# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
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# Crystallographic Data Centre (CCDC).
# 
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# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
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# Audit and citation data items may have been added by the CCDC. 
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data_jfig226
_database_code_depnum_ccdc_archive 'CCDC 1414413'
_audit_update_record             
;
2015-07-22 deposited with the CCDC.
2015-09-17 downloaded from the CCDC.
;
_audit_creation_date             2015-07-13
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
__shelxl_version_number          2014/6
_chemical_name_common            ?
_chemical_name_systematic        '[(Et2O)TlPd(CNArDipp2]BArF'
_chemical_formula_moiety         'C66 H84 N2 O Pd Tl, C32 H12 B F24'
_chemical_formula_sum            'C98 H96 B F24 N2 O Pd Tl'
_chemical_formula_weight         2095.34
_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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tl Tl -2.8358 9.6688 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   12.7422(9)
_cell_length_b                   26.6786(18)
_cell_length_c                   28.5026(19)
_cell_angle_alpha                99.0980(10)
_cell_angle_beta                 90.1440(10)
_cell_angle_gamma                90.5090(10)
_cell_volume                     9566.9(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9812
_cell_measurement_temperature    100
_cell_measurement_theta_max      26.71
_cell_measurement_theta_min      2.21
_shelx_estimated_absorpt_T_max   0.701
_shelx_estimated_absorpt_T_min   0.632
_exptl_absorpt_coefficient_mu    1.963
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6629
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0680 before and 0.0536 after correction.
The Ratio of minimum to maximum transmission is 0.8891.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Orange
_exptl_crystal_colour_primary    Orange
_exptl_crystal_density_diffrn    1.455
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Block
_exptl_crystal_F_000             4216
_exptl_crystal_size_max          0.257
_exptl_crystal_size_mid          0.203
_exptl_crystal_size_min          0.195
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0812
_diffrn_reflns_av_unetI/netI     0.0873
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            135836
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.713
_diffrn_reflns_theta_max         24.713
_diffrn_reflns_theta_min         1.447
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker APEX CCD'
_diffrn_detector_area_resol_mean 8.0
_diffrn_detector_type            'CCD Area Detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'Fixed Chi Three-Circle Diffractometer'
_diffrn_measurement_device_type  'Bruker D8 APEX'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_diffrn_source_type              fine-focus
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                21660
_reflns_number_total             32575
_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       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'APEX2 v2013.6-2 (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2008)'
_refine_diff_density_max         1.168
_refine_diff_density_min         -1.099
_refine_diff_density_rms         0.090
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2560
_refine_ls_number_reflns         32575
_refine_ls_number_restraints     313
_refine_ls_R_factor_all          0.0790
_refine_ls_R_factor_gt           0.0454
_refine_ls_restrained_S_all      1.045
_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)+(0.0220P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0803
_refine_ls_wR_factor_ref         0.0887
_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
 C6S-C5S
 1.5 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(Tl2A) = Uanis(Tl2)
Uanis(O2S) = Uanis(O2SB)
Uanis(C6SB) = Uanis(C6S)
Uanis(C5SB) = Uanis(C5S)
Uanis(C7SB) = Uanis(C7S)
Uanis(C8S) = Uanis(C8SB)
4. Rigid body (RIGU) restrains
 C155, F37C, F38A, F38B, F38C, F39A, F39B, F39C, F37A, F37B
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 F2AA, F0AA, F1AA, C171, F0AB, F2AB, F1AB
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 F4, F5, F6, C172, F5A, F4A, F6A
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 F10, C188, F12, F11, F12A, F11A, F10A
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 F16A, F16, F18, F18A, F17, F17A, C179
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 F24A, F23, F23A, C180, F22A, F22, F24
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 F12A, F12, C188, F11, F11A, F10A, F10
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 F26, F27A, C139, F25A, F27, F25, F26A
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C8S, C8SB, C7SB, C7S, O2SB, O2S, C5S, C6SB, C6S, C5SB
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
5. Others
 Sof(F26A)=Sof(F27A)=Sof(F25A)=1-FVAR(1)
 Sof(F27)=Sof(F26)=Sof(F25)=FVAR(1)
 Sof(F48B)=1-FVAR(2)
 Sof(F48A)=FVAR(2)
 Sof(F5A)=Sof(F4A)=Sof(F6A)=1-FVAR(3)
 Sof(F4)=Sof(F5)=Sof(F6)=FVAR(3)
 Sof(F12A)=Sof(F11A)=Sof(F10A)=1-FVAR(4)
 Sof(F10)=Sof(F12)=Sof(F11)=FVAR(4)
 Sof(F0AB)=Sof(F2AB)=Sof(F1AB)=1-FVAR(5)
 Sof(F2AA)=Sof(F0AA)=Sof(F1AA)=FVAR(5)
 Sof(F16A)=Sof(F18A)=Sof(F17A)=1-FVAR(6)
 Sof(F16)=Sof(F17)=Sof(F18)=FVAR(6)
 Sof(F22A)=Sof(F23A)=Sof(F24A)=1-FVAR(7)
 Sof(F24)=Sof(F23)=Sof(F22)=FVAR(7)
 Sof(C7SB)=Sof(H7SA)=Sof(H7SB)=Sof(C8SB)=Sof(H8SA)=Sof(H8SB)=Sof(H8SC)=
 Sof(Tl2A)=Sof(O2SB)=Sof(C6SB)=Sof(H6SD)=Sof(H6SE)=Sof(H6SF)=Sof(C5SB)=
 Sof(H5SC)=Sof(H5SD)=1-FVAR(8)
 Sof(O2S)=Sof(Tl2)=Sof(C5S)=Sof(H5SA)=Sof(H5SB)=Sof(C6S)=Sof(H6SA)=Sof(H6SB)=
 Sof(H6SC)=Sof(C7S)=Sof(H7SC)=Sof(H7SD)=Sof(C8S)=Sof(H8SD)=Sof(H8SE)=Sof(H8SF)=
 FVAR(8)
 Fixed Sof: F39B(0.5) F37B(0.5) F38B(0.5) F37C(0.25) F38C(0.25) F39C(0.25)
 F37A(0.25) F38A(0.25) F39A(0.25)
6.a Ternary CH refined with riding coordinates:
 C47(H47), C29(H29), C50(H50), C59(H59), C104(H104), C32(H32), C62(H62),
 C17(H17), C20(H20), C107(H107), C95(H95), C122(H122), C110(H110), C119(H119),
 C77(H77), C80(H80)
6.b Secondary CH2 refined with riding coordinates:
 C7SB(H7SA,H7SB), C1S(H1SA,H1SB), C3S(H3SA,H3SB), C5S(H5SA,H5SB), C5SB(H5SC,
 H5SD), C7S(H7SC,H7SD)
6.c Me refined with riding coordinates:
 C19(H19A,H19B,H19C), C31(H31A,H31B,H31C), C22(H22A,H22B,H22C), C63(H63A,H63B,
 H63C), C52(H52A,H52B,H52C), C96(H96A,H96B,H96C), C18(H18A,H18B,H18C),
 C105(H10A,H10B,H10C), C51(H51A,H51B,H51C), C123(H12A,H12B,H12C), C108(H10D,
 H10E,H10F), C30(H30A,H30B,H30C), C61(H61A,H61B,H61C), C106(H10G,H10H,H10I),
 C21(H21A,H21B,H21C), C97(H97A,H97B,H97C), C64(H64A,H64B,H64C), C124(H12D,H12E,
 H12F), C111(H11A,H11B,H11C), C60(H60A,H60B,H60C), C112(H11D,H11E,H11F),
 C78(H78A,H78B,H78C), C79(H79A,H79B,H79C), C82(H82A,H82B,H82C), C109(H10J,H10K,
 H10L), C2S(H2SA,H2SB,H2SC), C33(H33A,H33B,H33C), C34(H34A,H34B,H34C), C4S(H4SA,
 H4SB,H4SC), C48(H48A,H48B,H48C), C49(H49A,H49B,H49C), C121(H12G,H12H,H12I),
 C120(H12J,H12K,H12L), C81(H81A,H81B,H81C)
6.d Aromatic/amide H refined with riding coordinates:
 C144(H144), C158(H158), C166(H166), C38(H38), C182(H182), C160(H160),
 C162(H162), C142(H142), C138(H138), C39(H39), C45(H45), C174(H174), C15(H15),
 C136(H136), C178(H178), C37(H37), C176(H176), C186(H186), C154(H154), C13(H13),
  C7(H7), C134(H134), C8(H8), C68(H68), C14(H14), C168(H168), C44(H44),
 C184(H184), C170(H170), C152(H152), C150(H150), C100(H100), C9(H9), C101(H101),
  C128(H128), C87(H87), C67(H67), C126(H126), C69(H69), C86(H86), C93(H93),
 C85(H85), C57(H57), C102(H102), C130(H130), C55(H55), C146(H146), C92(H92),
 C43(H43), C91(H91), C115(H115), C117(H117), C116(H116), C75(H75), C74(H74),
 C73(H73), C56(H56), C27(H27), C25(H25), C26(H26)
6.e Idealised Me refined as rotating group:
 C8SB(H8SA,H8SB,H8SC), C6S(H6SA,H6SB,H6SC), C6SB(H6SD,H6SE,H6SF), C8S(H8SD,
 H8SE,H8SF)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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
Tl1 Tl 0.59906(2) 0.61237(2) -0.20271(2) 0.03388(6) Uani 1 1 d . . . . .
Pd1 Pd 0.66158(3) 0.53355(2) -0.27106(2) 0.02893(10) Uani 1 1 d . . . . .
O1S O 0.7988(3) 0.61888(14) -0.16649(13) 0.0456(10) Uani 1 1 d . . . . .
N1 N 0.6781(3) 0.59488(14) -0.35494(14) 0.0243(10) Uani 1 1 d . . . . .
N2 N 0.5848(3) 0.46408(14) -0.20069(13) 0.0234(9) Uani 1 1 d . . . . .
C1 C 0.6770(4) 0.57450(18) -0.32215(17) 0.0270(12) Uani 1 1 d . . . . .
C1S C 0.8797(5) 0.5884(3) -0.1928(2) 0.070(2) Uani 1 1 d . . . . .
H1SA H 0.8517 0.5733 -0.2243 0.084 Uiso 1 1 calc R . . . .
H1SB H 0.9400 0.6105 -0.1978 0.084 Uiso 1 1 calc R . . . .
C2 C 0.6211(4) 0.48922(17) -0.22573(17) 0.0268(12) Uani 1 1 d . . . . .
C2S C 0.9144(6) 0.5494(3) -0.1688(3) 0.102(3) Uani 1 1 d . . . . .
H2SA H 0.9687 0.5298 -0.1877 0.153 Uiso 1 1 calc R . . . .
H2SB H 0.9435 0.5642 -0.1378 0.153 Uiso 1 1 calc R . . . .
H2SC H 0.8552 0.5270 -0.1643 0.153 Uiso 1 1 calc R . . . .
C3S C 0.8357(4) 0.6492(2) -0.1244(2) 0.0450(15) Uani 1 1 d . . . . .
H3SA H 0.8992 0.6683 -0.1313 0.054 Uiso 1 1 calc R . . . .
H3SB H 0.8544 0.6274 -0.1007 0.054 Uiso 1 1 calc R . . . .
C4S C 0.7503(4) 0.6858(2) -0.1050(2) 0.0532(17) Uani 1 1 d . . . . .
H4SA H 0.7752 0.7070 -0.0758 0.080 Uiso 1 1 calc R . . . .
H4SB H 0.7326 0.7074 -0.1286 0.080 Uiso 1 1 calc R . . . .
H4SC H 0.6879 0.6666 -0.0980 0.080 Uiso 1 1 calc R . . . .
C5 C 0.6664(4) 0.62056(17) -0.39354(16) 0.0224(11) Uani 1 1 d . . . . .
C6 C 0.6038(4) 0.66416(17) -0.38721(17) 0.0250(12) Uani 1 1 d . . . . .
C7 C 0.5902(4) 0.68805(18) -0.42641(18) 0.0339(13) Uani 1 1 d . . . . .
H7 H 0.5482 0.7176 -0.4238 0.041 Uiso 1 1 calc R . . . .
C8 C 0.6368(4) 0.66956(19) -0.46963(19) 0.0393(14) Uani 1 1 d . . . . .
H8 H 0.6251 0.6862 -0.4963 0.047 Uiso 1 1 calc R . . . .
C9 C 0.7000(4) 0.62717(19) -0.47420(18) 0.0369(14) Uani 1 1 d . . . . .
H9 H 0.7323 0.6154 -0.5039 0.044 Uiso 1 1 calc R . . . .
C10 C 0.7169(4) 0.60180(17) -0.43628(17) 0.0271(12) Uani 1 1 d . . . . .
C11 C 0.7918(4) 0.55821(17) -0.43911(16) 0.0250(12) Uani 1 1 d . . . . .
C12 C 0.8994(4) 0.56964(19) -0.43319(17) 0.0319(13) Uani 1 1 d . . . . .
C13 C 0.9702(4) 0.5295(2) -0.43788(17) 0.0359(14) Uani 1 1 d . . . . .
H13 H 1.0433 0.5363 -0.4345 0.043 Uiso 1 1 calc R . . . .
C14 C 0.9347(4) 0.4799(2) -0.44731(17) 0.0372(14) Uani 1 1 d . . . . .
H14 H 0.9837 0.4529 -0.4514 0.045 Uiso 1 1 calc R . . . .
C15 C 0.8296(4) 0.46925(19) -0.45087(17) 0.0341(13) Uani 1 1 d . . . . .
H15 H 0.8067 0.4348 -0.4561 0.041 Uiso 1 1 calc R . . . .
C16 C 0.7551(4) 0.50742(18) -0.44709(16) 0.0279(12) Uani 1 1 d . . . . .
C17 C 0.6408(4) 0.49318(18) -0.45193(18) 0.0361(14) Uani 1 1 d . . . . .
H17 H 0.6000 0.5254 -0.4488 0.043 Uiso 1 1 calc R . . . .
C18 C 0.6155(4) 0.4625(2) -0.50109(19) 0.0498(16) Uani 1 1 d . . . . .
H18A H 0.5406 0.4539 -0.5030 0.075 Uiso 1 1 calc R . . . .
H18B H 0.6333 0.4829 -0.5258 0.075 Uiso 1 1 calc R . . . .
H18C H 0.6567 0.4313 -0.5058 0.075 Uiso 1 1 calc R . . . .
C19 C 0.6038(4) 0.46403(19) -0.41247(18) 0.0419(15) Uani 1 1 d . . . . .
H19A H 0.5291 0.4555 -0.4169 0.063 Uiso 1 1 calc R . . . .
H19B H 0.6443 0.4328 -0.4139 0.063 Uiso 1 1 calc R . . . .
H19C H 0.6144 0.4852 -0.3814 0.063 Uiso 1 1 calc R . . . .
C20 C 0.9406(4) 0.6236(2) -0.4210(2) 0.0433(15) Uani 1 1 d . . . . .
H20 H 0.8786 0.6465 -0.4178 0.052 Uiso 1 1 calc R . . . .
C21 C 0.9969(5) 0.6311(2) -0.3732(2) 0.064(2) Uani 1 1 d . . . . .
H21A H 1.0230 0.6661 -0.3658 0.096 Uiso 1 1 calc R . . . .
H21B H 0.9479 0.6244 -0.3484 0.096 Uiso 1 1 calc R . . . .
H21C H 1.0560 0.6076 -0.3746 0.096 Uiso 1 1 calc R . . . .
C22 C 1.0108(4) 0.6391(2) -0.4597(2) 0.0530(17) Uani 1 1 d . . . . .
H22A H 1.0352 0.6742 -0.4500 0.080 Uiso 1 1 calc R . . . .
H22B H 1.0714 0.6165 -0.4645 0.080 Uiso 1 1 calc R . . . .
H22C H 0.9709 0.6366 -0.4894 0.080 Uiso 1 1 calc R . . . .
C23 C 0.5545(4) 0.68079(17) -0.34032(17) 0.0268(12) Uani 1 1 d . . . . .
C24 C 0.4495(4) 0.66731(18) -0.33334(18) 0.0288(12) Uani 1 1 d . . . . .
C25 C 0.4082(4) 0.67868(18) -0.28785(19) 0.0356(14) Uani 1 1 d . . . . .
H25 H 0.3379 0.6690 -0.2823 0.043 Uiso 1 1 calc R . . . .
C26 C 0.4671(4) 0.70370(18) -0.25048(19) 0.0352(14) Uani 1 1 d . . . . .
H26 H 0.4371 0.7114 -0.2197 0.042 Uiso 1 1 calc R . . . .
C27 C 0.5692(4) 0.71743(18) -0.25778(19) 0.0354(14) Uani 1 1 d . . . . .
H27 H 0.6093 0.7348 -0.2320 0.042 Uiso 1 1 calc R . . . .
C28 C 0.6144(4) 0.70625(18) -0.30230(18) 0.0284(12) Uani 1 1 d . . . . .
C29 C 0.7277(4) 0.72193(19) -0.30949(19) 0.0372(14) Uani 1 1 d . . . . .
H29 H 0.7476 0.7082 -0.3429 0.045 Uiso 1 1 calc R . . . .
C30 C 0.7399(4) 0.7791(2) -0.3026(2) 0.0551(17) Uani 1 1 d . . . . .
H30A H 0.8134 0.7880 -0.3075 0.083 Uiso 1 1 calc R . . . .
H30B H 0.6956 0.7928 -0.3256 0.083 Uiso 1 1 calc R . . . .
H30C H 0.7187 0.7936 -0.2703 0.083 Uiso 1 1 calc R . . . .
C31 C 0.8031(4) 0.6993(2) -0.2760(2) 0.0577(18) Uani 1 1 d . . . . .
H31A H 0.7944 0.6623 -0.2808 0.087 Uiso 1 1 calc R . . . .
H31B H 0.8756 0.7079 -0.2831 0.087 Uiso 1 1 calc R . . . .
H31C H 0.7870 0.7133 -0.2430 0.087 Uiso 1 1 calc R . . . .
C32 C 0.3812(4) 0.6415(2) -0.3730(2) 0.0443(15) Uani 1 1 d . . . . .
H32 H 0.4249 0.6349 -0.4024 0.053 Uiso 1 1 calc R . . . .
C33 C 0.3369(6) 0.5917(2) -0.3639(2) 0.103(3) Uani 1 1 d . . . . .
H33A H 0.2932 0.5767 -0.3909 0.154 Uiso 1 1 calc R . . . .
H33B H 0.3944 0.5686 -0.3597 0.154 Uiso 1 1 calc R . . . .
H33C H 0.2941 0.5972 -0.3350 0.154 Uiso 1 1 calc R . . . .
C34 C 0.2910(5) 0.6780(3) -0.3821(2) 0.078(2) Uani 1 1 d . . . . .
H34A H 0.2460 0.6614 -0.4080 0.117 Uiso 1 1 calc R . . . .
H34B H 0.2492 0.6865 -0.3532 0.117 Uiso 1 1 calc R . . . .
H34C H 0.3212 0.7092 -0.3908 0.117 Uiso 1 1 calc R . . . .
C35 C 0.5265(4) 0.43592(17) -0.17212(16) 0.0213(11) Uani 1 1 d . . . . .
C36 C 0.4503(4) 0.46102(17) -0.14238(16) 0.0225(11) Uani 1 1 d . . . . .
C37 C 0.3889(4) 0.43214(17) -0.11625(16) 0.0252(12) Uani 1 1 d . . . . .
H37 H 0.3359 0.4480 -0.0959 0.030 Uiso 1 1 calc R . . . .
C38 C 0.4049(3) 0.38064(17) -0.11981(16) 0.0234(11) Uani 1 1 d . . . . .
H38 H 0.3622 0.3613 -0.1019 0.028 Uiso 1 1 calc R . . . .
C39 C 0.4817(4) 0.35682(17) -0.14893(16) 0.0226(11) Uani 1 1 d . . . . .
H39 H 0.4911 0.3213 -0.1506 0.027 Uiso 1 1 calc R . . . .
C40 C 0.5456(4) 0.38363(16) -0.17587(16) 0.0198(11) Uani 1 1 d . . . . .
C41 C 0.6281(4) 0.35831(16) -0.20804(17) 0.0250(12) Uani 1 1 d . . . . .
C42 C 0.6050(4) 0.34232(18) -0.25638(18) 0.0341(13) Uani 1 1 d . . . . .
C43 C 0.6801(5) 0.31518(19) -0.2850(2) 0.0454(16) Uani 1 1 d . . . . .
H43 H 0.6654 0.3041 -0.3177 0.054 Uiso 1 1 calc R . . . .
C44 C 0.7757(5) 0.30429(19) -0.2663(2) 0.0439(16) Uani 1 1 d . . . . .
H44 H 0.8258 0.2851 -0.2860 0.053 Uiso 1 1 calc R . . . .
C45 C 0.7984(4) 0.32106(18) -0.21940(19) 0.0374(14) Uani 1 1 d . . . . .
H45 H 0.8652 0.3138 -0.2073 0.045 Uiso 1 1 calc R . . . .
C46 C 0.7264(4) 0.34845(17) -0.18895(18) 0.0285(12) Uani 1 1 d . . . . .
C47 C 0.7572(4) 0.36897(18) -0.13847(17) 0.0309(13) Uani 1 1 d . . . . .
H47 H 0.6913 0.3797 -0.1209 0.037 Uiso 1 1 calc R . . . .
C48 C 0.8261(4) 0.4159(2) -0.1370(2) 0.0512(16) Uani 1 1 d . . . . .
H48A H 0.8456 0.4289 -0.1040 0.077 Uiso 1 1 calc R . . . .
H48B H 0.8896 0.4071 -0.1557 0.077 Uiso 1 1 calc R . . . .
H48C H 0.7875 0.4420 -0.1504 0.077 Uiso 1 1 calc R . . . .
C49 C 0.8107(4) 0.3307(2) -0.11229(19) 0.0446(15) Uani 1 1 d . . . . .
H49A H 0.8282 0.3469 -0.0799 0.067 Uiso 1 1 calc R . . . .
H49B H 0.7633 0.3018 -0.1111 0.067 Uiso 1 1 calc R . . . .
H49C H 0.8751 0.3188 -0.1290 0.067 Uiso 1 1 calc R . . . .
C50 C 0.5007(5) 0.35412(19) -0.27805(18) 0.0401(15) Uani 1 1 d . . . . .
H50 H 0.4645 0.3795 -0.2540 0.048 Uiso 1 1 calc R . . . .
C51 C 0.5134(5) 0.3781(2) -0.3228(2) 0.065(2) Uani 1 1 d . . . . .
H51A H 0.4440 0.3848 -0.3352 0.098 Uiso 1 1 calc R . . . .
H51B H 0.5530 0.4100 -0.3152 0.098 Uiso 1 1 calc R . . . .
H51C H 0.5514 0.3548 -0.3468 0.098 Uiso 1 1 calc R . . . .
C52 C 0.4296(5) 0.3072(2) -0.2876(2) 0.0577(18) Uani 1 1 d . . . . .
H52A H 0.3633 0.3161 -0.3016 0.087 Uiso 1 1 calc R . . . .
H52B H 0.4644 0.2807 -0.3098 0.087 Uiso 1 1 calc R . . . .
H52C H 0.4156 0.2946 -0.2577 0.087 Uiso 1 1 calc R . . . .
C53 C 0.4334(4) 0.51719(18) -0.13843(19) 0.0294(13) Uani 1 1 d . . . . .
C54 C 0.4835(4) 0.55002(19) -0.1011(2) 0.0372(14) Uani 1 1 d . . . . .
C55 C 0.4607(5) 0.6010(2) -0.0962(2) 0.0570(19) Uani 1 1 d . . . . .
H55 H 0.4918 0.6238 -0.0709 0.068 Uiso 1 1 calc R . . . .
C56 C 0.3939(5) 0.6196(2) -0.1272(3) 0.072(3) Uani 1 1 d . . . . .
H56 H 0.3805 0.6549 -0.1233 0.086 Uiso 1 1 calc R . . . .
C57 C 0.3469(5) 0.5879(2) -0.1631(3) 0.065(2) Uani 1 1 d . . . . .
H57 H 0.3001 0.6014 -0.1838 0.078 Uiso 1 1 calc R . . . .
C58 C 0.3664(4) 0.5355(2) -0.1702(2) 0.0459(16) Uani 1 1 d . . . . .
C59 C 0.3129(5) 0.5008(2) -0.2103(2) 0.0617(19) Uani 1 1 d . . . . .
H59 H 0.3452 0.4665 -0.2122 0.074 Uiso 1 1 calc R . . . .
C60 C 0.3284(6) 0.5183(3) -0.2581(3) 0.122(3) Uani 1 1 d . . . . .
H60A H 0.2924 0.4946 -0.2829 0.183 Uiso 1 1 calc R . . . .
H60B H 0.2992 0.5523 -0.2570 0.183 Uiso 1 1 calc R . . . .
H60C H 0.4035 0.5191 -0.2653 0.183 Uiso 1 1 calc R . . . .
C61 C 0.1957(5) 0.4949(3) -0.2010(3) 0.097(3) Uani 1 1 d . . . . .
H61A H 0.1636 0.4722 -0.2277 0.146 Uiso 1 1 calc R . . . .
H61B H 0.1859 0.4806 -0.1717 0.146 Uiso 1 1 calc R . . . .
H61C H 0.1622 0.5282 -0.1978 0.146 Uiso 1 1 calc R . . . .
C62 C 0.5602(4) 0.5308(2) -0.06839(19) 0.0427(15) Uani 1 1 d . . . . .
H62 H 0.5468 0.4936 -0.0700 0.051 Uiso 1 1 calc R . . . .
C63 C 0.6718(4) 0.5374(2) -0.08480(19) 0.0499(16) Uani 1 1 d . . . . .
H63A H 0.7207 0.5247 -0.0630 0.075 Uiso 1 1 calc R . . . .
H63B H 0.6806 0.5184 -0.1169 0.075 Uiso 1 1 calc R . . . .
H63C H 0.6862 0.5735 -0.0852 0.075 Uiso 1 1 calc R . . . .
C64 C 0.5499(5) 0.5554(2) -0.0161(2) 0.071(2) Uani 1 1 d . . . . .
H64A H 0.6023 0.5411 0.0031 0.106 Uiso 1 1 calc R . . . .
H64B H 0.5613 0.5922 -0.0134 0.106 Uiso 1 1 calc R . . . .
H64C H 0.4794 0.5488 -0.0047 0.106 Uiso 1 1 calc R . . . .
Tl2 Tl 1.36773(11) -0.06896(4) -0.22696(3) 0.03896(18) Uani 0.831(5) 1 d . . P
A 1
Tl2A Tl 1.3400(4) -0.07930(15) -0.23176(14) 0.03896(18) Uani 0.169(5) 1 d . . P
A 2
Pd2 Pd 1.33203(3) 0.02153(2) -0.25799(2) 0.03435(11) Uani 1 1 d . . . . .
O2SB O 1.204(2) -0.0480(11) -0.1601(11) 0.0615(16) Uani 0.169(5) 1 d . U P A 2
N3 N 1.4533(3) 0.06671(14) -0.16582(14) 0.0282(10) Uani 1 1 d . . . . .
N4 N 1.2496(3) -0.03566(15) -0.35473(15) 0.0307(11) Uani 1 1 d . . . . .
C3 C 1.4040(4) 0.05163(18) -0.19901(18) 0.0318(13) Uani 1 1 d . . . . .
C4 C 1.2761(4) -0.01291(19) -0.31856(19) 0.0345(13) Uani 1 1 d . . . . .
C65 C 1.2250(4) -0.06763(19) -0.39764(17) 0.0300(13) Uani 1 1 d . . . . .
C66 C 1.1773(4) -0.04682(19) -0.43404(18) 0.0365(14) Uani 1 1 d . . . . .
C67 C 1.1551(5) -0.0800(2) -0.47579(18) 0.0460(16) Uani 1 1 d . . . . .
H67 H 1.1229 -0.0674 -0.5016 0.055 Uiso 1 1 calc R . . . .
C68 C 1.1790(5) -0.1307(2) -0.4803(2) 0.0471(16) Uani 1 1 d . . . . .
H68 H 1.1629 -0.1527 -0.5090 0.057 Uiso 1 1 calc R . . . .
C69 C 1.2264(4) -0.1499(2) -0.44315(19) 0.0420(15) Uani 1 1 d . . . . .
H69 H 1.2430 -0.1850 -0.4468 0.050 Uiso 1 1 calc R . . . .
C70 C 1.2499(4) -0.11882(19) -0.40100(18) 0.0313(13) Uani 1 1 d . . . . .
C71 C 1.3001(4) -0.13961(18) -0.36115(18) 0.0330(13) Uani 1 1 d . . . . .
C72 C 1.2370(4) -0.16366(18) -0.3309(2) 0.0360(14) Uani 1 1 d . . . . .
C73 C 1.2862(5) -0.1857(2) -0.2955(2) 0.0499(16) Uani 1 1 d . . . . .
H73 H 1.2453 -0.2023 -0.2747 0.060 Uiso 1 1 calc R . . . .
C74 C 1.3938(5) -0.1834(2) -0.2905(2) 0.0569(19) Uani 1 1 d . . . . .
H74 H 1.4264 -0.1999 -0.2672 0.068 Uiso 1 1 calc R . . . .
C75 C 1.4537(5) -0.1581(2) -0.3182(2) 0.0557(18) Uani 1 1 d . . . . .
H75 H 1.5273 -0.1553 -0.3127 0.067 Uiso 1 1 calc R . . . .
C76 C 1.4094(5) -0.1359(2) -0.3547(2) 0.0418(15) Uani 1 1 d . . . . .
C77 C 1.4784(4) -0.1100(2) -0.3864(2) 0.0510(17) Uani 1 1 d . . . . .
H77 H 1.4315 -0.0913 -0.4058 0.061 Uiso 1 1 calc R . . . .
C78 C 1.5388(5) -0.1493(3) -0.4210(2) 0.086(2) Uani 1 1 d . . . . .
H78A H 1.5833 -0.1318 -0.4414 0.129 Uiso 1 1 calc R . . . .
H78B H 1.5828 -0.1695 -0.4030 0.129 Uiso 1 1 calc R . . . .
H78C H 1.4890 -0.1716 -0.4407 0.129 Uiso 1 1 calc R . . . .
C79 C 1.5536(5) -0.0712(3) -0.3589(2) 0.080(2) Uani 1 1 d . . . . .
H79A H 1.5964 -0.0556 -0.3813 0.120 Uiso 1 1 calc R . . . .
H79B H 1.5134 -0.0450 -0.3389 0.120 Uiso 1 1 calc R . . . .
H79C H 1.5994 -0.0883 -0.3388 0.120 Uiso 1 1 calc R . . . .
C80 C 1.1186(4) -0.1658(2) -0.3358(2) 0.0440(15) Uani 1 1 d . . . . .
H80 H 1.1007 -0.1542 -0.3665 0.053 Uiso 1 1 calc R . . . .
C81 C 1.0677(5) -0.1290(3) -0.2962(3) 0.120(3) Uani 1 1 d . . . . .
H81A H 1.0982 -0.0951 -0.2954 0.179 Uiso 1 1 calc R . . . .
H81B H 0.9920 -0.1279 -0.3021 0.179 Uiso 1 1 calc R . . . .
H81C H 1.0800 -0.1404 -0.2657 0.179 Uiso 1 1 calc R . . . .
C82 C 1.0730(5) -0.2187(2) -0.3379(3) 0.095(3) Uani 1 1 d . . . . .
H82A H 0.9965 -0.2175 -0.3411 0.143 Uiso 1 1 calc R . . . .
H82B H 1.1020 -0.2410 -0.3654 0.143 Uiso 1 1 calc R . . . .
