, C2
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C05T, C06A, C1, C22
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C049, C05B, C065, C068, C05V
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
5.a Secondary CH2 refined with riding coordinates:
 C01W(H01a,H01b), C01Y(H01c,H01d), C02A(H02i,H02j), C02K(H02k,H02l), C02O(H02a,
 H02b), C02Q(H02c,H02d), C02V(H02e,H02f), C02Z(H02g,H02h), C031(H03s,H03t),
 C03H(H03a,H03b), C03I(H03d,H03e), C03N(H03n,H03o), C03P(H03f,H03g), C03R(H03y,
 H), C03U(H03z,Ha), C03V(H03h,H03i), C03W(H03j,H03k), C03Y(H03p,H03r),
 C03Z(H03l,H03m), C041(H18,Hd), C045(H5,He), C047(H04h,H04i), C048(H6,Hf),
 C04A(H7,Hg), C04C(H04a,H04b), C04D(H9,Hh), C04E(H10,Hi), C04F(H04j,H04k),
 C04G(H22,Hj), C04H(H04m,H04n), C04I(H23,Hk), C04K(H24,Hl), C04M(H04c,H04d),
 C04P(H04r,H04s), C04R(H04t,H04u), C04T(H12,Hm), C04U(H25,Hn), C04V(H13,Ho),
 C04W(H04v,H04w), C04X(H04x,H04y), C04Y(H04z,Hp), C050(H05t,H05u), C052(H05v,
 H05w), C053(H26,Hq), C056(H27,Hr), C057(H28,Hs), C058(H05d,H05e), C05A(H05f,
 H05g), C05C(H05x,H05y), C05F(H05,Hx), C05I(H30,H37), C05M(H15,H44), C05N(H33,
 H45), C05P(H05k,H05l), C05Q(H2,H48), C05S(H3,H51), C05T(H17,H52), C05U(H05m,
 H05n), C05X(H05o,H05p), C05Y(H34,H53), C060(H06i,H06j), C061(H06w,H06x),
 C063(H06y,H54), C064(H06s,H06t), C066(H06z,H55), C067(H06n,H06o), C069(H06a,
 H06b), C06A(H06u,H06v), C06E(H06,H56), C18(H18a,H18b), C1(H1a,H1b), C3(H3a,H3b)
5.b Me refined with riding coordinates:
 C13(H13a,H13b,H13c)
5.c Aromatic/amide H refined with riding coordinates:
 C032(H032), C039(H039), C03C(H03C), C03D(H03u), C03Q(H03Q), C044(H044),
 C046(H046), C05B(H19), C065(H065), C05W(H20), C068(H068), C05V(H21), C04B(H8),
 C04J(H04p), C04L(H04L), C04N(H11), C04O(H04O), C04Q(H04Q), C04Z(H04),
 C051(H051)
5.d Fitted hexagon refined as free rotating group:
 C049(C05B,C065,C05W,C068,C05V)
5.e Idealised Me refined as rotating group:
 C03X(H03v,H03w,H03x), C040(H4,Hb,Hc), C04S(H04e,H04f,H04g), C055(H05a,H05b,
 H05c), C05D(H36,Ht,Hu), C05E(H05z,Hv,Hw), C05G(H05h,H05i,H05j), C05H(H29,Hy,
 Hz), C05J(H31,H38,H39), C05K(H14,H40,H41), C05L(H32,H42,H43), C05O(H1,H46,H47),
  C05R(H16,H49,H50), C05Z(H05q,H05r,H05s), C062(H06k,H06l,H06m), C06D(H06c,H06d,
 H06e), C06F(H06p,H06q,H06r), C06G(H06f,H06g,H06h), C06H(H35,H57,H58), C14(H14a,
 H14b,H14c), C26(H26a,H26b,H26c), C5(H5a,H5b,H5c), C22(H22a,H22b,H22c), C2(H2a,
 H2b,H2c)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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
Au01 Au 1.10622(2) 0.14492(2) 0.16050(2) 0.04275(11) Uani 1 1 d . . . . .
Au02 Au 0.69076(2) -0.15432(2) 0.30626(2) 0.04528(11) Uani 1 1 d . . . . .
Au03 Au 0.82865(2) 0.14418(2) 0.48094(2) 0.04671(12) Uani 1 1 d . . . . .
Au04 Au 0.62781(2) 0.38411(2) 0.43327(3) 0.06589(16) Uani 1 1 d . . . . .
Se5 Se 1.04386(3) 0.32456(2) 0.35072(5) 0.03599(19) Uani 1 1 d . U . . .
Se7 Se 0.88875(3) 0.32332(2) 0.28542(5) 0.0374(2) Uani 1 1 d . U . . .
Se4 Se 0.93826(3) 0.18443(3) 0.48826(5) 0.0378(2) Uani 1 1 d . U . . .
Se6 Se 0.99470(4) 0.18359(3) 0.14734(5) 0.0394(2) Uani 1 1 d . U . . .
Se1 Se 0.52280(4) 0.53389(3) 0.16256(6) 0.0454(2) Uani 1 1 d . U . . .
Se Se 0.41230(4) 0.38218(3) 0.12886(7) 0.0490(2) Uani 1 1 d . U . . .
Se3 Se 0.48139(4) -0.07496(3) 0.04912(6) 0.0486(2) Uani 1 1 d . U . . .
Se2 Se 0.61473(4) 0.04083(3) 0.23588(7) 0.0491(2) Uani 1 1 d . U . . .
P00D P 1.11960(8) 0.16902(6) 0.27257(12) 0.0367(4) Uani 1 1 d . U . . .
P00E P 0.68532(9) -0.12002(6) 0.20573(15) 0.0425(5) Uani 1 1 d . U . . .
P00F P 0.81563(9) 0.16708(7) 0.36730(13) 0.0421(5) Uani 1 1 d . U . . .
Cl00 Cl 1.08514(10) 0.11978(8) 0.04804(15) 0.0589(7) Uani 1 1 d . . . . .
Cl Cl 0.69480(11) -0.18963(9) 0.40910(16) 0.0658(7) Uani 1 1 d . . . . .
P00I P 0.61671(10) 0.39337(7) 0.31063(17) 0.0515(6) Uani 1 1 d . U . . .
Cl1 Cl 0.84482(11) 0.12007(10) 0.59612(16) 0.0706(9) Uani 1 1 d . . . . .
Cl2 Cl 0.63590(17) 0.37405(16) 0.5592(2) 0.1096(16) Uani 1 1 d . . . . .
O00L O 0.9407(2) 0.32632(16) 0.4681(3) 0.0388(13) Uani 1 1 d . U . . .
O00M O 1.0322(2) 0.27279(16) 0.1163(3) 0.0380(12) Uani 1 1 d . U . . .
O00N O 0.9923(2) 0.32550(15) 0.1686(3) 0.0374(12) Uani 1 1 d . U . . .
O00O O 1.1417(2) 0.30671(16) 0.2320(4) 0.0399(13) Uani 1 1 d . U . . .
O00P O 0.9933(3) 0.10354(18) 0.4428(4) 0.0481(15) Uani 1 1 d . U . . .
O00Q O 1.1701(2) 0.23994(17) 0.2008(3) 0.0395(13) Uani 1 1 d . U . . .
O00R O 0.6145(3) -0.17813(17) 0.1100(4) 0.0465(14) Uani 1 1 d . U . . .
O00S O 0.9004(2) 0.27334(17) 0.5197(3) 0.0398(13) Uani 1 1 d . U . . .
O00T O 0.9448(3) 0.10367(17) 0.1912(4) 0.0476(15) Uani 1 1 d . U . . .
O00U O 0.7631(2) 0.2396(2) 0.4369(4) 0.0532(16) Uani 1 1 d . U . . .
O00V O 0.3694(3) 0.46346(19) 0.0477(4) 0.0501(15) Uani 1 1 d . U . . .
O00W O 0.4162(3) 0.52339(18) 0.0671(4) 0.0488(15) Uani 1 1 d . U . . .
O00X O 1.0675(3) 0.09829(17) 0.3541(4) 0.0455(14) Uani 1 1 d . U . . .
O00Y O 0.4993(3) 0.05929(18) 0.1482(4) 0.0542(16) Uani 1 1 d . U . . .
O00Z O 0.4488(3) 0.0149(2) 0.0780(4) 0.0531(16) Uani 1 1 d . U . . .
O010 O 0.7912(2) 0.30412(19) 0.4072(4) 0.0466(14) Uani 1 1 d . U . . .
O011 O 0.6362(3) 0.5307(2) 0.2660(5) 0.0574(17) Uani 1 1 d . U . . .
O012 O 0.5326(3) -0.1603(2) 0.0385(5) 0.0594(18) Uani 1 1 d . U . . .
O013 O 0.7527(3) -0.0585(2) 0.2966(6) 0.0644(19) Uani 1 1 d . U . . .
O014 O 0.4752(3) 0.3100(2) 0.2058(6) 0.073(2) Uani 1 1 d . U . . .
O015 O 0.8705(3) 0.0963(2) 0.2874(5) 0.068(2) Uani 1 1 d . U . . .
O016 O 0.5599(3) 0.3159(2) 0.2842(5) 0.0647(19) Uani 1 1 d . U . . .
C017 C 0.9390(3) 0.2287(2) 0.2231(5) 0.0357(16) Uani 1 1 d . U . . .
O018 O 0.6730(3) 0.4711(3) 0.3210(5) 0.069(2) Uani 1 1 d . U . . .
O019 O 0.7243(3) 0.0083(2) 0.3140(5) 0.0658(19) Uani 1 1 d . U . . .
C01A C 1.0773(3) 0.2849(2) 0.3090(5) 0.0343(15) Uani 1 1 d . U . . .
C01B C 1.0094(3) 0.1340(2) 0.4144(5) 0.0389(17) Uani 1 1 d . U . . .
C01C C 1.0109(3) 0.1960(2) 0.3955(5) 0.0324(15) Uani 1 1 d . U . . .
C01D C 0.9170(3) 0.2576(2) 0.2512(5) 0.0364(16) Uani 1 1 d . U . . .
C01E C 0.9437(3) 0.1664(2) 0.2070(5) 0.0372(16) Uani 1 1 d . U . . .
C01F C 0.9615(3) 0.2961(2) 0.4472(5) 0.0363(16) Uani 1 1 d . U . . .
C01G C 1.0708(3) 0.1603(2) 0.3364(5) 0.0384(16) Uani 1 1 d . U . . .
C01H C 1.0498(3) 0.1921(2) 0.3506(5) 0.0360(16) Uani 1 1 d . U . . .
C01I C 0.9939(3) 0.2650(2) 0.1599(5) 0.0358(16) Uani 1 1 d . U . . .
C01J C 1.0545(3) 0.2551(2) 0.3368(5) 0.0350(16) Uani 1 1 d . U . . .
C01K C 0.9260(4) 0.1338(2) 0.2222(5) 0.0450(18) Uani 1 1 d . U . . .
C01L C 0.9219(3) 0.1951(2) 0.2386(5) 0.0364(16) Uani 1 1 d . U . . .
C01M C 0.9314(3) 0.2920(2) 0.2344(4) 0.0336(15) Uani 1 1 d . U . . .
C01N C 0.5545(4) -0.1342(3) 0.0793(6) 0.0459(18) Uani 1 1 d . U . . .
C01O C 0.7314(4) -0.1277(3) 0.1390(6) 0.0465(18) Uani 1 1 d . U . . .
C01P C 1.0004(3) 0.2927(2) 0.4006(5) 0.0347(15) Uani 1 1 d . U . . .
C01Q C 0.9709(3) 0.2951(2) 0.1890(5) 0.0358(16) Uani 1 1 d . U . . .
C01R C 0.8853(4) 0.1296(3) 0.2693(6) 0.0484(19) Uani 1 1 d . U . . .
C01S C 0.5351(4) 0.4072(3) 0.2421(6) 0.0446(18) Uani 1 1 d . U . . .
C01T C 1.1160(3) 0.2800(2) 0.2641(5) 0.0356(16) Uani 1 1 d . U . . .
C01U C 0.4289(3) 0.4316(3) 0.1286(6) 0.0429(17) Uani 1 1 d . U . . .
C01V C 0.9893(3) 0.1670(2) 0.4301(5) 0.0365(16) Uani 1 1 d . U . . .
C01W C 1.0996(3) 0.2588(2) 0.0428(5) 0.0384(17) Uani 1 1 d . U . . .
H01A H 1.119242 0.273658 0.077169 0.046 Uiso 1 1 calc R U . . .
H01B H 1.087626 0.273526 0.000564 0.046 Uiso 1 1 calc R U . . .
C01X C 1.0151(3) 0.2590(2) 0.3842(5) 0.0342(15) Uani 1 1 d . U . . .
C01Y C 1.0576(3) 0.2443(2) 0.0845(5) 0.0387(17) Uani 1 1 d . U . . .
H01C H 1.036160 0.231118 0.049465 0.046 Uiso 1 1 calc R U . . .
H01D H 1.069085 0.228295 0.124717 0.046 Uiso 1 1 calc R U . . .
C01Z C 1.0717(3) 0.2222(2) 0.3212(5) 0.0343(15) Uani 1 1 d . U . . .
C020 C 1.1112(3) 0.2165(2) 0.2770(5) 0.0349(15) Uani 1 1 d . U . . .
C021 C 0.4104(4) 0.4614(3) 0.0923(5) 0.0435(18) Uani 1 1 d . U . . .
C022 C 0.8002(3) 0.2440(3) 0.3893(5) 0.0414(17) Uani 1 1 d . U . . .
C023 C 0.8607(3) 0.2204(2) 0.3160(5) 0.0391(17) Uani 1 1 d . U . . .
C024 C 1.1337(3) 0.2460(2) 0.2487(5) 0.0350(16) Uani 1 1 d . U . . .
C025 C 0.4915(4) 0.4049(3) 0.2040(6) 0.0445(18) Uani 1 1 d . U . . .
C026 C 0.8833(3) 0.1909(2) 0.2846(5) 0.0379(16) Uani 1 1 d . U . . .
C027 C 0.9935(3) 0.2297(2) 0.4115(5) 0.0342(15) Uani 1 1 d . U . . .
C028 C 0.8169(3) 0.2789(3) 0.3735(5) 0.0396(17) Uani 1 1 d . U . . .
C029 C 0.7589(4) 0.1563(3) 0.3231(6) 0.0458(18) Uani 1 1 d . U . . .
C02A C 1.1304(4) 0.2294(3) 0.0125(5) 0.0432(19) Uani 1 1 d . U . . .
H02I H 1.143949 0.215585 0.055028 0.052 Uiso 1 1 calc R U . . .
H02J H 1.110296 0.213760 -0.019329 0.052 Uiso 1 1 calc R U . . .
C02B C 0.5387(4) 0.4691(3) 0.2189(5) 0.0435(18) Uani 1 1 d . U . . .
C02C C 0.8635(3) 0.1585(3) 0.3016(5) 0.0413(17) Uani 1 1 d . U . . .
C02D C 0.9775(3) 0.2311(2) 0.1747(5) 0.0359(16) Uani 1 1 d . U . . .
C02E C 1.0504(3) 0.1309(2) 0.3679(5) 0.0366(16) Uani 1 1 d . U . . .
C02F C 0.9380(3) 0.2656(2) 0.4754(5) 0.0370(16) Uani 1 1 d . U . . .
C02G C 0.4702(3) 0.4354(3) 0.1721(5) 0.0427(18) Uani 1 1 d . U . . .
C02H C 0.8775(3) 0.2540(2) 0.2988(5) 0.0382(16) Uani 1 1 d . U . . .
C02I C 0.5200(4) 0.0270(3) 0.1460(6) 0.0465(19) Uani 1 1 d . U . . .
C02J C 0.6218(4) -0.0272(3) 0.2049(6) 0.0457(18) Uani 1 1 d . U . . .
C02K C 0.9675(4) 0.3574(2) 0.1833(6) 0.0429(19) Uani 1 1 d . U . . .
H02K H 0.962402 0.360038 0.237716 0.051 Uiso 1 1 calc R U . . .
H02L H 0.935986 0.357709 0.156273 0.051 Uiso 1 1 calc R U . . .
C02L C 0.4945(4) 0.4667(3) 0.1802(5) 0.0429(18) Uani 1 1 d . U . . .
C02M C 0.5060(4) -0.0331(3) 0.0983(6) 0.0465(19) Uani 1 1 d . U . . .
C02N C 0.6491(4) -0.0025(3) 0.2417(6) 0.0479(19) Uani 1 1 d . U . . .
C02O C 0.9637(4) 0.3584(2) 0.4509(6) 0.0431(19) Uani 1 1 d . U . . .
H02A H 0.966157 0.360897 0.395892 0.052 Uiso 1 1 calc R U . . .
H02B H 0.996371 0.358790 0.473934 0.052 Uiso 1 1 calc R U . . .
C02P C 0.8228(3) 0.2145(3) 0.3605(5) 0.0398(17) Uani 1 1 d . U . . .
C02Q C 0.8338(3) 0.2585(3) 0.5939(5) 0.0423(18) Uani 1 1 d . U . . .
H02C H 0.814125 0.273582 0.560207 0.051 Uiso 1 1 calc R U . . .
H02D H 0.845898 0.272885 0.636579 0.051 Uiso 1 1 calc R U . . .
C02R C 0.5591(4) 0.4393(3) 0.2486(6) 0.0450(18) Uani 1 1 d . U . . .
C02S C 0.6377(4) -0.0620(3) 0.1985(6) 0.0452(18) Uani 1 1 d . U . . .
C02T C 0.5774(4) -0.0175(3) 0.1720(6) 0.0461(18) Uani 1 1 d . U . . .
C02U C 1.1748(4) 0.1596(3) 0.3222(6) 0.0462(18) Uani 1 1 d . U . . .
C02V C 0.8030(3) 0.2293(3) 0.6234(6) 0.046(2) Uani 1 1 d . U . . .
H02E H 0.823146 0.213059 0.653973 0.055 Uiso 1 1 calc R U . . .
H02F H 0.788676 0.216013 0.580666 0.055 Uiso 1 1 calc R U . . .
C02W C 0.5637(4) 0.5012(3) 0.2195(5) 0.0460(18) Uani 1 1 d . U . . .
C02X C 0.4690(4) 0.3729(3) 0.1897(6) 0.0456(18) Uani 1 1 d . U . . .
C02Y C 0.5994(4) -0.1440(2) 0.1155(6) 0.0432(18) Uani 1 1 d . U . . .
C02Z C 1.2152(3) 0.2587(3) 0.2117(6) 0.0462(19) Uani 1 1 d . U . . .
H02G H 1.217127 0.269490 0.262287 0.055 Uiso 1 1 calc R U . . .
H02H H 1.217820 0.277410 0.173694 0.055 Uiso 1 1 calc R U . . .
C030 C 0.9548(3) 0.2319(2) 0.4604(5) 0.0354(16) Uani 1 1 d . U . . .
C031 C 0.9988(4) 0.3862(3) 0.1555(6) 0.049(2) Uani 1 1 d . U . . .
H03S H 1.030110 0.385243 0.182943 0.058 Uiso 1 1 calc R U . . .
H03T H 1.004513 0.382429 0.101504 0.058 Uiso 1 1 calc R U . . .
C032 C 0.7481(4) 0.1668(3) 0.2493(6) 0.051(2) Uani 1 1 d . U . . .
H032 H 0.770501 0.180218 0.222712 0.062 Uiso 1 1 calc R U . . .