H82C H 1.0910 -0.2318 -0.3087 0.143 Uiso 1 1 calc R . . . .
C83 C 1.5233(4) 0.08418(17) -0.12931(17) 0.0270(12) Uani 1 1 d . . . . .
C84 C 1.5164(4) 0.13177(19) -0.10338(18) 0.0349(13) Uani 1 1 d . . . . .
C85 C 1.5889(4) 0.1465(2) -0.06719(18) 0.0387(14) Uani 1 1 d . . . . .
H85 H 1.5836 0.1793 -0.0487 0.046 Uiso 1 1 calc R . . . .
C86 C 1.6658(5) 0.1160(2) -0.0576(2) 0.0552(18) Uani 1 1 d . . . . .
H86 H 1.7159 0.1279 -0.0336 0.066 Uiso 1 1 calc R . . . .
C87 C 1.6733(5) 0.0668(2) -0.0824(2) 0.0544(17) Uani 1 1 d . . . . .
H87 H 1.7264 0.0447 -0.0745 0.065 Uiso 1 1 calc R . . . .
C88 C 1.6025(4) 0.0501(2) -0.1191(2) 0.0427(15) Uani 1 1 d . . . . .
C89 C 1.6080(4) -0.0028(2) -0.1475(2) 0.0457(16) Uani 1 1 d . . . . .
C90 C 1.5663(5) -0.0436(2) -0.1273(2) 0.0514(17) Uani 1 1 d . . . . .
C91 C 1.5746(5) -0.0921(2) -0.1538(2) 0.0610(19) Uani 1 1 d . . . . .
H91 H 1.5477 -0.1204 -0.1412 0.073 Uiso 1 1 calc R . . . .
C92 C 1.6215(5) -0.0995(2) -0.1981(2) 0.0574(18) Uani 1 1 d . . . . .
H92 H 1.6273 -0.1329 -0.2155 0.069 Uiso 1 1 calc R . . . .
C93 C 1.6601(4) -0.0580(2) -0.2173(2) 0.0512(17) Uani 1 1 d . . . . .
H93 H 1.6901 -0.0637 -0.2481 0.061 Uiso 1 1 calc R . . . .
C94 C 1.6564(5) -0.0090(2) -0.1930(2) 0.0467(16) Uani 1 1 d . . . . .
C95 C 1.7003(5) 0.0337(2) -0.2145(2) 0.067(2) Uani 1 1 d . . . . .
H95 H 1.6763 0.0661 -0.1950 0.081 Uiso 1 1 calc R . . . .
C96 C 1.6685(5) 0.0349(2) -0.2663(2) 0.072(2) Uani 1 1 d . . . . .
H96A H 1.7014 0.0643 -0.2772 0.108 Uiso 1 1 calc R . . . .
H96B H 1.6918 0.0037 -0.2863 0.108 Uiso 1 1 calc R . . . .
H96C H 1.5920 0.0374 -0.2684 0.108 Uiso 1 1 calc R . . . .
C97 C 1.8237(5) 0.0308(3) -0.2082(3) 0.104(3) Uani 1 1 d . . . . .
H97A H 1.8576 0.0583 -0.2219 0.156 Uiso 1 1 calc R . . . .
H97B H 1.8411 0.0343 -0.1743 0.156 Uiso 1 1 calc R . . . .
H97C H 1.8487 -0.0020 -0.2246 0.156 Uiso 1 1 calc R . . . .
C98 C 1.4353(4) 0.16839(18) -0.11634(19) 0.0343(13) Uani 1 1 d . . . . .
C99 C 1.4468(4) 0.18979(19) -0.15785(19) 0.0384(14) Uani 1 1 d . . . . .
C100 C 1.3747(5) 0.2267(2) -0.1663(2) 0.0478(16) Uani 1 1 d . . . . .
H100 H 1.3815 0.2417 -0.1943 0.057 Uiso 1 1 calc R . . . .
C101 C 1.2943(5) 0.2420(2) -0.1353(2) 0.0486(16) Uani 1 1 d . . . . .
H101 H 1.2485 0.2683 -0.1409 0.058 Uiso 1 1 calc R . . . .
C102 C 1.2811(4) 0.2183(2) -0.0955(2) 0.0472(16) Uani 1 1 d . . . . .
H102 H 1.2239 0.2281 -0.0749 0.057 Uiso 1 1 calc R . . . .
C103 C 1.3482(4) 0.18077(19) -0.08485(19) 0.0376(14) Uani 1 1 d . . . . .
C104 C 1.3281(4) 0.1539(2) -0.04403(18) 0.0414(15) Uani 1 1 d . . . . .
H104 H 1.3978 0.1486 -0.0295 0.050 Uiso 1 1 calc R . . . .
C105 C 1.2795(5) 0.1020(2) -0.0596(2) 0.0560(17) Uani 1 1 d . . . . .
H10A H 1.2674 0.0854 -0.0318 0.084 Uiso 1 1 calc R . . . .
H10B H 1.2126 0.1056 -0.0757 0.084 Uiso 1 1 calc R . . . .
H10C H 1.3271 0.0813 -0.0815 0.084 Uiso 1 1 calc R . . . .
C106 C 1.2611(4) 0.1843(2) -0.0050(2) 0.0571(18) Uani 1 1 d . . . . .
H10G H 1.2508 0.1645 0.0209 0.086 Uiso 1 1 calc R . . . .
H10H H 1.2969 0.2164 0.0074 0.086 Uiso 1 1 calc R . . . .
H10I H 1.1928 0.1915 -0.0182 0.086 Uiso 1 1 calc R . . . .
C107 C 1.5352(5) 0.17600(19) -0.1939(2) 0.0454(16) Uani 1 1 d . . . . .
H107 H 1.5694 0.1447 -0.1861 0.054 Uiso 1 1 calc R . . . .
C108 C 1.6194(5) 0.2174(2) -0.1903(2) 0.068(2) Uani 1 1 d . . . . .
H10D H 1.6454 0.2249 -0.1575 0.102 Uiso 1 1 calc R . . . .
H10E H 1.6776 0.2057 -0.2116 0.102 Uiso 1 1 calc R . . . .
H10F H 1.5894 0.2481 -0.1994 0.102 Uiso 1 1 calc R . . . .
C109 C 1.4940(5) 0.1637(2) -0.2437(2) 0.069(2) Uani 1 1 d . . . . .
H10J H 1.4400 0.1371 -0.2453 0.104 Uiso 1 1 calc R . . . .
H10K H 1.4634 0.1942 -0.2531 0.104 Uiso 1 1 calc R . . . .
H10L H 1.5516 0.1518 -0.2652 0.104 Uiso 1 1 calc R . . . .
C110 C 1.5134(6) -0.0348(2) -0.0782(2) 0.066(2) Uani 1 1 d . . . . .
H110 H 1.5088 0.0026 -0.0673 0.080 Uiso 1 1 calc R . . . .
C111 C 1.4052(6) -0.0563(3) -0.0815(3) 0.103(3) Uani 1 1 d . . . . .
H11A H 1.3727 -0.0505 -0.0500 0.155 Uiso 1 1 calc R . . . .
H11B H 1.3637 -0.0398 -0.1036 0.155 Uiso 1 1 calc R . . . .
H11C H 1.4080 -0.0929 -0.0931 0.155 Uiso 1 1 calc R . . . .
C112 C 1.5826(7) -0.0579(3) -0.0424(2) 0.111(3) Uani 1 1 d . . . . .
H11D H 1.6530 -0.0427 -0.0414 0.167 Uiso 1 1 calc R . . . .
H11E H 1.5510 -0.0510 -0.0107 0.167 Uiso 1 1 calc R . . . .
H11F H 1.5874 -0.0947 -0.0524 0.167 Uiso 1 1 calc R . . . .
C113 C 1.1490(6) 0.0082(2) -0.42909(19) 0.0456(16) Uani 1 1 d . . . . .
C114 C 1.0475(6) 0.0220(2) -0.4143(2) 0.0532(18) Uani 1 1 d . . . . .
C115 C 1.0157(7) 0.0720(2) -0.4149(2) 0.075(2) Uani 1 1 d . . . . .
H115 H 0.9462 0.0819 -0.4059 0.089 Uiso 1 1 calc R . . . .
C116 C 1.0841(10) 0.1067(3) -0.4285(3) 0.107(4) Uani 1 1 d . . . . .
H116 H 1.0619 0.1405 -0.4291 0.128 Uiso 1 1 calc R . . . .
C117 C 1.1844(9) 0.0930(3) -0.4411(3) 0.099(4) Uani 1 1 d . . . . .
H117 H 1.2303 0.1179 -0.4504 0.119 Uiso 1 1 calc R . . . .
C118 C 1.2228(7) 0.0437(2) -0.4411(2) 0.070(2) Uani 1 1 d . . . . .
C119 C 1.3356(7) 0.0308(3) -0.4525(3) 0.087(3) Uani 1 1 d . . . . .
H119 H 1.3430 -0.0069 -0.4555 0.104 Uiso 1 1 calc R . . . .
C120 C 1.4084(6) 0.0556(3) -0.4122(3) 0.114(3) Uani 1 1 d . . . . .
H12J H 1.4814 0.0467 -0.4204 0.170 Uiso 1 1 calc R . . . .
H12K H 1.4008 0.0926 -0.4080 0.170 Uiso 1 1 calc R . . . .
H12L H 1.3897 0.0433 -0.3827 0.170 Uiso 1 1 calc R . . . .
C121 C 1.3699(7) 0.0466(4) -0.4993(3) 0.143(4) Uani 1 1 d . . . . .
H12G H 1.4435 0.0375 -0.5053 0.214 Uiso 1 1 calc R . . . .
H12H H 1.3261 0.0291 -0.5252 0.214 Uiso 1 1 calc R . . . .
H12I H 1.3621 0.0834 -0.4974 0.214 Uiso 1 1 calc R . . . .
C122 C 0.9710(5) -0.0145(2) -0.3977(2) 0.0589(19) Uani 1 1 d . . . . .
H122 H 1.0073 -0.0479 -0.3999 0.071 Uiso 1 1 calc R . . . .
C123 C 0.8734(6) -0.0233(3) -0.4287(3) 0.089(2) Uani 1 1 d . . . . .
H12A H 0.8265 -0.0473 -0.4163 0.133 Uiso 1 1 calc R . . . .
H12B H 0.8372 0.0090 -0.4286 0.133 Uiso 1 1 calc R . . . .
H12C H 0.8937 -0.0373 -0.4613 0.133 Uiso 1 1 calc R . . . .
C124 C 0.9429(6) 0.0017(3) -0.3459(2) 0.090(3) Uani 1 1 d . . . . .
H12D H 0.8930 -0.0227 -0.3361 0.135 Uiso 1 1 calc R . . . .
H12E H 1.0065 0.0030 -0.3263 0.135 Uiso 1 1 calc R . . . .
H12F H 0.9110 0.0354 -0.3418 0.135 Uiso 1 1 calc R . . . .
C5SB C 1.145(4) -0.0087(18) -0.1536(18) 0.077(2) Uani 0.169(5) 1 d . U P A 2
H5SC H 1.1874 0.0178 -0.1338 0.093 Uiso 0.169(5) 1 calc R . P A 2
H5SD H 1.0876 -0.0175 -0.1328 0.093 Uiso 0.169(5) 1 calc R . P A 2
C6SB C 1.087(4) 0.0204(18) -0.1921(18) 0.091(3) Uani 0.169(5) 1 d . U P A 2
H6SD H 1.0233 0.0019 -0.2037 0.136 Uiso 0.169(5) 1 calc GR . P A 2
H6SE H 1.1347 0.0222 -0.2188 0.136 Uiso 0.169(5) 1 calc GR . P A 2
H6SF H 1.0693 0.0549 -0.1771 0.136 Uiso 0.169(5) 1 calc GR . P A 2
C7SB C 1.140(6) -0.101(2) -0.150(3) 0.067(2) Uani 0.169(5) 1 d . U P A 2
H7SA H 1.1183 -0.0974 -0.1159 0.081 Uiso 0.169(5) 1 calc R . P A 2
H7SB H 1.0765 -0.1072 -0.1698 0.081 Uiso 0.169(5) 1 calc R . P A 2
C8SB C 1.215(4) -0.145(2) -0.161(3) 0.053(2) Uani 0.169(5) 1 d . U P A 2
H8SA H 1.1845 -0.1704 -0.1857 0.080 Uiso 0.169(5) 1 calc GR . P A 2
H8SB H 1.2290 -0.1595 -0.1324 0.080 Uiso 0.169(5) 1 calc GR . P A 2
H8SC H 1.2814 -0.1321 -0.1727 0.080 Uiso 0.169(5) 1 calc GR . P A 2
F7 F 0.5727(2) 0.19834(12) 0.13666(11) 0.0483(9) Uani 1 1 d . . . . .
F8 F 0.4401(3) 0.19310(13) 0.08948(11) 0.0656(11) Uani 1 1 d . . . . .
F9 F 0.4734(3) 0.26198(13) 0.13580(11) 0.0600(10) Uani 1 1 d . . . . .
F13 F 0.5590(2) 0.27466(12) -0.07994(10) 0.0489(8) Uani 1 1 d . . . . .
F14 F 0.5869(2) 0.34906(11) -0.04141(10) 0.0437(8) Uani 1 1 d . . . . .
F15 F 0.4419(2) 0.30933(12) -0.03254(11) 0.0504(9) Uani 1 1 d . . . . .
F19 F 1.1802(3) 0.33211(14) -0.06628(12) 0.0795(13) Uani 1 1 d . . . . .
F20 F 1.2075(3) 0.40785(13) -0.03175(15) 0.0866(14) Uani 1 1 d . . . . .
F21 F 1.2496(3) 0.34667(15) -0.00056(14) 0.0823(12) Uani 1 1 d . . . . .
F0AB F 1.2405(10) 0.2031(5) 0.1467(6) 0.063(3) Uani 0.412(16) 1 d . U P E 2
F1AB F 1.1420(14) 0.1645(6) 0.1904(4) 0.048(3) Uani 0.412(16) 1 d . U P E 2
F2AB F 1.1442(12) 0.1408(5) 0.1150(4) 0.054(3) Uani 0.412(16) 1 d . U P E 2
F4A F 0.7710(10) 0.2988(8) 0.2152(5) 0.056(3) Uani 0.307(14) 1 d . U P F 2
F5A F 0.8849(14) 0.3560(6) 0.2180(7) 0.049(3) Uani 0.307(14) 1 d . U P F 2
F6A F 0.9009(14) 0.2929(7) 0.2593(6) 0.051(4) Uani 0.307(14) 1 d . U P F 2
F10A F 0.9049(13) 0.4942(5) 0.0430(6) 0.074(4) Uani 0.348(8) 1 d . U P G 2
F11A F 0.7649(10) 0.4492(4) 0.0155(5) 0.076(3) Uani 0.348(8) 1 d . U P G 2
F12A F 0.8162(10) 0.4545(5) 0.0890(5) 0.059(3) Uani 0.348(8) 1 d . U P G 2
F16A F 1.0488(11) 0.0572(5) -0.0034(7) 0.080(4) Uani 0.385(15) 1 d . U P D 2
F17A F 0.8905(14) 0.0578(7) 0.0210(6) 0.071(3) Uani 0.385(15) 1 d . U P D 2
F18A F 0.9211(13) 0.0298(6) -0.0517(6) 0.066(3) Uani 0.385(15) 1 d . U P D 2
F22A F 0.9397(13) 0.2247(4) -0.1479(4) 0.066(3) Uani 0.430(14) 1 d . U P C 2
F23A F 1.0429(12) 0.1573(5) -0.1545(5) 0.075(3) Uani 0.430(14) 1 d . U P C 2
F24A F 0.8733(11) 0.1519(6) -0.1633(4) 0.089(3) Uani 0.430(14) 1 d . U P C 2
C157 C 0.7568(4) 0.25883(16) 0.03885(16) 0.0217(11) Uani 1 1 d . . . . .
C158 C 0.6931(4) 0.23942(16) 0.07195(16) 0.0238(12) Uani 1 1 d . . . . .
H158 H 0.7255 0.2248 0.0965 0.029 Uiso 1 1 calc R . . . .
C159 C 0.5841(4) 0.24090(16) 0.07003(16) 0.0220(11) Uani 1 1 d . . . . .
C160 C 0.5340(4) 0.26155(16) 0.03497(16) 0.0240(12) Uani 1 1 d . . . . .
H160 H 0.4596 0.2630 0.0339 0.029 Uiso 1 1 calc R . . . .
C161 C 0.5947(4) 0.28024(17) 0.00127(17) 0.0243(12) Uani 1 1 d . . . . .
C162 C 0.7030(4) 0.27840(17) 0.00351(16) 0.0244(12) Uani 1 1 d . . . . .
H162 H 0.7426 0.2912 -0.0203 0.029 Uiso 1 1 calc R . . . .
C163 C 0.5466(4) 0.3036(2) -0.0378(2) 0.0355(14) Uani 1 1 d . . . . .
C164 C 0.5185(4) 0.2233(2) 0.10738(19) 0.0354(14) Uani 1 1 d . . . . .
C165 C 0.9350(3) 0.25221(16) 0.09005(17) 0.0217(11) Uani 1 1 d . . . . .
C166 C 0.8935(3) 0.27978(17) 0.13175(17) 0.0229(11) Uani 1 1 d . . . . .
H166 H 0.8370 0.3021 0.1290 0.027 Uiso 1 1 calc R . . . .
C167 C 0.9306(3) 0.27606(17) 0.17653(17) 0.0227(11) Uani 1 1 d . . . . .
C168 C 1.0131(4) 0.24364(17) 0.18224(18) 0.0271(12) Uani 1 1 d . . . . .
H168 H 1.0367 0.2394 0.2130 0.033 Uiso 1 1 calc R . . . .
C169 C 1.0595(4) 0.21785(18) 0.14192(17) 0.0268(12) Uani 1 1 d . . . . .
C170 C 1.0222(4) 0.22223(17) 0.09742(17) 0.0258(12) Uani 1 1 d . . . . .
H170 H 1.0567 0.2042 0.0705 0.031 Uiso 1 1 calc R . . . .
C171 C 1.1498(5) 0.1829(2) 0.1475(2) 0.0421(12) Uani 1 1 d . U . . .
C172 C 0.8771(4) 0.3033(2) 0.21883(19) 0.0389(12) Uani 1 1 d . U . . .
C173 C 0.9143(3) 0.21001(17) -0.00277(17) 0.0228(11) Uani 1 1 d . . . . .
C174 C 0.9186(4) 0.16064(18) 0.00689(18) 0.0321(13) Uani 1 1 d . . . . .
H174 H 0.9069 0.1551 0.0386 0.038 Uiso 1 1 calc R . . . .
C175 C 0.9391(4) 0.11903(18) -0.0274(2) 0.0350(14) Uani 1 1 d . . . . .
C176 C 0.9503(4) 0.12453(18) -0.07414(19) 0.0339(13) Uani 1 1 d . . . . .
H176 H 0.9626 0.0960 -0.0979 0.041 Uiso 1 1 calc R . . . .
C177 C 0.9432(4) 0.17280(19) -0.08593(17) 0.0293(12) Uani 1 1 d . . . . .
C178 C 0.9267(3) 0.21445(18) -0.05086(16) 0.0243(12) Uani 1 1 d . . . . .
H178 H 0.9238 0.2472 -0.0598 0.029 Uiso 1 1 calc R . . . .
C179 C 0.9474(6) 0.0681(2) -0.0125(3) 0.0639(15) Uani 1 1 d . U . . .
C180 C 0.9539(6) 0.1796(2) -0.1361(2) 0.0572(15) Uani 1 1 d . U . . .
C181 C 0.9305(4) 0.31253(16) 0.02653(16) 0.0209(11) Uani 1 1 d . . . . .
C182 C 0.8780(4) 0.35818(17) 0.03918(16) 0.0257(12) Uani 1 1 d . . . . .
H182 H 0.8124 0.3578 0.0549 0.031 Uiso 1 1 calc R . . . .
C183 C 0.9173(4) 0.40426(18) 0.02978(18) 0.0317(13) Uani 1 1 d . . . . .
C184 C 1.0130(4) 0.40699(18) 0.00787(18) 0.0338(13) Uani 1 1 d . . . . .
H184 H 1.0394 0.4384 0.0008 0.041 Uiso 1 1 calc R . . . .
C185 C 1.0696(4) 0.36266(18) -0.00362(17) 0.0267(12) Uani 1 1 d . . . . .
C186 C 1.0287(4) 0.31694(18) 0.00533(16) 0.0248(12) Uani 1 1 d . . . . .
H186 H 1.0691 0.2871 -0.0033 0.030 Uiso 1 1 calc R . . . .
C187 C 1.1728(4) 0.3640(2) -0.0277(2) 0.0406(15) Uani 1 1 d . . . . .
C188 C 0.8558(5) 0.4514(2) 0.0418(3) 0.0548(14) Uani 1 1 d . U . . .
B2 B 0.8859(4) 0.2577(2) 0.0380(2) 0.0242(14) Uani 1 1 d . . . . .
F28 F 1.4555(2) 0.19011(15) -0.46173(13) 0.0838(13) Uani 1 1 d . . . . .
F29 F 1.4525(2) 0.26474(12) -0.42130(13) 0.0659(11) Uani 1 1 d . . . . .
F30 F 1.4095(2) 0.20180(14) -0.38966(14) 0.0717(11) Uani 1 1 d . . . . .
F31 F 1.0552(4) 0.11740(13) -0.28161(16) 0.0956(15) Uani 1 1 d . . . . .
F32 F 1.2017(4) 0.12444(15) -0.31256(13) 0.1046(17) Uani 1 1 d . . . . .
F33 F 1.1876(3) 0.13880(12) -0.23793(12) 0.0713(11) Uani 1 1 d . . . . .
F34 F 1.2202(2) 0.34060(12) -0.19413(11) 0.0589(10) Uani 1 1 d . . . . .
F35 F 1.0822(2) 0.31530(12) -0.16244(10) 0.0494(9) Uani 1 1 d . . . . .
F36 F 1.0724(3) 0.37185(12) -0.20737(12) 0.0725(11) Uani 1 1 d . . . . .
F40 F 0.6338(3) 0.26401(12) -0.50508(12) 0.0648(10) Uani 1 1 d . . . . .
F41 F 0.7532(3) 0.3199(2) -0.49953(17) 0.129(2) Uani 1 1 d . . . . .
F42 F 0.6284(3) 0.32799(13) -0.45293(14) 0.0823(13) Uani 1 1 d . . . . .
F43 F 0.7962(3) 0.44327(16) -0.32756(15) 0.0991(16) Uani 1 1 d . . . . .
F44 F 0.9012(4) 0.50423(14) -0.30896(17) 0.1168(18) Uani 1 1 d . . . . .
F45 F 0.8890(3) 0.44785(16) -0.26615(14) 0.1006(16) Uani 1 1 d . . . . .
F46 F 1.3137(3) 0.41482(17) -0.40594(14) 0.0807(13) Uani 1 1 d . . . . .
F47 F 1.2106(3) 0.46144(13) -0.43689(13) 0.0751(12) Uani 1 1 d . . . . .
F25A F 1.1807(12) 0.2215(7) -0.5850(5) 0.072(4) Uani 0.310(9) 1 d . U P B 2
F26A F 1.1097(14) 0.1562(5) -0.5662(5) 0.072(4) Uani 0.310(9) 1 d . U P B 2
F27A F 1.0199(10) 0.2236(6) -0.5630(5) 0.058(3) Uani 0.310(9) 1 d . U P B 2
F37B F 0.7552(8) 0.1494(4) -0.3322(3) 0.051(2) Uani 0.5 1 d . U P I 2
F38B F 0.7366(9) 0.1129(3) -0.4058(4) 0.058(2) Uani 0.5 1 d . U P I 2
F39B F 0.6111(7) 0.1595(4) -0.3697(4) 0.046(2) Uani 0.5 1 d . U P I 2
F48A F 1.2935(18) 0.4734(8) -0.3611(5) 0.065(6) Uani 0.50(4) 1 d . . P H 2
C125 C 1.0397(4) 0.34180(19) -0.37456(17) 0.0320(13) Uani 1 1 d . . . . .
C126 C 1.1262(4) 0.36768(19) -0.38902(17) 0.0336(13) Uani 1 1 d . . . . .
H126 H 1.1790 0.3488 -0.4073 0.040 Uiso 1 1 calc R . . . .
C127 C 1.1384(5) 0.4195(2) -0.37798(18) 0.0412(15) Uani 1 1 d . . . . .
C128 C 1.0626(5) 0.4489(2) -0.35210(19) 0.0458(16) Uani 1 1 d . . . . .
H128 H 1.0717 0.4846 -0.3438 0.055 Uiso 1 1 calc R . . . .
C129 C 0.9743(5) 0.4251(2) -0.33880(19) 0.0435(15) Uani 1 1 d . . . . .
C130 C 0.9620(4) 0.37279(19) -0.34990(18) 0.0376(14) Uani 1 1 d . . . . .
H130 H 0.8994 0.3574 -0.3406 0.045 Uiso 1 1 calc R . . . .
C131 C 1.2317(7) 0.4455(3) -0.3960(2) 0.065(2) Uani 1 1 d . . . . .
C132 C 0.8903(6) 0.4544(3) -0.3102(3) 0.064(2) Uani 1 1 d . . . . .
C133 C 1.1120(4) 0.25404(17) -0.42082(17) 0.0266(12) Uani 1 1 d . . . . .
C134 C 1.2182(4) 0.24668(17) -0.41008(18) 0.0297(13) Uani 1 1 d . . . . .
H134 H 1.2418 0.2555 -0.3782 0.036 Uiso 1 1 calc R . . . .
C135 C 1.2893(4) 0.22688(18) -0.44474(18) 0.0274(12) Uani 1 1 d . . . . .
C136 C 1.2592(4) 0.21342(18) -0.49120(19) 0.0333(13) Uani 1 1 d . . . . .
H136 H 1.3084 0.1998 -0.5147 0.040 Uiso 1 1 calc R . . . .
C137 C 1.1552(4) 0.22012(18) -0.50336(18) 0.0305(13) Uani 1 1 d . . . . .
C138 C 1.0841(4) 0.24011(17) -0.46855(18) 0.0313(13) Uani 1 1 d . . . . .
H138 H 1.0134 0.2445 -0.4777 0.038 Uiso 1 1 calc R . . . .
C139 C 1.1221(5) 0.2066(3) -0.5529(2) 0.0519(14) Uani 1 1 d . U . . .
C140 C 1.4008(4) 0.2211(2) -0.4301(2) 0.0418(15) Uani 1 1 d . . . . .
C141 C 1.0664(4) 0.26398(19) -0.32848(18) 0.0299(13) Uani 1 1 d . . . . .
C142 C 1.0775(4) 0.3001(2) -0.28693(18) 0.0335(13) Uani 1 1 d . . . . .
H142 H 1.0638 0.3347 -0.2886 0.040 Uiso 1 1 calc R . . . .
C143 C 1.1073(4) 0.28718(19) -0.24441(19) 0.0325(13) Uani 1 1 d . . . . .
C144 C 1.1289(4) 0.2376(2) -0.24032(18) 0.0355(14) Uani 1 1 d . . . . .
H144 H 1.1498 0.2289 -0.2106 0.043 Uiso 1 1 calc R . . . .
C145 C 1.1199(4) 0.20045(19) -0.28008(19) 0.0337(13) Uani 1 1 d . . . . .
C146 C 1.0897(4) 0.2142(2) -0.32323(18) 0.0322(13) Uani 1 1 d . . . . .
H146 H 1.0848 0.1885 -0.3503 0.039 Uiso 1 1 calc R . . . .
C147 C 1.1422(6) 0.1467(3) -0.2780(2) 0.0557(18) Uani 1 1 d . . . . .
C148 C 1.1215(5) 0.3273(2) -0.2018(2) 0.0462(16) Uani 1 1 d . . . . .
C149 C 0.9111(4) 0.26051(17) -0.39429(17) 0.0256(12) Uani 1 1 d . . . . .
C150 C 0.8533(4) 0.28391(18) -0.42612(17) 0.0301(13) Uani 1 1 d . . . . .
H150 H 0.8829 0.3124 -0.4376 0.036 Uiso 1 1 calc R . . . .
C151 C 0.7536(4) 0.26699(19) -0.44171(18) 0.0306(13) Uani 1 1 d . . . . .
C152 C 0.7078(4) 0.22579(19) -0.42546(18) 0.0349(14) Uani 1 1 d . . . . .
H152 H 0.6400 0.2139 -0.4361 0.042 Uiso 1 1 calc R . . . .
C153 C 0.7627(4) 0.20233(18) -0.39339(18) 0.0296(12) Uani 1 1 d . . . . .
C154 C 0.8626(4) 0.21915(18) -0.37785(17) 0.0296(13) Uani 1 1 d . . . . .
H154 H 0.8986 0.2023 -0.3557 0.036 Uiso 1 1 calc R . . . .
C155 C 0.7146(5) 0.1574(2) -0.3758(2) 0.0487(13) Uani 1 1 d . U . . .
C156 C 0.6949(5) 0.2942(2) -0.4749(2) 0.0460(16) Uani 1 1 d . . . . .
B1 B 1.0316(4) 0.2800(2) -0.3795(2) 0.0300(15) Uani 1 1 d . . . . .
C7S C 1.1255(11) -0.0897(4) -0.1518(6) 0.067(2) Uani 0.831(5) 1 d . U P A 1
H7SC H 1.0504 -0.0967 -0.1594 0.081 Uiso 0.831(5) 1 calc R . P A 1
H7SD H 1.1304 -0.0693 -0.1196 0.081 Uiso 0.831(5) 1 calc R . P A 1
F39A F 0.6209(14) 0.1443(7) -0.3938(7) 0.046(4) Uani 0.25 1 d . U P I 1
F39C F 0.6294(14) 0.1738(7) -0.3498(7) 0.057(4) Uani 0.25 1 d . U P I 3
F0AA F 1.2353(6) 0.2103(4) 0.1703(4) 0.051(2) Uani 0.588(16) 1 d . U P E 1
F37A F 0.7113(16) 0.1650(8) -0.3278(7) 0.065(4) Uani 0.25 1 d . U P I 1
F1AA F 1.1273(9) 0.1496(4) 0.1746(4) 0.059(3) Uani 0.588(16) 1 d . U P E 1
F37C F 0.7756(15) 0.1325(7) -0.3511(8) 0.053(4) Uani 0.25 1 d . U P I 3
F2AA F 1.1915(8) 0.1606(4) 0.1076(2) 0.058(2) Uani 0.588(16) 1 d . U P E 1
C5S C 1.1032(7) -0.0207(3) -0.1959(3) 0.077(2) Uani 0.831(5) 1 d D U P A 1
H5SA H 1.1249 -0.0097 -0.2260 0.093 Uiso 0.831(5) 1 calc R . P A 1
H5SB H 1.0286 -0.0315 -0.1986 0.093 Uiso 0.831(5) 1 calc R . P A 1
F4 F 0.7927(5) 0.2764(3) 0.2305(3) 0.063(2) Uani 0.693(14) 1 d . U P F 1
F5 F 0.8380(7) 0.3475(3) 0.2135(3) 0.054(2) Uani 0.693(14) 1 d . U P F 1
F6 F 0.9370(6) 0.3118(3) 0.2578(2) 0.054(2) Uani 0.693(14) 1 d . U P F 1
F10 F 0.9166(7) 0.4896(3) 0.0684(3) 0.076(2) Uani 0.652(8) 1 d . U P G 1
F38A F 0.7721(13) 0.1158(7) -0.3873(8) 0.051(4) Uani 0.25 1 d . U P I 1
F11 F 0.8367(6) 0.4739(2) 0.0039(2) 0.071(2) Uani 0.652(8) 1 d . U P G 1
F48B F 1.232(2) 0.4952(7) -0.3722(5) 0.072(7) Uani 0.50(4) 1 d . . P H 1
F12 F 0.7721(6) 0.4492(3) 0.0646(3) 0.080(2) Uani 0.652(8) 1 d . U P G 1
F38C F 0.6788(17) 0.1213(7) -0.4129(6) 0.061(4) Uani 0.25 1 d . U P I 3
F16 F 1.0125(9) 0.0678(3) 0.0252(4) 0.082(3) Uani 0.615(15) 1 d . U P D 1
O2S O 1.1705(4) -0.0630(2) -0.1852(2) 0.0615(16) Uani 0.831(5) 1 d . U P A 1
F17 F 0.8528(8) 0.0546(4) 0.0052(4) 0.071(2) Uani 0.615(15) 1 d . U P D 1
C6S C 1.1178(8) 0.0197(3) -0.1568(3) 0.091(3) Uani 0.831(5) 1 d D U P A 1
H6SA H 1.0843 0.0505 -0.1641 0.136 Uiso 0.831(5) 1 calc GR . P A 1
H6SB H 1.1931 0.0262 -0.1514 0.136 Uiso 0.831(5) 1 calc GR . P A 1
H6SC H 1.0861 0.0101 -0.1282 0.136 Uiso 0.831(5) 1 calc GR . P A 1
F18 F 0.9710(11) 0.0314(4) -0.0461(4) 0.082(3) Uani 0.615(15) 1 d . U P D 1
C8S C 1.1835(7) -0.1390(4) -0.1529(4) 0.053(2) Uani 0.831(5) 1 d . U P A 1
H8SD H 1.1873 -0.1566 -0.1858 0.080 Uiso 0.831(5) 1 calc GR . P A 1
H8SE H 1.1462 -0.1605 -0.1334 0.080 Uiso 0.831(5) 1 calc GR . P A 1
H8SF H 1.2546 -0.1319 -0.1404 0.080 Uiso 0.831(5) 1 calc GR . P A 1
F22 F 1.0041(10) 0.2245(3) -0.1404(3) 0.066(3) Uani 0.570(14) 1 d . U P C 1
F23 F 0.9968(9) 0.1437(3) -0.1652(3) 0.066(3) Uani 0.570(14) 1 d . U P C 1
F24 F 0.8589(7) 0.1834(5) -0.1560(3) 0.082(3) Uani 0.570(14) 1 d . U P C 1
F25 F 1.1807(6) 0.1709(3) -0.57841(19) 0.074(2) Uani 0.690(9) 1 d . U P B 1
F26 F 1.0247(5) 0.1911(4) -0.5583(2) 0.081(2) Uani 0.690(9) 1 d . U P B 1
F27 F 1.1329(6) 0.2465(3) -0.5773(2) 0.073(2) Uani 0.690(9) 1 d . U P B 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
Tl1 Pd1 2.7557(4) . ?
Tl1 O1S 2.738(3) . ?
Pd1 C1 1.963(5) . ?
Pd1 C2 1.952(5) . ?
O1S C1S 1.453(7) . ?
O1S C3S 1.413(6) . ?
N1 C1 1.153(5) . ?
N1 C5 1.393(6) . ?
N2 C2 1.149(5) . ?
N2 C35 1.402(5) . ?
C1S H1SA 0.9900 . ?
C1S H1SB 0.9900 . ?
C2S C1S 1.405(8) . ?
C2S H2SA 0.9800 . ?
C2S H2SB 0.9800 . ?
C2S H2SC 0.9800 . ?
C3S H3SA 0.9900 . ?
C3S H3SB 0.9900 . ?
C4S C3S 1.514(7) . ?
C4S H4SA 0.9800 . ?
C4S H4SB 0.9800 . ?
C4S H4SC 0.9800 . ?
C5 C6 1.404(6) . ?
C5 C10 1.402(6) . ?
C6 C7 1.382(6) . ?
C7 H7 0.9500 . ?
C7 C8 1.389(7) . ?
C8 H8 0.9500 . ?
C8 C9 1.384(7) . ?
C9 H9 0.9500 . ?
C10 C9 1.381(6) . ?
C11 C10 1.504(6) . ?
C11 C12 1.406(6) . ?
C11 C16 1.413(6) . ?
C12 C13 1.397(7) . ?
C12 C20 1.514(7) . ?
C13 H13 0.9500 . ?
C13 C14 1.380(7) . ?
C14 H14 0.9500 . ?
C15 C14 1.367(7) . ?
C15 H15 0.9500 . ?
C15 C16 1.390(6) . ?
C16 C17 1.503(7) . ?
C17 H17 1.0000 . ?
C17 C18 1.538(7) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C17 1.538(6) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20 1.0000 . ?
C20 C21 1.522(7) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C20 1.527(7) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C6 1.483(6) . ?
C23 C24 1.405(6) . ?
C23 C28 1.404(6) . ?
C24 C25 1.390(6) . ?
C24 C32 1.499(7) . ?
C25 H25 0.9500 . ?
C25 C26 1.380(7) . ?
C26 H26 0.9500 . ?
C27 C26 1.373(7) . ?
C27 H27 0.9500 . ?
C28 C27 1.385(6) . ?
C29 C28 1.523(7) . ?
C29 H29 1.0000 . ?
C29 C30 1.514(7) . ?
C29 C31 1.545(7) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32 1.0000 . ?
C32 C33 1.500(8) . ?
C32 C34 1.562(8) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.395(6) . ?
C35 C40 1.406(6) . ?
C36 C37 1.391(6) . ?
C36 C53 1.502(6) . ?
C37 H37 0.9500 . ?
C38 C37 1.378(6) . ?
C38 H38 0.9500 . ?
C38 C39 1.378(6) . ?
C39 H39 0.9500 . ?
C40 C39 1.390(6) . ?
C40 C41 1.492(6) . ?
C41 C46 1.408(6) . ?
C42 C41 1.406(6) . ?
C42 C43 1.391(7) . ?
C42 C50 1.520(7) . ?
C43 H43 0.9500 . ?
C44 C43 1.380(7) . ?
C44 H44 0.9500 . ?
C45 C44 1.371(7) . ?
C45 H45 0.9500 . ?
C45 C46 1.395(6) . ?
C47 C46 1.506(7) . ?
C47 H47 1.0000 . ?
C47 C48 1.517(7) . ?
C47 C49 1.522(6) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50 1.0000 . ?
C50 C51 1.523(7) . ?
C50 C52 1.528(7) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 C54 1.414(7) . ?
C53 C58 1.390(7) . ?
C54 C55 1.380(7) . ?
C54 C62 1.496(7) . ?
C55 H55 0.9500 . ?
C55 C56 1.375(9) . ?
C56 H56 0.9500 . ?
C57 C56 1.354(9) . ?
C57 H57 0.9500 . ?
C57 C58 1.405(7) . ?
C59 C58 1.510(8) . ?
C59 H59 1.0000 . ?
C59 C60 1.523(8) . ?
C59 C61 1.528(8) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62 1.0000 . ?
C62 C63 1.516(7) . ?
C62 C64 1.537(7) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
Tl2 Pd2 2.7405(8) . ?
Tl2A O2SB 2.72(3) . ?
Pd2 Tl2A 2.906(4) . ?
Pd2 C3 1.966(5) . ?
Pd2 C4 1.953(6) . ?
O2SB C5SB 1.29(5) . ?
N3 C3 1.150(6) . ?
N3 C83 1.390(6) . ?
N4 C4 1.158(6) . ?
N4 C65 1.409(6) . ?
C65 C66 1.392(7) . ?
C66 C67 1.393(7) . ?
C66 C113 1.501(7) . ?
C67 H67 0.9500 . ?
C68 C67 1.375(7) . ?
C68 H68 0.9500 . ?
C68 C69 1.386(7) . ?
C69 H69 0.9500 . ?
C70 C65 1.393(6) . ?
C70 C69 1.378(6) . ?
C70 C71 1.486(7) . ?
C71 C72 1.404(7) . ?
C71 C76 1.405(7) . ?
C73 C72 1.394(7) . ?
C73 H73 0.9500 . ?
C74 C73 1.377(8) . ?
C74 H74 0.9500 . ?
C75 C74 1.351(8) . ?
C75 H75 0.9500 . ?
C75 C76 1.396(7) . ?
C76 C77 1.504(7) . ?
C77 H77 1.0000 . ?
C78 C77 1.536(7) . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 C77 1.525(8) . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C80 C72 1.515(7) . ?
C80 H80 1.0000 . ?
C80 C81 1.524(8) . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C82 C80 1.513(7) . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 C88 1.425(7) . ?
C84 C83 1.368(6) . ?
C84 C85 1.390(7) . ?
C85 H85 0.9500 . ?
C86 C85 1.334(7) . ?
C86 H86 0.9500 . ?
C87 C86 1.394(7) . ?
C87 H87 0.9500 . ?
C87 C88 1.393(7) . ?
C89 C88 1.515(7) . ?
C89 C90 1.409(8) . ?
C89 C94 1.423(7) . ?
C90 C91 1.395(7) . ?
C90 C110 1.540(8) . ?
C91 H91 0.9500 . ?
C92 C91 1.385(8) . ?
C92 H92 0.9500 . ?
C93 C92 1.397(8) . ?
C93 H93 0.9500 . ?
C93 C94 1.382(7) . ?
C94 C95 1.483(8) . ?
C95 H95 1.0000 . ?
C95 C97 1.586(9) . ?
C96 C95 1.535(8) . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C97 H97C 0.9800 . ?
C98 C84 1.513(7) . ?
C98 C99 1.400(7) . ?
C98 C103 1.437(7) . ?
C99 C100 1.401(7) . ?
C99 C107 1.534(7) . ?
C100 H100 0.9500 . ?
C100 C101 1.377(7) . ?
C101 H101 0.9500 . ?
C101 C102 1.391(7) . ?
C102 H102 0.9500 . ?
C103 C102 1.391(7) . ?
C103 C104 1.481(7) . ?
C104 H104 1.0000 . ?
C104 C105 1.513(7) . ?
C104 C106 1.536(7) . ?
C105 H10A 0.9800 . ?
C105 H10B 0.9800 . ?
C105 H10C 0.9800 . ?
C106 H10G 0.9800 . ?
C106 H10H 0.9800 . ?
C106 H10I 0.9800 . ?
C107 H107 1.0000 . ?
C107 C108 1.524(7) . ?
C107 C109 1.499(7) . ?
C108 H10D 0.9800 . ?
C108 H10E 0.9800 . ?
C108 H10F 0.9800 . ?
C109 H10J 0.9800 . ?
C109 H10K 0.9800 . ?
C109 H10L 0.9800 . ?
C110 H110 1.0000 . ?
C110 C111 1.484(9) . ?
C110 C112 1.551(9) . ?
C111 H11A 0.9800 . ?
C111 H11B 0.9800 . ?
C111 H11C 0.9800 . ?
C112 H11D 0.9800 . ?
C112 H11E 0.9800 . ?
C112 H11F 0.9800 . ?
C113 C118 1.409(9) . ?
C114 C113 1.396(8) . ?
C114 C115 1.401(7) . ?
C114 C122 1.502(9) . ?
C115 H115 0.9500 . ?
C115 C116 1.366(11) . ?
C116 H116 0.9500 . ?
C117 C116 1.365(11) . ?
C117 H117 0.9500 . ?
C118 C117 1.408(10) . ?
C118 C119 1.505(10) . ?
C119 H119 1.0000 . ?
C119 C120 1.537(9) . ?
C119 C121 1.525(9) . ?
C120 H12J 0.9800 . ?
C120 H12K 0.9800 . ?
C120 H12L 0.9800 . ?
C121 H12G 0.9800 . ?
C121 H12H 0.9800 . ?
C121 H12I 0.9800 . ?
C122 H122 1.0000 . ?
C122 C123 1.519(8) . ?
C122 C124 1.515(8) . ?
C123 H12A 0.9800 . ?
C123 H12B 0.9800 . ?
C123 H12C 0.9800 . ?
C124 H12D 0.9800 . ?
C124 H12E 0.9800 . ?
C124 H12F 0.9800 . ?
C5SB H5SC 0.9900 . ?
C5SB H5SD 0.9900 . ?
C6SB C5SB 1.62(6) . ?
C6SB H6SD 0.9800 . ?
C6SB H6SE 0.9800 . ?
C6SB H6SF 0.9800 . ?
C7SB O2SB 1.69(7) . ?
C7SB H7SA 0.9900 . ?
C7SB H7SB 0.9900 . ?
C7SB C8SB 1.51(7) . ?
C8SB H8SA 0.9800 . ?
C8SB H8SB 0.9800 . ?
C8SB H8SC 0.9800 . ?
F7 C164 1.341(6) . ?
F8 C164 1.326(5) . ?
F9 C164 1.341(6) . ?
F13 C163 1.333(6) . ?
F14 C163 1.332(6) . ?
F15 C163 1.350(5) . ?
F19 C187 1.284(6) . ?
F20 C187 1.268(6) . ?
F21 C187 1.375(6) . ?
C157 C162 1.388(6) . ?
C158 C157 1.402(6) . ?
C158 H158 0.9500 . ?
C158 C159 1.391(6) . ?
C159 C160 1.374(6) . ?
C159 C164 1.486(6) . ?
C160 H160 0.9500 . ?
C160 C161 1.385(6) . ?
C162 C161 1.384(6) . ?
C162 H162 0.9500 . ?
C163 C161 1.491(6) . ?
C165 C170 1.409(6) . ?
C166 C165 1.403(6) . ?
C166 H166 0.9500 . ?
C166 C167 1.379(6) . ?
C168 C167 1.392(6) . ?
C168 H168 0.9500 . ?
C169 C168 1.380(6) . ?
C169 C170 1.376(6) . ?
C169 C171 1.511(7) . ?
C170 H170 0.9500 . ?
C171 F0AB 1.272(13) . ?
C171 F1AB 1.390(13) . ?
C171 F2AB 1.341(11) . ?
C172 F4A 1.359(13) . ?
C172 F5A 1.413(16) . ?
C172 F6A 1.264(15) . ?
C172 C167 1.477(6) . ?
C173 C178 1.404(6) . ?
C174 C173 1.389(6) . ?
C174 H174 0.9500 . ?
C175 C174 1.385(6) . ?
C175 C176 1.370(7) . ?
C175 C179 1.492(7) . ?
C176 H176 0.9500 . ?
C177 C176 1.385(6) . ?
C177 C178 1.390(6) . ?
C177 C180 1.477(7) . ?
C178 H178 0.9500 . ?
C179 F16A 1.360(13) . ?
C179 F17A 1.263(17) . ?
C179 F18A 1.428(16) . ?
C180 F22A 1.312(11) . ?
C180 F23A 1.353(13) . ?
C180 F24A 1.416(13) . ?
C181 C186 1.403(6) . ?
C182 C181 1.392(6) . ?
C182 H182 0.9500 . ?
C182 C183 1.389(6) . ?
C183 C184 1.378(6) . ?
C183 C188 1.482(7) . ?
C184 H184 0.9500 . ?
C185 C184 1.386(6) . ?
C185 C186 1.383(6) . ?
C185 C187 1.489(7) . ?
C186 H186 0.9500 . ?
C188 F10A 1.293(16) . ?
C188 F11A 1.374(13) . ?
C188 F12A 1.427(14) . ?
C188 F11 1.339(8) . ?
C188 F12 1.256(8) . ?
B2 C157 1.647(7) . ?
B2 C165 1.637(7) . ?
B2 C173 1.626(7) . ?
B2 C181 1.646(7) . ?
F28 C140 1.326(6) . ?
F29 C140 1.322(6) . ?
F30 C140 1.340(6) . ?
F31 C147 1.345(7) . ?
F32 C147 1.313(7) . ?
F33 C147 1.327(6) . ?
F34 C148 1.312(6) . ?
F35 C148 1.314(6) . ?
F36 C148 1.378(6) . ?
F40 C156 1.327(6) . ?
F41 C156 1.289(6) . ?
F42 C156 1.327(6) . ?
F43 C132 1.309(8) . ?
F44 C132 1.329(7) . ?
F45 C132 1.296(7) . ?
F46 C131 1.336(8) . ?
F47 C131 1.330(7) . ?
C125 C126 1.394(6) . ?
C125 C130 1.411(6) . ?
C126 H126 0.9500 . ?
C127 C126 1.376(7) . ?
C127 C128 1.387(7) . ?
C127 C131 1.503(8) . ?
C128 H128 0.9500 . ?
C128 C129 1.371(7) . ?
C130 C129 1.388(7) . ?
C130 H130 0.9500 . ?
C131 F48A 1.384(13) . ?
C131 F48B 1.390(15) . ?
C132 C129 1.498(8) . ?
C133 C134 1.408(6) . ?
C134 H134 0.9500 . ?
C135 C134 1.387(6) . ?
C135 C140 1.496(7) . ?
C136 C135 1.369(6) . ?
C136 H136 0.9500 . ?
C137 C136 1.388(6) . ?
C137 C139 1.462(7) . ?
C138 C133 1.397(6) . ?
C138 C137 1.391(6) . ?
C138 H138 0.9500 . ?
C139 F25A 1.290(14) . ?
C139 F26A 1.345(13) . ?
C139 F27A 1.427(14) . ?
C141 C146 1.394(6) . ?
C142 C141 1.409(6) . ?
C142 H142 0.9500 . ?
C142 C143 1.365(7) . ?
C143 C148 1.497(7) . ?
C144 C143 1.377(7) . ?
C144 H144 0.9500 . ?
C144 C145 1.386(6) . ?
C145 C146 1.392(7) . ?
C145 C147 1.473(8) . ?
C146 H146 0.9500 . ?
C149 C150 1.393(6) . ?
C149 C154 1.404(6) . ?
C150 H150 0.9500 . ?
C151 C150 1.393(6) . ?
C151 C152 1.384(6) . ?
C151 C156 1.485(7) . ?
C152 H152 0.9500 . ?
C153 C152 1.380(6) . ?
C153 C154 1.393(6) . ?
C153 C155 1.496(7) . ?
C154 H154 0.9500 . ?
C155 F37B 1.395(11) . ?
C155 F38B 1.380(10) . ?
C155 F39B 1.332(10) . ?
C155 F39A 1.321(16) . ?
C155 F39C 1.352(18) . ?
C155 F37A 1.352(19) . ?
C155 F37C 1.304(19) . ?
C155 F38A 1.334(18) . ?
C155 F38C 1.385(17) . ?
B1 C125 1.636(7) . ?
B1 C133 1.636(7) . ?
B1 C141 1.640(8) . ?
B1 C149 1.649(7) . ?
C7S H7SC 0.9900 . ?
C7S H7SD 0.9900 . ?
C7S C8S 1.509(13) . ?
F0AA C171 1.404(9) . ?
F1AA C171 1.296(10) . ?
F2AA C171 1.314(8) . ?
C5S H5SA 0.9900 . ?
C5S H5SB 0.9900 . ?
C5S C6S 1.433(8) . ?
F4 C172 1.358(7) . ?
F5 C172 1.315(8) . ?
F6 C172 1.335(8) . ?
F10 C188 1.397(9) . ?
F16 C179 1.356(10) . ?
O2S Tl2 2.779(6) . ?
O2S C7S 1.398(14) . ?
O2S C5S 1.492(9) . ?
F17 C179 1.375(11) . ?
C6S H6SA 0.9800 . ?
C6S H6SB 0.9800 . ?
C6S H6SC 0.9800 . ?
F18 C179 1.294(11) . ?
C8S H8SD 0.9800 . ?
C8S H8SE 0.9800 . ?
C8S H8SF 0.9800 . ?
F22 C180 1.373(10) . ?
F23 C180 1.290(10) . ?
F24 C180 1.347(10) . ?
F25 C139 1.338(8) . ?
F26 C139 1.306(8) . ?
F27 C139 1.367(8) . ?

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
O1S Tl1 Pd1 89.21(8) . . ?
C1 Pd1 Tl1 95.82(13) . . ?
C2 Pd1 Tl1 85.92(13) . . ?
C2 Pd1 C1 169.3(2) . . ?
C1S O1S Tl1 118.2(3) . . ?
C3S O1S Tl1 128.0(3) . . ?
C3S O1S C1S 113.8(4) . . ?
C1 N1 C5 172.9(5) . . ?
C2 N2 C35 171.7(5) . . ?
N1 C1 Pd1 172.4(4) . . ?
O1S C1S H1SA 109.2 . . ?
O1S C1S H1SB 109.2 . . ?
H1SA C1S H1SB 107.9 . . ?
C2S C1S O1S 112.1(6) . . ?
C2S C1S H1SA 109.2 . . ?
C2S C1S H1SB 109.2 . . ?
N2 C2 Pd1 171.6(5) . . ?
C1S C2S H2SA 109.5 . . ?
C1S C2S H2SB 109.5 . . ?
C1S C2S H2SC 109.5 . . ?
H2SA C2S H2SB 109.5 . . ?
H2SA C2S H2SC 109.5 . . ?
H2SB C2S H2SC 109.5 . . ?
O1S C3S H3SA 109.9 . . ?
O1S C3S H3SB 109.9 . . ?
O1S C3S C4S 108.9(4) . . ?
H3SA C3S H3SB 108.3 . . ?
C4S C3S H3SA 109.9 . . ?
C4S C3S H3SB 109.9 . . ?
C3S C4S H4SA 109.5 . . ?
C3S C4S H4SB 109.5 . . ?
C3S C4S H4SC 109.5 . . ?
H4SA C4S H4SB 109.5 . . ?
H4SA C4S H4SC 109.5 . . ?
H4SB C4S H4SC 109.5 . . ?
N1 C5 C6 117.6(4) . . ?
N1 C5 C10 118.8(4) . . ?
C10 C5 C6 123.6(4) . . ?
C5 C6 C23 119.1(4) . . ?
C7 C6 C5 116.6(4) . . ?
C7 C6 C23 124.3(4) . . ?
C6 C7 H7 119.4 . . ?
C6 C7 C8 121.1(5) . . ?
C8 C7 H7 119.4 . . ?
C7 C8 H8 119.7 . . ?
C9 C8 C7 120.6(5) . . ?
C9 C8 H8 119.7 . . ?
C8 C9 H9 119.5 . . ?
C10 C9 C8 120.9(5) . . ?
C10 C9 H9 119.5 . . ?
C5 C10 C11 120.8(4) . . ?
C9 C10 C5 117.1(5) . . ?
C9 C10 C11 122.0(4) . . ?
C12 C11 C10 117.8(4) . . ?
C12 C11 C16 121.1(5) . . ?
C16 C11 C10 121.0(4) . . ?
C11 C12 C20 122.4(5) . . ?
C13 C12 C11 118.3(5) . . ?
C13 C12 C20 119.2(5) . . ?
C12 C13 H13 119.7 . . ?
C14 C13 C12 120.6(5) . . ?
C14 C13 H13 119.7 . . ?
C13 C14 H14 119.8 . . ?
C15 C14 C13 120.5(5) . . ?
C15 C14 H14 119.8 . . ?
C14 C15 H15 119.1 . . ?
C14 C15 C16 121.9(5) . . ?
C16 C15 H15 119.1 . . ?
C11 C16 C17 123.2(5) . . ?
C15 C16 C11 117.5(5) . . ?
C15 C16 C17 119.2(4) . . ?
C16 C17 H17 107.5 . . ?
C16 C17 C18 111.7(4) . . ?
C16 C17 C19 112.1(4) . . ?
C18 C17 H17 107.5 . . ?
C19 C17 H17 107.5 . . ?
C19 C17 C18 110.3(4) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C12 C20 H20 107.4 . . ?
C12 C20 C21 110.5(5) . . ?
C12 C20 C22 112.8(4) . . ?
C21 C20 H20 107.4 . . ?
C21 C20 C22 111.1(5) . . ?
C22 C20 H20 107.4 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 C6 119.2(4) . . ?
C28 C23 C6 120.3(4) . . ?
C28 C23 C24 120.3(5) . . ?
C23 C24 C32 122.5(5) . . ?
C25 C24 C23 118.2(5) . . ?
C25 C24 C32 119.3(5) . . ?
C24 C25 H25 119.3 . . ?
C26 C25 C24 121.4(5) . . ?
C26 C25 H25 119.3 . . ?
C25 C26 H26 120.0 . . ?
C27 C26 C25 119.9(5) . . ?
C27 C26 H26 120.0 . . ?
C26 C27 H27 119.6 . . ?
C26 C27 C28 120.8(5) . . ?
C28 C27 H27 119.6 . . ?
C23 C28 C29 120.9(4) . . ?
C27 C28 C23 119.3(5) . . ?
C27 C28 C29 119.8(5) . . ?
C28 C29 H29 107.9 . . ?
C28 C29 C31 111.4(4) . . ?
C30 C29 C28 111.3(4) . . ?
C30 C29 H29 107.9 . . ?
C30 C29 C31 110.3(4) . . ?
C31 C29 H29 107.9 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C24 C32 H32 108.0 . . ?
C24 C32 C33 113.3(5) . . ?
C24 C32 C34 109.1(5) . . ?
C33 C32 H32 108.0 . . ?
C33 C32 C34 110.4(5) . . ?
C34 C32 H32 108.0 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N2 C35 C40 118.5(4) . . ?
C36 C35 N2 118.2(4) . . ?
C36 C35 C40 123.3(4) . . ?
C35 C36 C53 122.0(4) . . ?
C37 C36 C35 117.7(4) . . ?
C37 C36 C53 120.4(4) . . ?
C36 C37 H37 119.9 . . ?
C38 C37 C36 120.2(4) . . ?
C38 C37 H37 119.9 . . ?
C37 C38 H38 119.5 . . ?
C39 C38 C37 121.0(4) . . ?
C39 C38 H38 119.5 . . ?
C38 C39 H39 119.3 . . ?
C38 C39 C40 121.4(4) . . ?
C40 C39 H39 119.3 . . ?
C35 C40 C41 121.6(4) . . ?
C39 C40 C35 116.3(4) . . ?
C39 C40 C41 122.1(4) . . ?
C42 C41 C40 119.6(4) . . ?
C42 C41 C46 121.0(5) . . ?
C46 C41 C40 119.3(4) . . ?
C41 C42 C50 121.8(5) . . ?
C43 C42 C41 118.8(5) . . ?
C43 C42 C50 119.4(5) . . ?
C42 C43 H43 119.7 . . ?
C44 C43 C42 120.5(5) . . ?
C44 C43 H43 119.7 . . ?
C43 C44 H44 119.9 . . ?
C45 C44 C43 120.2(5) . . ?
C45 C44 H44 119.9 . . ?
C44 C45 H45 119.1 . . ?
C44 C45 C46 121.9(5) . . ?
C46 C45 H45 119.1 . . ?
C41 C46 C47 122.3(4) . . ?
C45 C46 C41 117.5(5) . . ?
C45 C46 C47 120.1(5) . . ?
C46 C47 H47 107.3 . . ?
C46 C47 C48 110.2(4) . . ?
C46 C47 C49 114.4(4) . . ?
C48 C47 H47 107.3 . . ?
C48 C47 C49 110.0(4) . . ?
C49 C47 H47 107.3 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C42 C50 H50 107.1 . . ?
C42 C50 C51 113.0(5) . . ?
C42 C50 C52 111.6(4) . . ?
C51 C50 H50 107.1 . . ?
C51 C50 C52 110.6(5) . . ?
C52 C50 H50 107.1 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C50 C52 H52A 109.5 . . ?
C50 C52 H52B 109.5 . . ?
C50 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C54 C53 C36 118.7(5) . . ?
C58 C53 C36 119.6(5) . . ?
C58 C53 C54 121.6(5) . . ?
C53 C54 C62 121.8(5) . . ?
C55 C54 C53 117.5(6) . . ?
C55 C54 C62 120.7(6) . . ?
C54 C55 H55 119.3 . . ?
C56 C55 C54 121.4(6) . . ?
C56 C55 H55 119.3 . . ?
C55 C56 H56 119.6 . . ?
C57 C56 C55 120.7(6) . . ?
C57 C56 H56 119.6 . . ?
C56 C57 H57 119.5 . . ?
C56 C57 C58 121.0(6) . . ?
C58 C57 H57 119.5 . . ?
C53 C58 C57 117.7(6) . . ?
C53 C58 C59 121.9(5) . . ?
C57 C58 C59 120.3(6) . . ?
C58 C59 H59 107.6 . . ?
C58 C59 C60 112.4(6) . . ?
C58 C59 C61 111.7(6) . . ?
C60 C59 H59 107.6 . . ?
C60 C59 C61 109.6(6) . . ?
C61 C59 H59 107.6 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C59 C61 H61A 109.5 . . ?
C59 C61 H61B 109.5 . . ?
C59 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C54 C62 H62 107.5 . . ?
C54 C62 C63 110.7(4) . . ?
C54 C62 C64 114.0(5) . . ?
C63 C62 H62 107.5 . . ?
C63 C62 C64 109.4(4) . . ?
C64 C62 H62 107.5 . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C62 C64 H64A 109.5 . . ?
C62 C64 H64B 109.5 . . ?
C62 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
Pd2 Tl2 O2S 89.30(11) . . ?
O2SB Tl2A Pd2 88.8(6) . . ?
C3 Pd2 Tl2 84.60(14) . . ?
C3 Pd2 Tl2A 91.72(17) . . ?
C4 Pd2 Tl2 91.85(14) . . ?
C4 Pd2 Tl2A 85.27(17) . . ?
C4 Pd2 C3 173.1(2) . . ?
C5SB O2SB Tl2A 129(3) . . ?
C5SB O2SB C7SB 112(4) . . ?
C7SB O2SB Tl2A 106(3) . . ?
C3 N3 C83 173.1(5) . . ?
C4 N4 C65 173.6(5) . . ?
N3 C3 Pd2 174.2(4) . . ?
N4 C4 Pd2 174.8(5) . . ?
C66 C65 N4 118.9(4) . . ?
C66 C65 C70 123.7(5) . . ?
C70 C65 N4 117.4(4) . . ?
C65 C66 C67 116.6(5) . . ?
C65 C66 C113 122.6(5) . . ?
C67 C66 C113 120.8(5) . . ?
C66 C67 H67 119.4 . . ?
C68 C67 C66 121.1(5) . . ?
C68 C67 H67 119.4 . . ?
C67 C68 H68 119.8 . . ?
C67 C68 C69 120.5(5) . . ?
C69 C68 H68 119.8 . . ?
C68 C69 H69 119.6 . . ?
C70 C69 C68 120.8(5) . . ?
C70 C69 H69 119.6 . . ?
C65 C70 C71 122.0(4) . . ?
C69 C70 C65 117.3(5) . . ?
C69 C70 C71 120.7(5) . . ?
C72 C71 C70 119.1(5) . . ?
C72 C71 C76 120.9(5) . . ?
C76 C71 C70 120.1(5) . . ?
C71 C72 C80 121.7(5) . . ?
C73 C72 C71 118.2(5) . . ?
C73 C72 C80 120.2(5) . . ?
C72 C73 H73 119.7 . . ?
C74 C73 C72 120.5(6) . . ?
C74 C73 H73 119.7 . . ?
C73 C74 H74 119.4 . . ?
C75 C74 C73 121.1(6) . . ?
C75 C74 H74 119.4 . . ?
C74 C75 H75 119.5 . . ?
C74 C75 C76 121.1(6) . . ?
C76 C75 H75 119.5 . . ?
C71 C76 C77 121.8(5) . . ?
C75 C76 C71 118.1(5) . . ?
C75 C76 C77 120.1(6) . . ?
C76 C77 H77 107.5 . . ?
C76 C77 C78 110.5(5) . . ?