C033 C 0.4778(4) 0.4965(3) 0.1436(5) 0.0429(18) Uani 1 1 d . U . . .
C034 C 0.7106(4) -0.0482(3) 0.2637(7) 0.052(2) Uani 1 1 d . U . . .
C035 C 0.4900(4) 0.0017(3) 0.1049(5) 0.0457(18) Uani 1 1 d . U . . .
C036 C 0.6817(4) -0.0727(3) 0.2261(6) 0.0478(19) Uani 1 1 d . U . . .
C037 C 0.4356(4) 0.4944(3) 0.1006(5) 0.0460(18) Uani 1 1 d . U . . .
C038 C 0.6078(4) 0.5023(3) 0.2566(6) 0.0483(19) Uani 1 1 d . U . . .
C039 C 0.7051(4) 0.1579(3) 0.2153(7) 0.056(2) Uani 1 1 d . U . . .
H039 H 0.697934 0.165075 0.165069 0.067 Uiso 1 1 calc R U . . .
C03A C 0.6293(4) 0.4706(3) 0.2857(6) 0.051(2) Uani 1 1 d . U . . .
C03B C 0.6048(4) 0.4386(3) 0.2811(6) 0.0499(19) Uani 1 1 d . U . . .
C03C C 1.1803(4) 0.1667(3) 0.3998(6) 0.050(2) Uani 1 1 d . U . . .
H03C H 1.154044 0.176041 0.425471 0.060 Uiso 1 1 calc R U . . .
C03D C 0.7259(4) 0.1373(3) 0.3601(6) 0.053(2) Uani 1 1 d . U . . .
H03U H 0.733097 0.129422 0.409798 0.063 Uiso 1 1 calc R U . . .
C03E C 0.6090(3) -0.0864(3) 0.1581(6) 0.0438(18) Uani 1 1 d . U . . .
C03F C 0.6269(3) -0.1205(2) 0.1545(5) 0.0415(17) Uani 1 1 d . U . . .
C03H C 0.8757(3) 0.2445(3) 0.5516(5) 0.0394(17) Uani 1 1 d . U . . .
H03A H 0.897488 0.231426 0.586159 0.047 Uiso 1 1 calc R U . . .
H03B H 0.864161 0.228498 0.511353 0.047 Uiso 1 1 calc R U . . .
C03I C 1.2547(4) 0.2323(3) 0.2036(6) 0.053(2) Uani 1 1 d . U . . .
H03D H 1.252582 0.214778 0.244207 0.064 Uiso 1 1 calc R U . . .
H03E H 1.285880 0.244284 0.210054 0.064 Uiso 1 1 calc R U . . .
C03J C 0.5648(4) -0.0769(3) 0.1276(6) 0.0454(18) Uani 1 1 d . U . . .
C03K C 0.5635(4) 0.0171(3) 0.1786(6) 0.0463(18) Uani 1 1 d . U . . .
C03L C 0.6937(4) -0.0127(3) 0.2732(7) 0.054(2) Uani 1 1 d . U . . .
C03M C 0.5375(4) 0.3460(3) 0.2551(7) 0.051(2) Uani 1 1 d . U . . .
C03N C 0.6483(5) -0.2252(3) 0.0443(7) 0.058(2) Uani 1 1 d . U . . .
H03N H 0.654394 -0.234872 -0.005962 0.070 Uiso 1 1 calc R U . . .
H03O H 0.622887 -0.239424 0.066647 0.070 Uiso 1 1 calc R U . . .
C03O C 0.5494(4) -0.0417(3) 0.1322(6) 0.0454(18) Uani 1 1 d . U . . .
C03P C 1.1165(4) 0.3369(3) 0.2057(7) 0.054(2) Uani 1 1 d . U . . .
H03F H 1.108989 0.352450 0.248043 0.065 Uiso 1 1 calc R U . . .
H03G H 1.086375 0.330248 0.178879 0.065 Uiso 1 1 calc R U . . .
C03Q C 0.7696(4) -0.1493(3) 0.1584(6) 0.048(2) Uani 1 1 d . U . . .
H03Q H 0.771634 -0.160408 0.206051 0.058 Uiso 1 1 calc R U . . .
C03R C 0.6131(4) 0.5643(3) 0.2578(7) 0.059(2) Uani 1 1 d . U . . .
H03Y H 0.584549 0.565373 0.289041 0.071 Uiso 1 1 calc R U . . .
H H 0.602920 0.568246 0.204700 0.071 Uiso 1 1 calc R U . . .
C03S C 0.4927(4) 0.3431(3) 0.2166(7) 0.053(2) Uani 1 1 d . U . . .
C03T C 0.5365(3) -0.1000(3) 0.0857(5) 0.0423(17) Uani 1 1 d . U . . .
C03U C 0.4222(5) 0.5656(4) -0.0316(7) 0.069(3) Uani 1 1 d . U . . .
H03Z H 0.390086 0.573608 -0.017765 0.083 Uiso 1 1 calc R U . . .
HA H 0.424483 0.567765 -0.086692 0.083 Uiso 1 1 calc R U . . .
C03V C 0.9430(4) 0.0990(3) 0.4529(8) 0.062(2) Uani 1 1 d . U . . .
H03H H 0.924087 0.112267 0.414572 0.074 Uiso 1 1 calc R U . . .
H03I H 0.933993 0.106893 0.503415 0.074 Uiso 1 1 calc R U . . .
C03W C 0.9350(4) 0.3876(3) 0.4812(6) 0.050(2) Uani 1 1 d . U . . .
H03J H 0.933471 0.384947 0.536350 0.060 Uiso 1 1 calc R U . . .
H03K H 0.901956 0.385983 0.459891 0.060 Uiso 1 1 calc R U . . .
C03X C 1.1706(4) 0.2436(3) -0.0330(6) 0.053(2) Uani 1 1 d . U . . .
H03V H 1.157461 0.253512 -0.080015 0.080 Uiso 1 1 calc R U . . .
H03W H 1.192785 0.224703 -0.044310 0.080 Uiso 1 1 calc R U . . .
H03X H 1.187600 0.261814 -0.004231 0.080 Uiso 1 1 calc R U . . .
C03Y C 0.6308(4) -0.1883(3) 0.0356(6) 0.054(2) Uani 1 1 d . U . . .
H03P H 0.656842 -0.172758 0.019667 0.065 Uiso 1 1 calc R U . . .
H03R H 0.604127 -0.186979 -0.002289 0.065 Uiso 1 1 calc R U . . .
C03Z C 0.9551(5) 0.4238(3) 0.4636(7) 0.062(3) Uani 1 1 d . U . . .
H03L H 0.988060 0.425438 0.485233 0.074 Uiso 1 1 calc R U . . .
H03M H 0.956847 0.426351 0.408485 0.074 Uiso 1 1 calc R U . . .
C040 C 0.8322(5) 0.3497(4) 0.5832(7) 0.062(3) Uani 1 1 d . U . . .
H4 H 0.852915 0.331629 0.562971 0.094 Uiso 1 1 calc R U . . .
HB H 0.828940 0.346017 0.637180 0.094 Uiso 1 1 calc R U . . .
HC H 0.846303 0.372722 0.574641 0.094 Uiso 1 1 calc R U . . .
C041 C 0.4282(5) 0.5285(3) -0.0099(6) 0.061(2) Uani 1 1 d . U . . .
H18 H 0.407249 0.513754 -0.042735 0.073 Uiso 1 1 calc R U . . .
HD H 0.461654 0.521249 -0.016938 0.073 Uiso 1 1 calc R U . . .
C042 C 0.8557(3) 0.2835(3) 0.3265(5) 0.0389(16) Uani 1 1 d . U . . .
C043 C 0.5591(4) 0.3778(3) 0.2677(6) 0.0471(19) Uani 1 1 d . U . . .
C044 C 0.8017(5) -0.1386(4) 0.0353(8) 0.065(3) Uani 1 1 d . U . . .
H044 H 0.825326 -0.142930 -0.000548 0.078 Uiso 1 1 calc R U . . .
C045 C 0.9903(4) 0.0943(3) 0.2245(7) 0.058(2) Uani 1 1 d . U . . .
H5 H 0.987027 0.088652 0.278328 0.070 Uiso 1 1 calc R U . . .
HE H 1.013082 0.113941 0.220470 0.070 Uiso 1 1 calc R U . . .
C046 C 0.8056(4) -0.1542(3) 0.1048(7) 0.057(2) Uani 1 1 d . U . . .
H046 H 0.832542 -0.168365 0.117168 0.069 Uiso 1 1 calc R U . . .
C047 C 0.4162(4) -0.0075(3) 0.0375(6) 0.056(2) Uani 1 1 d . U . . .
H04H H 0.408184 -0.027904 0.068674 0.067 Uiso 1 1 calc R U . . .
H04I H 0.430818 -0.015993 -0.008927 0.067 Uiso 1 1 calc R U . . .
C048 C 0.7833(4) 0.3478(4) 0.5439(7) 0.061(3) Uani 1 1 d . U . . .
H6 H 0.760630 0.362251 0.572042 0.073 Uiso 1 1 calc R U . . .
HF H 0.771844 0.323417 0.544937 0.073 Uiso 1 1 calc R U . . .
C049 C 0.6624(3) 0.3761(3) 0.2554(5) 0.068(2) Uani 1 1 d G U . . .
C05B C 0.6979(4) 0.3552(3) 0.2882(5) 0.091(3) Uani 1 1 d G U . . .
H19 H 0.697378 0.349870 0.340275 0.109 Uiso 1 1 calc R U . . .
C065 C 0.7341(3) 0.3420(3) 0.2448(7) 0.105(4) Uani 1 1 d G U . . .
H065 H 0.758315 0.327704 0.267194 0.126 Uiso 1 1 calc R U . . .
C05W C 0.7348(4) 0.3498(3) 0.1686(7) 0.108(4) Uani 1 1 d G U . . .
H20 H 0.759550 0.340762 0.138956 0.129 Uiso 1 1 calc R U . . .
C068 C 0.6993(4) 0.3707(3) 0.1359(5) 0.115(4) Uani 1 1 d G U . . .
H068 H 0.699849 0.375987 0.083798 0.138 Uiso 1 1 calc R U . . .
C05V C 0.6631(4) 0.3839(3) 0.1793(5) 0.100(3) Uani 1 1 d G U . . .
H21 H 0.638911 0.398153 0.156879 0.120 Uiso 1 1 calc R U . . .
C04A C 1.0081(5) 0.0626(3) 0.1819(8) 0.063(2) Uani 1 1 d . U . . .
H7 H 1.042446 0.058897 0.194252 0.075 Uiso 1 1 calc R U . . .
HG H 1.004390 0.066769 0.127228 0.075 Uiso 1 1 calc R U . . .
C04B C 0.6814(4) 0.1291(4) 0.3259(8) 0.064(2) Uani 1 1 d . U . . .
H8 H 0.658093 0.116927 0.353242 0.077 Uiso 1 1 calc R U . . .
C04C C 1.2530(4) 0.2135(3) 0.1282(7) 0.061(3) Uani 1 1 d . U . . .
H04A H 1.221620 0.201964 0.120533 0.073 Uiso 1 1 calc R U . . .
H04B H 1.256739 0.230690 0.087273 0.073 Uiso 1 1 calc R U . . .
C04D C 0.8133(4) 0.3380(3) 0.4129(6) 0.052(2) Uani 1 1 d . U . . .
H9 H 0.815151 0.348656 0.362487 0.062 Uiso 1 1 calc R U . . .
HH H 0.846132 0.335834 0.434812 0.062 Uiso 1 1 calc R U . . .
C04E C 0.9794(5) 0.0293(3) 0.2032(9) 0.072(3) Uani 1 1 d . U . . .
H10 H 0.981215 0.025970 0.258343 0.087 Uiso 1 1 calc R U . . .
HI H 0.945413 0.032233 0.187549 0.087 Uiso 1 1 calc R U . . .
C04F C 0.3719(4) 0.0130(3) 0.0181(7) 0.060(2) Uani 1 1 d . U . . .
H04J H 0.380288 0.032875 -0.014390 0.072 Uiso 1 1 calc R U . . .
H04K H 0.358830 0.022587 0.064749 0.072 Uiso 1 1 calc R U . . .
C04G C 0.2948(5) 0.4411(3) -0.0005(7) 0.062(2) Uani 1 1 d . U . . .
H22 H 0.280274 0.462516 0.019697 0.075 Uiso 1 1 calc R U . . .
HJ H 0.271575 0.421839 0.004581 0.075 Uiso 1 1 calc R U . . .
C04H C 0.5280(5) 0.0863(3) 0.1724(8) 0.066(3) Uani 1 1 d . U . . .
H04M H 0.555292 0.088765 0.138927 0.079 Uiso 1 1 calc R U . . .
H04N H 0.540766 0.081414 0.223828 0.079 Uiso 1 1 calc R U . . .
C04I C 0.6494(5) 0.5915(3) 0.2832(7) 0.066(3) Uani 1 1 d . U . . .
H23 H 0.636856 0.614809 0.268963 0.079 Uiso 1 1 calc R U . . .
HK H 0.679035 0.587743 0.255484 0.079 Uiso 1 1 calc R U . . .
C04J C 0.7278(4) -0.1120(3) 0.0680(7) 0.057(2) Uani 1 1 d . U . . .
H04P H 0.700876 -0.098015 0.054351 0.068 Uiso 1 1 calc R U . . .
C04K C 0.3392(4) 0.4326(3) 0.0452(7) 0.056(2) Uani 1 1 d . U . . .
H24 H 0.330823 0.425807 0.096720 0.067 Uiso 1 1 calc R U . . .
HL H 0.356314 0.412962 0.022152 0.067 Uiso 1 1 calc R U . . .
C04L C 1.2132(4) 0.1460(3) 0.2876(8) 0.061(2) Uani 1 1 d . U . . .
H04L H 1.210746 0.140226 0.235808 0.073 Uiso 1 1 calc R U . . .
C04M C 1.1505(5) 0.3551(3) 0.1520(8) 0.066(3) Uani 1 1 d . U . . .
H04C H 1.180407 0.361071 0.180366 0.079 Uiso 1 1 calc R U . . .
H04D H 1.158815 0.338409 0.112103 0.079 Uiso 1 1 calc R U . . .
C04N C 0.6720(4) 0.1384(3) 0.2542(8) 0.062(2) Uani 1 1 d . U . . .
H11 H 0.642685 0.131756 0.230009 0.075 Uiso 1 1 calc R U . . .
C04O C 1.2222(4) 0.1605(3) 0.4395(8) 0.061(2) Uani 1 1 d . U . . .
H04O H 1.224583 0.165078 0.491896 0.073 Uiso 1 1 calc R U . . .
C04P C 0.4836(5) -0.1617(4) 0.0344(10) 0.075(3) Uani 1 1 d . U . . .
H04R H 0.470873 -0.143427 0.000007 0.091 Uiso 1 1 calc R U . . .
H04S H 0.470577 -0.157875 0.084645 0.091 Uiso 1 1 calc R U . . .
C04Q C 1.2605(5) 0.1477(3) 0.4029(8) 0.067(3) Uani 1 1 d . U . . .
H04Q H 1.289802 0.143706 0.429919 0.080 Uiso 1 1 calc R U . . .
C04R C 0.7957(5) -0.0416(4) 0.2698(9) 0.074(3) Uani 1 1 d . U . . .
H04T H 0.819687 -0.040001 0.311693 0.089 Uiso 1 1 calc R U . . .
H04U H 0.787611 -0.017553 0.253505 0.089 Uiso 1 1 calc R U . . .
C04S C 0.7634(4) 0.2437(4) 0.6712(7) 0.059(3) Uani 1 1 d . U . . .
H04E H 0.745127 0.261204 0.642383 0.089 Uiso 1 1 calc R U . . .
H04F H 0.777554 0.254482 0.716627 0.089 Uiso 1 1 calc R U . . .
H04G H 0.742186 0.224655 0.685411 0.089 Uiso 1 1 calc R U . . .
C04T C 0.7832(4) 0.3603(3) 0.4627(7) 0.059(2) Uani 1 1 d . U . . .
H12 H 0.749942 0.360518 0.442157 0.071 Uiso 1 1 calc R U . . .
HM H 0.795315 0.384602 0.461567 0.071 Uiso 1 1 calc R U . . .
C04U C 0.4271(6) 0.3036(4) 0.2162(13) 0.096(3) Uani 1 1 d . U . . .
H25 H 0.408646 0.313254 0.172584 0.115 Uiso 1 1 calc R U . . .
HN H 0.417390 0.316536 0.261282 0.115 Uiso 1 1 calc R U . . .
C04V C 0.9771(5) 0.4216(3) 0.1657(8) 0.063(3) Uani 1 1 d . U . . .
H13 H 0.970391 0.424943 0.219451 0.076 Uiso 1 1 calc R U . . .
HO H 0.946323 0.422715 0.136867 0.076 Uiso 1 1 calc R U . . .
C04W C 0.4985(6) 0.1209(3) 0.1723(9) 0.077(3) Uani 1 1 d . U . . .
H04V H 0.489467 0.127195 0.119832 0.092 Uiso 1 1 calc R U . . .
H04W H 0.468708 0.117051 0.199569 0.092 Uiso 1 1 calc R U . . .
C04X C 0.7023(5) 0.0300(4) 0.3685(8) 0.071(3) Uani 1 1 d D U . . .
H04X H 0.678055 0.016600 0.395684 0.085 Uiso 1 1 calc R U . . .
H04Y H 0.686569 0.050222 0.343813 0.085 Uiso 1 1 calc R U . . .
C04Y C 0.6940(5) -0.2283(3) 0.0938(7) 0.064(3) Uani 1 1 d . U . . .
H04Z H 0.719269 -0.213564 0.072458 0.076 Uiso 1 1 calc R U . . .
HP H 0.687740 -0.219456 0.144708 0.076 Uiso 1 1 calc R U . . .
C04Z C 0.7646(5) -0.1171(4) 0.0172(7) 0.066(3) Uani 1 1 d . U . . .
H04 H 0.763450 -0.105487 -0.029881 0.079 Uiso 1 1 calc R U . . .
C050 C 0.3332(5) -0.0091(3) -0.0226(8) 0.067(3) Uani 1 1 d . U . . .
H05T H 0.345730 -0.018718 -0.069581 0.080 Uiso 1 1 calc R U . . .
H05U H 0.324016 -0.028842 0.009746 0.080 Uiso 1 1 calc R U . . .
C051 C 1.2570(5) 0.1405(4) 0.3286(8) 0.068(3) Uani 1 1 d . U . . .
H051 H 1.283998 0.131790 0.303641 0.082 Uiso 1 1 calc R U . . .
C052 C 0.8169(5) -0.0608(4) 0.2059(9) 0.078(3) Uani 1 1 d . U . . .
H05V H 0.794266 -0.059996 0.162073 0.094 Uiso 1 1 calc R U . . .
H05W H 0.821450 -0.085518 0.220257 0.094 Uiso 1 1 calc R U . . .
C053 C 0.6622(5) 0.5918(4) 0.3667(8) 0.069(3) Uani 1 1 d . U . . .
H26 H 0.673372 0.568216 0.381779 0.083 Uiso 1 1 calc R U . . .
HQ H 0.688955 0.608227 0.376067 0.083 Uiso 1 1 calc R U . . .
C054 C 1.4055(7) 0.1499(5) 0.4224(10) 0.089(4) Uani 1 1 d . U . . .
C055 C 1.2924(6) 0.1866(4) 0.1254(9) 0.081(4) Uani 1 1 d . U . . .