C76 C77 C79 113.0(5) . . ?
C78 C77 H77 107.5 . . ?
C79 C77 H77 107.5 . . ?
C79 C77 C78 110.6(5) . . ?
C77 C78 H78A 109.5 . . ?
C77 C78 H78B 109.5 . . ?
C77 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C77 C79 H79A 109.5 . . ?
C77 C79 H79B 109.5 . . ?
C77 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C72 C80 H80 107.2 . . ?
C72 C80 C81 110.6(5) . . ?
C81 C80 H80 107.2 . . ?
C82 C80 C72 113.5(5) . . ?
C82 C80 H80 107.2 . . ?
C82 C80 C81 110.8(6) . . ?
C80 C81 H81A 109.5 . . ?
C80 C81 H81B 109.5 . . ?
C80 C81 H81C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C80 C82 H82A 109.5 . . ?
C80 C82 H82B 109.5 . . ?
C80 C82 H82C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
N3 C83 C88 117.3(4) . . ?
C84 C83 N3 122.0(4) . . ?
C84 C83 C88 120.6(5) . . ?
C83 C84 C85 118.7(5) . . ?
C83 C84 C98 119.9(5) . . ?
C85 C84 C98 121.2(5) . . ?
C84 C85 H85 119.0 . . ?
C86 C85 C84 122.0(5) . . ?
C86 C85 H85 119.0 . . ?
C85 C86 H86 119.7 . . ?
C85 C86 C87 120.7(5) . . ?
C87 C86 H86 119.7 . . ?
C86 C87 H87 120.2 . . ?
C88 C87 C86 119.6(5) . . ?
C88 C87 H87 120.2 . . ?
C83 C88 C89 120.0(5) . . ?
C87 C88 C83 118.3(5) . . ?
C87 C88 C89 121.7(5) . . ?
C90 C89 C88 118.3(5) . . ?
C90 C89 C94 123.3(5) . . ?
C94 C89 C88 118.4(5) . . ?
C89 C90 C110 121.3(5) . . ?
C91 C90 C89 117.2(6) . . ?
C91 C90 C110 121.5(6) . . ?
C90 C91 H91 119.4 . . ?
C92 C91 C90 121.2(6) . . ?
C92 C91 H91 119.4 . . ?
C91 C92 H92 120.1 . . ?
C91 C92 C93 119.9(6) . . ?
C93 C92 H92 120.1 . . ?
C92 C93 H93 118.8 . . ?
C94 C93 C92 122.4(6) . . ?
C94 C93 H93 118.8 . . ?
C89 C94 C95 123.6(5) . . ?
C93 C94 C89 116.0(6) . . ?
C93 C94 C95 120.3(6) . . ?
C94 C95 H95 107.7 . . ?
C94 C95 C96 115.7(5) . . ?
C94 C95 C97 105.5(6) . . ?
C96 C95 H95 107.7 . . ?
C96 C95 C97 112.2(5) . . ?
C97 C95 H95 107.7 . . ?
C95 C96 H96A 109.5 . . ?
C95 C96 H96B 109.5 . . ?
C95 C96 H96C 109.5 . . ?
H96A C96 H96B 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
C95 C97 H97A 109.5 . . ?
C95 C97 H97B 109.5 . . ?
C95 C97 H97C 109.5 . . ?
H97A C97 H97B 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
C99 C98 C84 120.1(5) . . ?
C99 C98 C103 121.6(5) . . ?
C103 C98 C84 118.4(5) . . ?
C98 C99 C100 118.0(5) . . ?
C98 C99 C107 123.7(5) . . ?
C100 C99 C107 118.3(5) . . ?
C99 C100 H100 119.1 . . ?
C101 C100 C99 121.8(6) . . ?
C101 C100 H100 119.1 . . ?
C100 C101 H101 120.4 . . ?
C100 C101 C102 119.2(5) . . ?
C102 C101 H101 120.4 . . ?
C101 C102 H102 118.7 . . ?
C103 C102 C101 122.6(6) . . ?
C103 C102 H102 118.7 . . ?
C98 C103 C104 122.1(5) . . ?
C102 C103 C98 116.5(5) . . ?
C102 C103 C104 121.4(5) . . ?
C103 C104 H104 107.0 . . ?
C103 C104 C105 111.8(5) . . ?
C103 C104 C106 113.6(5) . . ?
C105 C104 H104 107.0 . . ?
C105 C104 C106 110.0(5) . . ?
C106 C104 H104 107.0 . . ?
C104 C105 H10A 109.5 . . ?
C104 C105 H10B 109.5 . . ?
C104 C105 H10C 109.5 . . ?
H10A C105 H10B 109.5 . . ?
H10A C105 H10C 109.5 . . ?
H10B C105 H10C 109.5 . . ?
C104 C106 H10G 109.5 . . ?
C104 C106 H10H 109.5 . . ?
C104 C106 H10I 109.5 . . ?
H10G C106 H10H 109.5 . . ?
H10G C106 H10I 109.5 . . ?
H10H C106 H10I 109.5 . . ?
C99 C107 H107 107.4 . . ?
C108 C107 C99 112.1(5) . . ?
C108 C107 H107 107.4 . . ?
C109 C107 C99 111.8(5) . . ?
C109 C107 H107 107.4 . . ?
C109 C107 C108 110.6(5) . . ?
C107 C108 H10D 109.5 . . ?
C107 C108 H10E 109.5 . . ?
C107 C108 H10F 109.5 . . ?
H10D C108 H10E 109.5 . . ?
H10D C108 H10F 109.5 . . ?
H10E C108 H10F 109.5 . . ?
C107 C109 H10J 109.5 . . ?
C107 C109 H10K 109.5 . . ?
C107 C109 H10L 109.5 . . ?
H10J C109 H10K 109.5 . . ?
H10J C109 H10L 109.5 . . ?
H10K C109 H10L 109.5 . . ?
C90 C110 H110 108.3 . . ?
C90 C110 C112 109.1(6) . . ?
C111 C110 C90 110.5(6) . . ?
C111 C110 H110 108.3 . . ?
C111 C110 C112 112.3(6) . . ?
C112 C110 H110 108.3 . . ?
C110 C111 H11A 109.5 . . ?
C110 C111 H11B 109.5 . . ?
C110 C111 H11C 109.5 . . ?
H11A C111 H11B 109.5 . . ?
H11A C111 H11C 109.5 . . ?
H11B C111 H11C 109.5 . . ?
C110 C112 H11D 109.5 . . ?
C110 C112 H11E 109.5 . . ?
C110 C112 H11F 109.5 . . ?
H11D C112 H11E 109.5 . . ?
H11D C112 H11F 109.5 . . ?
H11E C112 H11F 109.5 . . ?
C114 C113 C66 117.9(5) . . ?
C114 C113 C118 122.3(6) . . ?
C118 C113 C66 119.8(6) . . ?
C113 C114 C115 118.6(7) . . ?
C113 C114 C122 122.8(5) . . ?
C115 C114 C122 118.6(7) . . ?
C114 C115 H115 119.9 . . ?
C116 C115 C114 120.3(8) . . ?
C116 C115 H115 119.9 . . ?
C115 C116 H116 119.9 . . ?
C117 C116 C115 120.3(8) . . ?
C117 C116 H116 119.9 . . ?
C116 C117 H117 118.5 . . ?
C116 C117 C118 123.0(9) . . ?
C118 C117 H117 118.5 . . ?
C113 C118 C119 123.1(6) . . ?
C117 C118 C113 115.3(8) . . ?
C117 C118 C119 121.5(8) . . ?
C118 C119 H119 108.1 . . ?
C118 C119 C120 110.8(7) . . ?
C118 C119 C121 112.2(7) . . ?
C120 C119 H119 108.1 . . ?
C121 C119 H119 108.1 . . ?
C121 C119 C120 109.6(7) . . ?
C119 C120 H12J 109.5 . . ?
C119 C120 H12K 109.5 . . ?
C119 C120 H12L 109.5 . . ?
H12J C120 H12K 109.5 . . ?
H12J C120 H12L 109.5 . . ?
H12K C120 H12L 109.5 . . ?
C119 C121 H12G 109.5 . . ?
C119 C121 H12H 109.5 . . ?
C119 C121 H12I 109.5 . . ?
H12G C121 H12H 109.5 . . ?
H12G C121 H12I 109.5 . . ?
H12H C121 H12I 109.5 . . ?
C114 C122 H122 106.9 . . ?
C114 C122 C123 113.0(5) . . ?
C114 C122 C124 111.3(6) . . ?
C123 C122 H122 106.9 . . ?
C124 C122 H122 106.9 . . ?
C124 C122 C123 111.4(6) . . ?
C122 C123 H12A 109.5 . . ?
C122 C123 H12B 109.5 . . ?
C122 C123 H12C 109.5 . . ?
H12A C123 H12B 109.5 . . ?
H12A C123 H12C 109.5 . . ?
H12B C123 H12C 109.5 . . ?
C122 C124 H12D 109.5 . . ?
C122 C124 H12E 109.5 . . ?
C122 C124 H12F 109.5 . . ?
H12D C124 H12E 109.5 . . ?
H12D C124 H12F 109.5 . . ?
H12E C124 H12F 109.5 . . ?
O2SB C5SB H5SC 104.8 . . ?
O2SB C5SB H5SD 104.8 . . ?
O2SB C5SB C6SB 130(5) . . ?
H5SC C5SB H5SD 105.8 . . ?
C6SB C5SB H5SC 104.8 . . ?
C6SB C5SB H5SD 104.8 . . ?
C5SB C6SB H6SD 109.5 . . ?
C5SB C6SB H6SE 109.5 . . ?
C5SB C6SB H6SF 109.5 . . ?
H6SD C6SB H6SE 109.5 . . ?
H6SD C6SB H6SF 109.5 . . ?
H6SE C6SB H6SF 109.5 . . ?
O2SB C7SB H7SA 110.3 . . ?
O2SB C7SB H7SB 110.3 . . ?
H7SA C7SB H7SB 108.6 . . ?
C8SB C7SB O2SB 107(5) . . ?
C8SB C7SB H7SA 110.3 . . ?
C8SB C7SB H7SB 110.3 . . ?
C7SB C8SB H8SA 109.5 . . ?
C7SB C8SB H8SB 109.5 . . ?
C7SB C8SB H8SC 109.5 . . ?
H8SA C8SB H8SB 109.5 . . ?
H8SA C8SB H8SC 109.5 . . ?
H8SB C8SB H8SC 109.5 . . ?
C158 C157 B2 125.4(4) . . ?
C162 C157 C158 115.1(4) . . ?
C162 C157 B2 119.5(4) . . ?
C157 C158 H158 118.9 . . ?
C159 C158 C157 122.3(4) . . ?
C159 C158 H158 118.9 . . ?
C158 C159 C164 121.3(4) . . ?
C160 C159 C158 120.8(4) . . ?
C160 C159 C164 117.9(4) . . ?
C159 C160 H160 120.8 . . ?
C159 C160 C161 118.3(4) . . ?
C161 C160 H160 120.8 . . ?
C160 C161 C163 121.8(4) . . ?
C162 C161 C160 120.3(4) . . ?
C162 C161 C163 117.9(4) . . ?
C157 C162 H162 118.4 . . ?
C161 C162 C157 123.2(4) . . ?
C161 C162 H162 118.4 . . ?
F13 C163 F15 105.3(4) . . ?
F13 C163 C161 111.7(4) . . ?
F14 C163 F13 106.6(4) . . ?
F14 C163 F15 107.0(4) . . ?
F14 C163 C161 113.3(4) . . ?
F15 C163 C161 112.3(4) . . ?
F7 C164 C159 113.5(4) . . ?
F8 C164 F7 107.1(4) . . ?
F8 C164 F9 105.6(4) . . ?
F8 C164 C159 112.7(4) . . ?
F9 C164 F7 105.1(4) . . ?
F9 C164 C159 112.2(4) . . ?
C166 C165 C170 114.4(4) . . ?
C166 C165 B2 120.8(4) . . ?
C170 C165 B2 124.9(4) . . ?
C165 C166 H166 118.4 . . ?
C167 C166 C165 123.2(4) . . ?
C167 C166 H166 118.4 . . ?
C166 C167 C168 120.3(4) . . ?
C166 C167 C172 119.8(4) . . ?
C168 C167 C172 119.7(5) . . ?
C167 C168 H168 121.0 . . ?
C169 C168 C167 118.1(5) . . ?
C169 C168 H168 121.0 . . ?
C168 C169 C171 118.7(5) . . ?
C170 C169 C168 120.9(4) . . ?
C170 C169 C171 120.3(5) . . ?
C165 C170 H170 118.5 . . ?
C169 C170 C165 122.9(4) . . ?
C169 C170 H170 118.5 . . ?
F0AB C171 F1AB 106.9(10) . . ?
F0AB C171 F2AB 109.8(8) . . ?
F0AB C171 C169 115.0(8) . . ?
F1AB C171 C169 110.4(9) . . ?
F2AB C171 F1AB 103.2(8) . . ?
F2AB C171 C169 110.9(7) . . ?
F0AA C171 C169 110.8(6) . . ?
F1AA C171 C169 112.9(7) . . ?
F1AA C171 F0AA 104.4(7) . . ?
F1AA C171 F2AA 110.1(7) . . ?
F2AA C171 C169 115.2(6) . . ?
F2AA C171 F0AA 102.4(6) . . ?
F4A C172 F5A 97.8(9) . . ?
F4A C172 C167 112.2(7) . . ?
F5A C172 C167 108.7(9) . . ?
F6A C172 F4A 106.2(10) . . ?
F6A C172 F5A 111.2(12) . . ?
F6A C172 C167 118.8(10) . . ?
F4 C172 C167 111.0(5) . . ?
F5 C172 C167 114.9(6) . . ?
F5 C172 F4 104.0(5) . . ?
F5 C172 F6 106.1(6) . . ?
F6 C172 C167 114.2(5) . . ?
F6 C172 F4 105.7(6) . . ?
C174 C173 C178 114.7(4) . . ?
C174 C173 B2 121.9(4) . . ?
C178 C173 B2 123.2(4) . . ?
C173 C174 H174 118.4 . . ?
C175 C174 C173 123.2(5) . . ?
C175 C174 H174 118.4 . . ?
C174 C175 C179 118.6(5) . . ?
C176 C175 C174 120.7(5) . . ?
C176 C175 C179 120.7(5) . . ?
C175 C176 H176 120.8 . . ?
C175 C176 C177 118.3(5) . . ?
C177 C176 H176 120.8 . . ?
C176 C177 C178 120.3(5) . . ?
C176 C177 C180 119.4(5) . . ?
C178 C177 C180 120.3(5) . . ?
C173 C178 H178 118.7 . . ?
C177 C178 C173 122.6(4) . . ?
C177 C178 H178 118.7 . . ?
F16A C179 F18A 102.5(9) . . ?
F16A C179 C175 111.1(8) . . ?
F17A C179 F16A 108.9(10) . . ?
F17A C179 F18A 104.3(12) . . ?
F17A C179 C175 119.2(10) . . ?
F18A C179 C175 109.3(9) . . ?
F16 C179 C175 113.2(6) . . ?
F16 C179 F17 102.1(7) . . ?
F17 C179 C175 109.8(7) . . ?
F18 C179 C175 115.2(8) . . ?
F18 C179 F16 109.9(7) . . ?
F18 C179 F17 105.7(9) . . ?
F22A C180 F23A 112.9(10) . . ?
F22A C180 F24A 100.1(8) . . ?
F22A C180 C177 119.5(7) . . ?
F23A C180 F24A 103.6(8) . . ?
F23A C180 C177 109.9(8) . . ?
F24A C180 C177 109.2(7) . . ?
F22 C180 C177 111.9(6) . . ?
F23 C180 C177 118.1(7) . . ?
F23 C180 F22 108.3(8) . . ?
F23 C180 F24 102.4(7) . . ?
F24 C180 C177 110.6(7) . . ?
F24 C180 F22 104.5(7) . . ?
C182 C181 C186 114.8(4) . . ?
C182 C181 B2 123.5(4) . . ?
C186 C181 B2 121.7(4) . . ?
C181 C182 H182 118.6 . . ?
C183 C182 C181 122.8(4) . . ?
C183 C182 H182 118.6 . . ?
C182 C183 C188 120.7(5) . . ?
C184 C183 C182 120.8(4) . . ?
C184 C183 C188 118.5(5) . . ?
C183 C184 H184 121.0 . . ?
C183 C184 C185 118.1(4) . . ?
C185 C184 H184 121.0 . . ?
C184 C185 C187 119.6(4) . . ?
C186 C185 C184 120.4(4) . . ?
C186 C185 C187 119.9(4) . . ?
C181 C186 H186 118.5 . . ?
C185 C186 C181 123.0(4) . . ?
C185 C186 H186 118.5 . . ?
F19 C187 F21 100.8(5) . . ?
F19 C187 C185 113.9(5) . . ?
F20 C187 F19 113.0(5) . . ?
F20 C187 F21 101.9(5) . . ?
F20 C187 C185 115.7(5) . . ?
F21 C187 C185 109.6(5) . . ?
F10A C188 F11A 112.1(10) . . ?
F10A C188 F12A 103.1(10) . . ?
F10A C188 C183 117.6(9) . . ?
F11A C188 F12A 101.9(9) . . ?
F11A C188 C183 111.4(7) . . ?
F12A C188 C183 109.2(7) . . ?
F10 C188 C183 110.5(6) . . ?
F11 C188 C183 112.6(6) . . ?
F11 C188 F10 99.0(6) . . ?
F12 C188 C183 118.0(6) . . ?
F12 C188 F10 105.9(7) . . ?
F12 C188 F11 109.0(7) . . ?
C165 B2 C157 111.8(4) . . ?
C165 B2 C181 105.1(4) . . ?
C173 B2 C157 104.6(4) . . ?
C173 B2 C165 112.8(4) . . ?
C173 B2 C181 113.5(4) . . ?
C181 B2 C157 109.0(4) . . ?
C126 C125 C130 115.2(5) . . ?
C126 C125 B1 123.8(4) . . ?
C130 C125 B1 120.6(4) . . ?
C125 C126 H126 118.6 . . ?
C127 C126 C125 122.7(5) . . ?
C127 C126 H126 118.6 . . ?
C126 C127 C128 120.8(5) . . ?
C126 C127 C131 120.3(5) . . ?
C128 C127 C131 118.9(5) . . ?
C127 C128 H128 120.9 . . ?
C129 C128 C127 118.2(5) . . ?
C129 C128 H128 120.9 . . ?
C128 C129 C130 121.0(5) . . ?
C128 C129 C132 120.9(6) . . ?
C130 C129 C132 118.0(6) . . ?
C125 C130 H130 119.1 . . ?
C129 C130 C125 121.9(5) . . ?
C129 C130 H130 119.1 . . ?
F46 C131 F48A 87.2(13) . . ?
F46 C131 C127 113.1(6) . . ?
F46 C131 F48B 128.1(15) . . ?
F47 C131 F46 104.1(5) . . ?
F47 C131 F48A 122.2(11) . . ?
F47 C131 C127 111.7(6) . . ?
F47 C131 F48B 90.7(12) . . ?
F48A C131 C127 115.0(6) . . ?
F48B C131 C127 106.3(8) . . ?
F43 C132 F44 105.4(6) . . ?
F43 C132 C129 112.6(6) . . ?
F44 C132 C129 112.4(6) . . ?
F45 C132 F43 107.2(7) . . ?
F45 C132 F44 105.3(6) . . ?
F45 C132 C129 113.4(6) . . ?
C134 C133 B1 120.6(4) . . ?
C138 C133 C134 115.3(4) . . ?
C138 C133 B1 124.1(4) . . ?
C133 C134 H134 119.0 . . ?
C135 C134 C133 121.9(5) . . ?
C135 C134 H134 119.0 . . ?
C134 C135 C140 118.2(5) . . ?
C136 C135 C134 121.3(5) . . ?
C136 C135 C140 120.5(5) . . ?
C135 C136 H136 120.7 . . ?
C135 C136 C137 118.7(5) . . ?
C137 C136 H136 120.7 . . ?
C136 C137 C138 119.9(5) . . ?
C136 C137 C139 119.4(5) . . ?
C138 C137 C139 120.7(5) . . ?
C133 C138 H138 118.5 . . ?
C137 C138 C133 122.9(5) . . ?
C137 C138 H138 118.5 . . ?
F25A C139 F26A 105.7(10) . . ?
F25A C139 F27A 104.0(11) . . ?
F25A C139 C137 117.6(8) . . ?
F26A C139 F27A 100.4(9) . . ?
F26A C139 C137 112.6(8) . . ?
F27A C139 C137 114.6(7) . . ?
F25 C139 C137 114.2(6) . . ?
F25 C139 F27 102.5(6) . . ?
F26 C139 C137 114.1(6) . . ?
F26 C139 F25 106.7(6) . . ?
F26 C139 F27 106.8(7) . . ?
F27 C139 C137 111.8(6) . . ?
F28 C140 F30 104.9(5) . . ?
F28 C140 C135 113.4(5) . . ?
F29 C140 F28 107.7(4) . . ?
F29 C140 F30 104.0(5) . . ?
F29 C140 C135 113.1(5) . . ?
F30 C140 C135 112.9(5) . . ?
C142 C141 B1 122.1(5) . . ?
C146 C141 C142 115.1(5) . . ?
C146 C141 B1 122.7(4) . . ?
C141 C142 H142 118.7 . . ?
C143 C142 C141 122.5(5) . . ?
C143 C142 H142 118.7 . . ?
C142 C143 C144 120.9(5) . . ?
C142 C143 C148 120.2(5) . . ?
C144 C143 C148 118.8(5) . . ?
C143 C144 H144 120.4 . . ?
C143 C144 C145 119.2(5) . . ?
C145 C144 H144 120.4 . . ?
C144 C145 C146 119.2(5) . . ?
C144 C145 C147 121.8(5) . . ?
C146 C145 C147 119.0(5) . . ?
C141 C146 H146 118.5 . . ?
C145 C146 C141 123.0(5) . . ?
C145 C146 H146 118.5 . . ?
F31 C147 C145 113.0(5) . . ?
F32 C147 F31 103.4(6) . . ?
F32 C147 F33 106.1(5) . . ?
F32 C147 C145 114.6(6) . . ?
F33 C147 F31 104.5(5) . . ?
F33 C147 C145 114.2(5) . . ?
F34 C148 F35 108.5(5) . . ?
F34 C148 F36 104.3(5) . . ?
F34 C148 C143 112.5(5) . . ?
F35 C148 F36 104.7(5) . . ?
F35 C148 C143 114.2(5) . . ?
F36 C148 C143 111.9(5) . . ?
C150 C149 C154 116.3(4) . . ?
C150 C149 B1 120.3(4) . . ?
C154 C149 B1 123.4(4) . . ?
C149 C150 H150 118.8 . . ?
C151 C150 C149 122.3(5) . . ?
C151 C150 H150 118.8 . . ?
C150 C151 C156 119.8(5) . . ?
C152 C151 C150 120.3(5) . . ?
C152 C151 C156 119.8(5) . . ?
C151 C152 H152 120.7 . . ?
C153 C152 C151 118.5(5) . . ?
C153 C152 H152 120.7 . . ?
C152 C153 C154 121.2(5) . . ?
C152 C153 C155 119.1(5) . . ?
C154 C153 C155 119.7(5) . . ?
C149 C154 H154 119.4 . . ?
C153 C154 C149 121.3(5) . . ?
C153 C154 H154 119.4 . . ?
F37B C155 C153 113.2(6) . . ?
F38B C155 F37B 103.6(7) . . ?
F38B C155 C153 111.3(7) . . ?
F39B C155 F37B 104.9(7) . . ?
F39B C155 F38B 107.7(7) . . ?
F39B C155 C153 115.2(7) . . ?
F39A C155 C153 114.3(9) . . ?
F39A C155 F37A 110.4(13) . . ?
F39A C155 F38A 104.2(12) . . ?
F39C C155 C153 107.6(10) . . ?
F39C C155 F38C 106.4(12) . . ?
F37A C155 C153 110.7(10) . . ?
F37C C155 C153 116.3(11) . . ?
F37C C155 F39C 109.6(14) . . ?
F37C C155 F38C 104.6(12) . . ?
F38A C155 C153 111.9(10) . . ?
F38A C155 F37A 104.7(12) . . ?
F38C C155 C153 111.8(9) . . ?
F40 C156 F42 103.2(5) . . ?
F40 C156 C151 113.5(5) . . ?
F41 C156 F40 107.5(5) . . ?
F41 C156 F42 104.3(6) . . ?
F41 C156 C151 114.4(5) . . ?
F42 C156 C151 112.9(5) . . ?
C125 B1 C141 108.0(4) . . ?
C125 B1 C149 110.1(4) . . ?
C133 B1 C125 109.5(4) . . ?
C133 B1 C141 109.2(4) . . ?
C133 B1 C149 108.8(4) . . ?
C141 B1 C149 111.2(4) . . ?
H7SC C7S H7SD 108.4 . . ?
O2S C7S H7SC 110.0 . . ?
O2S C7S H7SD 110.0 . . ?
O2S C7S C8S 108.6(10) . . ?
C8S C7S H7SC 110.0 . . ?
C8S C7S H7SD 110.0 . . ?
H5SA C5S H5SB 108.7 . . ?
O2S C5S H5SA 110.6 . . ?
O2S C5S H5SB 110.6 . . ?
C6S C5S H5SA 110.6 . . ?
C6S C5S H5SB 110.6 . . ?
C6S C5S O2S 105.7(8) . . ?
C7S O2S Tl2 131.3(6) . . ?
C7S O2S C5S 112.7(7) . . ?
C5S O2S Tl2 115.6(4) . . ?
C5S C6S H6SA 109.5 . . ?
C5S C6S H6SB 109.5 . . ?
C5S C6S H6SC 109.5 . . ?
H6SA C6S H6SB 109.5 . . ?
H6SA C6S H6SC 109.5 . . ?
H6SB C6S H6SC 109.5 . . ?
C7S C8S H8SD 109.5 . . ?
C7S C8S H8SE 109.5 . . ?
C7S C8S H8SF 109.5 . . ?
H8SD C8S H8SE 109.5 . . ?
H8SD C8S H8SF 109.5 . . ?
H8SE C8S H8SF 109.5 . . ?

_shelx_SHELXL_version_number     2014/7
_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_JFig260
_database_code_depnum_ccdc_archive 'CCDC 1414414'
_audit_update_record             
;
2015-07-22 deposited with the CCDC.
2015-09-17 downloaded from the CCDC.
;
_audit_creation_date             2015-07-14
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2014/6
_chemical_name_common            '[(eta6-Tol)2TlPd(CNArDipp2)2]BArF'
_chemical_name_systematic        ?
_chemical_formula_moiety         'C62 H74 N2 Pd Tl, C32 H12 B F24, 2(C7 H8)'
_chemical_formula_sum            'C108 H102 B F24 N2 Pd Tl'
_chemical_formula_weight         2205.49
_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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tl Tl -2.8358 9.6688 '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                   12.5519(5)
_cell_length_b                   20.2591(8)
_cell_length_c                   21.6470(8)
_cell_angle_alpha                105.5970(10)
_cell_angle_beta                 102.3250(10)
_cell_angle_gamma                97.3080(10)
_cell_volume                     5079.1(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9671
_cell_measurement_temperature    100
_cell_measurement_theta_max      25.50
_cell_measurement_theta_min      2.45
_shelx_estimated_absorpt_T_max   0.807
_shelx_estimated_absorpt_T_min   0.700
_exptl_absorpt_coefficient_mu    1.853
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6275
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2008/1 (Bruker,2008) was used for absorption correction.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Orange
_exptl_crystal_colour_primary    Orange
_exptl_crystal_density_diffrn    1.442
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Block
_exptl_crystal_F_000             2224
_exptl_crystal_size_max          0.207
_exptl_crystal_size_mid          0.153
_exptl_crystal_size_min          0.121
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0311
_diffrn_reflns_av_unetI/netI     0.0309
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            69535
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.549
_diffrn_reflns_theta_min         1.815
_diffrn_ambient_temperature      100
_diffrn_detector                 'Bruker APEX CCD'
_diffrn_detector_area_resol_mean 8.0
_diffrn_detector_type            'CCD Area Detector'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device       'Fixed Chi Three-Circle Diffractometer'
_diffrn_measurement_device_type  'Bruker D8 APEX Mo'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_diffrn_source_type              fine-focus
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                16668
_reflns_number_total             18800
_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       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'APEX2 v2013.6-2 (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         0.848
_refine_diff_density_min         -1.049
_refine_diff_density_rms         0.069
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1339
_refine_ls_number_reflns         18800
_refine_ls_number_restraints     162
_refine_ls_R_factor_all          0.0362
_refine_ls_R_factor_gt           0.0294
_refine_ls_restrained_S_all      1.077
_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)+(0.0268P)²+6.2943P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0653
_refine_ls_wR_factor_ref         0.0694
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C74A) = Uanis(C75)
Uanis(C72A) = Uanis(C72)
Uanis(C75A) = Uanis(C70)
Uanis(C74) = Uanis(C73A)
3. Rigid body (RIGU) restrains
 C99, F24B, F1A, F24, F23B, F22, F22B
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 F21A, C100, F19A, F19, F20A, F20, F21
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C70, C76, C72, C71, C73, C74, C75, C75A, C72A, C76A, C71A, C73A, C70A, C74A
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
4. Others
 Sof(F22)=1-FVAR(1)
 Sof(F22B)=FVAR(1)
 Sof(F24)=1-FVAR(2)
 Sof(F23B)=FVAR(2)
 Sof(F24B)=1-FVAR(3)
 Sof(F1A)=FVAR(3)
 Sof(F20A)=Sof(F19A)=Sof(F21A)=1-FVAR(4)
 Sof(F21)=Sof(F19)=Sof(F20)=FVAR(4)
 Sof(C72A)=Sof(C76A)=Sof(H76D)=Sof(H76E)=Sof(H76F)=Sof(C71A)=Sof(H71A)=
 Sof(C73A)=Sof(H73A)=Sof(C74A)=Sof(H74A)=Sof(C75A)=Sof(H75A)=Sof(C70A)=
 Sof(H70A)=1-FVAR(5)
 Sof(C76)=Sof(H76A)=Sof(H76B)=Sof(H76C)=Sof(C74)=Sof(H74)=Sof(C75)=Sof(H75)=
 Sof(C70)=Sof(H70)=Sof(C71)=Sof(H71)=Sof(C72)=Sof(C73)=Sof(H73)=FVAR(5)
5.a Ternary CH refined with riding coordinates:
 C57(H57), C48(H48), C60(H60), C27(H27), C24(H24), C15(H15), C30(H30), C45(H45)
5.b Aromatic/amide H refined with riding coordinates:
 C74(H74), C75(H75), C70(H70), C71(H71), C73(H73), C64(H64), C63(H63),
 C67(H67), C68(H68), C65(H65), C54(H54), C53(H53), C55(H55), C41(H41), C42(H42),
  C21(H21), C22(H22), C43(H43), C20(H20), C104(H104), C13(H13), C12(H12),
 C36(H36), C102(H102), C11(H11), C80(H80), C96(H96), C6(H6), C94(H94), C88(H88),
  C86(H86), C5(H5), C37(H37), C35(H35), C82(H82), C7(H7), C90(H90), C106(H106),
 C78(H78), C98(H98), C71A(H71A), C73A(H73A), C74A(H74A), C75A(H75A), C70A(H70A)
5.c Fitted hexagon refined as free rotating group:
 C74(C75,C70,C71,C72,C73)
5.d Idealised Me refined as rotating group:
 C76(H76A,H76B,H76C), C49(H49A,H49B,H49C), C69(H69A,H69B,H69C), C50(H50A,H50B,
 H50C), C58(H58A,H58B,H58C), C59(H59A,H59B,H59C), C17(H17A,H17B,H17C), C46(H46A,
 H46B,H46C), C25(H25A,H25B,H25C), C16(H16A,H16B,H16C), C61(H61A,H61B,H61C),
 C62(H62A,H62B,H62C), C29(H29A,H29B,H29C), C47(H47A,H47B,H47C), C28(H28A,H28B,
 H28C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C26(H26A,H26B,H26C),
 C76A(H76D,H76E,H76F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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
Tl1 Tl 0.52110(2) 0.26025(2) 0.36076(2) 0.02811(4) Uani 1 1 d . . . . .
Pd1 Pd 0.41074(2) 0.21062(2) 0.22670(2) 0.02060(5) Uani 1 1 d . . . . .
F24 F 0.1347(3) 0.9795(2) 0.5137(2) 0.0673(18) Uani 0.741(10) 1 d . U P A 1
F24B F 0.2612(3) 0.92516(14) 0.49257(18) 0.0603(14) Uani 0.769(7) 1 d . U P A 1
F22 F 0.2146(3) 0.99288(17) 0.43918(14) 0.0623(12) Uani 0.799(7) 1 d . U P A 1
F8 F 0.3746(3) 0.63282(16) 0.14596(12) 0.0884(9) Uani 1 1 d . . . . .
F7 F 0.3261(2) 0.72641(18) 0.14029(12) 0.0874(10) Uani 1 1 d . . . . .
F9 F 0.49184(19) 0.72612(18) 0.18925(12) 0.0862(10) Uani 1 1 d . . . . .
F14 F 0.0512(3) 0.42060(12) 0.38272(14) 0.0828(10) Uani 1 1 d . . . . .
F10 F 0.5437(2) 0.80878(11) 0.44389(12) 0.0725(8) Uani 1 1 d . . . . .
F12 F 0.44478(17) 0.73906(15) 0.47591(9) 0.0655(7) Uani 1 1 d . . . . .
F17 F -0.22833(19) 0.64881(13) 0.42887(11) 0.0592(6) Uani 1 1 d . . . . .
F5 F -0.28343(17) 0.49607(10) 0.05917(12) 0.0577(6) Uani 1 1 d . . . . .
F2AA F 0.01575(19) 0.73479(11) 0.04368(10) 0.0530(6) Uani 1 1 d . . . . .
F13 F 0.19247(18) 0.47096(11) 0.36121(12) 0.0548(6) Uani 1 1 d . . . . .
F15 F 0.04773(19) 0.42247(9) 0.28401(10) 0.0519(5) Uani 1 1 d . . . . .
F4 F -0.13312(19) 0.46748(9) 0.03987(10) 0.0529(6) Uani 1 1 d . . . . .
F18 F -0.20713(19) 0.55742(10) 0.45665(11) 0.0542(6) Uani 1 1 d . . . . .
F11 F 0.55963(18) 0.70337(12) 0.42205(9) 0.0530(6) Uani 1 1 d . . . . .
F6 F -0.1753(2) 0.46280(9) 0.12905(9) 0.0520(6) Uani 1 1 d . . . . .
F16 F -0.10093(18) 0.65466(11) 0.51347(9) 0.0514(6) Uani 1 1 d . . . . .
F1AA F -0.0487(2) 0.80619(9) 0.11204(9) 0.0507(6) Uani 1 1 d . . . . .
F0AA F -0.15911(17) 0.72686(9) 0.02798(9) 0.0425(5) Uani 1 1 d . . . . .
N1 N 0.27214(18) 0.08593(11) 0.25093(10) 0.0169(5) Uani 1 1 d . . . . .
N2 N 0.47606(18) 0.31983(10) 0.15777(10) 0.0165(5) Uani 1 1 d . . . . .
C76 C 0.7188(6) 0.1538(4) 0.2638(3) 0.0677(19) Uani 0.674(4) 1 d . U P B 1
H76A H 0.7881 0.1441 0.2528 0.101 Uiso 0.674(4) 1 calc GR . P B 1
H76B H 0.6787 0.1743 0.2319 0.101 Uiso 0.674(4) 1 calc GR . P B 1
H76C H 0.6724 0.1102 0.2619 0.101 Uiso 0.674(4) 1 calc GR . P B 1
C74 C 0.7666(4) 0.2237(2) 0.45107(16) 0.0532(12) Uani 0.674(4) 1 d . U P B 1
H74 H 0.7635 0.2055 0.4869 0.064 Uiso 0.674(4) 1 calc R . P B 1
C75 C 0.7966(5) 0.2954(2) 0.46310(16) 0.0525(10) Uani 0.674(4) 1 d G U P B 1
H75 H 0.8140 0.3261 0.5072 0.063 Uiso 0.674(4) 1 calc R . P B 1
C70 C 0.8011(5) 0.32201(17) 0.4107(2) 0.0509(12) Uani 0.674(4) 1 d G U P B 1
H70 H 0.8216 0.3710 0.4189 0.061 Uiso 0.674(4) 1 calc R . P B 1
C71 C 0.7756(5) 0.2770(2) 0.34620(18) 0.0547(19) Uani 0.674(4) 1 d G U P B 1
H71 H 0.7787 0.2952 0.3104 0.066 Uiso 0.674(4) 1 calc R . P B 1
C72 C 0.7456(5) 0.2054(2) 0.33416(14) 0.0454(11) Uani 0.674(4) 1 d G U P B 1
C73 C 0.7411(4) 0.17872(17) 0.38660(18) 0.0474(13) Uani 0.674(4) 1 d G U P B 1
H73 H 0.7206 0.1298 0.3784 0.057 Uiso 0.674(4) 1 calc R . P B 1
C49 C 0.0345(4) 0.1416(3) 0.4395(2) 0.0641(12) Uani 1 1 d . . . . .
H49A H 0.0652 0.1289 0.4793 0.096 Uiso 1 1 calc GR . . . .
H49B H -0.0378 0.1110 0.4155 0.096 Uiso 1 1 calc GR . . . .
H49C H 0.0253 0.1903 0.4524 0.096 Uiso 1 1 calc GR . . . .
C69 C 0.6113(4) 0.4392(2) 0.5219(2) 0.0682(13) Uani 1 1 d . . . . .
H69A H 0.6494 0.4010 0.5271 0.102 Uiso 1 1 calc GR . . . .
H69B H 0.5802 0.4554 0.5598 0.102 Uiso 1 1 calc GR . . . .
H69C H 0.6645 0.4779 0.5198 0.102 Uiso 1 1 calc GR . . . .
C50 C 0.2285(3) 0.1749(2) 0.43274(19) 0.0563(11) Uani 1 1 d . . . . .
H50A H 0.2252 0.2246 0.4483 0.084 Uiso 1 1 calc GR . . . .
H50B H 0.2787 0.1685 0.4035 0.084 Uiso 1 1 calc GR . . . .
H50C H 0.2562 0.1589 0.4710 0.084 Uiso 1 1 calc GR . . . .
C58 C 0.4823(4) 0.06497(19) 0.40301(17) 0.0564(11) Uani 1 1 d . . . . .
H58A H 0.4673 0.0763 0.4469 0.085 Uiso 1 1 calc GR . . . .
H58B H 0.4521 0.0961 0.3792 0.085 Uiso 1 1 calc GR . . . .
H58C H 0.5628 0.0711 0.4082 0.085 Uiso 1 1 calc GR . . . .
C59 C 0.4712(4) -0.06056(19) 0.39985(16) 0.0473(9) Uani 1 1 d . . . . .
H59A H 0.5515 -0.0560 0.4049 0.071 Uiso 1 1 calc GR . . . .
H59B H 0.4337 -0.1087 0.3742 0.071 Uiso 1 1 calc GR . . . .
H59C H 0.4564 -0.0490 0.4438 0.071 Uiso 1 1 calc GR . . . .
C64 C 0.3340(3) 0.35338(19) 0.39642(19) 0.0465(9) Uani 1 1 d . . . . .
H64 H 0.2636 0.3286 0.3952 0.056 Uiso 1 1 calc R . . . .
C17 C 0.6666(3) 0.59713(17) 0.2275(2) 0.0472(9) Uani 1 1 d . . . . .
H17A H 0.6668 0.6243 0.2724 0.071 Uiso 1 1 calc GR . . . .
H17B H 0.6189 0.6135 0.1950 0.071 Uiso 1 1 calc GR . . . .
H17C H 0.7425 0.6031 0.2222 0.071 Uiso 1 1 calc GR . . . .
C63 C 0.3518(3) 0.36513(18) 0.34011(18) 0.0462(9) Uani 1 1 d . . . . .
H63 H 0.2951 0.3482 0.2996 0.055 Uiso 1 1 calc R . . . .
C66 C 0.5204(3) 0.41410(17) 0.45973(17) 0.0459(9) Uani 1 1 d . . . . .
C46 C 0.0358(3) 0.11286(18) 0.09181(16) 0.0411(8) Uani 1 1 d . . . . .
H46A H 0.0325 0.0774 0.0501 0.062 Uiso 1 1 calc GR . . . .
H46B H 0.1101 0.1427 0.1091 0.062 Uiso 1 1 calc GR . . . .
H46C H -0.0198 0.1415 0.0838 0.062 Uiso 1 1 calc GR . . . .
C25 C 0.3176(3) 0.13732(18) -0.08485(15) 0.0384(8) Uani 1 1 d . . . . .
H25A H 0.3243 0.0886 -0.0900 0.058 Uiso 1 1 calc GR . . . .
H25B H 0.3702 0.1584 -0.1050 0.058 Uiso 1 1 calc GR . . . .
H25C H 0.2417 0.1390 -0.1069 0.058 Uiso 1 1 calc GR . . . .
C16 C 0.6958(3) 0.49244(19) 0.26547(17) 0.0412(8) Uani 1 1 d . . . . .
H16A H 0.7727 0.5012 0.2622 0.062 Uiso 1 1 calc GR . . . .
H16B H 0.6695 0.4421 0.2552 0.062 Uiso 1 1 calc GR . . . .
H16C H 0.6925 0.5164 0.3106 0.062 Uiso 1 1 calc GR . . . .
C61 C 0.2860(3) -0.01496(17) 0.07589(15) 0.0444(9) Uani 1 1 d . . . . .
H61A H 0.3489 -0.0231 0.0567 0.067 Uiso 1 1 calc GR . . . .
H61B H 0.3024 0.0327 0.1064 0.067 Uiso 1 1 calc GR . . . .
H61C H 0.2191 -0.0211 0.0403 0.067 Uiso 1 1 calc GR . . . .
C67 C 0.5375(3) 0.42639(16) 0.39997(18) 0.0421(8) Uani 1 1 d . . . . .
H67 H 0.6069 0.4513 0.4000 0.050 Uiso 1 1 calc R . . . .
C108 C 0.3866(3) 0.7004(2) 0.18073(17) 0.0433(9) Uani 1 1 d . . . . .
C68 C 0.4528(3) 0.40184(16) 0.34298(16) 0.0384(8) Uani 1 1 d . . . . .
H68 H 0.4648 0.4107 0.3038 0.046 Uiso 1 1 calc R . . . .
C65 C 0.4161(3) 0.37673(17) 0.45501(16) 0.0371(8) Uani 1 1 d . . . . .
H65 H 0.4014 0.3672 0.4933 0.045 Uiso 1 1 calc R . . . .
C62 C 0.2437(3) -0.14218(17) 0.06822(15) 0.0397(8) Uani 1 1 d . . . . .
H62A H 0.1808 -0.1487 0.0300 0.060 Uiso 1 1 calc GR . . . .
H62B H 0.2257 -0.1746 0.0926 0.060 Uiso 1 1 calc GR . . . .
H62C H 0.3097 -0.1515 0.0527 0.060 Uiso 1 1 calc GR . . . .
C54 C 0.5596(3) -0.04886(18) 0.21880(16) 0.0377(8) Uani 1 1 d . . . . .
H54 H 0.6313 -0.0523 0.2121 0.045 Uiso 1 1 calc R . . . .
C29 C 0.7885(3) 0.32263(16) 0.18645(15) 0.0388(8) Uani 1 1 d . . . . .
H29A H 0.8264 0.2859 0.1965 0.058 Uiso 1 1 calc GR . . . .
H29B H 0.7271 0.3263 0.2078 0.058 Uiso 1 1 calc GR . . . .
H29C H 0.8413 0.3674 0.2032 0.058 Uiso 1 1 calc GR . . . .
C47 C -0.1045(3) 0.03231(17) 0.11764(15) 0.0381(8) Uani 1 1 d . . . . .
H47A H -0.1593 0.0623 0.1130 0.057 Uiso 1 1 calc GR . . . .
H47B H -0.1174 0.0078 0.1495 0.057 Uiso 1 1 calc GR . . . .
H47C H -0.1121 -0.0019 0.0745 0.057 Uiso 1 1 calc GR . . . .
C53 C 0.4703(3) -0.05921(17) 0.16525(15) 0.0337(7) Uani 1 1 d . . . . .
H53 H 0.4812 -0.0694 0.1218 0.040 Uiso 1 1 calc R . . . .
C55 C 0.5450(3) -0.03349(17) 0.28212(15) 0.0351(7) Uani 1 1 d . . . . .
H55 H 0.6072 -0.0261 0.3187 0.042 Uiso 1 1 calc R . . . .
C28 C 0.8362(3) 0.29737(16) 0.07671(18) 0.0380(8) Uani 1 1 d . . . . .
H28A H 0.8935 0.3401 0.0957 0.057 Uiso 1 1 calc GR . . . .
H28B H 0.8063 0.2900 0.0292 0.057 Uiso 1 1 calc GR . . . .
H28C H 0.8688 0.2574 0.0829 0.057 Uiso 1 1 calc GR . . . .
C92 C 0.0827(3) 0.46084(16) 0.34891(16) 0.0338(7) Uani 1 1 d . . . . .
C31 C 0.1222(3) 0.42683(17) 0.09526(15) 0.0328(7) Uani 1 1 d . . . . .
H31A H 0.0659 0.3925 0.0582 0.049 Uiso 1 1 calc GR . . . .
H31B H 0.1529 0.4648 0.0801 0.049 Uiso 1 1 calc GR . . . .
H31C H 0.0880 0.4459 0.1312 0.049 Uiso 1 1 calc GR . . . .
C57 C 0.4275(3) -0.01075(16) 0.36365(13) 0.0305(7) Uani 1 1 d . . . . .
H57 H 0.3460 -0.0156 0.3605 0.037 Uiso 1 1 calc R . . . .
C41 C 0.0447(3) 0.21857(15) 0.33713(14) 0.0313(7) Uani 1 1 d . . . . .
H41 H 0.0494 0.2496 0.3796 0.038 Uiso 1 1 calc R . . . .
C32 C 0.1696(3) 0.33183(15) 0.14470(15) 0.0312(7) Uani 1 1 d . . . . .
H32A H 0.1374 0.3507 0.1816 0.047 Uiso 1 1 calc GR . . . .
H32B H 0.2300 0.3089 0.1597 0.047 Uiso 1 1 calc GR . . . .
H32C H 0.1121 0.2977 0.1081 0.047 Uiso 1 1 calc GR . . . .
C42 C 0.0121(3) 0.23927(15) 0.28135(15) 0.0322(7) Uani 1 1 d . . . . .
H42 H -0.0044 0.2845 0.2858 0.039 Uiso 1 1 calc R . . . .
C26 C 0.2596(3) 0.14949(16) 0.02179(15) 0.0316(7) Uani 1 1 d . . . . .
H26A H 0.1848 0.1532 -0.0003 0.047 Uiso 1 1 calc GR . . . .
H26B H 0.2780 0.1767 0.0689 0.047 Uiso 1 1 calc GR . . . .
H26C H 0.2620 0.1004 0.0178 0.047 Uiso 1 1 calc GR . . . .
C100 C -0.2190(3) 0.84958(17) 0.33267(17) 0.0367(7) Uani 1 1 d . U . . .
C84 C -0.0649(3) 0.73956(15) 0.07553(14) 0.0315(7) Uani 1 1 d . . . . .
C21 C 0.5982(3) 0.11488(14) 0.06505(15) 0.0289(7) Uani 1 1 d . . . . .
H21 H 0.6164 0.0723 0.0705 0.035 Uiso 1 1 calc R . . . .
C48 C 0.1135(3) 0.13306(15) 0.39487(13) 0.0284(7) Uani 1 1 d . . . . .
H48 H 0.1190 0.0826 0.3810 0.034 Uiso 1 1 calc R . . . .
C22 C 0.4920(3) 0.11598(14) 0.03155(15) 0.0276(7) Uani 1 1 d . . . . .
H22 H 0.4384 0.0736 0.0129 0.033 Uiso 1 1 calc R . . . .
C60 C 0.2668(3) -0.06717(16) 0.11388(13) 0.0294(7) Uani 1 1 d . . . . .
H60 H 0.1994 -0.0597 0.1305 0.035 Uiso 1 1 calc R . . . .
C43 C 0.0033(2) 0.19423(14) 0.21900(14) 0.0259(6) Uani 1 1 d . . . . .
H43 H -0.0195 0.2089 0.1809 0.031 Uiso 1 1 calc R . . . .
C20 C 0.6779(3) 0.17549(14) 0.09059(14) 0.0260(6) Uani 1 1 d . . . . .
H20 H 0.7512 0.1742 0.1129 0.031 Uiso 1 1 calc R . . . .
C91 C -0.1514(3) 0.61563(15) 0.45159(14) 0.0283(7) Uani 1 1 d . . . . .
C83 C -0.1762(3) 0.50071(14) 0.08751(14) 0.0292(7) Uani 1 1 d . . . . .
C103 C 0.3531(2) 0.70797(15) 0.24456(14) 0.0255(6) Uani 1 1 d . . . . .
C104 C 0.4336(2) 0.72377(14) 0.30381(14) 0.0241(6) Uani 1 1 d . . . . .
H104 H 0.5105 0.7320 0.3054 0.029 Uiso 1 1 calc R . . . .
C56 C 0.4412(2) -0.02868(15) 0.29331(13) 0.0246(6) Uani 1 1 d . . . . .
C27 C 0.7427(2) 0.30449(14) 0.11143(14) 0.0245(6) Uani 1 1 d . . . . .
H27 H 0.7085 0.3440 0.1024 0.029 Uiso 1 1 calc R . . . .
C13 C 0.4727(2) 0.54606(13) 0.27511(13) 0.0237(6) Uani 1 1 d . . . . .
H13 H 0.5280 0.5807 0.3095 0.028 Uiso 1 1 calc R . . . .
C95 C -0.1008(2) 0.84141(14) 0.35132(13) 0.0218(6) Uani 1 1 d . . . . .
C24 C 0.3438(2) 0.17785(14) -0.01093(14) 0.0251(6) Uani 1 1 d . . . . .
H24 H 0.3377 0.2274 -0.0073 0.030 Uiso 1 1 calc R . . . .
C15 C 0.6221(2) 0.51986(14) 0.21617(14) 0.0247(6) Uani 1 1 d . . . . .
H15 H 0.6247 0.4933 0.1705 0.030 Uiso 1 1 calc R . . . .
C12 C 0.3649(2) 0.53553(14) 0.28048(14) 0.0247(6) Uani 1 1 d . . . . .
H12 H 0.3464 0.5628 0.3184 0.030 Uiso 1 1 calc R . . . .
C30 C 0.2156(2) 0.39140(14) 0.12075(14) 0.0245(6) Uani 1 1 d . . . . .
H30 H 0.2469 0.3707 0.0828 0.029 Uiso 1 1 calc R . . . .
C36 C 0.0587(2) -0.08318(13) 0.25855(13) 0.0221(6) Uani 1 1 d . . . . .
H36 H 0.0094 -0.1222 0.2599 0.027 Uiso 1 1 calc R . . . .
C45 C 0.0119(2) 0.07695(14) 0.14241(13) 0.0239(6) Uani 1 1 d . . . . .
H45 H 0.0657 0.0449 0.1465 0.029 Uiso 1 1 calc R . . . .
C52 C 0.3644(2) -0.05499(14) 0.17384(13) 0.0238(6) Uani 1 1 d . . . . .
C102 C 0.2407(2) 0.69741(14) 0.24279(13) 0.0214(6) Uani 1 1 d . . . . .
H102 H 0.1877 0.6867 0.2012 0.026 Uiso 1 1 calc R . . . .
C40 C 0.0711(2) 0.15267(14) 0.33211(13) 0.0220(6) Uani 1 1 d . . . . .
C107 C 0.4849(2) 0.74400(15) 0.42499(14) 0.0257(6) Uani 1 1 d . . . . .
C23 C 0.4620(2) 0.17813(13) 0.02464(13) 0.0225(6) Uani 1 1 d . . . . .
C87 C 0.0414(2) 0.52815(14) 0.36157(13) 0.0228(6) Uani 1 1 d . . . . .
C11 C 0.2839(2) 0.48538(14) 0.23083(14) 0.0240(6) Uani 1 1 d . . . . .
H11 H 0.2097 0.4786 0.2349 0.029 Uiso 1 1 calc R . . . .
C81 C -0.1165(2) 0.57494(13) 0.12140(13) 0.0206(6) Uani 1 1 d . . . . .
C80 C -0.1220(2) 0.62100(14) 0.08444(13) 0.0221(6) Uani 1 1 d . . . . .
H80 H -0.1622 0.6060 0.0390 0.027 Uiso 1 1 calc R . . . .
C96 C -0.0223(2) 0.89606(14) 0.39890(13) 0.0229(6) Uani 1 1 d . . . . .
H96 H -0.0432 0.9379 0.4206 0.027 Uiso 1 1 calc R . . . .
C10 C 0.3089(2) 0.44458(13) 0.17479(13) 0.0211(6) Uani 1 1 d . . . . .
C79 C -0.0668(2) 0.68972(13) 0.11565(13) 0.0209(6) Uani 1 1 d . . . . .
C6 C 0.4714(2) 0.39666(14) -0.00167(13) 0.0218(6) Uani 1 1 d . . . . .
H6 H 0.4671 0.4129 -0.0392 0.026 Uiso 1 1 calc R . . . .
C94 C -0.0695(2) 0.78028(13) 0.31990(13) 0.0194(6) Uani 1 1 d . . . . .
H94 H -0.1249 0.7437 0.2877 0.023 Uiso 1 1 calc R . . . .
C88 C -0.0327(2) 0.53978(14) 0.40074(12) 0.0217(6) Uani 1 1 d . . . . .
H88 H -0.0556 0.5064 0.4212 0.026 Uiso 1 1 calc R . . . .
C86 C 0.0755(2) 0.57752(13) 0.33213(13) 0.0195(6) Uani 1 1 d . . . . .
H86 H 0.1274 0.5684 0.3063 0.023 Uiso 1 1 calc R . . . .
C5 C 0.5056(2) 0.33410(13) -0.00291(13) 0.0212(6) Uani 1 1 d . . . . .
H5 H 0.5257 0.3085 -0.0409 0.025 Uiso 1 1 calc R . . . .
C19 C 0.6523(2) 0.23885(13) 0.08415(13) 0.0206(6) Uani 1 1 d . . . . .
C1 C 0.3279(2) 0.13207(13) 0.24448(13) 0.0200(6) Uani 1 1 d . . . . .
C37 C 0.0239(2) -0.01994(13) 0.26404(12) 0.0198(6) Uani 1 1 d . . . . .
H37 H -0.0486 -0.0161 0.2691 0.024 Uiso 1 1 calc R . . . .
C51 C 0.3501(2) -0.03977(13) 0.23870(13) 0.0191(6) Uani 1 1 d . . . . .
C35 C 0.1636(2) -0.09041(13) 0.25114(12) 0.0207(6) Uani 1 1 d . . . . .
H35 H 0.1857 -0.1341 0.2476 0.025 Uiso 1 1 calc R . . . .
C44 C 0.0274(2) 0.12763(13) 0.21139(13) 0.0190(5) Uani 1 1 d . . . . .
C82 C -0.0585(2) 0.59644(13) 0.18802(12) 0.0179(5) Uani 1 1 d . . . . .
H82 H -0.0558 0.5632 0.2117 0.022 Uiso 1 1 calc R . . . .
C2 C 0.4646(2) 0.28356(13) 0.19001(12) 0.0186(6) Uani 1 1 d . . . . .
C7 C 0.4433(2) 0.43590(13) 0.05338(13) 0.0197(6) Uani 1 1 d . . . . .
H7 H 0.4207 0.4789 0.0533 0.024 Uiso 1 1 calc R . . . .
C90 C -0.0388(2) 0.65024(13) 0.37920(12) 0.0184(5) Uani 1 1 d . . . . .
H90 H -0.0677 0.6920 0.3860 0.022 Uiso 1 1 calc R . . . .
C14 C 0.5021(2) 0.50665(13) 0.21986(13) 0.0202(6) Uani 1 1 d . . . . .
C105 C 0.3982(2) 0.72718(13) 0.36111(13) 0.0193(6) Uani 1 1 d . . . . .
C85 C 0.0359(2) 0.64043(13) 0.33933(12) 0.0166(5) Uani 1 1 d . . . . .
C18 C 0.5435(2) 0.24013(13) 0.05196(12) 0.0183(5) Uani 1 1 d . . . . .
C97 C 0.0867(2) 0.88780(13) 0.41372(12) 0.0187(6) Uani 1 1 d . . . . .
C39 C 0.0619(2) 0.10758(13) 0.26855(12) 0.0173(5) Uani 1 1 d . . . . .
C106 C 0.2860(2) 0.71590(12) 0.35887(12) 0.0179(5) Uani 1 1 d . . . . .
H106 H 0.2648 0.7176 0.3988 0.021 Uiso 1 1 calc R . . . .
C78 C -0.0102(2) 0.71132(13) 0.18236(12) 0.0182(5) Uani 1 1 d . . . . .
H78 H 0.0257 0.7589 0.2026 0.022 Uiso 1 1 calc R . . . .
C89 C -0.0723(2) 0.60140(13) 0.40911(12) 0.0192(6) Uani 1 1 d . . . . .
C77 C -0.0040(2) 0.66592(13) 0.22118(12) 0.0162(5) Uani 1 1 d . . . . .
C9 C 0.4189(2) 0.45529(12) 0.16963(12) 0.0174(5) Uani 1 1 d . . . . .
C4 C 0.5108(2) 0.30837(13) 0.05086(12) 0.0169(5) Uani 1 1 d . . . . .
C99 C 0.1727(2) 0.94619(14) 0.46489(13) 0.0247(6) Uani 1 1 d . U . . .
C34 C 0.2372(2) -0.03423(13) 0.24878(11) 0.0165(5) Uani 1 1 d . . . . .
C101 C 0.2022(2) 0.70193(12) 0.29956(12) 0.0162(5) Uani 1 1 d . . . . .
C98 C 0.1179(2) 0.82671(13) 0.38153(12) 0.0169(5) Uani 1 1 d . . . . .
H98 H 0.1939 0.8231 0.3923 0.020 Uiso 1 1 calc R . . . .
C3 C 0.4796(2) 0.34866(13) 0.10559(12) 0.0159(5) Uani 1 1 d . . . . .
C8 C 0.4479(2) 0.41289(12) 0.10918(12) 0.0164(5) Uani 1 1 d . . . . .
C33 C 0.1998(2) 0.02886(12) 0.25450(11) 0.0158(5) Uani 1 1 d . . . . .
C93 C 0.0409(2) 0.77062(13) 0.33391(12) 0.0160(5) Uani 1 1 d . . . . .
C38 C 0.0947(2) 0.03798(12) 0.26217(12) 0.0164(5) Uani 1 1 d . . . . .
B1 B 0.0701(3) 0.69451(14) 0.29878(14) 0.0163(6) Uani 1 1 d . . . . .
F22B F 0.2674(9) 0.9556(6) 0.4528(5) 0.041(3) Uani 0.201(7) 1 d . U P A 2
F1A F 0.1959(9) 0.9349(5) 0.5234(4) 0.046(3) Uani 0.231(7) 1 d . U P A 2
F23B F 0.1364(8) 1.0059(4) 0.4796(6) 0.050(3) Uani 0.259(10) 1 d . U P A 2
F21 F -0.2557(4) 0.8793(3) 0.3842(2) 0.0709(15) Uani 0.693(8) 1 d . U P C 1
F19 F -0.2903(3) 0.7918(2) 0.2994(3) 0.0670(15) Uani 0.693(8) 1 d . U P C 1
F20 F -0.2301(4) 0.8914(4) 0.2938(4) 0.0943(19) Uani 0.693(8) 1 d . U P C 1
F20A F -0.2564(7) 0.8408(7) 0.2702(4) 0.064(3) Uani 0.307(8) 1 d . U P C 2
F19A F -0.2854(8) 0.7975(6) 0.3429(8) 0.075(3) Uani 0.307(8) 1 d . U P C 2
F21A F -0.2384(9) 0.9072(5) 0.3626(6) 0.061(3) Uani 0.307(8) 1 d . U P C 2
C72A C 0.7556(14) 0.2043(7) 0.3527(7) 0.0454(11) Uani 0.326(4) 1 d . U P B 2
C76A C 0.7391(14) 0.1328(7) 0.3141(8) 0.072(4) Uani 0.326(4) 1 d . U P B 2
H76D H 0.8055 0.1244 0.2987 0.107 Uiso 0.326(4) 1 calc GR . P B 2
H76E H 0.6748 0.1222 0.2758 0.107 Uiso 0.326(4) 1 calc GR . P B 2
H76F H 0.7255 0.1027 0.3414 0.107 Uiso 0.326(4) 1 calc GR . P B 2
C71A C 0.7503(11) 0.2585(6) 0.3217(7) 0.041(3) Uani 0.326(4) 1 d . U P B 2
H71A H 0.7323 0.2465 0.2746 0.049 Uiso 0.326(4) 1 calc R . P B 2
C73A C 0.7862(11) 0.2313(8) 0.4258(7) 0.0532(12) Uani 0.326(4) 1 d . U P B 2
H73A H 0.7926 0.1989 0.4504 0.064 Uiso 0.326(4) 1 calc R . P B 2
C74A C 0.8051(15) 0.2986(8) 0.4586(7) 0.0525(10) Uani 0.326(4) 1 d . U P B 2
H74A H 0.8275 0.3118 0.5057 0.063 Uiso 0.326(4) 1 calc R . P B 2
C75A C 0.7949(12) 0.3503(8) 0.4300(6) 0.0509(12) Uani 0.326(4) 1 d . U P B 2
H75A H 0.8032 0.3977 0.4555 0.061 Uiso 0.326(4) 1 calc R . P B 2
C70A C 0.7715(9) 0.3293(6) 0.3601(5) 0.039(2) Uani 0.326(4) 1 d . U P B 2
H70A H 0.7698 0.3641 0.3382 0.047 Uiso 0.326(4) 1 calc R . 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
Tl1 Pd1 2.7770(2) . ?
Pd1 C1 1.960(3) . ?
Pd1 C2 1.969(3) . ?
F24 C99 1.309(4) . ?
F24B C99 1.322(4) . ?
F22 C99 1.327(4) . ?
F8 C108 1.344(5) . ?
F7 C108 1.299(4) . ?
F9 C108 1.312(4) . ?
F14 C92 1.311(4) . ?
F10 C107 1.331(3) . ?
F12 C107 1.327(3) . ?
F17 C91 1.329(4) . ?
F5 C83 1.335(4) . ?
F2AA C84 1.340(4) . ?
F13 C92 1.325(4) . ?
F15 C92 1.354(4) . ?
F4 C83 1.329(4) . ?
F18 C91 1.336(3) . ?
F11 C107 1.325(3) . ?
F6 C83 1.330(3) . ?
F16 C91 1.327(3) . ?