H05A H 1.287888 0.172303 0.080024 0.122 Uiso 1 1 calc R U . . .
H05B H 1.291422 0.171565 0.169857 0.122 Uiso 1 1 calc R U . . .
H05C H 1.323442 0.198345 0.124411 0.122 Uiso 1 1 calc R U . . .
C056 C 0.3042(5) 0.4465(4) -0.0837(8) 0.070(3) Uani 1 1 d . U . . .
H27 H 0.320598 0.425802 -0.103574 0.084 Uiso 1 1 calc R U . . .
HR H 0.325278 0.466987 -0.089621 0.084 Uiso 1 1 calc R U . . .
C057 C 0.4597(6) 0.5885(4) 0.0066(9) 0.081(3) Uani 1 1 d . U . . .
H28 H 0.491730 0.580424 -0.007479 0.097 Uiso 1 1 calc R U . . .
HS H 0.457513 0.586037 0.061675 0.097 Uiso 1 1 calc R U . . .
C058 C 0.9345(5) 0.0586(4) 0.4434(10) 0.082(3) Uani 1 1 d . U . . .
H05D H 0.943202 0.051695 0.392052 0.099 Uiso 1 1 calc R U . . .
H05E H 0.956162 0.046068 0.479256 0.099 Uiso 1 1 calc R U . . .
N059 N 1.4030(7) 0.1248(5) 0.3959(9) 0.111(5) Uani 1 1 d . U . . .
C05A C 1.0959(5) 0.0837(4) 0.4142(8) 0.072(3) Uani 1 1 d . U . . .
H05F H 1.075330 0.075777 0.454943 0.086 Uiso 1 1 calc R U . . .
H05G H 1.118641 0.101265 0.434835 0.086 Uiso 1 1 calc R U . . .
C05C C 0.7422(5) 0.0421(5) 0.4228(8) 0.092(3) Uani 1 1 d D U . . .
H05X H 0.764079 0.057695 0.395962 0.110 Uiso 1 1 calc R U . . .
H05Y H 0.760808 0.021628 0.440854 0.110 Uiso 1 1 calc R U . . .
C05D C 1.4129(8) 0.1817(5) 0.4641(12) 0.104(5) Uani 1 1 d . U . . .
H36 H 1.423534 0.200044 0.430230 0.157 Uiso 1 1 calc R U . . .
HT H 1.437281 0.177878 0.503943 0.157 Uiso 1 1 calc R U . . .
HU H 1.382870 0.188718 0.486383 0.157 Uiso 1 1 calc R U . . .
C05E C 0.7115(6) -0.2652(4) 0.0995(8) 0.080(4) Uani 1 1 d . U . . .
H05Z H 0.688731 -0.279161 0.127227 0.120 Uiso 1 1 calc R U . . .
HV H 0.742747 -0.265603 0.126044 0.120 Uiso 1 1 calc R U . . .
HW H 0.714591 -0.274866 0.048981 0.120 Uiso 1 1 calc R U . . .
C05F C 0.4696(5) -0.1973(4) 0.0054(11) 0.088(3) Uani 1 1 d . U . . .
H05 H 0.434256 -0.198281 0.000613 0.106 Uiso 1 1 calc R U . . .
HX H 0.482031 -0.200026 -0.045633 0.106 Uiso 1 1 calc R U . . .
C05G C 0.9260(7) 0.4534(4) 0.4937(9) 0.085(4) Uani 1 1 d . U . . .
H05H H 0.894334 0.453525 0.468471 0.127 Uiso 1 1 calc R U . . .
H05I H 0.942154 0.475560 0.484256 0.127 Uiso 1 1 calc R U . . .
H05J H 0.922471 0.450358 0.547837 0.127 Uiso 1 1 calc R U . . .
C05H C 0.6210(5) 0.6021(4) 0.4153(8) 0.074(3) Uani 1 1 d . U . . .
H29 H 0.606862 0.623936 0.396442 0.111 Uiso 1 1 calc R U . . .
HY H 0.632780 0.605390 0.467210 0.111 Uiso 1 1 calc R U . . .
HZ H 0.596727 0.583675 0.413587 0.111 Uiso 1 1 calc R U . . .
C05I C 0.5808(6) 0.2941(4) 0.2318(9) 0.083(3) Uani 1 1 d . U . . .
H30 H 0.605059 0.307321 0.204155 0.100 Uiso 1 1 calc R U . . .
H37 H 0.556159 0.285732 0.195052 0.100 Uiso 1 1 calc R U . . .
C05J C 0.4539(8) 0.6273(5) -0.0148(11) 0.106(5) Uani 1 1 d . U . . .
H31 H 0.463815 0.630847 -0.066496 0.159 Uiso 1 1 calc R U . . .
H38 H 0.473959 0.641618 0.019349 0.159 Uiso 1 1 calc R U . . .
H39 H 0.420428 0.634235 -0.010695 0.159 Uiso 1 1 calc R U . . .
C05K C 0.9995(7) -0.0024(4) 0.1652(11) 0.098(5) Uani 1 1 d . U . . .
H14 H 0.997553 0.000858 0.110611 0.146 Uiso 1 1 calc R U . . .
H40 H 0.981009 -0.023071 0.178627 0.146 Uiso 1 1 calc R U . . .
H41 H 1.032941 -0.005607 0.181620 0.146 Uiso 1 1 calc R U . . .
C05L C 0.2564(6) 0.4525(5) -0.1289(10) 0.091(4) Uani 1 1 d . U . . .
H32 H 0.262345 0.451897 -0.182829 0.136 Uiso 1 1 calc R U . . .
H42 H 0.243128 0.475275 -0.115793 0.136 Uiso 1 1 calc R U . . .
H43 H 0.233632 0.434104 -0.116720 0.136 Uiso 1 1 calc R U . . .
C05M C 0.8501(6) 0.0739(4) 0.2327(9) 0.090(3) Uani 1 1 d D U . . .
H15 H 0.854123 0.049530 0.249975 0.108 Uiso 1 1 calc R U . . .
H44 H 0.867785 0.076557 0.185829 0.108 Uiso 1 1 calc R U . . .
C05N C 0.4138(7) 0.2672(5) 0.2250(16) 0.122(4) Uani 1 1 d . U . . .
H33 H 0.406054 0.265093 0.278591 0.146 Uiso 1 1 calc R U . . .
H45 H 0.383001 0.265013 0.196604 0.146 Uiso 1 1 calc R U . . .
C05O C 0.2893(6) 0.0138(5) -0.0408(11) 0.094(5) Uani 1 1 d . U . . .
H1 H 0.265042 0.000006 -0.068448 0.140 Uiso 1 1 calc R U . . .
H46 H 0.298691 0.033685 -0.071548 0.140 Uiso 1 1 calc R U . . .
H47 H 0.276022 0.022331 0.006048 0.140 Uiso 1 1 calc R U . . .
C05P C 1.1315(6) 0.3870(4) 0.1164(9) 0.078(3) Uani 1 1 d . U . . .
H05K H 1.118305 0.402267 0.155387 0.094 Uiso 1 1 calc R U . . .
H05L H 1.104992 0.380646 0.080753 0.094 Uiso 1 1 calc R U . . .
C05Q C 0.8640(6) -0.0459(5) 0.1836(10) 0.089(4) Uani 1 1 d . U . . .
H2 H 0.884586 -0.042125 0.229171 0.107 Uiso 1 1 calc R U . . .
H48 H 0.858633 -0.022962 0.159148 0.107 Uiso 1 1 calc R U . . .
C05R C 1.0106(6) 0.4519(4) 0.1392(10) 0.088(4) Uani 1 1 d . U . . .
H16 H 1.020704 0.447144 0.088048 0.131 Uiso 1 1 calc R U . . .
H49 H 1.038729 0.453487 0.173138 0.131 Uiso 1 1 calc R U . . .
H50 H 0.993064 0.474072 0.139784 0.131 Uiso 1 1 calc R U . . .
C05S C 0.5251(7) 0.1498(4) 0.2074(10) 0.088(4) Uani 1 1 d . U . . .
H3 H 0.507304 0.171754 0.197247 0.106 Uiso 1 1 calc R U . . .
H51 H 0.556354 0.151861 0.183354 0.106 Uiso 1 1 calc R U . . .
C05T C 0.7172(5) 0.2489(5) 0.4066(9) 0.092(3) Uani 1 1 d D U . . .
H17 H 0.708911 0.234144 0.362487 0.110 Uiso 1 1 calc R U . . .
H52 H 0.717311 0.273604 0.390037 0.110 Uiso 1 1 calc R U . . .
C05U C 1.1224(7) 0.0535(4) 0.3830(11) 0.093(3) Uani 1 1 d . U . . .
H05M H 1.145906 0.044938 0.421538 0.111 Uiso 1 1 calc R U . . .
H05N H 1.140350 0.061424 0.339193 0.111 Uiso 1 1 calc R U . . .
C05X C 0.8864(7) 0.0478(5) 0.4554(12) 0.101(4) Uani 1 1 d . U . . .
H05O H 0.863492 0.062918 0.427227 0.122 Uiso 1 1 calc R U . . .
H05P H 0.879353 0.048937 0.509477 0.122 Uiso 1 1 calc R U . . .
C05Y C 0.6036(8) 0.2642(5) 0.2702(11) 0.103(4) Uani 1 1 d . U . . .
H34 H 0.625488 0.273550 0.310086 0.124 Uiso 1 1 calc R U . . .
H53 H 0.578231 0.251136 0.295528 0.124 Uiso 1 1 calc R U . . .
C05Z C 0.8827(9) 0.0094(5) 0.4265(13) 0.124(6) Uani 1 1 d . U . . .
H05Q H 0.868080 0.009173 0.375763 0.186 Uiso 1 1 calc R U . . .
H05R H 0.862931 -0.004252 0.460175 0.186 Uiso 1 1 calc R U . . .
H05S H 0.914710 -0.000872 0.425459 0.186 Uiso 1 1 calc R U . . .
C060 C 0.4855(7) -0.2261(5) 0.0496(13) 0.107(4) Uani 1 1 d . U . . .
H06I H 0.471593 -0.223926 0.099778 0.129 Uiso 1 1 calc R U . . .
H06J H 0.520626 -0.224267 0.056767 0.129 Uiso 1 1 calc R U . . .
C061 C 0.6297(8) 0.2400(5) 0.2275(12) 0.113(5) Uani 1 1 d . U . . .
H06W H 0.641849 0.221438 0.261705 0.136 Uiso 1 1 calc R U . . .
H06X H 0.657728 0.252176 0.207495 0.136 Uiso 1 1 calc R U . . .
C062 C 0.5335(7) 0.1464(5) 0.2890(11) 0.099(5) Uani 1 1 d . U . . .
H06K H 0.502784 0.145519 0.313724 0.149 Uiso 1 1 calc R U . . .
H06L H 0.551917 0.166506 0.307819 0.149 Uiso 1 1 calc R U . . .
H06M H 0.551403 0.124924 0.299782 0.149 Uiso 1 1 calc R U . . .
C063 C 0.7580(8) 0.4568(8) 0.3161(15) 0.136(5) Uani 1 1 d . U . . .
H06Y H 0.769486 0.469386 0.361744 0.163 Uiso 1 1 calc R U . . .
H54 H 0.745869 0.433845 0.332110 0.163 Uiso 1 1 calc R U . . .
C064 C 0.7982(6) 0.0805(5) 0.2157(9) 0.105(4) Uani 1 1 d D U . . .
H06S H 0.794793 0.105400 0.201782 0.126 Uiso 1 1 calc R U . . .
H06T H 0.781181 0.077197 0.262999 0.126 Uiso 1 1 calc R U . . .
C066 C 0.7134(6) 0.4789(6) 0.2773(12) 0.109(4) Uani 1 1 d . U . . .
H06Z H 0.720280 0.504268 0.278403 0.131 Uiso 1 1 calc R U . . .
H55 H 0.707620 0.471653 0.224436 0.131 Uiso 1 1 calc R U . . .
C067 C 0.7225(7) 0.0615(5) 0.4902(9) 0.112(4) Uani 1 1 d D U . . .
H06N H 0.746924 0.078295 0.509224 0.134 Uiso 1 1 calc R U . . .
H06O H 0.694118 0.075135 0.473094 0.134 Uiso 1 1 calc R U . . .
C069 C 1.0900(8) 0.0240(5) 0.3594(13) 0.106(4) Uani 1 1 d . U . . .
H06A H 1.071108 0.016734 0.402624 0.128 Uiso 1 1 calc R U . . .
H06B H 1.067500 0.032264 0.319222 0.128 Uiso 1 1 calc R U . . .
C06A C 0.6802(6) 0.2438(5) 0.4673(11) 0.120(4) Uani 1 1 d D U . . .
H06U H 0.688287 0.258896 0.511063 0.144 Uiso 1 1 calc R U . . .
H06V H 0.648103 0.250668 0.447288 0.144 Uiso 1 1 calc R U . . .
C06D C 1.1699(7) 0.4073(5) 0.0737(10) 0.094(5) Uani 1 1 d . U . . .
H06C H 1.182157 0.392610 0.033696 0.141 Uiso 1 1 calc R U . . .
H06D H 1.196170 0.413708 0.108752 0.141 Uiso 1 1 calc R U . . .
H06E H 1.155680 0.428493 0.051780 0.141 Uiso 1 1 calc R U . . .
C06E C 0.4366(9) 0.2385(6) 0.2103(18) 0.142(5) Uani 1 1 d . U . . .
H06 H 0.469058 0.240142 0.233634 0.170 Uiso 1 1 calc R U . . .
H56 H 0.440189 0.237145 0.155262 0.170 Uiso 1 1 calc R U . . .
C06F C 0.8895(8) -0.0699(6) 0.1301(14) 0.132(7) Uani 1 1 d . U . . .
H06P H 0.901217 -0.090553 0.157474 0.198 Uiso 1 1 calc R U . . .
H06Q H 0.916552 -0.057534 0.108850 0.198 Uiso 1 1 calc R U . . .
H06R H 0.867223 -0.077146 0.089489 0.198 Uiso 1 1 calc R U . . .
C06G C 1.1169(9) -0.0064(5) 0.3316(16) 0.136(7) Uani 1 1 d . U . . .
H06F H 1.125732 -0.002267 0.279526 0.204 Uiso 1 1 calc R U . . .
H06G H 1.096911 -0.027363 0.333745 0.204 Uiso 1 1 calc R U . . .
H06H H 1.145932 -0.009832 0.363024 0.204 Uiso 1 1 calc R U . . .
C06H C 0.4142(10) 0.2044(6) 0.2360(19) 0.160(8) Uani 1 1 d . U . . .
H35 H 0.416210 0.186946 0.195991 0.240 Uiso 1 1 calc R U . . .
H57 H 0.380678 0.208395 0.247285 0.240 Uiso 1 1 calc R U . . .
H58 H 0.431509 0.195956 0.281145 0.240 Uiso 1 1 calc R U . . .
C14 C 0.4739(8) -0.2624(6) 0.0193(17) 0.141(7) Uani 1 1 d . U . . .
H14A H 0.483284 -0.279930 0.057041 0.211 Uiso 1 1 calc R U . . .
H14B H 0.491354 -0.266463 -0.026625 0.211 Uiso 1 1 calc R U . . .
H14C H 0.439457 -0.264190 0.008066 0.211 Uiso 1 1 calc R U . . .
C18 C 0.7948(10) 0.4516(9) 0.2727(17) 0.155(6) Uani 1 1 d . U . . .
H18A H 0.809494 0.474552 0.262585 0.186 Uiso 1 1 calc R U . . .
H18B H 0.782383 0.442305 0.224015 0.186 Uiso 1 1 calc R U . . .
C26 C 0.8312(10) 0.4288(8) 0.3004(17) 0.159(8) Uani 1 1 d . U . . .
H26A H 0.859602 0.431429 0.270093 0.238 Uiso 1 1 calc R U . . .
H26B H 0.819873 0.404688 0.297411 0.238 Uiso 1 1 calc R U . . .
H26C H 0.839427 0.434694 0.352810 0.238 Uiso 1 1 calc R U . . .
C5 C 0.6028(10) 0.2232(7) 0.1636(14) 0.143(7) Uani 1 1 d . U . . .
H5A H 0.594545 0.240856 0.125481 0.214 Uiso 1 1 calc R U . . .
H5B H 0.573511 0.212636 0.181760 0.214 Uiso 1 1 calc R U . . .
H5C H 0.622702 0.205149 0.141447 0.214 Uiso 1 1 calc R U . . .
C1 C 0.6795(8) 0.2058(6) 0.4918(14) 0.144(5) Uani 1 1 d D U . . .
H1A H 0.674585 0.190824 0.446909 0.173 Uiso 1 1 calc R U . . .
H1B H 0.710973 0.199758 0.515320 0.173 Uiso 1 1 calc R U . . .
C22 C 0.6407(10) 0.1980(9) 0.5471(17) 0.191(9) Uani 1 1 d D U . . .
H22A H 0.654404 0.184882 0.589910 0.287 Uiso 1 1 calc R U . . .
H22B H 0.615442 0.184041 0.522168 0.287 Uiso 1 1 calc R U . . .
H22C H 0.627119 0.219903 0.564955 0.287 Uiso 1 1 calc R U . . .
C13 C 0.7090(10) 0.0389(6) 0.5521(12) 0.137(7) Uani 1 1 d D U . . .
H13A H 0.696798 0.053209 0.592847 0.206 Uiso 1 1 calc R U . . .
H13B H 0.684149 0.022645 0.534309 0.206 Uiso 1 1 calc R U . . .
H13C H 0.737037 0.025810 0.570495 0.206 Uiso 1 1 calc R U . . .
C3 C 0.7718(8) 0.0592(6) 0.1551(10) 0.124(5) Uani 1 1 d D U . . .
H3A H 0.763522 0.036169 0.176202 0.149 Uiso 1 1 calc R U . . .
H3B H 0.741586 0.071232 0.140819 0.149 Uiso 1 1 calc R U . . .
C2 C 0.8000(11) 0.0536(9) 0.0857(14) 0.178(9) Uani 1 1 d D U . . .
H2A H 0.787211 0.068643 0.045251 0.266 Uiso 1 1 calc R U . . .
H2B H 0.797444 0.029159 0.070155 0.266 Uiso 1 1 calc R U . . .
H2C H 0.833556 0.059476 0.096428 0.266 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au01 P00D 2.220(2) . ?
Au01 Cl00 2.283(2) . ?
Au02 P00E 2.223(3) . ?
Au02 Cl 2.278(3) . ?
Au03 P00F 2.226(2) . ?
Au03 Cl1 2.282(3) . ?
Au04 P00I 2.225(3) . ?
Au04 Cl2 2.280(4) . ?
Se5 C01A 1.946(9) . ?
Se5 C01P 1.957(9) . ?
Se7 C01M 1.941(9) . ?
Se7 C042 1.941(10) . ?
Se4 C01V 1.913(9) . ?
Se4 C030 1.945(9) . ?
Se6 C01E 1.924(10) . ?
Se6 C02D 1.949(9) . ?
Se1 C02W 1.957(11) . ?
Se1 C033 1.930(10) . ?
Se C01U 1.952(10) . ?
Se C02X 1.927(10) . ?
Se3 C02M 1.944(11) . ?
Se3 C03T 1.913(10) . ?
Se2 C02N 1.920(10) . ?
Se2 C03K 1.958(11) . ?
P00D C01G 1.837(10) . ?