F1AA C84 1.333(3) . ?
F0AA C84 1.336(3) . ?
N1 C1 1.153(3) . ?
N1 C33 1.406(3) . ?
N2 C2 1.157(3) . ?
N2 C3 1.410(3) . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C76 C72 1.536(7) . ?
C74 H74 0.9500 . ?
C74 C75 1.3900 . ?
C74 C73 1.3900 . ?
C75 H75 0.9500 . ?
C75 C70 1.3900 . ?
C70 H70 0.9500 . ?
C70 C71 1.3900 . ?
C71 H71 0.9500 . ?
C71 C72 1.3900 . ?
C72 C73 1.3900 . ?
C73 H73 0.9500 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C49 C48 1.520(5) . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C69 C66 1.483(5) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C50 C48 1.511(5) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C58 C57 1.527(5) . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C59 C57 1.522(4) . ?
C64 H64 0.9500 . ?
C64 C63 1.361(5) . ?
C64 C65 1.375(5) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C17 C15 1.528(4) . ?
C63 H63 0.9500 . ?
C63 C68 1.366(5) . ?
C66 C67 1.435(5) . ?
C66 C65 1.395(5) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C46 C45 1.527(4) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C25 C24 1.531(4) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C16 C15 1.527(4) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C61 C60 1.530(4) . ?
C67 H67 0.9500 . ?
C67 C68 1.369(5) . ?
C108 C103 1.503(4) . ?
C68 H68 0.9500 . ?
C65 H65 0.9500 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C62 C60 1.526(4) . ?
C54 H54 0.9500 . ?
C54 C53 1.378(4) . ?
C54 C55 1.379(4) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C29 C27 1.526(4) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C47 C45 1.520(4) . ?
C53 H53 0.9500 . ?
C53 C52 1.391(4) . ?
C55 H55 0.9500 . ?
C55 C56 1.386(4) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C28 C27 1.525(4) . ?
C92 C87 1.498(4) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C31 C30 1.531(4) . ?
C57 H57 1.0000 . ?
C57 C56 1.520(4) . ?
C41 H41 0.9500 . ?
C41 C42 1.381(4) . ?
C41 C40 1.398(4) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C32 C30 1.531(4) . ?
C42 H42 0.9500 . ?
C42 C43 1.384(4) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C26 C24 1.527(4) . ?
C100 C95 1.495(4) . ?
C100 F21 1.322(5) . ?
C100 F19 1.302(5) . ?
C100 F20 1.344(5) . ?
C100 F20A 1.288(9) . ?
C100 F19A 1.356(10) . ?
C100 F21A 1.255(9) . ?
C84 C79 1.500(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.381(4) . ?
C21 C20 1.379(4) . ?
C48 H48 1.0000 . ?
C48 C40 1.524(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.395(4) . ?
C60 H60 1.0000 . ?
C60 C52 1.523(4) . ?
C43 H43 0.9500 . ?
C43 C44 1.394(4) . ?
C20 H20 0.9500 . ?
C20 C19 1.397(4) . ?
C91 C89 1.495(4) . ?
C83 C81 1.499(4) . ?
C103 C104 1.383(4) . ?
C103 C102 1.391(4) . ?
C104 H104 0.9500 . ?
C104 C105 1.392(4) . ?
C56 C51 1.404(4) . ?
C27 H27 1.0000 . ?
C27 C19 1.520(4) . ?
C13 H13 0.9500 . ?
C13 C12 1.377(4) . ?
C13 C14 1.398(4) . ?
C95 C96 1.390(4) . ?
C95 C94 1.391(4) . ?
C24 H24 1.0000 . ?
C24 C23 1.517(4) . ?
C15 H15 1.0000 . ?
C15 C14 1.519(4) . ?
C12 H12 0.9500 . ?
C12 C11 1.381(4) . ?
C30 H30 1.0000 . ?
C30 C10 1.522(4) . ?
C36 H36 0.9500 . ?
C36 C37 1.389(4) . ?
C36 C35 1.381(4) . ?
C45 H45 1.0000 . ?
C45 C44 1.524(4) . ?
C52 C51 1.410(4) . ?
C102 H102 0.9500 . ?
C102 C101 1.398(4) . ?
C40 C39 1.404(4) . ?
C107 C105 1.490(4) . ?
C23 C18 1.410(4) . ?
C87 C88 1.387(4) . ?
C87 C86 1.393(4) . ?
C11 H11 0.9500 . ?
C11 C10 1.394(4) . ?
C81 C80 1.382(4) . ?
C81 C82 1.390(4) . ?
C80 H80 0.9500 . ?
C80 C79 1.387(4) . ?
C96 H96 0.9500 . ?
C96 C97 1.379(4) . ?
C10 C9 1.403(4) . ?
C79 C78 1.387(4) . ?
C6 H6 0.9500 . ?
C6 C5 1.384(4) . ?
C6 C7 1.385(4) . ?
C94 H94 0.9500 . ?
C94 C93 1.403(4) . ?
C88 H88 0.9500 . ?
C88 C89 1.383(4) . ?
C86 H86 0.9500 . ?
C86 C85 1.408(4) . ?
C5 H5 0.9500 . ?
C5 C4 1.390(4) . ?
C19 C18 1.402(4) . ?
C37 H37 0.9500 . ?
C37 C38 1.394(4) . ?
C51 C34 1.493(4) . ?
C35 H35 0.9500 . ?
C35 C34 1.391(4) . ?
C44 C39 1.403(4) . ?
C82 H82 0.9500 . ?
C82 C77 1.403(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.400(4) . ?
C90 H90 0.9500 . ?
C90 C85 1.402(4) . ?
C90 C89 1.389(4) . ?
C14 C9 1.410(4) . ?
C105 C106 1.386(4) . ?
C85 B1 1.647(4) . ?
C18 C4 1.496(4) . ?
C97 C99 1.501(4) . ?
C97 C98 1.395(4) . ?
C39 C38 1.498(3) . ?
C106 H106 0.9500 . ?
C106 C101 1.410(4) . ?
C78 H78 0.9500 . ?
C78 C77 1.402(4) . ?
C77 B1 1.642(4) . ?
C9 C8 1.504(3) . ?
C4 C3 1.408(3) . ?
C99 F22B 1.273(10) . ?
C99 F1A 1.326(9) . ?
C99 F23B 1.330(8) . ?
C34 C33 1.400(3) . ?
C101 B1 1.641(4) . ?
C98 H98 0.9500 . ?
C98 C93 1.398(4) . ?
C3 C8 1.396(4) . ?
C33 C38 1.394(4) . ?
C93 B1 1.650(4) . ?
C72A C76A 1.427(19) . ?
C72A C71A 1.434(18) . ?
C72A C73A 1.47(2) . ?
C76A H76D 0.9800 . ?
C76A H76E 0.9800 . ?
C76A H76F 0.9800 . ?
C71A H71A 0.9500 . ?
C71A C70A 1.410(16) . ?
C73A H73A 0.9500 . ?
C73A C74A 1.320(19) . ?
C74A H74A 0.9500 . ?
C74A C75A 1.360(19) . ?
C75A H75A 0.9500 . ?
C75A C70A 1.408(16) . ?
C70A H70A 0.9500 . ?

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
C1 Pd1 Tl1 88.34(7) . . ?
C1 Pd1 C2 166.48(11) . . ?
C2 Pd1 Tl1 104.32(7) . . ?
C1 N1 C33 176.2(2) . . ?
C2 N2 C3 165.9(2) . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C72 C76 H76A 109.5 . . ?
C72 C76 H76B 109.5 . . ?
C72 C76 H76C 109.5 . . ?
C75 C74 H74 120.0 . . ?
C75 C74 C73 120.0 . . ?
C73 C74 H74 120.0 . . ?
C74 C75 H75 120.0 . . ?
C74 C75 C70 120.0 . . ?
C70 C75 H75 120.0 . . ?
C75 C70 H70 120.0 . . ?
C71 C70 C75 120.0 . . ?
C71 C70 H70 120.0 . . ?
C70 C71 H71 120.0 . . ?
C70 C71 C72 120.0 . . ?
C72 C71 H71 120.0 . . ?
C71 C72 C76 121.6(4) . . ?
C73 C72 C76 118.4(4) . . ?
C73 C72 C71 120.0 . . ?
C74 C73 H73 120.0 . . ?
C72 C73 C74 120.0 . . ?
C72 C73 H73 120.0 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C66 C69 H69A 109.5 . . ?
C66 C69 H69B 109.5 . . ?
C66 C69 H69C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C48 C50 H50A 109.5 . . ?
C48 C50 H50B 109.5 . . ?
C48 C50 H50C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
C63 C64 H64 119.4 . . ?
C63 C64 C65 121.1(4) . . ?
C65 C64 H64 119.4 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
C64 C63 H63 120.7 . . ?
C64 C63 C68 118.7(4) . . ?
C68 C63 H63 120.7 . . ?
C67 C66 C69 120.4(4) . . ?
C65 C66 C69 123.2(4) . . ?
C65 C66 C67 116.3(3) . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
C66 C67 H67 120.3 . . ?
C68 C67 C66 119.4(3) . . ?
C68 C67 H67 120.3 . . ?
F8 C108 C103 111.5(3) . . ?
F7 C108 F8 104.5(3) . . ?
F7 C108 F9 108.9(3) . . ?
F7 C108 C103 113.6(3) . . ?
F9 C108 F8 103.8(3) . . ?
F9 C108 C103 113.7(3) . . ?
C63 C68 C67 122.7(3) . . ?
C63 C68 H68 118.7 . . ?
C67 C68 H68 118.7 . . ?
C64 C65 C66 121.8(3) . . ?
C64 C65 H65 119.1 . . ?
C66 C65 H65 119.1 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C60 C62 H62A 109.5 . . ?
C60 C62 H62B 109.5 . . ?
C60 C62 H62C 109.5 . . ?
C53 C54 H54 120.0 . . ?
C53 C54 C55 120.1(3) . . ?
C55 C54 H54 120.0 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
C54 C53 H53 119.5 . . ?
C54 C53 C52 121.0(3) . . ?
C52 C53 H53 119.5 . . ?
C54 C55 H55 119.4 . . ?
C54 C55 C56 121.2(3) . . ?
C56 C55 H55 119.4 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
F14 C92 F13 108.1(3) . . ?
F14 C92 F15 106.7(3) . . ?
F14 C92 C87 113.9(3) . . ?
F13 C92 F15 103.5(3) . . ?
F13 C92 C87 112.3(3) . . ?
F15 C92 C87 111.7(3) . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
C58 C57 H57 107.5 . . ?
C59 C57 C58 110.9(3) . . ?
C59 C57 H57 107.5 . . ?
C56 C57 C58 111.1(3) . . ?
C56 C57 C59 112.2(3) . . ?
C56 C57 H57 107.5 . . ?
C42 C41 H41 119.4 . . ?
C42 C41 C40 121.1(3) . . ?
C40 C41 H41 119.4 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
C41 C42 H42 119.9 . . ?
C41 C42 C43 120.2(3) . . ?
C43 C42 H42 119.9 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
F21 C100 C95 113.4(3) . . ?
F21 C100 F20 105.3(4) . . ?
F19 C100 C95 115.0(3) . . ?
F19 C100 F21 106.4(4) . . ?
F19 C100 F20 105.6(4) . . ?
F20 C100 C95 110.4(3) . . ?
F20A C100 C95 113.3(5) . . ?
F20A C100 F19A 103.0(7) . . ?
F19A C100 C95 109.1(5) . . ?
F21A C100 C95 115.3(5) . . ?
F21A C100 F20A 106.3(7) . . ?
F21A C100 F19A 109.0(8) . . ?
F2AA C84 C79 111.9(3) . . ?
F1AA C84 F2AA 106.6(3) . . ?
F1AA C84 F0AA 107.0(3) . . ?
F1AA C84 C79 113.1(2) . . ?
F0AA C84 F2AA 105.2(2) . . ?
F0AA C84 C79 112.4(3) . . ?
C22 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
C20 C21 C22 120.1(3) . . ?
C49 C48 H48 107.7 . . ?
C49 C48 C40 112.1(3) . . ?
C50 C48 C49 110.4(3) . . ?
C50 C48 H48 107.7 . . ?
C50 C48 C40 111.0(3) . . ?
C40 C48 H48 107.7 . . ?
C21 C22 H22 119.4 . . ?
C21 C22 C23 121.2(3) . . ?
C23 C22 H22 119.4 . . ?
C61 C60 H60 107.8 . . ?
C62 C60 C61 110.9(2) . . ?
C62 C60 H60 107.8 . . ?
C52 C60 C61 111.4(3) . . ?
C52 C60 C62 111.0(2) . . ?
C52 C60 H60 107.8 . . ?
C42 C43 H43 119.6 . . ?
C42 C43 C44 120.9(3) . . ?
C44 C43 H43 119.6 . . ?
C21 C20 H20 119.6 . . ?
C21 C20 C19 120.8(3) . . ?
C19 C20 H20 119.6 . . ?
F17 C91 F18 105.8(3) . . ?
F17 C91 C89 113.1(2) . . ?
F18 C91 C89 112.9(2) . . ?
F16 C91 F17 106.2(2) . . ?
F16 C91 F18 105.6(2) . . ?
F16 C91 C89 112.7(3) . . ?
F5 C83 C81 112.2(2) . . ?
F4 C83 F5 106.5(2) . . ?
F4 C83 F6 106.5(2) . . ?
F4 C83 C81 112.9(2) . . ?
F6 C83 F5 105.4(3) . . ?
F6 C83 C81 112.8(2) . . ?
C104 C103 C108 120.0(3) . . ?
C104 C103 C102 120.9(3) . . ?
C102 C103 C108 119.1(3) . . ?
C103 C104 H104 121.1 . . ?
C103 C104 C105 117.7(3) . . ?
C105 C104 H104 121.1 . . ?
C55 C56 C57 120.2(3) . . ?
C55 C56 C51 118.7(3) . . ?
C51 C56 C57 121.1(3) . . ?
C29 C27 H27 107.8 . . ?
C28 C27 C29 110.6(3) . . ?
C28 C27 H27 107.8 . . ?
C19 C27 C29 111.3(2) . . ?
C19 C27 C28 111.3(2) . . ?
C19 C27 H27 107.8 . . ?
C12 C13 H13 119.5 . . ?
C12 C13 C14 121.1(3) . . ?
C14 C13 H13 119.5 . . ?
C96 C95 C100 119.4(2) . . ?
C96 C95 C94 120.5(3) . . ?
C94 C95 C100 120.1(3) . . ?
C25 C24 H24 107.6 . . ?
C26 C24 C25 111.3(2) . . ?
C26 C24 H24 107.6 . . ?
C23 C24 C25 111.1(2) . . ?
C23 C24 C26 111.5(2) . . ?
C23 C24 H24 107.6 . . ?
C17 C15 H15 107.8 . . ?
C16 C15 C17 110.7(3) . . ?
C16 C15 H15 107.8 . . ?
C14 C15 C17 112.0(2) . . ?
C14 C15 C16 110.7(2) . . ?
C14 C15 H15 107.8 . . ?
C13 C12 H12 120.0 . . ?
C13 C12 C11 120.0(3) . . ?
C11 C12 H12 120.0 . . ?
C31 C30 C32 110.5(2) . . ?
C31 C30 H30 107.9 . . ?
C32 C30 H30 107.9 . . ?
C10 C30 C31 110.8(2) . . ?
C10 C30 C32 111.8(2) . . ?
C10 C30 H30 107.9 . . ?
C37 C36 H36 119.4 . . ?
C35 C36 H36 119.4 . . ?
C35 C36 C37 121.2(2) . . ?
C46 C45 H45 107.5 . . ?
C47 C45 C46 110.4(3) . . ?
C47 C45 H45 107.5 . . ?
C47 C45 C44 110.2(2) . . ?
C44 C45 C46 113.5(2) . . ?
C44 C45 H45 107.5 . . ?
C53 C52 C60 120.1(2) . . ?
C53 C52 C51 118.6(3) . . ?
C51 C52 C60 121.3(3) . . ?
C103 C102 H102 118.6 . . ?
C103 C102 C101 122.9(3) . . ?
C101 C102 H102 118.6 . . ?
C41 C40 C48 119.8(2) . . ?
C41 C40 C39 118.1(2) . . ?
C39 C40 C48 122.0(2) . . ?
F10 C107 C105 112.6(2) . . ?
F12 C107 F10 105.3(3) . . ?
F12 C107 C105 114.1(2) . . ?
F11 C107 F10 104.9(3) . . ?
F11 C107 F12 106.0(2) . . ?
F11 C107 C105 113.1(2) . . ?
C22 C23 C24 119.9(2) . . ?
C22 C23 C18 118.4(3) . . ?
C18 C23 C24 121.7(2) . . ?
C88 C87 C92 119.8(2) . . ?
C88 C87 C86 120.8(2) . . ?
C86 C87 C92 119.4(3) . . ?
C12 C11 H11 119.4 . . ?
C12 C11 C10 121.2(3) . . ?
C10 C11 H11 119.4 . . ?
C80 C81 C83 117.8(2) . . ?
C80 C81 C82 121.4(2) . . ?
C82 C81 C83 120.7(2) . . ?
C81 C80 H80 121.0 . . ?
C81 C80 C79 118.0(2) . . ?
C79 C80 H80 121.0 . . ?
C95 C96 H96 120.9 . . ?
C97 C96 C95 118.1(2) . . ?
C97 C96 H96 120.9 . . ?
C11 C10 C30 118.9(2) . . ?
C11 C10 C9 118.6(2) . . ?
C9 C10 C30 122.4(2) . . ?
C80 C79 C84 119.0(2) . . ?
C80 C79 C78 120.5(2) . . ?
C78 C79 C84 120.4(2) . . ?
C5 C6 H6 119.4 . . ?
C5 C6 C7 121.1(2) . . ?
C7 C6 H6 119.4 . . ?
C95 C94 H94 118.7 . . ?
C95 C94 C93 122.5(2) . . ?
C93 C94 H94 118.7 . . ?
C87 C88 H88 121.0 . . ?
C89 C88 C87 118.0(2) . . ?
C89 C88 H88 121.0 . . ?
C87 C86 H86 118.8 . . ?
C87 C86 C85 122.4(3) . . ?
C85 C86 H86 118.8 . . ?
C6 C5 H5 119.6 . . ?
C6 C5 C4 120.7(2) . . ?
C4 C5 H5 119.6 . . ?
C20 C19 C27 119.6(3) . . ?
C20 C19 C18 118.9(3) . . ?
C18 C19 C27 121.5(2) . . ?
N1 C1 Pd1 174.5(2) . . ?
C36 C37 H37 119.8 . . ?
C36 C37 C38 120.5(3) . . ?
C38 C37 H37 119.8 . . ?
C56 C51 C52 120.5(3) . . ?
C56 C51 C34 120.3(2) . . ?
C52 C51 C34 119.2(2) . . ?
C36 C35 H35 119.7 . . ?
C36 C35 C34 120.6(2) . . ?
C34 C35 H35 119.7 . . ?
C43 C44 C45 120.6(2) . . ?
C43 C44 C39 118.4(2) . . ?
C39 C44 C45 121.0(2) . . ?
C81 C82 H82 119.1 . . ?
C81 C82 C77 121.8(2) . . ?
C77 C82 H82 119.1 . . ?
N2 C2 Pd1 165.5(2) . . ?
C6 C7 H7 119.7 . . ?
C6 C7 C8 120.7(2) . . ?
C8 C7 H7 119.7 . . ?
C85 C90 H90 118.7 . . ?
C89 C90 H90 118.7 . . ?
C89 C90 C85 122.7(2) . . ?
C13 C14 C15 119.3(2) . . ?
C13 C14 C9 118.5(3) . . ?
C9 C14 C15 122.3(2) . . ?
C104 C105 C107 117.8(3) . . ?
C106 C105 C104 121.0(2) . . ?
C106 C105 C107 121.1(2) . . ?
C86 C85 B1 120.9(2) . . ?
C90 C85 C86 115.1(2) . . ?
C90 C85 B1 123.8(2) . . ?
C23 C18 C4 119.4(2) . . ?
C19 C18 C23 120.6(2) . . ?
C19 C18 C4 119.9(2) . . ?
C96 C97 C99 119.0(2) . . ?
C96 C97 C98 121.1(2) . . ?
C98 C97 C99 119.9(3) . . ?
C40 C39 C38 119.0(2) . . ?
C44 C39 C40 121.4(2) . . ?
C44 C39 C38 119.6(2) . . ?
C105 C106 H106 118.8 . . ?
C105 C106 C101 122.4(2) . . ?
C101 C106 H106 118.8 . . ?
C79 C78 H78 118.6 . . ?
C79 C78 C77 122.8(2) . . ?
C77 C78 H78 118.6 . . ?
C88 C89 C91 119.2(2) . . ?
C88 C89 C90 121.0(2) . . ?
C90 C89 C91 119.8(2) . . ?
C82 C77 B1 124.5(2) . . ?
C78 C77 C82 115.5(2) . . ?
C78 C77 B1 119.8(2) . . ?
C10 C9 C14 120.6(2) . . ?
C10 C9 C8 119.8(2) . . ?
C14 C9 C8 119.6(2) . . ?
C5 C4 C18 123.5(2) . . ?
C5 C4 C3 116.9(2) . . ?
C3 C4 C18 119.5(2) . . ?
F24 C99 F24B 106.2(4) . . ?
F24 C99 F22 107.8(4) . . ?
F24 C99 C97 112.9(3) . . ?
F24B C99 F22 103.5(3) . . ?
F24B C99 C97 113.3(2) . . ?
F22 C99 C97 112.4(2) . . ?
F22B C99 C97 115.4(4) . . ?
F22B C99 F1A 103.3(9) . . ?
F22B C99 F23B 110.9(9) . . ?
F1A C99 C97 111.8(4) . . ?
F1A C99 F23B 101.6(9) . . ?
F23B C99 C97 112.6(4) . . ?
C35 C34 C51 122.8(2) . . ?
C35 C34 C33 117.0(2) . . ?
C33 C34 C51 120.2(2) . . ?
C102 C101 C106 115.0(2) . . ?
C102 C101 B1 123.3(2) . . ?
C106 C101 B1 121.7(2) . . ?
C97 C98 H98 118.9 . . ?
C97 C98 C93 122.2(3) . . ?
C93 C98 H98 118.9 . . ?
C4 C3 N2 116.9(2) . . ?
C8 C3 N2 119.3(2) . . ?
C8 C3 C4 123.8(2) . . ?
C7 C8 C9 121.3(2) . . ?
C3 C8 C7 116.8(2) . . ?
C3 C8 C9 121.9(2) . . ?
C34 C33 N1 117.9(2) . . ?
C38 C33 N1 118.2(2) . . ?
C38 C33 C34 123.9(2) . . ?
C94 C93 B1 119.7(2) . . ?
C98 C93 C94 115.6(2) . . ?
C98 C93 B1 124.6(2) . . ?
C37 C38 C39 122.7(2) . . ?
C33 C38 C37 116.9(2) . . ?
C33 C38 C39 120.4(2) . . ?
C85 B1 C93 107.8(2) . . ?
C77 B1 C85 110.3(2) . . ?
C77 B1 C93 108.0(2) . . ?
C101 B1 C85 110.9(2) . . ?
C101 B1 C77 108.4(2) . . ?
C101 B1 C93 111.4(2) . . ?
C76A C72A C71A 121.0(13) . . ?
C76A C72A C73A 125.8(14) . . ?
C71A C72A C73A 113.0(13) . . ?
C72A C76A H76D 109.5 . . ?
C72A C76A H76E 109.5 . . ?
C72A C76A H76F 109.5 . . ?
H76D C76A H76E 109.5 . . ?
H76D C76A H76F 109.5 . . ?
H76E C76A H76F 109.5 . . ?
C72A C71A H71A 119.6 . . ?
C70A C71A C72A 120.9(12) . . ?
C70A C71A H71A 119.6 . . ?
C72A C73A H73A 118.6 . . ?
C74A C73A C72A 122.8(13) . . ?
C74A C73A H73A 118.6 . . ?
C73A C74A H74A 117.6 . . ?
C73A C74A C75A 124.9(14) . . ?
C75A C74A H74A 117.6 . . ?
C74A C75A H75A 122.1 . . ?
C74A C75A C70A 115.9(13) . . ?
C70A C75A H75A 122.1 . . ?
C71A C70A H70A 118.8 . . ?
C75A C70A C71A 122.3(11) . . ?
C75A C70A H70A 118.8 . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_PLAT308_jfig260             
;
PROBLEM: Single Bonded Metal Atom (Unusual !) ...........        Tl1 Check 
RESPONSE: Talium has close-contacts/pi-bonding with Toluene molecules.
;
# end Validation Reply Form
####################################################################### 
# 
# 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 
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data_JFig666
_database_code_depnum_ccdc_archive 'CCDC 1414415'
_audit_update_record             
;
2015-07-22 deposited with the CCDC.
2015-09-17 downloaded from the CCDC.
;
_audit_creation_date             2015-07-20
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2014/6
_chemical_name_common            '[AgPt(CNArDipp2)2(C6H6)]2[u-AgOTf]2(OTf)'
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C138 H160 Ag4 F6 N4 O6 Pt2 S2, 2(C6 H6), 2(C F3 O3 S)'
_chemical_formula_sum            'C152 H172 Ag4 F12 N4 O12 Pt2 S4'
_chemical_formula_weight         3424.83
_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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.7798(10)
_cell_length_b                   29.620(2)
_cell_length_c                   20.9358(16)
_cell_angle_alpha                90
_cell_angle_beta                 90.390(4)
_cell_angle_gamma                90
_cell_volume                     7304.6(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4624
_cell_measurement_temperature    100
_cell_measurement_theta_max      19.483
_cell_measurement_theta_min      2.382
_shelx_estimated_absorpt_T_max   0.752
_shelx_estimated_absorpt_T_min   0.606
_exptl_absorpt_coefficient_mu    2.566
_exptl_absorpt_correction_T_max  0.0916
_exptl_absorpt_correction_T_min  0.0688
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0659 before and 0.0601 after correction.
The Ratio of minimum to maximum transmission is 0.7511.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Yellow
_exptl_crystal_colour_primary    Yellow
_exptl_crystal_density_diffrn    1.557
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Block
_exptl_crystal_F_000             3448
_exptl_crystal_size_max          0.217
_exptl_crystal_size_mid          0.135
_exptl_crystal_size_min          0.118
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1228
_diffrn_reflns_av_unetI/netI     0.0991
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            75236
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.460
_diffrn_reflns_theta_min         2.105
_diffrn_ambient_temperature      100
_diffrn_detector                 'Bruker APEX-II CCD'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD Area Detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'Kappa Four-Circle Diffractometer'
_diffrn_measurement_device_type  'Bruker X8 APEX II Mo'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_diffrn_source_type              fine-focus
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8696
_reflns_number_total             13466
_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       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'APEX2 v2013.6-2 (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2008)'
_refine_diff_density_max         1.499
_refine_diff_density_min         -1.210
_refine_diff_density_rms         0.144
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     953
_refine_ls_number_reflns         13466
_refine_ls_number_restraints     183
_refine_ls_R_factor_all          0.1016
_refine_ls_R_factor_gt           0.0503
_refine_ls_restrained_S_all      1.004
_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)+(0.0214P)²+19.0773P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0810
_refine_ls_wR_factor_ref         0.0977
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C7B) = Uanis(C7S)
3. Rigid body (RIGU) restrains
 S1, F1, F2, F3, F1B, F2B, F3B, O1, O2, O3, O1B, O2B, O3B, C1A
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C7S, C8S, C9S, C10S, C11S, C12S, C7B, C8B, C9B, C10B, C11B, C12B
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
4. Others
 Sof(O1B)=Sof(O2B)=Sof(O3B)=1-FVAR(1)
 Sof(O1)=Sof(O2)=Sof(O3)=FVAR(1)
 Sof(F1B)=Sof(F2B)=Sof(F3B)=1-FVAR(2)
 Sof(F1)=Sof(F2)=Sof(F3)=FVAR(2)
 Sof(C7B)=Sof(H7B)=Sof(C8B)=Sof(H8B)=Sof(C9B)=Sof(H9B)=Sof(C10B)=Sof(H10B)=
 Sof(C11B)=Sof(H11B)=Sof(C12B)=Sof(H12B)=1-FVAR(3)
 Sof(C7S)=Sof(H7S)=Sof(C8S)=Sof(H8S)=Sof(C9S)=Sof(H9S)=Sof(C10S)=Sof(H10S)=
 Sof(C11S)=Sof(H11S)=Sof(C12S)=Sof(H12S)=FVAR(3)
5.a Ternary CH refined with riding coordinates:
 C15(H15), C18(H18), C27(H27), C30(H30), C45(H45), C48(H48), C57(H57), C60(H60)
5.b Aromatic/amide H refined with riding coordinates:
 C1S(H1S), C2S(H2S), C3S(H3S), C4S(H4S), C5(H5), C5S(H5S), C6(H6), C6S(H6S),
 C7(H7), C11(H11), C12(H12), C13(H13), C23(H23), C24(H24), C25(H25), C35(H35),
 C36(H36), C37(H37), C41(H41), C42(H42), C43(H43), C53(H53), C54(H54), C55(H55),
  C7S(H7S), C8S(H8S), C9S(H9S), C10S(H10S), C11S(H11S), C12S(H12S), C7B(H7B),
 C8B(H8B), C9B(H9B), C10B(H10B), C11B(H11B), C12B(H12B)
5.c Fitted hexagon refined as free rotating group:
 C7S(C8S,C9S,C10S,C11S,C12S), C7B(C8B,C9B,C10B,C11B,C12B)
5.d Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C19(H19A,H19B,H19C), C20(H20A,H20B,
 H20C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C31(H31A,H31B,H31C), C32(H32A,
 H32B,H32C), C46(H46A,H46B,H46C), C47(H47A,H47B,H47C), C49(H49A,H49B,H49C),
 C50(H50A,H50B,H50C), C58(H58A,H58B,H58C), C59(H59A,H59B,H59C), C61(H61A,H61B,
 H61C), C62(H62A,H62B,H62C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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 0.32317(2) 0.57851(2) 0.69266(2) 0.02229(8) Uani 1 1 d . . . . .
Ag1 Ag 0.54455(5) 0.58678(2) 0.72057(3) 0.03704(16) Uani 1 1 d . . . . .
Ag2 Ag 0.47313(5) 0.54097(2) 0.61227(3) 0.04091(17) Uani 1 1 d . . . . .
S1 S 0.67636(16) 0.49722(7) 0.51322(9) 0.0336(5) Uani 1 1 d . U . . .
F1 F 0.8467(6) 0.5117(3) 0.5897(4) 0.061(2) Uani 0.641(8) 1 d . U P A 1
F2 F 0.8565(6) 0.5451(2) 0.5012(4) 0.052(2) Uani 0.641(8) 1 d . U P A 1
F3 F 0.8939(9) 0.4751(4) 0.5064(4) 0.050(2) Uani 0.641(8) 1 d . U P A 1
F1B F 0.8695(12) 0.5345(5) 0.5544(9) 0.062(3) Uani 0.359(8) 1 d . U P A 2
F2B F 0.8380(11) 0.4663(5) 0.5800(6) 0.056(3) Uani 0.359(8) 1 d . U P A 2
F3B F 0.8812(18) 0.4796(8) 0.4826(9) 0.055(4) Uani 0.359(8) 1 d . U P A 2
O1 O 0.6206(8) 0.5331(3) 0.5457(5) 0.042(2) Uani 0.639(8) 1 d . U P B 1
O2 O 0.6675(7) 0.4970(3) 0.4462(4) 0.050(2) Uani 0.639(8) 1 d . U P B 1
O3 O 0.6576(7) 0.4521(3) 0.5433(5) 0.048(2) Uani 0.639(8) 1 d . U P B 1
O1B O 0.6269(15) 0.5159(6) 0.5704(8) 0.041(3) Uani 0.361(8) 1 d . U P B 2
O2B O 0.6796(14) 0.5358(6) 0.4653(7) 0.051(3) Uani 0.361(8) 1 d . U P B 2
O3B O 0.6483(12) 0.4568(5) 0.4868(8) 0.045(3) Uani 0.361(8) 1 d . U P B 2
N1 N 0.3128(5) 0.49325(18) 0.7773(3) 0.0243(14) Uani 1 1 d . . . . .