P00D C020 1.837(9) . ?
P00D C02U 1.792(11) . ?
P00E C01O 1.807(11) . ?
P00E C036 1.853(10) . ?
P00E C03F 1.847(10) . ?
P00F C029 1.797(10) . ?
P00F C02C 1.839(10) . ?
P00F C02P 1.833(10) . ?
P00I C03B 1.840(11) . ?
P00I C043 1.859(11) . ?
P00I C049 1.768(7) . ?
O00L C01F 1.355(11) . ?
O00L C02O 1.426(12) . ?
O00M C01I 1.379(11) . ?
O00M C01Y 1.429(11) . ?
O00N C01Q 1.366(11) . ?
O00N C02K 1.435(11) . ?
O00O C01T 1.386(10) . ?
O00O C03P 1.427(12) . ?
O00P C01B 1.355(11) . ?
O00P C03V 1.437(14) . ?
O00Q C024 1.371(11) . ?
O00Q C02Z 1.461(11) . ?
O00R C02Y 1.379(11) . ?
O00R C03Y 1.468(12) . ?
O00S C02F 1.371(11) . ?
O00S C03H 1.431(11) . ?
O00T C01K 1.391(12) . ?
O00T C045 1.432(14) . ?
O00U C022 1.375(11) . ?
O00U C05T 1.424(15) . ?
O00V C021 1.377(12) . ?
O00V C04K 1.453(14) . ?
O00W C037 1.364(12) . ?
O00W C041 1.437(13) . ?
O00X C02E 1.365(11) . ?
O00X C05A 1.427(15) . ?
O00Y C02I 1.368(11) . ?
O00Y C04H 1.372(15) . ?
O00Z C035 1.334(12) . ?
O00Z C047 1.431(15) . ?
O010 C028 1.358(12) . ?
O010 C04D 1.440(14) . ?
O011 C038 1.355(13) . ?
O011 C03R 1.445(15) . ?
O012 C01N 1.367(12) . ?
O012 C04P 1.373(15) . ?
O013 C034 1.360(13) . ?
O013 C04R 1.460(15) . ?
O014 C03S 1.373(14) . ?
O014 C04U 1.387(17) . ?
O015 C01R 1.384(13) . ?
O015 C05M 1.404(16) . ?
O016 C03M 1.404(13) . ?
O016 C05I 1.396(17) . ?
C017 C01D 1.370(13) . ?
C017 C01L 1.405(13) . ?
C017 C02D 1.407(13) . ?
O018 C03A 1.356(14) . ?
O018 C066 1.43(2) . ?
O019 C03L 1.366(13) . ?
O019 C04X 1.433(15) . ?
C01A C01J 1.406(12) . ?
C01A C01T 1.382(12) . ?
C01B C01V 1.418(13) . ?
C01B C02E 1.442(13) . ?
C01C C01H 1.380(12) . ?
C01C C01V 1.415(12) . ?
C01C C027 1.412(12) . ?
C01D C01M 1.413(12) . ?
C01D C02H 1.423(13) . ?
C01E C01K 1.377(14) . ?
C01E C01L 1.386(13) . ?
C01F C01P 1.398(13) . ?
C01F C02F 1.438(13) . ?
C01G C01H 1.378(13) . ?
C01G C02E 1.391(13) . ?
C01H C01Z 1.418(12) . ?
C01I C01Q 1.427(12) . ?
C01I C02D 1.405(13) . ?
C01J C01X 1.419(12) . ?
C01J C01Z 1.381(12) . ?
C01K C01R 1.445(16) . ?
C01L C026 1.387(13) . ?
C01M C01Q 1.395(12) . ?
C01N C02Y 1.445(14) . ?
C01N C03T 1.412(14) . ?
C01O C03Q 1.385(15) . ?
C01O C04J 1.402(16) . ?
C01P C01X 1.391(12) . ?
C01R C02C 1.398(15) . ?
C01S C025 1.380(14) . ?
C01S C02R 1.403(14) . ?
C01S C043 1.382(14) . ?
C01T C024 1.425(13) . ?
C01U C021 1.404(14) . ?
C01U C02G 1.378(14) . ?
C01W H01A 0.9900 . ?
C01W H01B 0.9900 . ?
C01W C01Y 1.517(13) . ?
C01W C02A 1.528(13) . ?
C01X C027 1.372(12) . ?
C01Y H01C 0.9900 . ?
C01Y H01D 0.9900 . ?
C01Z C020 1.395(12) . ?
C020 C024 1.397(12) . ?
C021 C037 1.453(15) . ?
C022 C028 1.445(14) . ?
C022 C02P 1.401(14) . ?
C023 C026 1.419(13) . ?
C023 C02H 1.410(13) . ?
C023 C02P 1.363(13) . ?
C025 C02G 1.422(14) . ?
C025 C02X 1.400(14) . ?
C026 C02C 1.400(13) . ?
C027 C030 1.416(12) . ?
C028 C042 1.404(13) . ?
C029 C032 1.398(14) . ?
C029 C03D 1.366(16) . ?
C02A H02I 0.9900 . ?
C02A H02J 0.9900 . ?
C02A C03X 1.509(14) . ?
C02B C02L 1.400(14) . ?
C02B C02R 1.378(14) . ?
C02B C02W 1.416(14) . ?
C02F C030 1.405(13) . ?
C02G C02L 1.384(14) . ?
C02H C042 1.384(13) . ?
C02I C035 1.463(15) . ?
C02I C03K 1.384(15) . ?
C02J C02N 1.369(15) . ?
C02J C02S 1.412(14) . ?
C02J C02T 1.410(15) . ?
C02K H02K 0.9900 . ?
C02K H02L 0.9900 . ?
C02K C031 1.504(14) . ?
C02L C033 1.387(14) . ?
C02M C035 1.413(13) . ?
C02M C03O 1.380(14) . ?
C02N C03L 1.408(16) . ?
C02O H02A 0.9900 . ?
C02O H02B 0.9900 . ?
C02O C03W 1.489(14) . ?
C02Q H02C 0.9900 . ?
C02Q H02D 0.9900 . ?
C02Q C02V 1.517(14) . ?
C02Q C03H 1.511(13) . ?
C02R C03B 1.388(15) . ?
C02S C036 1.374(14) . ?
C02S C03E 1.413(14) . ?
C02T C03K 1.388(14) . ?
C02T C03O 1.394(15) . ?
C02U C03C 1.413(15) . ?
C02U C04L 1.360(16) . ?
C02V H02E 0.9900 . ?
C02V H02F 0.9900 . ?
C02V C04S 1.523(15) . ?
C02W C038 1.382(15) . ?
C02X C03S 1.396(15) . ?
C02Y C03F 1.361(14) . ?
C02Z H02G 0.9900 . ?
C02Z H02H 0.9900 . ?
C02Z C03I 1.511(15) . ?
C031 H03S 0.9900 . ?
C031 H03T 0.9900 . ?
C031 C04V 1.500(16) . ?
C032 H032 0.9500 . ?
C032 C039 1.373(14) . ?
C033 C037 1.391(15) . ?
C034 C036 1.395(14) . ?
C034 C03L 1.454(15) . ?
C038 C03A 1.445(16) . ?
C039 H039 0.9500 . ?
C039 C04N 1.393(18) . ?
C03A C03B 1.405(16) . ?
C03C H03C 0.9500 . ?
C03C C04O 1.370(15) . ?
C03D H03U 0.9500 . ?
C03D C04B 1.404(15) . ?
C03E C03F 1.403(13) . ?
C03E C03J 1.383(14) . ?
C03H H03A 0.9900 . ?
C03H H03B 0.9900 . ?
C03I H03D 0.9900 . ?
C03I H03E 0.9900 . ?
C03I C04C 1.523(16) . ?
C03J C03O 1.417(14) . ?
C03J C03T 1.392(14) . ?
C03M C03S 1.415(17) . ?
C03M C043 1.377(15) . ?
C03N H03N 0.9900 . ?
C03N H03O 0.9900 . ?
C03N C03Y 1.505(15) . ?
C03N C04Y 1.535(17) . ?
C03P H03F 0.9900 . ?
C03P H03G 0.9900 . ?
C03P C04M 1.538(15) . ?
C03Q H03Q 0.9500 . ?
C03Q C046 1.424(16) . ?
C03R H03Y 0.9900 . ?
C03R H 0.9900 . ?
C03R C04I 1.517(16) . ?
C03U H03Z 0.9900 . ?
C03U HA 0.9900 . ?
C03U C041 1.481(18) . ?
C03U C057 1.51(2) . ?
C03V H03H 0.9900 . ?
C03V H03I 0.9900 . ?
C03V C058 1.575(18) . ?
C03W H03J 0.9900 . ?
C03W H03K 0.9900 . ?
C03W C03Z 1.534(16) . ?
C03X H03V 0.9800 . ?
C03X H03W 0.9800 . ?
C03X H03X 0.9800 . ?
C03Y H03P 0.9900 . ?
C03Y H03R 0.9900 . ?
C03Z H03L 0.9900 . ?
C03Z H03M 0.9900 . ?
C03Z C05G 1.506(18) . ?
C040 H4 0.9800 . ?
C040 HB 0.9800 . ?
C040 HC 0.9800 . ?
C040 C048 1.519(17) . ?
C041 H18 0.9900 . ?
C041 HD 0.9900 . ?
C044 H044 0.9500 . ?
C044 C046 1.376(19) . ?
C044 C04Z 1.355(19) . ?
C045 H5 0.9900 . ?
C045 HE 0.9900 . ?
C045 C04A 1.527(17) . ?
C046 H046 0.9500 . ?
C047 H04H 0.9900 . ?
C047 H04I 0.9900 . ?
C047 C04F 1.499(15) . ?
C048 H6 0.9900 . ?
C048 HF 0.9900 . ?
C048 C04T 1.525(17) . ?
C049 C05B 1.3900 . ?
C049 C05V 1.3900 . ?
C05B H19 0.9500 . ?
C05B C065 1.3900 . ?
C065 H065 0.9500 . ?
C065 C05W 1.3900 . ?
C05W H20 0.9500 . ?
C05W C068 1.3900 . ?
C068 H068 0.9500 . ?
C068 C05V 1.3900 . ?
C05V H21 0.9500 . ?
C04A H7 0.9900 . ?
C04A HG 0.9900 . ?
C04A C04E 1.561(18) . ?
C04B H8 0.9500 . ?
C04B C04N 1.344(19) . ?
C04C H04A 0.9900 . ?
C04C H04B 0.9900 . ?
C04C C055 1.514(18) . ?
C04D H9 0.9900 . ?
C04D HH 0.9900 . ?
C04D C04T 1.510(14) . ?
C04E H10 0.9900 . ?
C04E HI 0.9900 . ?
C04E C05K 1.508(19) . ?
C04F H04J 0.9900 . ?
C04F H04K 0.9900 . ?
C04F C050 1.538(19) . ?
C04G H22 0.9900 . ?
C04G HJ 0.9900 . ?
C04G C04K 1.499(16) . ?
C04G C056 1.527(19) . ?
C04H H04M 0.9900 . ?
C04H H04N 0.9900 . ?
C04H C04W 1.561(16) . ?
C04I H23 0.9900 . ?
C04I HK 0.9900 . ?
C04I C053 1.518(19) . ?
C04J H04P 0.9500 . ?
C04J C04Z 1.407(17) . ?
C04K H24 0.9900 . ?
C04K HL 0.9900 . ?
C04L H04L 0.9500 . ?
C04L C051 1.423(18) . ?
C04M H04C 0.9900 . ?
C04M H04D 0.9900 . ?
C04M C05P 1.469(18) . ?
C04N H11 0.9500 . ?
C04O H04O 0.9500 . ?
C04O C04Q 1.364(19) . ?
C04P H04R 0.9900 . ?
C04P H04S 0.9900 . ?
C04P C05F 1.506(18) . ?
C04Q H04Q 0.9500 . ?
C04Q C051 1.35(2) . ?
C04R H04T 0.9900 . ?
C04R H04U 0.9900 . ?
C04R C052 1.49(2) . ?
C04S H04E 0.9800 . ?
C04S H04F 0.9800 . ?
C04S H04G 0.9800 . ?
C04T H12 0.9900 . ?
C04T HM 0.9900 . ?
C04U H25 0.9900 . ?
C04U HN 0.9900 . ?
C04U C05N 1.45(2) . ?
C04V H13 0.9900 . ?
C04V HO 0.9900 . ?
C04V C05R 1.58(2) . ?
C04W H04V 0.9900 . ?
C04W H04W 0.9900 . ?
C04W C05S 1.47(2) . ?
C04X H04X 0.9900 . ?
C04X H04Y 0.9900 . ?
C04X C05C 1.525(14) . ?
C04Y H04Z 0.9900 . ?
C04Y HP 0.9900 . ?
C04Y C05E 1.498(18) . ?
C04Z H04 0.9500 . ?
C050 H05T 0.9900 . ?
C050 H05U 0.9900 . ?
C050 C05O 1.537(19) . ?
C051 H051 0.9500 . ?
C052 H05V 0.9900 . ?
C052 H05W 0.9900 . ?
C052 C05Q 1.50(2) . ?
C053 H26 0.9900 . ?
C053 HQ 0.9900 . ?
C053 C05H 1.52(2) . ?
C054 N059 1.07(2) . ?
C054 C05D 1.44(3) . ?
C055 H05A 0.9800 . ?
C055 H05B 0.9800 . ?
C055 H05C 0.9800 . ?
C056 H27 0.9900 . ?
C056 HR 0.9900 . ?
C056 C05L 1.556(19) . ?
C057 H28 0.9900 . ?
C057 HS 0.9900 . ?
C057 C05J 1.54(2) . ?
C058 H05D 0.9900 . ?
C058 H05E 0.9900 . ?
C058 C05X 1.43(2) . ?
C05A H05F 0.9900 . ?
C05A H05G 0.9900 . ?
C05A C05U 1.49(2) . ?
C05C H05X 0.9900 . ?
C05C H05Y 0.9900 . ?
C05C C067 1.532(12) . ?
C05D H36 0.9800 . ?
C05D HT 0.9800 . ?
C05D HU 0.9800 . ?
C05E H05Z 0.9800 . ?
C05E HV 0.9800 . ?
C05E HW 0.9800 . ?
C05F H05 0.9900 . ?
C05F HX 0.9900 . ?
C05F C060 1.42(3) . ?
C05G H05H 0.9800 . ?
C05G H05I 0.9800 . ?
C05G H05J 0.9800 . ?
C05H H29 0.9800 . ?
C05H HY 0.9800 . ?
C05H HZ 0.9800 . ?
C05I H30 0.9900 . ?
C05I H37 0.9900 . ?
C05I C05Y 1.47(2) . ?
C05J H31 0.9800 . ?
C05J H38 0.9800 . ?
C05J H39 0.9800 . ?
C05K H14 0.9800 . ?
C05K H40 0.9800 . ?
C05K H41 0.9800 . ?
C05L H32 0.9800 . ?
C05L H42 0.9800 . ?
C05L H43 0.9800 . ?
C05M H15 0.9900 . ?
C05M H44 0.9900 . ?
C05M C064 1.496(16) . ?
C05N H33 0.9900 . ?
C05N H45 0.9900 . ?
C05N C06E 1.30(3) . ?
C05O H1 0.9800 . ?
C05O H46 0.9800 . ?
C05O H47 0.9800 . ?
C05P H05K 0.9900 . ?
C05P H05L 0.9900 . ?
C05P C06D 1.55(2) . ?
C05Q H2 0.9900 . ?
C05Q H48 0.9900 . ?
C05Q C06F 1.52(3) . ?
C05R H16 0.9800 . ?
C05R H49 0.9800 . ?
C05R H50 0.9800 . ?
C05S H3 0.9900 . ?
C05S H51 0.9900 . ?
C05S C062 1.47(3) . ?
C05T H17 0.9900 . ?
C05T H52 0.9900 . ?
C05T C06A 1.536(15) . ?
C05U H05M 0.9900 . ?
C05U H05N 0.9900 . ?
C05U C069 1.50(3) . ?
C05X H05O 0.9900 . ?
C05X H05P 0.9900 . ?
C05X C05Z 1.56(3) . ?
C05Y H34 0.9900 . ?
C05Y H53 0.9900 . ?
C05Y C061 1.42(2) . ?
C05Z H05Q 0.9800 . ?
C05Z H05R 0.9800 . ?
C05Z H05S 0.9800 . ?
C060 H06I 0.9900 . ?
C060 H06J 0.9900 . ?
C060 C14 1.52(3) . ?
C061 H06W 0.9900 . ?
C061 H06X 0.9900 . ?
C061 C5 1.49(3) . ?
C062 H06K 0.9800 . ?
C062 H06L 0.9800 . ?
C062 H06M 0.9800 . ?
C063 H06Y 0.9900 . ?
C063 H54 0.9900 . ?
C063 C066 1.64(3) . ?
C063 C18 1.32(3) . ?
C064 H06S 0.9900 . ?
C064 H06T 0.9900 . ?
C064 C3 1.526(12) . ?
C066 H06Z 0.9900 . ?
C066 H55 0.9900 . ?
C067 H06N 0.9900 . ?
C067 H06O 0.9900 . ?
C067 C13 1.460(17) . ?
C069 H06A 0.9900 . ?
C069 H06B 0.9900 . ?
C069 C06G 1.48(3) . ?
C06A H06U 0.9900 . ?
C06A H06V 0.9900 . ?
C06A C1 1.524(13) . ?
C06D H06C 0.9800 . ?
C06D H06D 0.9800 . ?
C06D H06E 0.9800 . ?
C06E H06 0.9900 . ?
C06E H56 0.9900 . ?
C06E C06H 1.52(3) . ?
C06F H06P 0.9800 . ?
C06F H06Q 0.9800 . ?
C06F H06R 0.9800 . ?
C06G H06F 0.9800 . ?
C06G H06G 0.9800 . ?
C06G H06H 0.9800 . ?
C06H H35 0.9800 . ?
C06H H57 0.9800 . ?
C06H H58 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C26 1.42(3) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C22 1.522(17) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C2 1.503(17) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P00D Au01 Cl00 174.65(9) . . ?
P00E Au02 Cl 178.91(11) . . ?
P00F Au03 Cl1 177.83(11) . . ?
P00I Au04 Cl2 177.62(15) . . ?
C01A Se5 C01P 90.0(4) . . ?
C01M Se7 C042 89.9(4) . . ?
C01V Se4 C030 90.0(4) . . ?
C01E Se6 C02D 89.3(4) . . ?
C033 Se1 C02W 89.0(4) . . ?
C02X Se C01U 89.3(4) . . ?
C03T Se3 C02M 89.5(4) . . ?
C02N Se2 C03K 89.1(4) . . ?
C01G P00D Au01 112.0(3) . . ?
C01G P00D C020 93.0(4) . . ?
C020 P00D Au01 115.6(3) . . ?
C02U P00D Au01 118.5(3) . . ?
C02U P00D C01G 107.8(5) . . ?
C02U P00D C020 106.8(4) . . ?
C01O P00E Au02 113.7(4) . . ?
C01O P00E C036 109.5(5) . . ?
C01O P00E C03F 108.3(5) . . ?
C036 P00E Au02 115.1(4) . . ?
C03F P00E Au02 115.4(3) . . ?
C03F P00E C036 93.0(4) . . ?
C029 P00F Au03 115.1(4) . . ?
C029 P00F C02C 109.4(5) . . ?
C029 P00F C02P 107.2(5) . . ?
C02C P00F Au03 114.0(3) . . ?
C02P P00F Au03 115.8(3) . . ?
C02P P00F C02C 93.0(4) . . ?
C03B P00I Au04 116.7(4) . . ?
C03B P00I C043 92.2(5) . . ?
C043 P00I Au04 116.4(3) . . ?
C049 P00I Au04 114.0(3) . . ?
C049 P00I C03B 108.7(5) . . ?
C049 P00I C043 106.6(5) . . ?
C01F O00L C02O 118.6(7) . . ?
C01I O00M C01Y 117.6(7) . . ?
C01Q O00N C02K 117.3(7) . . ?
C01T O00O C03P 118.5(7) . . ?
C01B O00P C03V 119.4(8) . . ?
C024 O00Q C02Z 119.3(7) . . ?
C02Y O00R C03Y 114.9(8) . . ?
C02F O00S C03H 116.9(7) . . ?
C01K O00T C045 112.7(8) . . ?
C022 O00U C05T 115.3(8) . . ?
C021 O00V C04K 116.4(8) . . ?
C037 O00W C041 115.2(8) . . ?
C02E O00X C05A 114.6(8) . . ?
C02I O00Y C04H 116.7(9) . . ?
C035 O00Z C047 119.0(8) . . ?
C028 O010 C04D 116.2(8) . . ?
C038 O011 C03R 116.4(9) . . ?
C01N O012 C04P 119.1(9) . . ?
C034 O013 C04R 116.3(10) . . ?
C03S O014 C04U 119.2(10) . . ?
C01R O015 C05M 121.2(11) . . ?
C05I O016 C03M 115.9(10) . . ?
C01D C017 C01L 120.7(8) . . ?
C01D C017 C02D 122.4(8) . . ?
C01L C017 C02D 116.9(8) . . ?
C03A O018 C066 118.0(12) . . ?
C03L O019 C04X 115.2(9) . . ?
C01J C01A Se5 105.7(6) . . ?
C01T C01A Se5 136.3(7) . . ?
C01T C01A C01J 117.9(8) . . ?
O00P C01B C01V 123.8(8) . . ?
O00P C01B C02E 115.2(8) . . ?
C01V C01B C02E 120.9(8) . . ?
C01H C01C C01V 121.5(8) . . ?
C01H C01C C027 120.0(8) . . ?
C027 C01C C01V 118.4(8) . . ?
C017 C01D C01M 122.8(8) . . ?
C017 C01D C02H 120.4(8) . . ?
C01M C01D C02H 116.8(8) . . ?
C01K C01E Se6 134.3(7) . . ?
C01K C01E C01L 118.3(9) . . ?
C01L C01E Se6 107.3(7) . . ?
O00L C01F C01P 126.2(8) . . ?
O00L C01F C02F 113.2(8) . . ?
C01P C01F C02F 120.5(8) . . ?
C01H C01G P00D 106.6(7) . . ?
C01H C01G C02E 117.2(9) . . ?
C02E C01G P00D 136.1(7) . . ?
C01C C01H C01Z 119.0(8) . . ?
C01G C01H C01C 123.6(8) . . ?
C01G C01H C01Z 117.3(8) . . ?
O00M C01I C01Q 113.5(8) . . ?
O00M C01I C02D 124.8(8) . . ?
C02D C01I C01Q 121.7(8) . . ?
C01A C01J C01X 119.7(8) . . ?
C01Z C01J C01A 120.3(8) . . ?
C01Z C01J C01X 120.0(8) . . ?
O00T C01K C01R 117.0(9) . . ?
C01E C01K O00T 122.1(10) . . ?
C01E C01K C01R 120.8(9) . . ?
C01E C01L C017 119.4(8) . . ?
C01E C01L C026 120.7(9) . . ?
C026 C01L C017 119.9(8) . . ?
C01D C01M Se7 107.1(6) . . ?
C01Q C01M Se7 136.9(7) . . ?
C01Q C01M C01D 116.0(8) . . ?
O012 C01N C02Y 114.6(9) . . ?
O012 C01N C03T 124.5(9) . . ?
C03T C01N C02Y 120.8(9) . . ?
C03Q C01O P00E 119.7(8) . . ?
C03Q C01O C04J 120.9(10) . . ?
C04J C01O P00E 119.5(8) . . ?
C01F C01P Se5 136.2(7) . . ?
C01X C01P Se5 106.9(6) . . ?
C01X C01P C01F 116.9(8) . . ?
O00N C01Q C01I 112.7(8) . . ?
O00N C01Q C01M 126.2(8) . . ?
C01M C01Q C01I 121.2(8) . . ?
O015 C01R C01K 119.1(10) . . ?
O015 C01R C02C 119.8(10) . . ?
C02C C01R C01K 120.9(9) . . ?
C025 C01S C02R 120.6(9) . . ?
C025 C01S C043 121.6(10) . . ?
C043 C01S C02R 117.4(10) . . ?
O00O C01T C024 114.1(7) . . ?
C01A C01T O00O 124.6(8) . . ?
C01A C01T C024 121.3(8) . . ?
C021 C01U Se 135.0(8) . . ?
C02G C01U Se 107.3(7) . . ?
C02G C01U C021 117.6(9) . . ?
C01B C01V Se4 136.6(7) . . ?
C01C C01V Se4 107.4(6) . . ?
C01C C01V C01B 116.0(8) . . ?
H01A C01W H01B 108.0 . . ?
C01Y C01W H01A 109.4 . . ?
C01Y C01W H01B 109.4 . . ?
C01Y C01W C02A 111.1(8) . . ?
C02A C01W H01A 109.4 . . ?
C02A C01W H01B 109.4 . . ?
C01P C01X C01J 117.7(8) . . ?
C027 C01X C01J 119.0(8) . . ?
C027 C01X C01P 123.3(8) . . ?
O00M C01Y C01W 108.6(7) . . ?
O00M C01Y H01C 110.0 . . ?
O00M C01Y H01D 110.0 . . ?
C01W C01Y H01C 110.0 . . ?
C01W C01Y H01D 110.0 . . ?
H01C C01Y H01D 108.4 . . ?
C01J C01Z C01H 120.8(8) . . ?
C01J C01Z C020 123.1(8) . . ?
C020 C01Z C01H 116.2(8) . . ?
C01Z C020 P00D 106.6(6) . . ?
C01Z C020 C024 116.9(8) . . ?
C024 C020 P00D 136.5(7) . . ?
O00V C021 C01U 126.9(9) . . ?
O00V C021 C037 113.7(8) . . ?
C01U C021 C037 119.4(9) . . ?
O00U C022 C028 119.3(9) . . ?
O00U C022 C02P 119.1(9) . . ?
C02P C022 C028 121.5(8) . . ?
C02H C023 C026 118.9(8) . . ?
C02P C023 C026 117.7(9) . . ?
C02P C023 C02H 123.4(9) . . ?
O00Q C024 C01T 123.0(8) . . ?
O00Q C024 C020 116.2(8) . . ?
C020 C024 C01T 120.5(8) . . ?
C01S C025 C02G 119.8(9) . . ?
C01S C025 C02X 122.0(9) . . ?
C02X C025 C02G 118.0(9) . . ?
C01L C026 C023 120.6(8) . . ?
C01L C026 C02C 123.5(9) . . ?
C02C C026 C023 115.8(9) . . ?
C01C C027 C030 117.0(8) . . ?
C01X C027 C01C 121.2(8) . . ?
C01X C027 C030 121.7(8) . . ?
O010 C028 C022 113.2(8) . . ?
O010 C028 C042 127.2(9) . . ?
C042 C028 C022 119.6(9) . . ?
C032 C029 P00F 120.5(8) . . ?
C03D C029 P00F 120.9(8) . . ?
C03D C029 C032 118.6(9) . . ?
C01W C02A H02I 109.3 . . ?
C01W C02A H02J 109.3 . . ?
H02I C02A H02J 108.0 . . ?
C03X C02A C01W 111.4(9) . . ?
C03X C02A H02I 109.3 . . ?
C03X C02A H02J 109.3 . . ?
C02L C02B C02W 119.4(9) . . ?
C02R C02B C02L 118.9(9) . . ?
C02R C02B C02W 121.3(10) . . ?
C01R C02C P00F 137.9(8) . . ?
C01R C02C C026 115.7(9) . . ?
C026 C02C P00F 106.3(7) . . ?
C017 C02D Se6 107.1(6) . . ?
C01I C02D Se6 137.1(7) . . ?
C01I C02D C017 115.8(8) . . ?
O00X C02E C01B 118.0(8) . . ?
O00X C02E C01G 121.2(8) . . ?
C01G C02E C01B 120.8(8) . . ?
O00S C02F C01F 113.2(8) . . ?
O00S C02F C030 125.2(8) . . ?
C030 C02F C01F 121.4(8) . . ?
C01U C02G C025 118.1(9) . . ?
C01U C02G C02L 123.4(9) . . ?
C02L C02G C025 118.3(9) . . ?
C023 C02H C01D 119.5(9) . . ?
C042 C02H C01D 119.6(8) . . ?
C042 C02H C023 120.9(9) . . ?
O00Y C02I C035 112.1(9) . . ?
O00Y C02I C03K 127.1(10) . . ?
C03K C02I C035 120.8(9) . . ?
C02N C02J C02S 121.4(10) . . ?
C02N C02J C02T 119.1(9) . . ?
C02T C02J C02S 119.5(9) . . ?
O00N C02K H02K 110.6 . . ?
O00N C02K H02L 110.6 . . ?
O00N C02K C031 105.8(8) . . ?
H02K C02K H02L 108.7 . . ?
C031 C02K H02K 110.6 . . ?
C031 C02K H02L 110.6 . . ?
C02G C02L C02B 122.1(9) . . ?
C02G C02L C033 120.6(9) . . ?
C033 C02L C02B 117.0(9) . . ?
C035 C02M Se3 135.1(8) . . ?
C03O C02M Se3 107.0(7) . . ?
C03O C02M C035 117.9(10) . . ?
C02J C02N Se2 107.6(8) . . ?
C02J C02N C03L 118.2(9) . . ?
C03L C02N Se2 134.2(8) . . ?
O00L C02O H02A 110.0 . . ?
O00L C02O H02B 110.0 . . ?
O00L C02O C03W 108.5(8) . . ?
H02A C02O H02B 108.4 . . ?
C03W C02O H02A 110.0 . . ?
C03W C02O H02B 110.0 . . ?
C022 C02P P00F 136.5(7) . . ?
C023 C02P P00F 106.9(7) . . ?
C023 C02P C022 116.6(9) . . ?
H02C C02Q H02D 107.9 . . ?
C02V C02Q H02C 109.3 . . ?
C02V C02Q H02D 109.3 . . ?
C03H C02Q H02C 109.3 . . ?
C03H C02Q H02D 109.3 . . ?
C03H C02Q C02V 111.8(8) . . ?
C02B C02R C01S 120.3(9) . . ?
C02B C02R C03B 122.8(10) . . ?
C03B C02R C01S 116.8(9) . . ?
C02J C02S C03E 119.4(9) . . ?
C036 C02S C02J 122.3(10) . . ?
C036 C02S C03E 118.3(9) . . ?
C03K C02T C02J 117.7(10) . . ?
C03K C02T C03O 121.7(10) . . ?
C03O C02T C02J 120.6(9) . . ?
C03C C02U P00D 120.6(8) . . ?
C04L C02U P00D 122.4(9) . . ?
C04L C02U C03C 117.0(10) . . ?
C02Q C02V H02E 109.4 . . ?
C02Q C02V H02F 109.4 . . ?
C02Q C02V C04S 111.0(9) . . ?
H02E C02V H02F 108.0 . . ?
C04S C02V H02E 109.4 . . ?
C04S C02V H02F 109.4 . . ?
C02B C02W Se1 105.7(7) . . ?
C038 C02W Se1 136.7(8) . . ?
C038 C02W C02B 117.6(10) . . ?
C025 C02X Se 107.3(7) . . ?
C03S C02X Se 135.8(8) . . ?
C03S C02X C025 116.7(10) . . ?
O00R C02Y C01N 118.6(9) . . ?
C03F C02Y O00R 119.7(9) . . ?
C03F C02Y C01N 121.7(9) . . ?
O00Q C02Z H02G 110.4 . . ?
O00Q C02Z H02H 110.4 . . ?
O00Q C02Z C03I 106.8(8) . . ?
H02G C02Z H02H 108.6 . . ?
C03I C02Z H02G 110.4 . . ?
C03I C02Z H02H 110.4 . . ?
C027 C030 Se4 107.2(6) . . ?
C02F C030 Se4 136.8(7) . . ?
C02F C030 C027 116.0(8) . . ?
C02K C031 H03S 109.1 . . ?
C02K C031 H03T 109.1 . . ?
H03S C031 H03T 107.9 . . ?
C04V C031 C02K 112.3(10) . . ?
C04V C031 H03S 109.1 . . ?
C04V C031 H03T 109.1 . . ?
C029 C032 H032 119.9 . . ?
C039 C032 C029 120.3(11) . . ?
C039 C032 H032 119.9 . . ?
C02L C033 Se1 108.8(7) . . ?
C02L C033 C037 118.6(9) . . ?
C037 C033 Se1 132.6(8) . . ?
O013 C034 C036 119.6(10) . . ?
O013 C034 C03L 120.1(9) . . ?
C036 C034 C03L 120.1(10) . . ?
O00Z C035 C02I 113.9(8) . . ?
O00Z C035 C02M 126.9(10) . . ?
C02M C035 C02I 119.2(9) . . ?
C02S C036 P00E 106.0(7) . . ?
C02S C036 C034 118.0(10) . . ?
C034 C036 P00E 135.9(8) . . ?
O00W C037 C021 118.6(9) . . ?
O00W C037 C033 120.9(10) . . ?
C033 C037 C021 120.4(9) . . ?
O011 C038 C02W 126.4(10) . . ?
O011 C038 C03A 113.4(9) . . ?
C02W C038 C03A 120.2(10) . . ?
C032 C039 H039 120.0 . . ?
C032 C039 C04N 120.1(11) . . ?
C04N C039 H039 120.0 . . ?
O018 C03A C038 120.7(10) . . ?
O018 C03A C03B 118.2(10) . . ?
C03B C03A C038 121.0(10) . . ?
C02R C03B P00I 107.0(8) . . ?
C02R C03B C03A 116.8(10) . . ?
C03A C03B P00I 136.2(9) . . ?
C02U C03C H03C 118.8 . . ?
C04O C03C C02U 122.5(11) . . ?
C04O C03C H03C 118.8 . . ?
C029 C03D H03U 119.5 . . ?
C029 C03D C04B 121.0(11) . . ?
C04B C03D H03U 119.5 . . ?
C03F C03E C02S 116.2(9) . . ?
C03J C03E C02S 120.8(9) . . ?
C03J C03E C03F 123.0(9) . . ?
C02Y C03F P00E 137.3(8) . . ?
C02Y C03F C03E 116.4(9) . . ?
C03E C03F P00E 106.3(7) . . ?
O00S C03H C02Q 108.6(8) . . ?
O00S C03H H03A 110.0 . . ?
O00S C03H H03B 110.0 . . ?
C02Q C03H H03A 110.0 . . ?
C02Q C03H H03B 110.0 . . ?
H03A C03H H03B 108.4 . . ?
C02Z C03I H03D 108.9 . . ?
C02Z C03I H03E 108.9 . . ?
C02Z C03I C04C 113.6(9) . . ?
H03D C03I H03E 107.7 . . ?
C04C C03I H03D 108.9 . . ?
C04C C03I H03E 108.9 . . ?
C03E C03J C03O 119.9(9) . . ?
C03E C03J C03T 122.0(9) . . ?
C03T C03J C03O 117.8(9) . . ?
C02I C03K Se2 135.4(8) . . ?
C02I C03K C02T 118.1(10) . . ?
C02T C03K Se2 106.5(8) . . ?
O019 C03L C02N 125.7(10) . . ?
O019 C03L C034 114.3(10) . . ?
C02N C03L C034 120.0(9) . . ?
O016 C03M C03S 119.6(10) . . ?
C043 C03M O016 118.6(10) . . ?
C043 C03M C03S 121.8(10) . . ?
H03N C03N H03O 107.7 . . ?
C03Y C03N H03N 108.9 . . ?
C03Y C03N H03O 108.9 . . ?
C03Y C03N C04Y 113.3(10) . . ?
C04Y C03N H03N 108.9 . . ?
C04Y C03N H03O 108.9 . . ?
C02M C03O C02T 122.3(9) . . ?
C02M C03O C03J 118.0(10) . . ?
C02T C03O C03J 119.7(9) . . ?
O00O C03P H03F 110.7 . . ?
O00O C03P H03G 110.7 . . ?
O00O C03P C04M 105.2(9) . . ?
H03F C03P H03G 108.8 . . ?
C04M C03P H03F 110.7 . . ?
C04M C03P H03G 110.7 . . ?
C01O C03Q H03Q 121.0 . . ?
C01O C03Q C046 118.0(11) . . ?
C046 C03Q H03Q 121.0 . . ?
O011 C03R H03Y 110.4 . . ?
O011 C03R H 110.4 . . ?
O011 C03R C04I 106.8(10) . . ?
H03Y C03R H 108.6 . . ?
C04I C03R H03Y 110.4 . . ?
C04I C03R H 110.4 . . ?
O014 C03S C02X 123.0(11) . . ?
O014 C03S C03M 116.5(10) . . ?
C02X C03S C03M 120.4(10) . . ?
C01N C03T Se3 136.5(8) . . ?
C03J C03T Se3 107.6(7) . . ?
C03J C03T C01N 115.9(9) . . ?
H03Z C03U HA 107.9 . . ?
C041 C03U H03Z 109.3 . . ?
C041 C03U HA 109.3 . . ?
C041 C03U C057 111.8(12) . . ?
C057 C03U H03Z 109.3 . . ?
C057 C03U HA 109.3 . . ?
O00P C03V H03H 110.9 . . ?
O00P C03V H03I 110.9 . . ?
O00P C03V C058 104.5(11) . . ?
H03H C03V H03I 108.9 . . ?
C058 C03V H03H 110.9 . . ?
C058 C03V H03I 110.9 . . ?
C02O C03W H03J 108.9 . . ?
C02O C03W H03K 108.9 . . ?
C02O C03W C03Z 113.5(9) . . ?
H03J C03W H03K 107.7 . . ?
C03Z C03W H03J 108.9 . . ?
C03Z C03W H03K 108.9 . . ?
C02A C03X H03V 109.5 . . ?
C02A C03X H03W 109.5 . . ?
C02A C03X H03X 109.5 . . ?
H03V C03X H03W 109.5 . . ?
H03V C03X H03X 109.5 . . ?
H03W C03X H03X 109.5 . . ?
O00R C03Y C03N 105.3(9) . . ?
O00R C03Y H03P 110.7 . . ?
O00R C03Y H03R 110.7 . . ?
C03N C03Y H03P 110.7 . . ?
C03N C03Y H03R 110.7 . . ?
H03P C03Y H03R 108.8 . . ?
C03W C03Z H03L 108.8 . . ?
C03W C03Z H03M 108.8 . . ?
H03L C03Z H03M 107.7 . . ?
C05G C03Z C03W 113.7(11) . . ?
C05G C03Z H03L 108.8 . . ?
C05G C03Z H03M 108.8 . . ?
H4 C040 HB 109.5 . . ?
H4 C040 HC 109.5 . . ?
HB C040 HC 109.5 . . ?