N2 N 0.3622(5) 0.67270(18) 0.6351(3) 0.0223(13) Uani 1 1 d . . . . .
C1 C 0.3184(6) 0.5242(2) 0.7428(3) 0.0265(17) Uani 1 1 d . . . . .
C1A C 0.8246(7) 0.5027(3) 0.5305(4) 0.0477(14) Uani 1 1 d . U . . .
C1S C 0.1305(6) 0.5730(3) 0.6393(4) 0.039(2) Uani 1 1 d . . . . .
H1S H 0.1772 0.5747 0.6025 0.047 Uiso 1 1 calc R . . . .
C2 C 0.3542(6) 0.6359(2) 0.6541(3) 0.0220(16) Uani 1 1 d . . . . .
C2S C 0.0867(7) 0.5319(3) 0.6585(4) 0.042(2) Uani 1 1 d . . . . .
H2S H 0.1041 0.5053 0.6351 0.050 Uiso 1 1 calc R . . . .
C3 C 0.3345(6) 0.4586(2) 0.8215(3) 0.0232(16) Uani 1 1 d . . . . .
C3S C 0.0190(7) 0.5293(3) 0.7107(4) 0.040(2) Uani 1 1 d . . . . .
H3S H -0.0112 0.5010 0.7235 0.048 Uiso 1 1 calc R . . . .
C4 C 0.4482(6) 0.4491(2) 0.8355(3) 0.0247(17) Uani 1 1 d . . . . .
C4S C -0.0058(7) 0.5680(3) 0.7452(4) 0.042(2) Uani 1 1 d . . . . .
H4S H -0.0537 0.5661 0.7814 0.050 Uiso 1 1 calc R . . . .
C5 C 0.4713(6) 0.4168(2) 0.8826(3) 0.0271(16) Uani 1 1 d . . . . .
H5 H 0.5476 0.4095 0.8932 0.033 Uiso 1 1 calc R . . . .
C5S C 0.0385(7) 0.6089(3) 0.7271(4) 0.044(2) Uani 1 1 d . . . . .
H5S H 0.0224 0.6352 0.7515 0.053 Uiso 1 1 calc R . . . .
C6 C 0.3825(6) 0.3954(2) 0.9141(3) 0.0264(17) Uani 1 1 d . . . . .
H6 H 0.3988 0.3728 0.9450 0.032 Uiso 1 1 calc R . . . .
C6S C 0.1058(6) 0.6119(3) 0.6740(4) 0.037(2) Uani 1 1 d . . . . .
H6S H 0.1353 0.6403 0.6610 0.044 Uiso 1 1 calc R . . . .
C7 C 0.2718(6) 0.4066(2) 0.9009(3) 0.0252(17) Uani 1 1 d . . . . .
H7 H 0.2127 0.3926 0.9244 0.030 Uiso 1 1 calc R . . . .
C8 C 0.2440(6) 0.4382(2) 0.8537(3) 0.0258(17) Uani 1 1 d . . . . .
C9 C 0.5401(6) 0.4745(2) 0.8028(3) 0.0284(18) Uani 1 1 d . . . . .
C10 C 0.5752(6) 0.5161(2) 0.8283(4) 0.0325(19) Uani 1 1 d . . . . .
C11 C 0.6595(7) 0.5398(3) 0.7955(4) 0.044(2) Uani 1 1 d . . . . .
H11 H 0.6871 0.5675 0.8124 0.053 Uiso 1 1 calc R . . . .
C12 C 0.7030(7) 0.5235(3) 0.7389(4) 0.045(2) Uani 1 1 d . . . . .
H12 H 0.7588 0.5406 0.7170 0.054 Uiso 1 1 calc R . . . .
C13 C 0.6670(7) 0.4831(3) 0.7137(4) 0.044(2) Uani 1 1 d . . . . .
H13 H 0.6980 0.4722 0.6749 0.053 Uiso 1 1 calc R . . . .
C14 C 0.5846(6) 0.4583(2) 0.7458(3) 0.0316(18) Uani 1 1 d . . . . .
C15 C 0.5305(6) 0.5330(2) 0.8920(3) 0.0316(18) Uani 1 1 d . . . . .
H15 H 0.4592 0.5160 0.9016 0.038 Uiso 1 1 calc R . . . .
C16 C 0.6156(7) 0.5229(3) 0.9448(4) 0.048(2) Uani 1 1 d . . . . .
H16A H 0.6277 0.4903 0.9477 0.071 Uiso 1 1 calc GR . . . .
H16B H 0.5863 0.5341 0.9856 0.071 Uiso 1 1 calc GR . . . .
H16C H 0.6877 0.5379 0.9354 0.071 Uiso 1 1 calc GR . . . .
C17 C 0.5015(7) 0.5836(2) 0.8909(4) 0.047(2) Uani 1 1 d . . . . .
H17A H 0.5712 0.6011 0.8851 0.070 Uiso 1 1 calc GR . . . .
H17B H 0.4660 0.5921 0.9313 0.070 Uiso 1 1 calc GR . . . .
H17C H 0.4488 0.5898 0.8555 0.070 Uiso 1 1 calc GR . . . .
C18 C 0.5426(7) 0.4141(3) 0.7172(4) 0.045(2) Uani 1 1 d . . . . .
H18 H 0.5004 0.3975 0.7513 0.055 Uiso 1 1 calc R . . . .
C19 C 0.6394(8) 0.3836(3) 0.6951(4) 0.060(3) Uani 1 1 d . . . . .
H19A H 0.6810 0.3985 0.6606 0.090 Uiso 1 1 calc GR . . . .
H19B H 0.6082 0.3549 0.6795 0.090 Uiso 1 1 calc GR . . . .
H19C H 0.6912 0.3777 0.7310 0.090 Uiso 1 1 calc GR . . . .
C20 C 0.4604(7) 0.4228(3) 0.6627(4) 0.055(2) Uani 1 1 d . . . . .
H20A H 0.3998 0.4429 0.6772 0.083 Uiso 1 1 calc GR . . . .
H20B H 0.4274 0.3942 0.6483 0.083 Uiso 1 1 calc GR . . . .
H20C H 0.5008 0.4371 0.6272 0.083 Uiso 1 1 calc GR . . . .
C21 C 0.1235(6) 0.4523(2) 0.8435(3) 0.0258(17) Uani 1 1 d . . . . .
C22 C 0.0503(6) 0.4243(2) 0.8081(3) 0.0301(17) Uani 1 1 d . . . . .
C23 C -0.0654(7) 0.4344(2) 0.8087(4) 0.043(2) Uani 1 1 d . . . . .
H23 H -0.1167 0.4156 0.7858 0.052 Uiso 1 1 calc R . . . .
C24 C -0.1072(7) 0.4713(2) 0.8417(4) 0.040(2) Uani 1 1 d . . . . .
H24 H -0.1866 0.4766 0.8432 0.048 Uiso 1 1 calc R . . . .
C25 C -0.0328(7) 0.5001(3) 0.8724(3) 0.0350(19) Uani 1 1 d . . . . .
H25 H -0.0611 0.5266 0.8924 0.042 Uiso 1 1 calc R . . . .
C26 C 0.0838(6) 0.4910(2) 0.8745(3) 0.0266(17) Uani 1 1 d . . . . .
C27 C 0.0955(7) 0.3852(2) 0.7680(4) 0.044(2) Uani 1 1 d . . . . .
H27 H 0.1647 0.3732 0.7900 0.053 Uiso 1 1 calc R . . . .
C28 C 0.0129(7) 0.3460(2) 0.7596(4) 0.047(2) Uani 1 1 d . . . . .
H28A H -0.0146 0.3364 0.8015 0.071 Uiso 1 1 calc GR . . . .
H28B H 0.0517 0.3207 0.7389 0.071 Uiso 1 1 calc GR . . . .
H28C H -0.0514 0.3557 0.7331 0.071 Uiso 1 1 calc GR . . . .
C29 C 0.1320(7) 0.4030(2) 0.7033(4) 0.050(2) Uani 1 1 d . . . . .
H29A H 0.0659 0.4153 0.6806 0.075 Uiso 1 1 calc GR . . . .
H29B H 0.1648 0.3784 0.6782 0.075 Uiso 1 1 calc GR . . . .
H29C H 0.1888 0.4268 0.7093 0.075 Uiso 1 1 calc GR . . . .
C30 C 0.1641(6) 0.5227(2) 0.9094(3) 0.0329(19) Uani 1 1 d . . . . .
H30 H 0.2426 0.5101 0.9062 0.040 Uiso 1 1 calc R . . . .
C31 C 0.1340(7) 0.5258(2) 0.9804(3) 0.042(2) Uani 1 1 d . . . . .
H31A H 0.0597 0.5403 0.9850 0.063 Uiso 1 1 calc GR . . . .
H31B H 0.1917 0.5437 1.0028 0.063 Uiso 1 1 calc GR . . . .
H31C H 0.1315 0.4954 0.9988 0.063 Uiso 1 1 calc GR . . . .
C32 C 0.1641(7) 0.5696(2) 0.8792(4) 0.045(2) Uani 1 1 d . . . . .
H32A H 0.1761 0.5669 0.8331 0.067 Uiso 1 1 calc GR . . . .
H32B H 0.2253 0.5878 0.8981 0.067 Uiso 1 1 calc GR . . . .
H32C H 0.0911 0.5844 0.8870 0.067 Uiso 1 1 calc GR . . . .
C33 C 0.3882(6) 0.71625(19) 0.6144(3) 0.0202(16) Uani 1 1 d . . . . .
C34 C 0.5036(6) 0.7270(2) 0.6086(3) 0.0208(16) Uani 1 1 d . . . . .
C35 C 0.5306(6) 0.7702(2) 0.5887(3) 0.0264(17) Uani 1 1 d . . . . .
H35 H 0.6077 0.7791 0.5847 0.032 Uiso 1 1 calc R . . . .
C36 C 0.4441(6) 0.8005(2) 0.5747(3) 0.0295(18) Uani 1 1 d . . . . .
H36 H 0.4632 0.8301 0.5611 0.035 Uiso 1 1 calc R . . . .
C37 C 0.3310(6) 0.7887(2) 0.5798(3) 0.0257(17) Uani 1 1 d . . . . .
H37 H 0.2738 0.8100 0.5686 0.031 Uiso 1 1 calc R . . . .
C38 C 0.3006(6) 0.7462(2) 0.6011(3) 0.0218(16) Uani 1 1 d . . . . .
C39 C 0.5915(6) 0.6916(2) 0.6240(3) 0.0264(17) Uani 1 1 d . . . . .
C40 C 0.6223(6) 0.6839(2) 0.6876(3) 0.0279(17) Uani 1 1 d . . . . .
C41 C 0.6986(6) 0.6483(2) 0.7003(4) 0.040(2) Uani 1 1 d . . . . .
H41 H 0.7211 0.6419 0.7430 0.048 Uiso 1 1 calc R . . . .
C42 C 0.7410(7) 0.6226(3) 0.6506(4) 0.044(2) Uani 1 1 d . . . . .
H42 H 0.7923 0.5986 0.6597 0.052 Uiso 1 1 calc R . . . .
C43 C 0.7106(7) 0.6309(2) 0.5898(4) 0.043(2) Uani 1 1 d . . . . .
H43 H 0.7408 0.6125 0.5569 0.052 Uiso 1 1 calc R . . . .
C44 C 0.6365(6) 0.6656(2) 0.5738(4) 0.0308(18) Uani 1 1 d . . . . .
C45 C 0.5829(7) 0.7149(2) 0.7404(3) 0.0340(19) Uani 1 1 d . . . . .
H45 H 0.5119 0.7300 0.7250 0.041 Uiso 1 1 calc R . . . .
C46 C 0.6722(7) 0.7517(2) 0.7502(4) 0.040(2) Uani 1 1 d . . . . .
H46A H 0.7438 0.7379 0.7642 0.060 Uiso 1 1 calc GR . . . .
H46B H 0.6461 0.7730 0.7828 0.060 Uiso 1 1 calc GR . . . .
H46C H 0.6839 0.7678 0.7099 0.060 Uiso 1 1 calc GR . . . .
C47 C 0.5544(7) 0.6908(3) 0.8023(4) 0.047(2) Uani 1 1 d . . . . .
H47A H 0.5042 0.6652 0.7932 0.070 Uiso 1 1 calc GR . . . .
H47B H 0.5162 0.7118 0.8313 0.070 Uiso 1 1 calc GR . . . .
H47C H 0.6245 0.6798 0.8225 0.070 Uiso 1 1 calc GR . . . .
C48 C 0.6011(7) 0.6738(3) 0.5057(4) 0.039(2) Uani 1 1 d . . . . .
H48 H 0.5705 0.7052 0.5031 0.047 Uiso 1 1 calc R . . . .
C49 C 0.6983(7) 0.6702(3) 0.4579(4) 0.055(3) Uani 1 1 d . . . . .
H49A H 0.7607 0.6900 0.4715 0.083 Uiso 1 1 calc GR . . . .
H49B H 0.6713 0.6795 0.4155 0.083 Uiso 1 1 calc GR . . . .
H49C H 0.7251 0.6389 0.4562 0.083 Uiso 1 1 calc GR . . . .
C50 C 0.5053(7) 0.6417(3) 0.4868(4) 0.050(2) Uani 1 1 d . . . . .
H50A H 0.5318 0.6104 0.4906 0.075 Uiso 1 1 calc GR . . . .
H50B H 0.4821 0.6477 0.4426 0.075 Uiso 1 1 calc GR . . . .
H50C H 0.4405 0.6464 0.5152 0.075 Uiso 1 1 calc GR . . . .
C51 C 0.1792(6) 0.7325(2) 0.6099(3) 0.0234(16) Uani 1 1 d . . . . .
C52 C 0.1273(6) 0.7430(2) 0.6689(3) 0.0266(17) Uani 1 1 d . . . . .
C53 C 0.0158(7) 0.7303(2) 0.6766(4) 0.037(2) Uani 1 1 d . . . . .
H53 H -0.0205 0.7369 0.7158 0.045 Uiso 1 1 calc R . . . .
C54 C -0.0454(6) 0.7082(2) 0.6292(4) 0.037(2) Uani 1 1 d . . . . .
H54 H -0.1225 0.7001 0.6356 0.045 Uiso 1 1 calc R . . . .
C55 C 0.0087(6) 0.6984(2) 0.5722(4) 0.0324(18) Uani 1 1 d . . . . .
H55 H -0.0327 0.6832 0.5395 0.039 Uiso 1 1 calc R . . . .
C56 C 0.1199(6) 0.7097(2) 0.5615(3) 0.0253(17) Uani 1 1 d . . . . .
C57 C 0.1900(6) 0.7668(2) 0.7226(3) 0.0324(18) Uani 1 1 d . . . . .
H57 H 0.2630 0.7781 0.7044 0.039 Uiso 1 1 calc R . . . .
C58 C 0.1265(7) 0.8078(3) 0.7474(4) 0.057(3) Uani 1 1 d . . . . .
H58A H 0.1037 0.8270 0.7114 0.085 Uiso 1 1 calc GR . . . .
H58B H 0.1760 0.8249 0.7763 0.085 Uiso 1 1 calc GR . . . .
H58C H 0.0589 0.7978 0.7705 0.085 Uiso 1 1 calc GR . . . .
C59 C 0.2210(8) 0.7340(3) 0.7759(4) 0.053(2) Uani 1 1 d . . . . .
H59A H 0.1516 0.7232 0.7965 0.079 Uiso 1 1 calc GR . . . .
H59B H 0.2689 0.7493 0.8076 0.079 Uiso 1 1 calc GR . . . .
H59C H 0.2624 0.7083 0.7581 0.079 Uiso 1 1 calc GR . . . .
C60 C 0.1757(7) 0.6987(2) 0.4976(3) 0.0357(19) Uani 1 1 d . . . . .
H60 H 0.2576 0.7074 0.5011 0.043 Uiso 1 1 calc R . . . .
C61 C 0.1230(8) 0.7268(3) 0.4441(4) 0.052(2) Uani 1 1 d . . . . .
H61A H 0.0424 0.7191 0.4396 0.078 Uiso 1 1 calc GR . . . .
H61B H 0.1621 0.7203 0.4039 0.078 Uiso 1 1 calc GR . . . .
H61C H 0.1307 0.7589 0.4542 0.078 Uiso 1 1 calc GR . . . .
C62 C 0.1706(7) 0.6484(3) 0.4827(4) 0.053(2) Uani 1 1 d . . . . .
H62A H 0.2043 0.6314 0.5181 0.080 Uiso 1 1 calc GR . . . .
H62B H 0.2130 0.6423 0.4435 0.080 Uiso 1 1 calc GR . . . .
H62C H 0.0913 0.6393 0.4767 0.080 Uiso 1 1 calc GR . . . .
C7S C 0.6947(14) 0.8506(6) 0.5054(5) 0.056(2) Uani 0.536(16) 1 d . U P C 1
H7S H 0.6427 0.8614 0.4740 0.067 Uiso 0.536(16) 1 calc R . P C 1
C8S C 0.7756(15) 0.8186(6) 0.4891(6) 0.067(5) Uani 0.536(16) 1 d G U P C 1
H8S H 0.7789 0.8074 0.4466 0.080 Uiso 0.536(16) 1 calc R . P C 1
C9S C 0.8517(11) 0.8028(4) 0.5349(8) 0.077(6) Uani 0.536(16) 1 d G U P C 1
H9S H 0.9071 0.7809 0.5238 0.092 Uiso 0.536(16) 1 calc R . P C 1
C10S C 0.8469(11) 0.8191(4) 0.5971(7) 0.054(4) Uani 0.536(16) 1 d G U P C 1
H10S H 0.8989 0.8083 0.6285 0.064 Uiso 0.536(16) 1 calc R . P C 1
C11S C 0.7660(13) 0.8512(4) 0.6134(5) 0.054(4) Uani 0.536(16) 1 d G U P C 1
H11S H 0.7627 0.8623 0.6559 0.065 Uiso 0.536(16) 1 calc R . P C 1
C12S C 0.6899(11) 0.8669(4) 0.5676(6) 0.045(3) Uani 0.536(16) 1 d G U P C 1
H12S H 0.6345 0.8889 0.5787 0.054 Uiso 0.536(16) 1 calc R . P C 1
C7B C 0.6979(14) 0.8528(7) 0.5137(8) 0.056(2) Uani 0.464(16) 1 d . U P C 2
H7B H 0.6314 0.8673 0.4980 0.067 Uiso 0.464(16) 1 calc R . P C 2
C8B C 0.7648(16) 0.8275(7) 0.4726(6) 0.070(7) Uani 0.464(16) 1 d G U P C 2
H8B H 0.7440 0.8247 0.4289 0.084 Uiso 0.464(16) 1 calc R . P C 2
C9B C 0.8622(13) 0.8063(6) 0.4955(8) 0.070(6) Uani 0.464(16) 1 d G U P C 2
H9B H 0.9079 0.7890 0.4674 0.084 Uiso 0.464(16) 1 calc R . P C 2
C10B C 0.8926(12) 0.8104(5) 0.5595(9) 0.053(5) Uani 0.464(16) 1 d G U P C 2
H10B H 0.9591 0.7959 0.5752 0.063 Uiso 0.464(16) 1 calc R . P C 2
C11B C 0.8257(16) 0.8357(5) 0.6006(6) 0.060(5) Uani 0.464(16) 1 d G U P C 2
H11B H 0.8465 0.8385 0.6443 0.072 Uiso 0.464(16) 1 calc R . P C 2
C12B C 0.7284(15) 0.8569(5) 0.5777(7) 0.059(5) Uani 0.464(16) 1 d G U P C 2
H12B H 0.6826 0.8742 0.6058 0.070 Uiso 0.464(16) 1 calc R . P C 2
S2 S 0.33829(17) 0.86043(6) 0.41699(9) 0.0337(5) Uani 1 1 d . . . . .
F4 F 0.5236(4) 0.82564(16) 0.3710(3) 0.0673(15) Uani 1 1 d . . . . .
F5 F 0.3752(5) 0.79159(18) 0.3421(3) 0.0831(19) Uani 1 1 d . . . . .
F6 F 0.4406(5) 0.78231(14) 0.4357(2) 0.0621(15) Uani 1 1 d . . . . .
O4 O 0.4106(5) 0.88200(16) 0.4630(3) 0.0462(15) Uani 1 1 d . . . . .
O5 O 0.2380(5) 0.84074(18) 0.4437(3) 0.0522(16) Uani 1 1 d . . . . .
O6 O 0.3218(5) 0.88462(19) 0.3587(3) 0.0580(17) Uani 1 1 d . . . . .
C2A C 0.4203(7) 0.8118(3) 0.3911(4) 0.040(2) Uani 1 1 d . . . . .


_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 Ag1 2.6799(7) . ?
Pt1 Ag2 2.6888(7) . ?
Pt1 C1 1.923(7) . ?
Pt1 C1S 2.529(7) . ?
Pt1 C2 1.918(7) . ?
Ag1 Ag2 2.7684(8) . ?
Ag1 C11 2.490(7) . ?
Ag1 C12 2.670(8) . ?
Ag1 C41 2.608(7) . ?
Ag2 O1 2.246(9) . ?
Ag2 O2 2.341(9) 3_666 ?
Ag2 O1B 2.150(17) . ?
Ag2 O3B 2.512(15) 3_666 ?
S1 O1 1.426(9) . ?
S1 O2 1.405(8) . ?
S1 O3 1.494(8) . ?
S1 O1B 1.445(16) . ?
S1 O2B 1.521(15) . ?
S1 O3B 1.358(14) . ?
S1 C1A 1.788(8) . ?
F1 C1A 1.293(11) . ?
F2 C1A 1.449(11) . ?
F3 C1A 1.263(12) . ?
F1B C1A 1.188(15) . ?
F2B C1A 1.503(16) . ?
F3B C1A 1.39(2) . ?
O2 Ag2 2.341(8) 3_666 ?
O3B Ag2 2.512(15) 3_666 ?
N1 C1 1.168(8) . ?
N1 C3 1.405(8) . ?
N2 C2 1.165(7) . ?
N2 C33 1.395(8) . ?
C1S H1S 0.9500 . ?
C1S C2S 1.382(10) . ?
C1S C6S 1.396(10) . ?
C2S H2S 0.9500 . ?
C2S C3S 1.360(10) . ?
C3 C4 1.397(9) . ?
C3 C8 1.402(9) . ?
C3S H3S 0.9500 . ?
C3S C4S 1.386(10) . ?
C4 C5 1.399(9) . ?
C4 C9 1.489(9) . ?
C4S H4S 0.9500 . ?
C4S C5S 1.374(10) . ?
C5 H5 0.9500 . ?
C5 C6 1.392(9) . ?
C5S H5S 0.9500 . ?
C5S C6S 1.374(10) . ?
C6 H6 0.9500 . ?
C6 C7 1.372(9) . ?
C6S H6S 0.9500 . ?
C7 H7 0.9500 . ?
C7 C8 1.400(9) . ?
C8 C21 1.494(10) . ?
C9 C10 1.403(9) . ?
C9 C14 1.391(9) . ?
C10 C11 1.401(10) . ?
C10 C15 1.522(10) . ?
C11 H11 0.9500 . ?
C11 C12 1.381(11) . ?
C12 H12 0.9500 . ?
C12 C13 1.374(11) . ?
C13 H13 0.9500 . ?
C13 C14 1.393(10) . ?
C14 C18 1.523(10) . ?
C15 H15 1.0000 . ?
C15 C16 1.518(9) . ?
C15 C17 1.536(9) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18 1.0000 . ?
C18 C19 1.529(11) . ?
C18 C20 1.515(11) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.404(9) . ?
C21 C26 1.397(9) . ?
C22 C23 1.396(10) . ?
C22 C27 1.530(10) . ?
C23 H23 0.9500 . ?
C23 C24 1.384(10) . ?
C24 H24 0.9500 . ?
C24 C25 1.380(10) . ?
C25 H25 0.9500 . ?
C25 C26 1.401(10) . ?
C26 C30 1.518(9) . ?
C27 H27 1.0000 . ?
C27 C28 1.523(10) . ?
C27 C29 1.518(10) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30 1.0000 . ?
C30 C31 1.532(10) . ?
C30 C32 1.528(9) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.402(9) . ?
C33 C38 1.388(9) . ?
C34 C35 1.385(8) . ?
C34 C39 1.507(9) . ?
C35 H35 0.9500 . ?
C35 C36 1.385(9) . ?
C36 H36 0.9500 . ?
C36 C37 1.382(9) . ?
C37 H37 0.9500 . ?
C37 C38 1.383(8) . ?
C38 C51 1.499(9) . ?
C39 C40 1.397(9) . ?
C39 C44 1.409(9) . ?
C40 C41 1.410(9) . ?
C40 C45 1.512(10) . ?
C41 H41 0.9500 . ?
C41 C42 1.384(11) . ?
C42 H42 0.9500 . ?
C42 C43 1.343(11) . ?
C43 H43 0.9500 . ?
C43 C44 1.390(10) . ?
C44 C48 1.502(10) . ?
C45 H45 1.0000 . ?
C45 C46 1.528(9) . ?
C45 C47 1.520(9) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48 1.0000 . ?
C48 C49 1.529(10) . ?
C48 C50 1.526(10) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 C52 1.415(9) . ?
C51 C56 1.401(9) . ?
C52 C53 1.377(10) . ?
C52 C57 1.515(9) . ?
C53 H53 0.9500 . ?
C53 C54 1.387(10) . ?
C54 H54 0.9500 . ?
C54 C55 1.387(10) . ?
C55 H55 0.9500 . ?
C55 C56 1.373(9) . ?
C56 C60 1.529(9) . ?
C57 H57 1.0000 . ?
C57 C58 1.519(10) . ?
C57 C59 1.524(10) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60 1.0000 . ?
C60 C61 1.524(10) . ?
C60 C62 1.523(10) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C7S H7S 0.9500 . ?
C7S C8S 1.3900 . ?
C7S C12S 1.3900 . ?
C8S H8S 0.9500 . ?
C8S C9S 1.3900 . ?
C9S H9S 0.9500 . ?
C9S C10S 1.3900 . ?
C10S H10S 0.9500 . ?
C10S C11S 1.3900 . ?
C11S H11S 0.9500 . ?
C11S C12S 1.3900 . ?
C12S H12S 0.9500 . ?
C7B H7B 0.9500 . ?
C7B C8B 1.3900 . ?
C7B C12B 1.3900 . ?
C8B H8B 0.9500 . ?
C8B C9B 1.3900 . ?
C9B H9B 0.9500 . ?
C9B C10B 1.3900 . ?
C10B H10B 0.9500 . ?
C10B C11B 1.3900 . ?
C11B H11B 0.9500 . ?
C11B C12B 1.3900 . ?
C12B H12B 0.9500 . ?
S2 O4 1.431(5) . ?
S2 O5 1.435(5) . ?
S2 O6 1.427(5) . ?
S2 C2A 1.818(8) . ?
F4 C2A 1.353(9) . ?
F5 C2A 1.298(9) . ?
F6 C2A 1.301(8) . ?

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
Ag1 Pt1 Ag2 62.08(2) . . ?
C1 Pt1 Ag1 89.4(2) . . ?
C1 Pt1 Ag2 91.0(2) . . ?
C1 Pt1 C1S 99.1(3) . . ?
C1S Pt1 Ag1 166.31(19) . . ?
C1S Pt1 Ag2 106.73(19) . . ?
C2 Pt1 Ag1 79.8(2) . . ?
C2 Pt1 Ag2 88.55(19) . . ?
C2 Pt1 C1 168.0(3) . . ?
C2 Pt1 C1S 92.5(3) . . ?
Pt1 Ag1 Ag2 59.118(18) . . ?
C11 Ag1 Pt1 127.63(18) . . ?
C11 Ag1 Ag2 113.8(2) . . ?
C11 Ag1 C12 30.8(2) . . ?
C11 Ag1 C41 96.7(2) . . ?
C12 Ag1 Pt1 130.19(19) . . ?
C12 Ag1 Ag2 89.0(2) . . ?
C41 Ag1 Pt1 134.88(16) . . ?
C41 Ag1 Ag2 114.63(19) . . ?
C41 Ag1 C12 91.5(2) . . ?
Pt1 Ag2 Ag1 58.800(19) . . ?
O1 Ag2 Pt1 160.9(2) . . ?
O1 Ag2 Ag1 109.1(3) . . ?
O1 Ag2 O2 100.0(3) . 3_666 ?
O2 Ag2 Pt1 93.5(2) 3_666 . ?
O2 Ag2 Ag1 150.9(2) 3_666 . ?
O1B Ag2 Pt1 163.1(5) . . ?
O1B Ag2 Ag1 104.5(5) . . ?
O1B Ag2 O3B 98.5(6) . 3_666 ?
O3B Ag2 Pt1 97.7(3) 3_666 . ?
O3B Ag2 Ag1 146.3(3) 3_666 . ?
O1 S1 O3 113.4(5) . . ?
O1 S1 C1A 106.7(5) . . ?
O2 S1 O1 116.7(6) . . ?
O2 S1 O3 113.9(5) . . ?
O2 S1 C1A 105.6(5) . . ?
O3 S1 C1A 98.2(5) . . ?
O1B S1 O2B 105.6(9) . . ?
O1B S1 C1A 101.3(8) . . ?
O2B S1 C1A 92.1(7) . . ?
O3B S1 O1B 125.2(10) . . ?
O3B S1 O2B 113.6(9) . . ?
O3B S1 C1A 113.4(7) . . ?
S1 O1 Ag2 137.2(6) . . ?
S1 O2 Ag2 124.9(5) . 3_666 ?
S1 O1B Ag2 144.7(11) . . ?
S1 O3B Ag2 116.7(9) . 3_666 ?
C1 N1 C3 165.8(7) . . ?
C2 N2 C33 171.9(7) . . ?
N1 C1 Pt1 174.6(6) . . ?
F1 C1A S1 113.8(7) . . ?
F1 C1A F2 100.2(8) . . ?
F2 C1A S1 104.4(6) . . ?
F3 C1A S1 119.5(8) . . ?
F3 C1A F1 112.9(9) . . ?
F3 C1A F2 102.8(9) . . ?
F1B C1A S1 126.1(10) . . ?
F1B C1A F2B 103.5(12) . . ?
F1B C1A F3B 118.6(15) . . ?
F2B C1A S1 99.9(7) . . ?
F3B C1A S1 106.4(10) . . ?
F3B C1A F2B 95.5(12) . . ?
Pt1 C1S H1S 80.3 . . ?
C2S C1S Pt1 105.3(5) . . ?
C2S C1S H1S 120.1 . . ?
C2S C1S C6S 119.8(8) . . ?
C6S C1S Pt1 84.6(4) . . ?
C6S C1S H1S 120.1 . . ?
N2 C2 Pt1 171.7(6) . . ?
C1S C2S H2S 119.8 . . ?
C3S C2S C1S 120.4(8) . . ?
C3S C2S H2S 119.8 . . ?
C4 C3 N1 117.1(6) . . ?
C4 C3 C8 122.9(6) . . ?