C048 C040 H4 109.5 . . ?
C048 C040 HB 109.5 . . ?
C048 C040 HC 109.5 . . ?
O00W C041 C03U 110.5(10) . . ?
O00W C041 H18 109.5 . . ?
O00W C041 HD 109.5 . . ?
C03U C041 H18 109.5 . . ?
C03U C041 HD 109.5 . . ?
H18 C041 HD 108.1 . . ?
C028 C042 Se7 135.4(8) . . ?
C02H C042 Se7 106.6(7) . . ?
C02H C042 C028 117.9(9) . . ?
C01S C043 P00I 106.3(8) . . ?
C03M C043 P00I 136.2(8) . . ?
C03M C043 C01S 117.5(10) . . ?
C046 C044 H044 119.5 . . ?
C04Z C044 H044 119.5 . . ?
C04Z C044 C046 121.0(12) . . ?
O00T C045 H5 110.3 . . ?
O00T C045 HE 110.3 . . ?
O00T C045 C04A 107.1(9) . . ?
H5 C045 HE 108.6 . . ?
C04A C045 H5 110.3 . . ?
C04A C045 HE 110.3 . . ?
C03Q C046 H046 119.7 . . ?
C044 C046 C03Q 120.6(11) . . ?
C044 C046 H046 119.7 . . ?
O00Z C047 H04H 110.1 . . ?
O00Z C047 H04I 110.1 . . ?
O00Z C047 C04F 108.2(9) . . ?
H04H C047 H04I 108.4 . . ?
C04F C047 H04H 110.1 . . ?
C04F C047 H04I 110.1 . . ?
C040 C048 H6 108.9 . . ?
C040 C048 HF 108.9 . . ?
C040 C048 C04T 113.3(11) . . ?
H6 C048 HF 107.7 . . ?
C04T C048 H6 108.9 . . ?
C04T C048 HF 108.9 . . ?
C05B C049 P00I 120.2(5) . . ?
C05B C049 C05V 120.0 . . ?
C05V C049 P00I 119.8(5) . . ?
C049 C05B H19 120.0 . . ?
C049 C05B C065 120.0 . . ?
C065 C05B H19 120.0 . . ?
C05B C065 H065 120.0 . . ?
C05W C065 C05B 120.0 . . ?
C05W C065 H065 120.0 . . ?
C065 C05W H20 120.0 . . ?
C068 C05W C065 120.0 . . ?
C068 C05W H20 120.0 . . ?
C05W C068 H068 120.0 . . ?
C05W C068 C05V 120.0 . . ?
C05V C068 H068 120.0 . . ?
C049 C05V H21 120.0 . . ?
C068 C05V C049 120.0 . . ?
C068 C05V H21 120.0 . . ?
C045 C04A H7 109.5 . . ?
C045 C04A HG 109.5 . . ?
C045 C04A C04E 110.7(11) . . ?
H7 C04A HG 108.1 . . ?
C04E C04A H7 109.5 . . ?
C04E C04A HG 109.5 . . ?
C03D C04B H8 120.1 . . ?
C04N C04B C03D 119.8(12) . . ?
C04N C04B H8 120.1 . . ?
C03I C04C H04A 109.6 . . ?
C03I C04C H04B 109.6 . . ?
H04A C04C H04B 108.1 . . ?
C055 C04C C03I 110.5(11) . . ?
C055 C04C H04A 109.6 . . ?
C055 C04C H04B 109.6 . . ?
O010 C04D H9 110.1 . . ?
O010 C04D HH 110.1 . . ?
O010 C04D C04T 107.8(9) . . ?
H9 C04D HH 108.5 . . ?
C04T C04D H9 110.1 . . ?
C04T C04D HH 110.1 . . ?
C04A C04E H10 109.6 . . ?
C04A C04E HI 109.6 . . ?
H10 C04E HI 108.1 . . ?
C05K C04E C04A 110.3(13) . . ?
C05K C04E H10 109.6 . . ?
C05K C04E HI 109.6 . . ?
C047 C04F H04J 109.1 . . ?
C047 C04F H04K 109.1 . . ?
C047 C04F C050 112.7(10) . . ?
H04J C04F H04K 107.8 . . ?
C050 C04F H04J 109.1 . . ?
C050 C04F H04K 109.1 . . ?
H22 C04G HJ 107.8 . . ?
C04K C04G H22 109.0 . . ?
C04K C04G HJ 109.0 . . ?
C04K C04G C056 113.0(11) . . ?
C056 C04G H22 109.0 . . ?
C056 C04G HJ 109.0 . . ?
O00Y C04H H04M 109.7 . . ?
O00Y C04H H04N 109.7 . . ?
O00Y C04H C04W 109.6(11) . . ?
H04M C04H H04N 108.2 . . ?
C04W C04H H04M 109.7 . . ?
C04W C04H H04N 109.7 . . ?
C03R C04I H23 108.4 . . ?
C03R C04I HK 108.4 . . ?
C03R C04I C053 115.6(10) . . ?
H23 C04I HK 107.5 . . ?
C053 C04I H23 108.4 . . ?
C053 C04I HK 108.4 . . ?
C01O C04J H04P 120.4 . . ?
C01O C04J C04Z 119.2(11) . . ?
C04Z C04J H04P 120.4 . . ?
O00V C04K C04G 108.2(10) . . ?
O00V C04K H24 110.1 . . ?
O00V C04K HL 110.1 . . ?
C04G C04K H24 110.1 . . ?
C04G C04K HL 110.1 . . ?
H24 C04K HL 108.4 . . ?
C02U C04L H04L 119.8 . . ?
C02U C04L C051 120.4(12) . . ?
C051 C04L H04L 119.8 . . ?
C03P C04M H04C 108.5 . . ?
C03P C04M H04D 108.5 . . ?
H04C C04M H04D 107.5 . . ?
C05P C04M C03P 115.0(12) . . ?
C05P C04M H04C 108.5 . . ?
C05P C04M H04D 108.5 . . ?
C039 C04N H11 119.9 . . ?
C04B C04N C039 120.2(11) . . ?
C04B C04N H11 119.9 . . ?
C03C C04O H04O 120.4 . . ?
C04Q C04O C03C 119.3(12) . . ?
C04Q C04O H04O 120.4 . . ?
O012 C04P H04R 110.2 . . ?
O012 C04P H04S 110.2 . . ?
O012 C04P C05F 107.8(11) . . ?
H04R C04P H04S 108.5 . . ?
C05F C04P H04R 110.2 . . ?
C05F C04P H04S 110.2 . . ?
C04O C04Q H04Q 119.7 . . ?
C051 C04Q C04O 120.6(12) . . ?
C051 C04Q H04Q 119.7 . . ?
O013 C04R H04T 109.1 . . ?
O013 C04R H04U 109.1 . . ?
O013 C04R C052 112.6(10) . . ?
H04T C04R H04U 107.8 . . ?
C052 C04R H04T 109.1 . . ?
C052 C04R H04U 109.1 . . ?
C02V C04S H04E 109.5 . . ?
C02V C04S H04F 109.5 . . ?
C02V C04S H04G 109.5 . . ?
H04E C04S H04F 109.5 . . ?
H04E C04S H04G 109.5 . . ?
H04F C04S H04G 109.5 . . ?
C048 C04T H12 108.9 . . ?
C048 C04T HM 108.9 . . ?
C04D C04T C048 113.3(10) . . ?
C04D C04T H12 108.9 . . ?
C04D C04T HM 108.9 . . ?
H12 C04T HM 107.7 . . ?
O014 C04U H25 108.3 . . ?
O014 C04U HN 108.3 . . ?
O014 C04U C05N 115.8(15) . . ?
H25 C04U HN 107.4 . . ?
C05N C04U H25 108.3 . . ?
C05N C04U HN 108.3 . . ?
C031 C04V H13 109.1 . . ?
C031 C04V HO 109.1 . . ?
C031 C04V C05R 112.6(12) . . ?
H13 C04V HO 107.8 . . ?
C05R C04V H13 109.1 . . ?
C05R C04V HO 109.1 . . ?
C04H C04W H04V 109.1 . . ?
C04H C04W H04W 109.1 . . ?
H04V C04W H04W 107.9 . . ?
C05S C04W C04H 112.4(13) . . ?
C05S C04W H04V 109.1 . . ?
C05S C04W H04W 109.1 . . ?
O019 C04X H04X 110.4 . . ?
O019 C04X H04Y 110.4 . . ?
O019 C04X C05C 106.6(10) . . ?
H04X C04X H04Y 108.6 . . ?
C05C C04X H04X 110.4 . . ?
C05C C04X H04Y 110.4 . . ?
C03N C04Y H04Z 109.2 . . ?
C03N C04Y HP 109.2 . . ?
H04Z C04Y HP 107.9 . . ?
C05E C04Y C03N 112.2(11) . . ?
C05E C04Y H04Z 109.2 . . ?
C05E C04Y HP 109.2 . . ?
C044 C04Z C04J 120.2(13) . . ?
C044 C04Z H04 119.9 . . ?
C04J C04Z H04 119.9 . . ?
C04F C050 H05T 109.8 . . ?
C04F C050 H05U 109.8 . . ?
H05T C050 H05U 108.2 . . ?
C05O C050 C04F 109.4(11) . . ?
C05O C050 H05T 109.8 . . ?
C05O C050 H05U 109.8 . . ?
C04L C051 H051 119.8 . . ?
C04Q C051 C04L 120.3(12) . . ?
C04Q C051 H051 119.8 . . ?
C04R C052 H05V 109.0 . . ?
C04R C052 H05W 109.0 . . ?
C04R C052 C05Q 112.9(12) . . ?
H05V C052 H05W 107.8 . . ?
C05Q C052 H05V 109.0 . . ?
C05Q C052 H05W 109.0 . . ?
C04I C053 H26 108.8 . . ?
C04I C053 HQ 108.8 . . ?
H26 C053 HQ 107.7 . . ?
C05H C053 C04I 113.7(12) . . ?
C05H C053 H26 108.8 . . ?
C05H C053 HQ 108.8 . . ?
N059 C054 C05D 173(2) . . ?
C04C C055 H05A 109.5 . . ?
C04C C055 H05B 109.5 . . ?
C04C C055 H05C 109.5 . . ?
H05A C055 H05B 109.5 . . ?
H05A C055 H05C 109.5 . . ?
H05B C055 H05C 109.5 . . ?
C04G C056 H27 109.5 . . ?
C04G C056 HR 109.5 . . ?
C04G C056 C05L 110.6(13) . . ?
H27 C056 HR 108.1 . . ?
C05L C056 H27 109.5 . . ?
C05L C056 HR 109.5 . . ?
C03U C057 H28 109.1 . . ?
C03U C057 HS 109.1 . . ?
C03U C057 C05J 112.7(14) . . ?
H28 C057 HS 107.8 . . ?
C05J C057 H28 109.1 . . ?
C05J C057 HS 109.1 . . ?
C03V C058 H05D 108.7 . . ?
C03V C058 H05E 108.7 . . ?
H05D C058 H05E 107.6 . . ?
C05X C058 C03V 114.0(15) . . ?
C05X C058 H05D 108.7 . . ?
C05X C058 H05E 108.7 . . ?
O00X C05A H05F 110.2 . . ?
O00X C05A H05G 110.2 . . ?
O00X C05A C05U 107.4(12) . . ?
H05F C05A H05G 108.5 . . ?
C05U C05A H05F 110.2 . . ?
C05U C05A H05G 110.2 . . ?
C04X C05C H05X 109.3 . . ?
C04X C05C H05Y 109.3 . . ?
C04X C05C C067 111.7(13) . . ?
H05X C05C H05Y 107.9 . . ?
C067 C05C H05X 109.3 . . ?
C067 C05C H05Y 109.3 . . ?
C054 C05D H36 109.5 . . ?
C054 C05D HT 109.5 . . ?
C054 C05D HU 109.5 . . ?
H36 C05D HT 109.5 . . ?
H36 C05D HU 109.5 . . ?
HT C05D HU 109.5 . . ?
C04Y C05E H05Z 109.5 . . ?
C04Y C05E HV 109.5 . . ?
C04Y C05E HW 109.5 . . ?
H05Z C05E HV 109.5 . . ?
H05Z C05E HW 109.5 . . ?
HV C05E HW 109.5 . . ?
C04P C05F H05 108.3 . . ?
C04P C05F HX 108.3 . . ?
H05 C05F HX 107.4 . . ?
C060 C05F C04P 116.1(15) . . ?
C060 C05F H05 108.3 . . ?
C060 C05F HX 108.3 . . ?
C03Z C05G H05H 109.5 . . ?
C03Z C05G H05I 109.5 . . ?
C03Z C05G H05J 109.5 . . ?
H05H C05G H05I 109.5 . . ?
H05H C05G H05J 109.5 . . ?
H05I C05G H05J 109.5 . . ?
C053 C05H H29 109.5 . . ?
C053 C05H HY 109.5 . . ?
C053 C05H HZ 109.5 . . ?
H29 C05H HY 109.5 . . ?
H29 C05H HZ 109.5 . . ?
HY C05H HZ 109.5 . . ?
O016 C05I H30 109.7 . . ?
O016 C05I H37 109.7 . . ?
O016 C05I C05Y 109.9(14) . . ?
H30 C05I H37 108.2 . . ?
C05Y C05I H30 109.7 . . ?
C05Y C05I H37 109.7 . . ?
C057 C05J H31 109.5 . . ?
C057 C05J H38 109.5 . . ?
C057 C05J H39 109.5 . . ?
H31 C05J H38 109.5 . . ?
H31 C05J H39 109.5 . . ?
H38 C05J H39 109.5 . . ?
C04E C05K H14 109.5 . . ?
C04E C05K H40 109.5 . . ?
C04E C05K H41 109.5 . . ?
H14 C05K H40 109.5 . . ?
H14 C05K H41 109.5 . . ?
H40 C05K H41 109.5 . . ?
C056 C05L H32 109.5 . . ?
C056 C05L H42 109.5 . . ?
C056 C05L H43 109.5 . . ?
H32 C05L H42 109.5 . . ?
H32 C05L H43 109.5 . . ?
H42 C05L H43 109.5 . . ?
O015 C05M H15 108.7 . . ?
O015 C05M H44 108.7 . . ?
O015 C05M C064 114.1(13) . . ?
H15 C05M H44 107.6 . . ?
C064 C05M H15 108.7 . . ?
C064 C05M H44 108.7 . . ?
C04U C05N H33 104.4 . . ?
C04U C05N H45 104.4 . . ?
H33 C05N H45 105.6 . . ?
C06E C05N C04U 131(2) . . ?
C06E C05N H33 104.4 . . ?
C06E C05N H45 104.4 . . ?
C050 C05O H1 109.5 . . ?
C050 C05O H46 109.5 . . ?
C050 C05O H47 109.5 . . ?
H1 C05O H46 109.5 . . ?
H1 C05O H47 109.5 . . ?
H46 C05O H47 109.5 . . ?
C04M C05P H05K 109.1 . . ?
C04M C05P H05L 109.1 . . ?
C04M C05P C06D 112.5(13) . . ?
H05K C05P H05L 107.8 . . ?
C06D C05P H05K 109.1 . . ?
C06D C05P H05L 109.1 . . ?
C052 C05Q H2 109.3 . . ?
C052 C05Q H48 109.3 . . ?
C052 C05Q C06F 111.7(14) . . ?
H2 C05Q H48 107.9 . . ?
C06F C05Q H2 109.3 . . ?
C06F C05Q H48 109.3 . . ?
C04V C05R H16 109.5 . . ?
C04V C05R H49 109.5 . . ?
C04V C05R H50 109.5 . . ?
H16 C05R H49 109.5 . . ?
H16 C05R H50 109.5 . . ?
H49 C05R H50 109.5 . . ?
C04W C05S H3 108.6 . . ?
C04W C05S H51 108.6 . . ?
C04W C05S C062 114.6(16) . . ?
H3 C05S H51 107.6 . . ?
C062 C05S H3 108.6 . . ?
C062 C05S H51 108.6 . . ?
O00U C05T H17 109.9 . . ?
O00U C05T H52 109.9 . . ?
O00U C05T C06A 108.8(12) . . ?
H17 C05T H52 108.3 . . ?
C06A C05T H17 109.9 . . ?
C06A C05T H52 109.9 . . ?
C05A C05U H05M 109.1 . . ?
C05A C05U H05N 109.1 . . ?
C05A C05U C069 112.6(16) . . ?
H05M C05U H05N 107.8 . . ?
C069 C05U H05M 109.1 . . ?
C069 C05U H05N 109.1 . . ?
C058 C05X H05O 110.5 . . ?
C058 C05X H05P 110.5 . . ?
C058 C05X C05Z 106.0(18) . . ?
H05O C05X H05P 108.7 . . ?
C05Z C05X H05O 110.5 . . ?
C05Z C05X H05P 110.5 . . ?
C05I C05Y H34 107.6 . . ?
C05I C05Y H53 107.6 . . ?
H34 C05Y H53 107.0 . . ?
C061 C05Y C05I 118.9(18) . . ?
C061 C05Y H34 107.6 . . ?
C061 C05Y H53 107.6 . . ?
C05X C05Z H05Q 109.5 . . ?
C05X C05Z H05R 109.5 . . ?
C05X C05Z H05S 109.5 . . ?
H05Q C05Z H05R 109.5 . . ?
H05Q C05Z H05S 109.5 . . ?
H05R C05Z H05S 109.5 . . ?
C05F C060 H06I 108.1 . . ?
C05F C060 H06J 108.1 . . ?
C05F C060 C14 117.0(19) . . ?
H06I C060 H06J 107.3 . . ?
C14 C060 H06I 108.1 . . ?
C14 C060 H06J 108.1 . . ?
C05Y C061 H06W 108.3 . . ?
C05Y C061 H06X 108.3 . . ?
C05Y C061 C5 115.9(18) . . ?
H06W C061 H06X 107.4 . . ?
C5 C061 H06W 108.3 . . ?
C5 C061 H06X 108.3 . . ?
C05S C062 H06K 109.5 . . ?
C05S C062 H06L 109.5 . . ?
C05S C062 H06M 109.5 . . ?
H06K C062 H06L 109.5 . . ?
H06K C062 H06M 109.5 . . ?
H06L C062 H06M 109.5 . . ?
H06Y C063 H54 107.5 . . ?
C066 C063 H06Y 108.4 . . ?
C066 C063 H54 108.4 . . ?
C18 C063 H06Y 108.4 . . ?
C18 C063 H54 108.4 . . ?
C18 C063 C066 115(2) . . ?
C05M C064 H06S 107.3 . . ?
C05M C064 H06T 107.3 . . ?
C05M C064 C3 119.9(15) . . ?
H06S C064 H06T 106.9 . . ?
C3 C064 H06S 107.3 . . ?
C3 C064 H06T 107.3 . . ?
O018 C066 C063 105.6(16) . . ?
O018 C066 H06Z 110.6 . . ?
O018 C066 H55 110.6 . . ?
C063 C066 H06Z 110.6 . . ?
C063 C066 H55 110.6 . . ?
H06Z C066 H55 108.8 . . ?
C05C C067 H06N 108.7 . . ?
C05C C067 H06O 108.7 . . ?
H06N C067 H06O 107.6 . . ?
C13 C067 C05C 114.3(17) . . ?
C13 C067 H06N 108.7 . . ?
C13 C067 H06O 108.7 . . ?
C05U C069 H06A 109.2 . . ?
C05U C069 H06B 109.2 . . ?
H06A C069 H06B 107.9 . . ?
C06G C069 C05U 112.2(18) . . ?
C06G C069 H06A 109.2 . . ?
C06G C069 H06B 109.2 . . ?
C05T C06A H06U 109.7 . . ?
C05T C06A H06V 109.7 . . ?
H06U C06A H06V 108.2 . . ?
C1 C06A C05T 109.8(15) . . ?
C1 C06A H06U 109.7 . . ?
C1 C06A H06V 109.7 . . ?
C05P C06D H06C 109.5 . . ?
C05P C06D H06D 109.5 . . ?
C05P C06D H06E 109.5 . . ?
H06C C06D H06D 109.5 . . ?
H06C C06D H06E 109.5 . . ?
H06D C06D H06E 109.5 . . ?
C05N C06E H06 108.0 . . ?
C05N C06E H56 108.0 . . ?
C05N C06E C06H 117(2) . . ?
H06 C06E H56 107.3 . . ?
C06H C06E H06 108.0 . . ?
C06H C06E H56 108.0 . . ?
C05Q C06F H06P 109.5 . . ?
C05Q C06F H06Q 109.5 . . ?
C05Q C06F H06R 109.5 . . ?
H06P C06F H06Q 109.5 . . ?
H06P C06F H06R 109.5 . . ?
H06Q C06F H06R 109.5 . . ?
C069 C06G H06F 109.5 . . ?
C069 C06G H06G 109.5 . . ?
C069 C06G H06H 109.5 . . ?
H06F C06G H06G 109.5 . . ?
H06F C06G H06H 109.5 . . ?
H06G C06G H06H 109.5 . . ?
C06E C06H H35 109.5 . . ?
C06E C06H H57 109.5 . . ?
C06E C06H H58 109.5 . . ?
H35 C06H H57 109.5 . . ?
H35 C06H H58 109.5 . . ?
H57 C06H H58 109.5 . . ?
C060 C14 H14A 109.5 . . ?
C060 C14 H14B 109.5 . . ?
C060 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C063 C18 H18A 108.0 . . ?
C063 C18 H18B 108.0 . . ?
C063 C18 C26 117(3) . . ?
H18A C18 H18B 107.3 . . ?
C26 C18 H18A 108.0 . . ?
C26 C18 H18B 108.0 . . ?
C18 C26 H26A 109.5 . . ?
C18 C26 H26B 109.5 . . ?
C18 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C061 C5 H5A 109.5 . . ?
C061 C5 H5B 109.5 . . ?
C061 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C06A C1 H1A 109.0 . . ?
C06A C1 H1B 109.0 . . ?
H1A C1 H1B 107.8 . . ?
C22 C1 C06A 112.9(18) . . ?
C22 C1 H1A 109.0 . . ?
C22 C1 H1B 109.0 . . ?
C1 C22 H22A 109.5 . . ?
C1 C22 H22B 109.5 . . ?
C1 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C067 C13 H13A 109.5 . . ?
C067 C13 H13B 109.5 . . ?
C067 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C064 C3 H3A 108.8 . . ?
C064 C3 H3B 108.8 . . ?
H3A C3 H3B 107.7 . . ?
C2 C3 C064 113.8(17) . . ?
C2 C3 H3A 108.8 . . ?
C2 C3 H3B 108.8 . . ?
C3 C2 H2A 109.5 . . ?
C3 C2 H2B 109.5 . . ?
C3 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Au01 P00D C01G C01H -114.3(6) . . . . ?
Au01 P00D C01G C02E 61.7(10) . . . . ?
Au01 P00D C020 C01Z 112.8(6) . . . . ?
Au01 P00D C020 C024 -67.6(10) . . . . ?
Au01 P00D C02U C03C -164.0(7) . . . . ?
Au01 P00D C02U C04L 17.2(11) . . . . ?
Au02 P00E C01O C03Q -9.7(9) . . . . ?
Au02 P00E C01O C04J 169.8(8) . . . . ?
Au02 P00E C036 C02S -116.3(7) . . . . ?
Au02 P00E C036 C034 59.9(13) . . . . ?
Au02 P00E C03F C02Y -63.5(12) . . . . ?
Au02 P00E C03F C03E 118.1(6) . . . . ?
Au03 P00F C029 C032 -175.0(8) . . . . ?
Au03 P00F C029 C03D 4.0(11) . . . . ?
Au03 P00F C02C C01R 60.6(12) . . . . ?
Au03 P00F C02C C026 -115.6(6) . . . . ?
Au03 P00F C02P C022 -64.5(10) . . . . ?
Au03 P00F C02P C023 114.7(6) . . . . ?
Au04 P00I C03B C02R -116.2(7) . . . . ?
Au04 P00I C03B C03A 61.5(13) . . . . ?
Au04 P00I C043 C01S 116.2(7) . . . . ?
Au04 P00I C043 C03M -65.7(13) . . . . ?
Au04 P00I C049 C05B 7.4(8) . . . . ?
Au04 P00I C049 C05V -171.8(6) . . . . ?
Se5 C01A C01J C01X 0.7(10) . . . . ?
Se5 C01A C01J C01Z -176.1(7) . . . . ?
Se5 C01A C01T O00O -3.3(15) . . . . ?
Se5 C01A C01T C024 174.8(7) . . . . ?
Se5 C01P C01X C01J -1.7(9) . . . . ?
Se5 C01P C01X C027 178.4(7) . . . . ?
Se7 C01M C01Q O00N 1.9(15) . . . . ?
Se7 C01M C01Q C01I -179.4(7) . . . . ?
Se6 C01E C01K O00T -0.9(15) . . . . ?
Se6 C01E C01K C01R -178.5(7) . . . . ?
Se6 C01E C01L C017 0.1(10) . . . . ?
Se6 C01E C01L C026 179.6(7) . . . . ?
Se1 C02W C038 O011 3.3(18) . . . . ?
Se1 C02W C038 C03A -172.5(8) . . . . ?
Se1 C033 C037 O00W -6.4(14) . . . . ?
Se1 C033 C037 C021 175.4(7) . . . . ?
Se C01U C021 O00V 6.0(17) . . . . ?
Se C01U C021 C037 -174.1(8) . . . . ?
Se C01U C02G C025 1.7(11) . . . . ?
Se C01U C02G C02L 175.1(8) . . . . ?
Se C02X C03S O014 -4.4(19) . . . . ?
Se C02X C03S C03M 173.7(9) . . . . ?
Se3 C02M C035 O00Z 2.9(17) . . . . ?
Se3 C02M C035 C02I -178.0(8) . . . . ?
Se3 C02M C03O C02T 179.1(8) . . . . ?
Se3 C02M C03O C03J -2.8(12) . . . . ?
Se2 C02N C03L O019 3.8(19) . . . . ?
Se2 C02N C03L C034 -176.5(9) . . . . ?
P00D C01G C01H C01C 178.7(7) . . . . ?
P00D C01G C01H C01Z -5.6(10) . . . . ?
P00D C01G C02E O00X 1.5(15) . . . . ?
P00D C01G C02E C01B -176.7(7) . . . . ?
P00D C020 C024 O00Q 5.3(14) . . . . ?
P00D C020 C024 C01T 179.4(7) . . . . ?
P00D C02U C03C C04O -178.7(9) . . . . ?
P00D C02U C04L C051 177.0(10) . . . . ?
P00E C01O C03Q C046 -178.9(8) . . . . ?
P00E C01O C04J C04Z 177.9(9) . . . . ?
P00F C029 C032 C039 178.6(9) . . . . ?
P00F C029 C03D C04B 179.5(10) . . . . ?
P00I C049 C05B C065 -179.2(9) . . . . ?
P00I C049 C05V C068 179.2(9) . . . . ?
O00L C01F C01P Se5 4.3(15) . . . . ?
O00L C01F C01P C01X -177.9(8) . . . . ?
O00L C01F C02F O00S -2.1(11) . . . . ?
O00L C01F C02F C030 -179.1(8) . . . . ?
O00L C02O C03W C03Z -177.8(9) . . . . ?
O00M C01I C01Q O00N -1.2(10) . . . . ?
O00M C01I C01Q C01M 180.0(7) . . . . ?
O00M C01I C02D Se6 -0.7(15) . . . . ?
O00M C01I C02D C017 177.5(8) . . . . ?
O00N C02K C031 C04V 179.0(8) . . . . ?
O00O C01T C024 O00Q -5.8(12) . . . . ?
O00O C01T C024 C020 -179.5(8) . . . . ?
O00O C03P C04M C05P 178.8(12) . . . . ?
O00P C01B C01V Se4 -0.2(15) . . . . ?
O00P C01B C01V C01C 179.8(8) . . . . ?
O00P C01B C02E O00X 2.9(12) . . . . ?
O00P C01B C02E C01G -178.9(8) . . . . ?
O00P C03V C058 C05X 176.8(14) . . . . ?
O00Q C02Z C03I C04C 57.8(12) . . . . ?
O00R C02Y C03F P00E 2.2(17) . . . . ?
O00R C02Y C03F C03E -179.5(9) . . . . ?
O00S C02F C030 Se4 -0.1(15) . . . . ?
O00S C02F C030 C027 178.5(8) . . . . ?
O00T C01K C01R O015 6.6(13) . . . . ?
O00T C01K C01R C02C -178.8(9) . . . . ?
O00T C045 C04A C04E -73.4(13) . . . . ?
O00U C022 C028 O010 -2.4(12) . . . . ?
O00U C022 C028 C042 178.3(8) . . . . ?
O00U C022 C02P P00F 1.6(14) . . . . ?
O00U C022 C02P C023 -177.5(8) . . . . ?
O00U C05T C06A C1 -60(2) . . . . ?
O00V C021 C037 O00W 2.2(13) . . . . ?
O00V C021 C037 C033 -179.6(8) . . . . ?
O00X C05A C05U C069 -66.9(19) . . . . ?
O00Y C02I C035 O00Z 0.0(12) . . . . ?
O00Y C02I C035 C02M -179.2(9) . . . . ?
O00Y C02I C03K Se2 -2.3(17) . . . . ?
O00Y C02I C03K C02T 177.8(9) . . . . ?
O00Y C04H C04W C05S 172.1(13) . . . . ?
O00Z C047 C04F C050 -177.3(10) . . . . ?
O010 C028 C042 Se7 -2.6(15) . . . . ?
O010 C028 C042 C02H 178.9(8) . . . . ?
O010 C04D C04T C048 66.4(13) . . . . ?
O011 C038 C03A O018 2.5(14) . . . . ?
O011 C038 C03A C03B 179.7(9) . . . . ?
O011 C03R C04I C053 -69.1(14) . . . . ?
O012 C01N C02Y O00R -3.8(14) . . . . ?
O012 C01N C02Y C03F 176.0(10) . . . . ?
O012 C01N C03T Se3 0.6(18) . . . . ?
O012 C01N C03T C03J -177.7(10) . . . . ?
O012 C04P C05F C060 60(2) . . . . ?
O013 C034 C036 P00E -0.7(19) . . . . ?
O013 C034 C036 C02S 175.1(10) . . . . ?
O013 C034 C03L O019 2.5(16) . . . . ?
O013 C034 C03L C02N -177.3(11) . . . . ?
O013 C04R C052 C05Q -173.5(14) . . . . ?
O014 C04U C05N C06E -16(4) . . . . ?
O015 C01R C02C P00F -0.8(17) . . . . ?
O015 C01R C02C C026 175.2(9) . . . . ?
O015 C05M C064 C3 177.5(16) . . . . ?
O016 C03M C03S O014 -4.2(16) . . . . ?
O016 C03M C03S C02X 177.6(10) . . . . ?
O016 C03M C043 P00I 5.6(18) . . . . ?
O016 C03M C043 C01S -176.5(10) . . . . ?
O016 C05I C05Y C061 -176.0(18) . . . . ?
C017 C01D C01M Se7 178.9(7) . . . . ?
C017 C01D C01M C01Q -2.1(12) . . . . ?
C017 C01D C02H C023 -1.0(13) . . . . ?
C017 C01D C02H C042 -179.9(8) . . . . ?
C017 C01L C026 C023 0.4(13) . . . . ?
C017 C01L C026 C02C 178.7(8) . . . . ?
O018 C03A C03B P00I -1.4(17) . . . . ?
O018 C03A C03B C02R 176.2(10) . . . . ?
O019 C04X C05C C067 -172.3(14) . . . . ?
C01A C01J C01X C01P 0.7(12) . . . . ?
C01A C01J C01X C027 -179.4(8) . . . . ?
C01A C01J C01Z C01H 178.2(8) . . . . ?
C01A C01J C01Z C020 -1.1(13) . . . . ?
C01A C01T C024 O00Q 175.8(8) . . . . ?
C01A C01T C024 C020 2.1(13) . . . . ?
C01B O00P C03V C058 150.5(10) . . . . ?
C01C C01H C01Z C01J -0.1(13) . . . . ?
C01C C01H C01Z C020 179.2(8) . . . . ?
C01C C027 C030 Se4 -0.9(9) . . . . ?
C01C C027 C030 C02F -179.9(8) . . . . ?
C01D C017 C01L C01E 177.4(8) . . . . ?
C01D C017 C01L C026 -2.1(13) . . . . ?
C01D C017 C02D Se6 -177.9(7) . . . . ?
C01D C017 C02D C01I 3.4(13) . . . . ?
C01D C01M C01Q O00N -176.8(8) . . . . ?
C01D C01M C01Q C01I 1.9(12) . . . . ?
C01D C02H C042 Se7 1.2(10) . . . . ?
C01D C02H C042 C028 -179.9(8) . . . . ?
C01E C01K C01R O015 -175.7(9) . . . . ?
C01E C01K C01R C02C -1.2(15) . . . . ?
C01E C01L C026 C023 -179.1(8) . . . . ?
C01E C01L C026 C02C -0.8(14) . . . . ?
C01F O00L C02O C03W -178.4(8) . . . . ?
C01F C01P C01X C01J 179.8(8) . . . . ?
C01F C01P C01X C027 0.0(13) . . . . ?
C01F C02F C030 Se4 176.5(7) . . . . ?
C01F C02F C030 C027 -4.9(12) . . . . ?
C01G P00D C020 C01Z -3.4(7) . . . . ?
C01G P00D C020 C024 176.2(10) . . . . ?
C01G P00D C02U C03C -35.6(10) . . . . ?
C01G P00D C02U C04L 145.6(10) . . . . ?
C01G C01H C01Z C01J -176.0(8) . . . . ?
C01G C01H C01Z C020 3.3(12) . . . . ?
C01H C01C C01V Se4 178.7(7) . . . . ?
C01H C01C C01V C01B -1.3(12) . . . . ?
C01H C01C C027 C01X -1.3(13) . . . . ?
C01H C01C C027 C030 -177.5(8) . . . . ?
C01H C01G C02E O00X 177.1(8) . . . . ?
C01H C01G C02E C01B -1.0(13) . . . . ?
C01H C01Z C020 P00D 0.9(9) . . . . ?
C01H C01Z C020 C024 -178.8(8) . . . . ?
C01I O00M C01Y C01W -176.8(7) . . . . ?
C01J C01A C01T O00O 179.2(8) . . . . ?
C01J C01A C01T C024 -2.6(13) . . . . ?
C01J C01X C027 C01C 2.5(12) . . . . ?
C01J C01X C027 C030 178.5(8) . . . . ?
C01J C01Z C020 P00D -179.8(7) . . . . ?
C01J C01Z C020 C024 0.5(13) . . . . ?
C01K O00T C045 C04A -176.3(9) . . . . ?
C01K C01E C01L C017 -179.2(8) . . . . ?
C01K C01E C01L C026 0.3(13) . . . . ?
C01K C01R C02C P00F -175.4(8) . . . . ?
C01K C01R C02C C026 0.6(14) . . . . ?
C01L C017 C01D C01M -177.0(8) . . . . ?
C01L C017 C01D C02H 2.3(13) . . . . ?
C01L C017 C02D Se6 -1.4(9) . . . . ?
C01L C017 C02D C01I 179.8(8) . . . . ?
C01L C01E C01K O00T 178.2(8) . . . . ?
C01L C01E C01K C01R 0.7(13) . . . . ?
C01L C026 C02C P00F 177.5(7) . . . . ?
C01L C026 C02C C01R 0.3(14) . . . . ?
C01M C01D C02H C023 178.3(8) . . . . ?
C01M C01D C02H C042 -0.5(12) . . . . ?
C01N O012 C04P C05F -164.6(13) . . . . ?
C01N C02Y C03F P00E -177.7(9) . . . . ?
C01N C02Y C03F C03E 0.6(15) . . . . ?
C01O P00E C036 C02S 114.2(8) . . . . ?
C01O P00E C036 C034 -69.6(13) . . . . ?
C01O P00E C03F C02Y 65.2(12) . . . . ?
C01O P00E C03F C03E -113.2(7) . . . . ?
C01O C03Q C046 C044 -1.6(16) . . . . ?
C01O C04J C04Z C044 3.7(19) . . . . ?
C01P C01F C02F O00S -179.5(7) . . . . ?
C01P C01F C02F C030 3.5(13) . . . . ?
C01P C01X C027 C01C -177.6(8) . . . . ?
C01P C01X C027 C030 -1.6(13) . . . . ?
C01Q O00N C02K C031 -180.0(7) . . . . ?
C01Q C01I C02D Se6 178.2(7) . . . . ?
C01Q C01I C02D C017 -3.5(12) . . . . ?
C01R O015 C05M C064 -81.4(18) . . . . ?
C01S C025 C02G C01U 174.1(9) . . . . ?
C01S C025 C02G C02L 0.3(14) . . . . ?
C01S C025 C02X Se -175.5(8) . . . . ?
C01S C025 C02X C03S 0.6(15) . . . . ?
C01S C02R C03B P00I -3.5(12) . . . . ?
C01S C02R C03B C03A 178.3(9) . . . . ?
C01T O00O C03P C04M -162.1(9) . . . . ?
C01T C01A C01J C01X 178.9(8) . . . . ?
C01T C01A C01J C01Z 2.1(13) . . . . ?
C01U C021 C037 O00W -177.7(9) . . . . ?
C01U C021 C037 C033 0.5(14) . . . . ?
C01U C02G C02L C02B -173.9(9) . . . . ?
C01U C02G C02L C033 -0.2(15) . . . . ?
C01V C01B C02E O00X -179.1(8) . . . . ?
C01V C01B C02E C01G -0.9(13) . . . . ?
C01V C01C C01H C01G -0.7(13) . . . . ?
C01V C01C C01H C01Z -176.3(8) . . . . ?
C01V C01C C027 C01X 175.2(8) . . . . ?
C01V C01C C027 C030 -1.0(12) . . . . ?
C01X C01J C01Z C01H 1.4(13) . . . . ?
C01X C01J C01Z C020 -177.9(8) . . . . ?
C01X C027 C030 Se4 -177.0(7) . . . . ?
C01X C027 C030 C02F 4.0(12) . . . . ?
C01Y O00M C01I C01Q -179.9(7) . . . . ?
C01Y O00M C01I C02D -0.9(12) . . . . ?
C01Y C01W C02A C03X 176.6(8) . . . . ?
C01Z C01J C01X C01P 177.6(8) . . . . ?
C01Z C01J C01X C027 -2.6(12) . . . . ?
C01Z C020 C024 O00Q -175.1(7) . . . . ?
C01Z C020 C024 C01T -1.0(12) . . . . ?
C020 P00D C01G C01H 5.0(7) . . . . ?
C020 P00D C01G C02E -179.0(10) . . . . ?
C020 P00D C02U C03C 63.4(10) . . . . ?
C020 P00D C02U C04L -115.5(10) . . . . ?
C021 O00V C04K C04G 175.2(9) . . . . ?
C021 C01U C02G C025 -174.8(9) . . . . ?
C021 C01U C02G C02L -1.3(15) . . . . ?
C022 O00U C05T C06A -177.9(13) . . . . ?
C022 C028 C042 Se7 176.6(7) . . . . ?
C022 C028 C042 C02H -1.9(13) . . . . ?
C023 C026 C02C P00F -4.1(10) . . . . ?
C023 C026 C02C C01R 178.7(8) . . . . ?
C023 C02H C042 Se7 -177.6(7) . . . . ?
C023 C02H C042 C028 1.3(13) . . . . ?
C024 O00Q C02Z C03I 135.3(9) . . . . ?
C025 C01S C02R C02B 1.9(15) . . . . ?
C025 C01S C02R C03B -173.7(10) . . . . ?
C025 C01S C043 P00I 177.3(8) . . . . ?
C025 C01S C043 C03M -1.2(15) . . . . ?
C025 C02G C02L C02B -0.4(15) . . . . ?
C025 C02G C02L C033 173.3(9) . . . . ?
C025 C02X C03S O014 -179.0(10) . . . . ?
C025 C02X C03S C03M -1.0(16) . . . . ?
C026 C023 C02H C01D -0.6(13) . . . . ?
C026 C023 C02H C042 178.3(8) . . . . ?
C026 C023 C02P P00F 2.2(10) . . . . ?
C026 C023 C02P C022 -178.4(8) . . . . ?
C027 C01C C01H C01G 175.7(8) . . . . ?
C027 C01C C01H C01Z 0.0(12) . . . . ?
C027 C01C C01V Se4 2.3(10) . . . . ?
C027 C01C C01V C01B -177.7(8) . . . . ?
C028 O010 C04D C04T -170.9(8) . . . . ?
C028 C022 C02P P00F 178.1(7) . . . . ?
C028 C022 C02P C023 -1.1(13) . . . . ?
C029 P00F C02C C01R -69.8(12) . . . . ?
C029 P00F C02C C026 113.9(7) . . . . ?
C029 P00F C02P C022 65.6(11) . . . . ?
C029 P00F C02P C023 -115.2(7) . . . . ?
C029 C032 C039 C04N 0.3(19) . . . . ?
C029 C03D C04B C04N 4(2) . . . . ?
C02A C01W C01Y O00M 175.7(7) . . . . ?
C02B C02L C033 Se1 -2.1(11) . . . . ?
C02B C02L C033 C037 175.9(9) . . . . ?
C02B C02R C03B P00I -178.9(8) . . . . ?
C02B C02R C03B C03A 2.8(16) . . . . ?
C02B C02W C038 O011 -177.2(9) . . . . ?
C02B C02W C038 C03A 7.0(14) . . . . ?
C02C P00F C029 C032 -45.1(10) . . . . ?
C02C P00F C029 C03D 133.9(9) . . . . ?
C02C P00F C02P C022 177.0(10) . . . . ?
C02C P00F C02P C023 -3.8(7) . . . . ?
C02D C017 C01D C01M -0.6(14) . . . . ?
C02D C017 C01D C02H 178.7(8) . . . . ?
C02D C017 C01L C01E 0.9(12) . . . . ?
C02D C017 C01L C026 -178.6(8) . . . . ?
C02D C01I C01Q O00N 179.8(8) . . . . ?
C02D C01I C01Q C01M 0.9(13) . . . . ?
C02E O00X C05A C05U -164.4(11) . . . . ?
C02E C01B C01V Se4 -178.0(7) . . . . ?
C02E C01B C01V C01C 2.0(12) . . . . ?
C02E C01G C01H C01C 1.8(13) . . . . ?
C02E C01G C01H C01Z 177.5(8) . . . . ?
C02F O00S C03H C02Q -176.4(7) . . . . ?
C02F C01F C01P Se5 -178.7(7) . . . . ?
C02F C01F C01P C01X -0.9(12) . . . . ?
C02G C01U C021 O00V -178.8(9) . . . . ?
C02G C01U C021 C037 1.1(14) . . . . ?
C02G C025 C02X Se -1.2(11) . . . . ?
C02G C025 C02X C03S 175.0(10) . . . . ?
C02G C02L C033 Se1 -176.1(8) . . . . ?
C02G C02L C033 C037 1.9(14) . . . . ?
C02H C01D C01M Se7 -0.5(9) . . . . ?
C02H C01D C01M C01Q 178.6(8) . . . . ?
C02H C023 C026 C01L 0.9(13) . . . . ?
C02H C023 C026 C02C -177.5(8) . . . . ?
C02H C023 C02P P00F -179.0(7) . . . . ?
C02H C023 C02P C022 0.4(13) . . . . ?
C02I O00Y C04H C04W -179.3(10) . . . . ?
C02J C02N C03L O019 -177.4(11) . . . . ?
C02J C02N C03L C034 2.4(16) . . . . ?
C02J C02S C036 P00E 178.9(8) . . . . ?
C02J C02S C036 C034 2.0(16) . . . . ?
C02J C02S C03E C03F -179.6(9) . . . . ?
C02J C02S C03E C03J -2.6(15) . . . . ?
C02J C02T C03K Se2 -0.2(11) . . . . ?
C02J C02T C03K C02I 179.7(9) . . . . ?
C02J C02T C03O C02M -179.2(10) . . . . ?
C02J C02T C03O C03J 2.8(15) . . . . ?
C02K O00N C01Q C01I 169.2(7) . . . . ?
C02K O00N C01Q C01M -12.0(12) . . . . ?
C02K C031 C04V C05R 178.1(11) . . . . ?
C02L C02B C02R C01S -2.0(15) . . . . ?
C02L C02B C02R C03B 173.3(10) . . . . ?
C02L C02B C02W Se1 1.4(11) . . . . ?
C02L C02B C02W C038 -178.3(9) . . . . ?
C02L C033 C037 O00W 176.1(8) . . . . ?
C02L C033 C037 C021 -2.0(14) . . . . ?
C02N C02J C02S C036 -2.3(16) . . . . ?
C02N C02J C02S C03E -178.2(10) . . . . ?
C02N C02J C02T C03K 0.1(15) . . . . ?
C02N C02J C02T C03O 178.1(10) . . . . ?
C02O O00L C01F C01P -9.7(13) . . . . ?
C02O O00L C01F C02F 173.1(8) . . . . ?
C02O C03W C03Z C05G 179.6(12) . . . . ?
C02P P00F C029 C032 54.5(10) . . . . ?
C02P P00F C029 C03D -126.5(9) . . . . ?
C02P P00F C02C C01R -179.3(11) . . . . ?
C02P P00F C02C C026 4.4(7) . . . . ?
C02P C022 C028 O010 -178.8(8) . . . . ?
C02P C022 C028 C042 1.9(13) . . . . ?
C02P C023 C026 C01L 179.8(8) . . . . ?
C02P C023 C026 C02C 1.3(12) . . . . ?
C02P C023 C02H C01D -179.4(8) . . . . ?
C02P C023 C02H C042 -0.5(14) . . . . ?
C02R C01S C025 C02G -1.0(15) . . . . ?
C02R C01S C025 C02X 173.2(10) . . . . ?
C02R C01S C043 P00I 4.3(12) . . . . ?
C02R C01S C043 C03M -174.2(10) . . . . ?
C02R C02B C02L C02G 1.3(15) . . . . ?
C02R C02B C02L C033 -172.6(9) . . . . ?
C02R C02B C02W Se1 174.3(8) . . . . ?
C02R C02B C02W C038 -5.4(14) . . . . ?
C02S C02J C02N Se2 179.1(8) . . . . ?
C02S C02J C02N C03L 0.0(16) . . . . ?
C02S C02J C02T C03K -178.9(9) . . . . ?
C02S C02J C02T C03O -1.0(15) . . . . ?
C02S C03E C03F P00E -1.1(11) . . . . ?
C02S C03E C03F C02Y -179.9(9) . . . . ?
C02S C03E C03J C03O 4.5(15) . . . . ?
C02S C03E C03J C03T 178.0(10) . . . . ?
C02T C02J C02N Se2 0.1(12) . . . . ?
C02T C02J C02N C03L -179.0(10) . . . . ?
C02T C02J C02S C036 176.7(10) . . . . ?
C02T C02J C02S C03E 0.8(15) . . . . ?
C02U P00D C01G C01H 113.7(7) . . . . ?
C02U P00D C01G C02E -70.3(10) . . . . ?
C02U P00D C020 C01Z -112.9(7) . . . . ?
C02U P00D C020 C024 66.7(10) . . . . ?
C02U C03C C04O C04Q 1.3(19) . . . . ?
C02U C04L C051 C04Q 2(2) . . . . ?
C02V C02Q C03H O00S 174.7(7) . . . . ?
C02W C02B C02L C02G 174.4(9) . . . . ?
C02W C02B C02L C033 0.5(14) . . . . ?
C02W C02B C02R C01S -175.0(9) . . . . ?
C02W C02B C02R C03B 0.4(16) . . . . ?
C02W C038 C03A O018 178.8(10) . . . . ?
C02W C038 C03A C03B -4.0(16) . . . . ?
C02X C025 C02G C01U -0.4(14) . . . . ?
C02X C025 C02G C02L -174.2(9) . . . . ?
C02Y O00R C03Y C03N 176.3(9) . . . . ?
C02Y C01N C03T Se3 179.2(8) . . . . ?
C02Y C01N C03T C03J 0.9(15) . . . . ?
C02Z O00Q C024 C01T 53.1(12) . . . . ?
C02Z O00Q C024 C020 -133.0(9) . . . . ?
C02Z C03I C04C C055 -177.8(11) . . . . ?
C032 C029 C03D C04B -1.6(18) . . . . ?
C032 C039 C04N C04B 2(2) . . . . ?
C034 O013 C04R C052 -90.4(15) . . . . ?
C035 O00Z C047 C04F 176.3(9) . . . . ?
C035 C02I C03K Se2 179.0(8) . . . . ?
C035 C02I C03K C02T -0.9(14) . . . . ?
C035 C02M C03O C02T 0.0(15) . . . . ?
C035 C02M C03O C03J 178.1(9) . . . . ?
C036 P00E C01O C03Q 120.5(9) . . . . ?
C036 P00E C01O C04J -60.0(10) . . . . ?
C036 P00E C03F C02Y 176.9(12) . . . . ?
C036 P00E C03F C03E -1.5(8) . . . . ?
C036 C02S C03E C03F 4.4(14) . . . . ?
C036 C02S C03E C03J -178.7(10) . . . . ?
C036 C034 C03L O019 177.1(11) . . . . ?
C036 C034 C03L C02N -2.7(17) . . . . ?
C037 O00W C041 C03U -157.9(11) . . . . ?
C038 O011 C03R C04I 170.7(9) . . . . ?
C038 C03A C03B P00I -178.6(9) . . . . ?
C038 C03A C03B C02R -1.0(15) . . . . ?
C03A O018 C066 C063 -148.0(15) . . . . ?
C03B P00I C043 C01S -5.2(8) . . . . ?
C03B P00I C043 C03M 172.9(12) . . . . ?
C03B P00I C049 C05B 139.5(7) . . . . ?
C03B P00I C049 C05V -39.7(8) . . . . ?
C03C C02U C04L C051 -1.9(18) . . . . ?
C03C C04O C04Q C051 -1(2) . . . . ?
C03D C029 C032 C039 -0.3(17) . . . . ?
C03D C04B C04N C039 -4(2) . . . . ?
C03E C02S C036 P00E -5.2(12) . . . . ?
C03E C02S C036 C034 177.9(10) . . . . ?
C03E C03J C03O C02M 177.3(10) . . . . ?
C03E C03J C03O C02T -4.5(15) . . . . ?
C03E C03J C03T Se3 -175.8(8) . . . . ?
C03E C03J C03T C01N 3.0(15) . . . . ?
C03F P00E C01O C03Q -139.3(8) . . . . ?
C03F P00E C01O C04J 40.2(10) . . . . ?
C03F P00E C036 C02S 3.7(8) . . . . ?
C03F P00E C036 C034 179.8(12) . . . . ?
C03F C03E C03J C03O -178.8(10) . . . . ?
C03F C03E C03J C03T -5.3(16) . . . . ?
C03H O00S C02F C01F -178.5(7) . . . . ?
C03H O00S C02F C030 -1.7(12) . . . . ?
C03H C02Q C02V C04S 175.4(8) . . . . ?
C03J C03E C03F P00E -177.9(8) . . . . ?
C03J C03E C03F C02Y 3.3(15) . . . . ?
C03K C02I C035 O00Z 178.8(9) . . . . ?
C03K C02I C035 C02M -0.4(14) . . . . ?
C03K C02T C03O C02M -1.3(16) . . . . ?
C03K C02T C03O C03J -179.3(10) . . . . ?
C03L O019 C04X C05C 162.8(12) . . . . ?
C03L C034 C036 P00E -175.3(9) . . . . ?
C03L C034 C036 C02S 0.5(17) . . . . ?
C03M O016 C05I C05Y 178.9(14) . . . . ?
C03O C02M C035 O00Z -178.3(10) . . . . ?
C03O C02M C035 C02I 0.8(14) . . . . ?
C03O C02T C03K Se2 -178.2(8) . . . . ?
C03O C02T C03K C02I 1.7(15) . . . . ?
C03O C03J C03T Se3 -2.2(12) . . . . ?
C03O C03J C03T C01N 176.6(9) . . . . ?
C03P O00O C01T C01A -36.8(13) . . . . ?
C03P O00O C01T C024 144.9(9) . . . . ?
C03P C04M C05P C06D 170.5(13) . . . . ?
C03Q C01O C04J C04Z -2.6(17) . . . . ?
C03R O011 C038 C02W 20.3(15) . . . . ?
C03R O011 C038 C03A -163.6(9) . . . . ?
C03R C04I C053 C05H -65.9(16) . . . . ?
C03S O014 C04U C05N -163.1(18) . . . . ?
C03S C03M C043 P00I -177.1(9) . . . . ?
C03S C03M C043 C01S 0.8(16) . . . . ?
C03T C01N C02Y O00R 177.4(9) . . . . ?
C03T C01N C02Y C03F -2.7(16) . . . . ?
C03T C03J C03O C02M 3.5(15) . . . . ?
C03T C03J C03O C02T -178.3(9) . . . . ?
C03V O00P C01B C01V 35.9(14) . . . . ?
C03V O00P C01B C02E -146.2(10) . . . . ?
C03V C058 C05X C05Z 167.7(14) . . . . ?
C03Y O00R C02Y C01N 72.1(12) . . . . ?
C03Y O00R C02Y C03F -107.8(11) . . . . ?
C03Y C03N C04Y C05E -178.1(11) . . . . ?
C040 C048 C04T C04D 63.9(15) . . . . ?
C041 O00W C037 C021 -86.0(12) . . . . ?
C041 O00W C037 C033 95.8(12) . . . . ?
C041 C03U C057 C05J -179.6(13) . . . . ?
C043 P00I C03B C02R 4.9(8) . . . . ?
C043 P00I C03B C03A -177.4(12) . . . . ?
C043 P00I C049 C05B -122.3(7) . . . . ?
C043 P00I C049 C05V 58.5(8) . . . . ?
C043 C01S C025 C02G -173.7(10) . . . . ?
C043 C01S C025 C02X 0.5(16) . . . . ?
C043 C01S C02R C02B 174.9(10) . . . . ?
C043 C01S C02R C03B -0.6(14) . . . . ?
C043 C03M C03S O014 178.5(11) . . . . ?
C043 C03M C03S C02X 0.3(18) . . . . ?
C045 O00T C01K C01E 73.7(12) . . . . ?
C045 O00T C01K C01R -108.6(10) . . . . ?
C045 C04A C04E C05K -176.0(13) . . . . ?
C046 C044 C04Z C04J -4(2) . . . . ?
C047 O00Z C035 C02I -179.3(9) . . . . ?
C047 O00Z C035 C02M -0.1(15) . . . . ?
C047 C04F C050 C05O -179.7(12) . . . . ?
C049 P00I C03B C02R 113.2(8) . . . . ?
C049 P00I C03B C03A -69.1(13) . . . . ?
C049 P00I C043 C01S -115.4(8) . . . . ?
C049 P00I C043 C03M 62.6(13) . . . . ?
C049 C05B C065 C05W 0.0 . . . . ?
C05B C049 C05V C068 0.0 . . . . ?
C05B C065 C05W C068 0.0 . . . . ?
C065 C05W C068 C05V 0.0 . . . . ?
C05W C068 C05V C049 0.0 . . . . ?
C05V C049 C05B C065 0.0 . . . . ?
C04D O010 C028 C022 162.4(8) . . . . ?
C04D O010 C028 C042 -18.4(13) . . . . ?
C04H O00Y C02I C035 -167.8(10) . . . . ?
C04H O00Y C02I C03K 13.4(15) . . . . ?
C04H C04W C05S C062 -69(2) . . . . ?
C04J C01O C03Q C046 1.6(15) . . . . ?
C04K O00V C021 C01U 7.9(14) . . . . ?
C04K O00V C021 C037 -172.0(9) . . . . ?
C04K C04G C056 C05L 175.9(12) . . . . ?
C04L C02U C03C C04O 0.2(17) . . . . ?
C04O C04Q C051 C04L -1(2) . . . . ?
C04P O012 C01N C02Y 146.9(12) . . . . ?
C04P O012 C01N C03T -34.5(17) . . . . ?
C04P C05F C060 C14 -176.9(17) . . . . ?
C04R O013 C034 C036 120.3(12) . . . . ?
C04R O013 C034 C03L -65.1(15) . . . . ?
C04R C052 C05Q C06F 168.3(18) . . . . ?
C04U O014 C03S C02X -44(2) . . . . ?
C04U O014 C03S C03M 138.1(15) . . . . ?
C04U C05N C06E C06H 172(3) . . . . ?
C04X O019 C03L C02N 43.5(17) . . . . ?
C04X O019 C03L C034 -136.3(12) . . . . ?
C04X C05C C067 C13 86(2) . . . . ?
C04Y C03N C03Y O00R -68.5(13) . . . . ?
C04Z C044 C046 C03Q 2.7(19) . . . . ?
C056 C04G C04K O00V 68.4(13) . . . . ?
C057 C03U C041 O00W 69.8(14) . . . . ?
C05A O00X C02E C01B -78.5(12) . . . . ?
C05A O00X C02E C01G 103.3(11) . . . . ?
C05A C05U C069 C06G -177.5(18) . . . . ?
C05I O016 C03M C03S 75.1(15) . . . . ?
C05I O016 C03M C043 -107.5(14) . . . . ?
C05I C05Y C061 C5 -57(3) . . . . ?
C05M O015 C01R C01K -68.2(15) . . . . ?
C05M O015 C01R C02C 117.2(13) . . . . ?
C05M C064 C3 C2 -42(3) . . . . ?
C05T O00U C022 C028 73.5(14) . . . . ?
C05T O00U C022 C02P -110.0(13) . . . . ?
C05T C06A C1 C22 -175(2) . . . . ?
C066 O018 C03A C038 -68.2(17) . . . . ?
C066 O018 C03A C03B 114.6(15) . . . . ?
C066 C063 C18 C26 -172(3) . . . . ?
C18 C063 C066 O018 160(3) . . . . ?