C8 C3 N1 119.7(6) . . ?
C2S C3S H3S 120.0 . . ?
C2S C3S C4S 119.9(8) . . ?
C4S C3S H3S 120.0 . . ?
C3 C4 C5 117.8(6) . . ?
C3 C4 C9 120.1(6) . . ?
C5 C4 C9 122.0(7) . . ?
C3S C4S H4S 119.9 . . ?
C5S C4S C3S 120.3(8) . . ?
C5S C4S H4S 119.9 . . ?
C4 C5 H5 119.9 . . ?
C6 C5 C4 120.1(7) . . ?
C6 C5 H5 119.9 . . ?
C4S C5S H5S 119.9 . . ?
C6S C5S C4S 120.2(7) . . ?
C6S C5S H5S 119.9 . . ?
C5 C6 H6 119.6 . . ?
C7 C6 C5 120.8(6) . . ?
C7 C6 H6 119.6 . . ?
C1S C6S H6S 120.3 . . ?
C5S C6S C1S 119.4(7) . . ?
C5S C6S H6S 120.3 . . ?
C6 C7 H7 119.3 . . ?
C6 C7 C8 121.3(7) . . ?
C8 C7 H7 119.3 . . ?
C3 C8 C21 122.4(6) . . ?
C7 C8 C3 117.0(7) . . ?
C7 C8 C21 120.3(6) . . ?
C10 C9 C4 118.8(6) . . ?
C14 C9 C4 120.0(6) . . ?
C14 C9 C10 121.1(7) . . ?
C9 C10 C15 121.3(7) . . ?
C11 C10 C9 117.5(7) . . ?
C11 C10 C15 121.0(7) . . ?
Ag1 C11 H11 86.3 . . ?
C10 C11 Ag1 101.8(5) . . ?
C10 C11 H11 119.6 . . ?
C12 C11 Ag1 81.8(5) . . ?
C12 C11 C10 120.9(8) . . ?
C12 C11 H11 119.6 . . ?
Ag1 C12 H12 92.4 . . ?
C11 C12 Ag1 67.4(4) . . ?
C11 C12 H12 119.4 . . ?
C13 C12 Ag1 110.1(5) . . ?
C13 C12 C11 121.2(8) . . ?
C13 C12 H12 119.4 . . ?
C12 C13 H13 120.4 . . ?
C12 C13 C14 119.2(8) . . ?
C14 C13 H13 120.4 . . ?
C9 C14 C13 120.1(7) . . ?
C9 C14 C18 120.7(6) . . ?
C13 C14 C18 119.3(7) . . ?
C10 C15 H15 107.8 . . ?
C10 C15 C17 112.7(6) . . ?
C16 C15 C10 110.0(6) . . ?
C16 C15 H15 107.8 . . ?
C16 C15 C17 110.4(6) . . ?
C17 C15 H15 107.8 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C14 C18 H18 107.6 . . ?
C14 C18 C19 112.8(7) . . ?
C19 C18 H18 107.6 . . ?
C20 C18 C14 110.7(7) . . ?
C20 C18 H18 107.6 . . ?
C20 C18 C19 110.3(7) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 C8 119.3(6) . . ?
C26 C21 C8 118.9(6) . . ?
C26 C21 C22 121.5(7) . . ?
C21 C22 C27 121.5(7) . . ?
C23 C22 C21 117.7(6) . . ?
C23 C22 C27 120.7(7) . . ?
C22 C23 H23 119.2 . . ?
C24 C23 C22 121.6(7) . . ?
C24 C23 H23 119.2 . . ?
C23 C24 H24 120.2 . . ?
C25 C24 C23 119.6(7) . . ?
C25 C24 H24 120.2 . . ?
C24 C25 H25 119.5 . . ?
C24 C25 C26 120.9(7) . . ?
C26 C25 H25 119.5 . . ?
C21 C26 C25 118.4(7) . . ?
C21 C26 C30 121.5(7) . . ?
C25 C26 C30 120.1(6) . . ?
C22 C27 H27 107.5 . . ?
C28 C27 C22 114.6(7) . . ?
C28 C27 H27 107.5 . . ?
C29 C27 C22 109.2(6) . . ?
C29 C27 H27 107.5 . . ?
C29 C27 C28 110.3(6) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C26 C30 H30 108.0 . . ?
C26 C30 C31 111.0(6) . . ?
C26 C30 C32 111.5(6) . . ?
C31 C30 H30 108.0 . . ?
C32 C30 H30 108.0 . . ?
C32 C30 C31 110.4(6) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N2 C33 C34 116.8(6) . . ?
C38 C33 N2 119.3(6) . . ?
C38 C33 C34 123.9(6) . . ?
C33 C34 C39 119.3(5) . . ?
C35 C34 C33 117.4(6) . . ?
C35 C34 C39 123.3(6) . . ?
C34 C35 H35 120.3 . . ?
C34 C35 C36 119.4(7) . . ?
C36 C35 H35 120.3 . . ?
C35 C36 H36 119.1 . . ?
C37 C36 C35 121.9(6) . . ?
C37 C36 H36 119.1 . . ?
C36 C37 H37 119.8 . . ?
C36 C37 C38 120.4(7) . . ?
C38 C37 H37 119.8 . . ?
C33 C38 C51 120.7(6) . . ?
C37 C38 C33 116.9(6) . . ?
C37 C38 C51 122.4(6) . . ?
C40 C39 C34 119.4(6) . . ?
C40 C39 C44 121.8(6) . . ?
C44 C39 C34 118.8(6) . . ?
C39 C40 C41 117.5(7) . . ?
C39 C40 C45 121.3(6) . . ?
C41 C40 C45 121.0(7) . . ?
Ag1 C41 H41 84.1 . . ?
C40 C41 Ag1 96.3(4) . . ?
C40 C41 H41 119.9 . . ?
C42 C41 Ag1 89.6(5) . . ?
C42 C41 C40 120.2(7) . . ?
C42 C41 H41 119.9 . . ?
C41 C42 H42 119.5 . . ?
C43 C42 C41 121.0(8) . . ?
C43 C42 H42 119.5 . . ?
C42 C43 H43 119.0 . . ?
C42 C43 C44 121.9(8) . . ?
C44 C43 H43 119.0 . . ?
C39 C44 C48 121.1(6) . . ?
C43 C44 C39 117.5(7) . . ?
C43 C44 C48 121.3(7) . . ?
C40 C45 H45 107.3 . . ?
C40 C45 C46 108.5(6) . . ?
C40 C45 C47 114.1(6) . . ?
C46 C45 H45 107.3 . . ?
C47 C45 H45 107.3 . . ?
C47 C45 C46 112.1(6) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C44 C48 H48 107.5 . . ?
C44 C48 C49 113.9(7) . . ?
C44 C48 C50 110.2(7) . . ?
C49 C48 H48 107.5 . . ?
C50 C48 H48 107.5 . . ?
C50 C48 C49 110.1(6) . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C48 C50 H50A 109.5 . . ?
C48 C50 H50B 109.5 . . ?
C48 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C52 C51 C38 117.8(6) . . ?
C56 C51 C38 120.8(6) . . ?
C56 C51 C52 121.4(6) . . ?
C51 C52 C57 122.6(6) . . ?
C53 C52 C51 117.4(7) . . ?
C53 C52 C57 120.0(7) . . ?
C52 C53 H53 118.8 . . ?
C52 C53 C54 122.5(7) . . ?
C54 C53 H53 118.8 . . ?
C53 C54 H54 120.8 . . ?
C53 C54 C55 118.4(7) . . ?
C55 C54 H54 120.8 . . ?
C54 C55 H55 118.9 . . ?
C56 C55 C54 122.2(7) . . ?
C56 C55 H55 118.9 . . ?
C51 C56 C60 121.3(6) . . ?
C55 C56 C51 118.1(7) . . ?
C55 C56 C60 120.5(6) . . ?
C52 C57 H57 106.8 . . ?
C52 C57 C58 112.8(6) . . ?
C52 C57 C59 111.1(6) . . ?
C58 C57 H57 106.8 . . ?
C58 C57 C59 112.0(6) . . ?
C59 C57 H57 106.8 . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C56 C60 H60 107.6 . . ?
C61 C60 C56 110.6(6) . . ?
C61 C60 H60 107.6 . . ?
C62 C60 C56 111.8(6) . . ?
C62 C60 H60 107.6 . . ?
C62 C60 C61 111.5(6) . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C60 C62 H62A 109.5 . . ?
C60 C62 H62B 109.5 . . ?
C60 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C8S C7S H7S 120.0 . . ?
C8S C7S C12S 120.0 . . ?
C12S C7S H7S 120.0 . . ?
C7S C8S H8S 120.0 . . ?
C7S C8S C9S 120.0 . . ?
C9S C8S H8S 120.0 . . ?
C8S C9S H9S 120.0 . . ?
C8S C9S C10S 120.0 . . ?
C10S C9S H9S 120.0 . . ?
C9S C10S H10S 120.0 . . ?
C11S C10S C9S 120.0 . . ?
C11S C10S H10S 120.0 . . ?
C10S C11S H11S 120.0 . . ?
C12S C11S C10S 120.0 . . ?
C12S C11S H11S 120.0 . . ?
C7S C12S H12S 120.0 . . ?
C11S C12S C7S 120.0 . . ?
C11S C12S H12S 120.0 . . ?
C8B C7B H7B 120.0 . . ?
C8B C7B C12B 120.0 . . ?
C12B C7B H7B 120.0 . . ?
C7B C8B H8B 120.0 . . ?
C9B C8B C7B 120.0 . . ?
C9B C8B H8B 120.0 . . ?
C8B C9B H9B 120.0 . . ?
C8B C9B C10B 120.0 . . ?
C10B C9B H9B 120.0 . . ?
C9B C10B H10B 120.0 . . ?
C11B C10B C9B 120.0 . . ?
C11B C10B H10B 120.0 . . ?
C10B C11B H11B 120.0 . . ?
C10B C11B C12B 120.0 . . ?
C12B C11B H11B 120.0 . . ?
C7B C12B H12B 120.0 . . ?
C11B C12B C7B 120.0 . . ?
C11B C12B H12B 120.0 . . ?
O4 S2 O5 114.0(4) . . ?
O4 S2 C2A 103.8(3) . . ?
O5 S2 C2A 103.6(4) . . ?
O6 S2 O4 115.3(4) . . ?
O6 S2 O5 115.5(4) . . ?
O6 S2 C2A 102.2(4) . . ?
F4 C2A S2 109.5(6) . . ?
F5 C2A S2 112.7(6) . . ?
F5 C2A F4 105.1(7) . . ?
F5 C2A F6 109.2(7) . . ?
F6 C2A S2 114.4(6) . . ?
F6 C2A F4 105.3(7) . . ?

_shelx_SHELXL_version_number     2014/7
_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_JFig667
_database_code_depnum_ccdc_archive 'CCDC 1414416'
_audit_update_record             
;
2015-07-22 deposited with the CCDC.
2015-09-17 downloaded from the CCDC.
;
_audit_creation_date             2015-07-14
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2014/6
_chemical_name_common            '[AgPt(CNArDipp2)2(C6H6)]OTf'
_chemical_name_systematic        ?
_chemical_formula_moiety         'C62 H74 Ag N2 Pt, C F3 O3 S, 3(C6 H6)'
_chemical_formula_sum            'C81 H92 Ag F3 N2 O3 Pt S'
_chemical_formula_weight         1533.58
_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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   18.6061(10)
_cell_length_b                   19.7722(11)
_cell_length_c                   20.9507(14)
_cell_angle_alpha                90
_cell_angle_beta                 106.515(2)
_cell_angle_gamma                90
_cell_volume                     7389.4(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9922
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.24
_cell_measurement_theta_min      2.69
_shelx_estimated_absorpt_T_max   0.727
_shelx_estimated_absorpt_T_min   0.464
_exptl_absorpt_coefficient_mu    2.240
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6428
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0816 before and 0.0685 after correction.
The Ratio of minimum to maximum transmission is 0.8626.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Yellow
_exptl_crystal_colour_primary    Yellow
_exptl_crystal_density_diffrn    1.378
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Block
_exptl_crystal_F_000             3136
_exptl_crystal_size_max          0.405
_exptl_crystal_size_mid          0.401
_exptl_crystal_size_min          0.152
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0895
_diffrn_reflns_av_unetI/netI     0.0321
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            192235
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.448
_diffrn_reflns_theta_min         2.296
_diffrn_ambient_temperature      150
_diffrn_detector                 'Bruker Photon-100 area detector'
_diffrn_detector_area_resol_mean 10.5
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'four-circle KAPPA diffractometer'
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'Double Bounce Multilayer Mirror'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\mus'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10258
_reflns_number_total             13613
_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       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'APEX2 v2013.6-2 (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2008)'
_refine_diff_density_max         2.301
_refine_diff_density_min         -1.517
_refine_diff_density_rms         0.099
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     891
_refine_ls_number_reflns         13613
_refine_ls_number_restraints     54
_refine_ls_R_factor_all          0.0681
_refine_ls_R_factor_gt           0.0419
_refine_ls_restrained_S_all      1.089
_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)+(0.0336P)²+24.8622P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0885
_refine_ls_wR_factor_ref         0.1032
_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. Uiso/Uaniso restraints and constraints
Uanis(C81A) = Uanis(C81)
Uanis(S1A) = Uanis(S1)
Uanis(O3A) = Uanis(O2)
Uanis(F2A) = Uanis(F2)
Uanis(F3A) = Uanis(F3)
3. Rigid body (RIGU) restrains
 S1, S1A, F1, F2, F3, F1A, C81, C81A
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 F1, F2, F3, F1A, F2A, F3A, C81, C81A
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
4. Others
 Sof(S1A)=Sof(F1A)=Sof(F2A)=Sof(F3A)=Sof(O3A)=Sof(C81A)=1-FVAR(1)
 Sof(S1)=Sof(F1)=Sof(F2)=Sof(F3)=Sof(O2)=Sof(C81)=FVAR(1)
 Sof(H60A)=Sof(C61A)=Sof(H61D)=Sof(H61E)=Sof(H61F)=Sof(C62A)=Sof(H62D)=
 Sof(H62E)=Sof(H62F)=1-FVAR(2)
 Sof(H60)=Sof(C61)=Sof(H61A)=Sof(H61B)=Sof(H61C)=Sof(C62)=Sof(H62A)=Sof(H62B)=
 Sof(H62C)=FVAR(2)
5.a Ternary CH refined with riding coordinates:
 C15(H15), C18(H18), C27(H27), C30(H30), C45(H45), C48(H48), C57(H57),
 C60(H60), C60(H60A)
5.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C11(H11), C12(H12), C13(H13), C23(H23), C24(H24),
 C25(H25), C35(H35), C36(H36), C37(H37), C41(H41), C42(H42), C43(H43), C53(H53),
  C54(H54), C55(H55), C75(H75), C76(H76), C77(H77), C78(H78), C79(H79),
 C80(H80), C69(H69), C70(H70), C71(H71), C72(H72), C73(H73), C74(H74), C63(H63),
  C64(H64), C65(H65), C66(H66), C67(H67), C68(H68)
5.c Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C19(H19A,H19B,H19C), C20(H20A,H20B,
 H20C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C31(H31A,H31B,H31C), C32(H32A,
 H32B,H32C), C46(H46A,H46B,H46C), C47(H47A,H47B,H47C), C49(H49A,H49B,H49C),
 C50(H50A,H50B,H50C), C58(H58A,H58B,H58C), C59(H59A,H59B,H59C), C61(H61A,H61B,
 H61C), C62(H62A,H62B,H62C), C61A(H61D,H61E,H61F), C62A(H62D,H62E,H62F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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 0.51666(2) 0.74255(2) 0.74677(2) 0.03211(7) Uani 1 1 d . . . . .
Ag1 Ag 0.48021(3) 0.74279(2) 0.61513(2) 0.05041(12) Uani 1 1 d . . . . .
N1 N 0.4883(2) 0.58952(17) 0.7402(2) 0.0281(9) Uani 1 1 d . . . . .
N2 N 0.4856(2) 0.89469(18) 0.73333(19) 0.0271(9) Uani 1 1 d . . . . .
C1 C 0.5025(3) 0.6462(2) 0.7407(2) 0.0324(11) Uani 1 1 d . . . . .
C2 C 0.5031(3) 0.8382(2) 0.7381(2) 0.0288(11) Uani 1 1 d . . . . .
C3 C 0.4669(2) 0.5219(2) 0.7265(2) 0.0257(10) Uani 1 1 d . . . . .
C4 C 0.4508(3) 0.5015(2) 0.6605(2) 0.0279(10) Uani 1 1 d . . . . .
C5 C 0.4294(3) 0.4346(2) 0.6465(3) 0.0312(11) Uani 1 1 d . . . . .
H5 H 0.4182 0.4183 0.6021 0.037 Uiso 1 1 calc R . . . .
C6 C 0.4243(3) 0.3913(2) 0.6974(3) 0.0346(12) Uani 1 1 d . . . . .
H6 H 0.4098 0.3456 0.6874 0.042 Uiso 1 1 calc R . . . .
C7 C 0.4401(3) 0.4138(2) 0.7625(3) 0.0314(11) Uani 1 1 d . . . . .
H7 H 0.4356 0.3835 0.7963 0.038 Uiso 1 1 calc R . . . .
C8 C 0.4626(2) 0.4803(2) 0.7791(2) 0.0271(10) Uani 1 1 d . . . . .
C9 C 0.4832(3) 0.5087(2) 0.8478(2) 0.0301(11) Uani 1 1 d . . . . .
C10 C 0.4336(3) 0.5537(2) 0.8660(3) 0.0354(12) Uani 1 1 d . . . . .
C11 C 0.4574(3) 0.5854(3) 0.9280(3) 0.0423(13) Uani 1 1 d . . . . .
H11 H 0.4252 0.6167 0.9406 0.051 Uiso 1 1 calc R . . . .
C12 C 0.5266(3) 0.5721(3) 0.9711(3) 0.0459(14) Uani 1 1 d . . . . .
H12 H 0.5419 0.5946 1.0128 0.055 Uiso 1 1 calc R . . . .
C13 C 0.5741(3) 0.5263(3) 0.9544(3) 0.0436(13) Uani 1 1 d . . . . .
H13 H 0.6212 0.5166 0.9854 0.052 Uiso 1 1 calc R . . . .
C14 C 0.5539(3) 0.4940(2) 0.8926(3) 0.0348(12) Uani 1 1 d . . . . .
C15 C 0.6084(3) 0.4467(3) 0.8728(3) 0.0408(13) Uani 1 1 d . . . . .
H15 H 0.5782 0.4130 0.8405 0.049 Uiso 1 1 calc R . . . .
C16 C 0.6594(4) 0.4077(3) 0.9303(3) 0.0635(18) Uani 1 1 d . . . . .
H16A H 0.6945 0.4390 0.9597 0.095 Uiso 1 1 calc GR . . . .
H16B H 0.6876 0.3739 0.9131 0.095 Uiso 1 1 calc GR . . . .
H16C H 0.6292 0.3850 0.9554 0.095 Uiso 1 1 calc GR . . . .
C17 C 0.6545(3) 0.4873(3) 0.8369(3) 0.0565(17) Uani 1 1 d . . . . .
H17A H 0.6209 0.5132 0.8006 0.085 Uiso 1 1 calc GR . . . .
H17B H 0.6848 0.4564 0.8185 0.085 Uiso 1 1 calc GR . . . .
H17C H 0.6876 0.5184 0.8683 0.085 Uiso 1 1 calc GR . . . .
C18 C 0.3537(3) 0.5644(3) 0.8221(3) 0.0429(13) Uani 1 1 d . . . . .
H18 H 0.3520 0.5487 0.7763 0.052 Uiso 1 1 calc R . . . .
C19 C 0.3001(3) 0.5197(4) 0.8465(4) 0.067(2) Uani 1 1 d . . . . .
H19A H 0.3163 0.4725 0.8475 0.101 Uiso 1 1 calc GR . . . .
H19B H 0.2494 0.5242 0.8163 0.101 Uiso 1 1 calc GR . . . .
H19C H 0.3002 0.5338 0.8914 0.101 Uiso 1 1 calc GR . . . .
C20 C 0.3288(4) 0.6382(3) 0.8164(4) 0.075(2) Uani 1 1 d . . . . .
H20A H 0.3240 0.6538 0.8594 0.113 Uiso 1 1 calc GR . . . .
H20B H 0.2802 0.6423 0.7826 0.113 Uiso 1 1 calc GR . . . .
H20C H 0.3660 0.6659 0.8036 0.113 Uiso 1 1 calc GR . . . .
C21 C 0.4528(3) 0.5536(2) 0.6089(2) 0.0307(11) Uani 1 1 d . . . . .
C22 C 0.5209(3) 0.5706(3) 0.5971(3) 0.0402(13) Uani 1 1 d . . . . .
C23 C 0.5210(4) 0.6220(3) 0.5506(3) 0.0536(17) Uani 1 1 d . . . . .
H23 H 0.5663 0.6335 0.5409 0.064 Uiso 1 1 calc R . . . .
C24 C 0.4552(4) 0.6559(3) 0.5189(3) 0.0572(18) Uani 1 1 d . . . . .
H24 H 0.4557 0.6902 0.4873 0.069 Uiso 1 1 calc R . . . .
C25 C 0.3889(4) 0.6402(3) 0.5332(3) 0.0491(15) Uani 1 1 d . . . . .
H25 H 0.3445 0.6644 0.5119 0.059 Uiso 1 1 calc R . . . .
C26 C 0.3869(3) 0.5894(2) 0.5783(3) 0.0359(12) Uani 1 1 d . . . . .
C27 C 0.3137(3) 0.5730(3) 0.5938(3) 0.0426(13) Uani 1 1 d . . . . .
H27 H 0.3256 0.5407 0.6321 0.051 Uiso 1 1 calc R . . . .
C28 C 0.2598(4) 0.5378(5) 0.5354(4) 0.085(3) Uani 1 1 d . . . . .
H28A H 0.2476 0.5680 0.4967 0.127 Uiso 1 1 calc GR . . . .
H28B H 0.2138 0.5262 0.5469 0.127 Uiso 1 1 calc GR . . . .
H28C H 0.2831 0.4965 0.5247 0.127 Uiso 1 1 calc GR . . . .
C29 C 0.2785(4) 0.6353(4) 0.6148(5) 0.089(3) Uani 1 1 d . . . . .
H29A H 0.3132 0.6548 0.6548 0.134 Uiso 1 1 calc GR . . . .
H29B H 0.2317 0.6226 0.6245 0.134 Uiso 1 1 calc GR . . . .
H29C H 0.2677 0.6687 0.5788 0.134 Uiso 1 1 calc GR . . . .
C30 C 0.5935(3) 0.5358(3) 0.6325(3) 0.0482(15) Uani 1 1 d . . . . .
H30 H 0.5831 0.5066 0.6678 0.058 Uiso 1 1 calc R . . . .
C31 C 0.6553(3) 0.5845(4) 0.6671(4) 0.078(2) Uani 1 1 d . . . . .
H31A H 0.6711 0.6107 0.6337 0.117 Uiso 1 1 calc GR . . . .
H31B H 0.6982 0.5589 0.6946 0.117 Uiso 1 1 calc GR . . . .
H31C H 0.6367 0.6153 0.6955 0.117 Uiso 1 1 calc GR . . . .
C32 C 0.6195(4) 0.4902(4) 0.5865(4) 0.097(3) Uani 1 1 d . . . . .
H32A H 0.5803 0.4570 0.5671 0.146 Uiso 1 1 calc GR . . . .
H32B H 0.6652 0.4666 0.6115 0.146 Uiso 1 1 calc GR . . . .
H32C H 0.6300 0.5171 0.5510 0.146 Uiso 1 1 calc GR . . . .
C33 C 0.4571(2) 0.9599(2) 0.7171(2) 0.0262(10) Uani 1 1 d . . . . .
C34 C 0.4413(3) 0.9793(2) 0.6505(3) 0.0297(11) Uani 1 1 d . . . . .
C35 C 0.4123(3) 1.0441(2) 0.6335(3) 0.0347(12) Uani 1 1 d . . . . .
H35 H 0.4018 1.0597 0.5889 0.042 Uiso 1 1 calc R . . . .
C36 C 0.3989(3) 1.0854(2) 0.6822(3) 0.0369(12) Uani 1 1 d . . . . .
H36 H 0.3789 1.1294 0.6705 0.044 Uiso 1 1 calc R . . . .
C37 C 0.4139(3) 1.0640(2) 0.7475(3) 0.0349(12) Uani 1 1 d . . . . .
H37 H 0.4036 1.0933 0.7798 0.042 Uiso 1 1 calc R . . . .
C38 C 0.4440(3) 1.0000(2) 0.7667(3) 0.0302(11) Uani 1 1 d . . . . .
C39 C 0.4631(3) 0.9739(2) 0.8367(3) 0.0312(11) Uani 1 1 d . . . . .
C40 C 0.5299(3) 0.9947(2) 0.8823(3) 0.0363(12) Uani 1 1 d . . . . .
C41 C 0.5500(3) 0.9660(3) 0.9452(3) 0.0472(14) Uani 1 1 d . . . . .
H41 H 0.5952 0.9797 0.9768 0.057 Uiso 1 1 calc R . . . .
C42 C 0.5054(4) 0.9179(3) 0.9626(3) 0.0525(15) Uani 1 1 d . . . . .
H42 H 0.5201 0.8986 1.0059 0.063 Uiso 1 1 calc R . . . .
C43 C 0.4396(3) 0.8980(3) 0.9175(3) 0.0426(13) Uani 1 1 d . . . . .
H43 H 0.4093 0.8649 0.9302 0.051 Uiso 1 1 calc R . . . .
C44 C 0.4167(3) 0.9251(2) 0.8539(3) 0.0355(12) Uani 1 1 d . . . . .
C45 C 0.3424(3) 0.9044(3) 0.8061(3) 0.0439(13) Uani 1 1 d . . . . .
H45 H 0.3428 0.9191 0.7605 0.053 Uiso 1 1 calc R . . . .
C46 C 0.3292(4) 0.8273(3) 0.8037(4) 0.070(2) Uani 1 1 d . . . . .
H46A H 0.3730 0.8043 0.7968 0.106 Uiso 1 1 calc GR . . . .
H46B H 0.2847 0.8165 0.7670 0.106 Uiso 1 1 calc GR . . . .
H46C H 0.3215 0.8123 0.8459 0.106 Uiso 1 1 calc GR . . . .
C47 C 0.2783(3) 0.9417(3) 0.8231(4) 0.0640(18) Uani 1 1 d . . . . .
H47A H 0.2753 0.9271 0.8670 0.096 Uiso 1 1 calc GR . . . .
H47B H 0.2310 0.9315 0.7895 0.096 Uiso 1 1 calc GR . . . .
H47C H 0.2876 0.9905 0.8239 0.096 Uiso 1 1 calc GR . . . .
C48 C 0.5822(3) 1.0449(3) 0.8628(3) 0.0427(13) Uani 1 1 d . . . . .
H48 H 0.5516 1.0718 0.8241 0.051 Uiso 1 1 calc R . . . .
C49 C 0.6196(4) 1.0947(3) 0.9178(3) 0.0639(18) Uani 1 1 d . . . . .
H49A H 0.5811 1.1188 0.9324 0.096 Uiso 1 1 calc GR . . . .
H49B H 0.6494 1.1273 0.9008 0.096 Uiso 1 1 calc GR . . . .
H49C H 0.6524 1.0700 0.9555 0.096 Uiso 1 1 calc GR . . . .
C50 C 0.6418(3) 1.0069(3) 0.8396(4) 0.0614(18) Uani 1 1 d . . . . .
H50A H 0.6729 0.9802 0.8765 0.092 Uiso 1 1 calc GR . . . .
H50B H 0.6733 1.0395 0.8246 0.092 Uiso 1 1 calc GR . . . .
H50C H 0.6173 0.9768 0.8027 0.092 Uiso 1 1 calc GR . . . .
C51 C 0.4566(3) 0.9297(2) 0.6015(2) 0.0300(11) Uani 1 1 d . . . . .
C52 C 0.4001(3) 0.8844(2) 0.5693(3) 0.0350(12) Uani 1 1 d . . . . .
C53 C 0.4168(3) 0.8356(2) 0.5270(3) 0.0402(13) Uani 1 1 d . . . . .
H53 H 0.3793 0.8044 0.5045 0.048 Uiso 1 1 calc R . . . .
C54 C 0.4879(3) 0.8326(3) 0.5177(3) 0.0442(14) Uani 1 1 d . . . . .
H54 H 0.4986 0.7999 0.4884 0.053 Uiso 1 1 calc R . . . .
C55 C 0.5429(3) 0.8771(3) 0.5512(3) 0.0446(13) Uani 1 1 d . . . . .
H55 H 0.5915 0.8743 0.5451 0.054 Uiso 1 1 calc R . . . .
C56 C 0.5287(3) 0.9261(3) 0.5938(3) 0.0368(12) Uani 1 1 d . . . . .
C57 C 0.5921(3) 0.9715(3) 0.6317(3) 0.0483(15) Uani 1 1 d . . . . .
H57 H 0.5720 1.0020 0.6607 0.058 Uiso 1 1 calc R . . . .
C58 C 0.6557(3) 0.9302(4) 0.6770(3) 0.0604(18) Uani 1 1 d . . . . .
H58A H 0.6362 0.9029 0.7074 0.091 Uiso 1 1 calc GR . . . .
H58B H 0.6947 0.9608 0.7028 0.091 Uiso 1 1 calc GR . . . .
H58C H 0.6772 0.9003 0.6498 0.091 Uiso 1 1 calc GR . . . .
C59 C 0.6214(4) 1.0160(3) 0.5852(4) 0.0667(19) Uani 1 1 d . . . . .
H59A H 0.6449 0.9875 0.5585 0.100 Uiso 1 1 calc GR . . . .
H59B H 0.6585 1.0478 0.6115 0.100 Uiso 1 1 calc GR . . . .
H59C H 0.5797 1.0411 0.5557 0.100 Uiso 1 1 calc GR . . . .
C60 C 0.3225(3) 0.8869(3) 0.5800(3) 0.0448(14) Uani 1 1 d . . . . .
H60 H 0.3281 0.9124 0.6224 0.054 Uiso 0.56(3) 1 calc R . P A 1
H60A H 0.3163 0.9331 0.5972 0.054 Uiso 0.44(3) 1 calc R . P A 2
C61 C 0.2710(8) 0.9242(10) 0.5290(8) 0.062(5) Uani 0.56(3) 1 d . . P A 1
H61A H 0.2846 0.9723 0.5334 0.094 Uiso 0.56(3) 1 calc GR . P A 1
H61B H 0.2203 0.9185 0.5333 0.094 Uiso 0.56(3) 1 calc GR . P A 1
H61C H 0.2728 0.9077 0.4854 0.094 Uiso 0.56(3) 1 calc GR . P A 1
C62 C 0.2970(9) 0.8157(7) 0.5915(13) 0.062(5) Uani 0.56(3) 1 d . . P A 1
H62A H 0.2890 0.7891 0.5506 0.094 Uiso 0.56(3) 1 calc GR . P A 1
H62B H 0.2500 0.8184 0.6038 0.094 Uiso 0.56(3) 1 calc GR . P A 1
H62C H 0.3356 0.7940 0.6275 0.094 Uiso 0.56(3) 1 calc GR . P A 1
C61A C 0.2560(9) 0.8777(17) 0.5074(12) 0.084(9) Uani 0.44(3) 1 d . . P A 2
H61D H 0.2629 0.9119 0.4758 0.127 Uiso 0.44(3) 1 calc GR . P A 2
H61E H 0.2065 0.8833 0.5145 0.127 Uiso 0.44(3) 1 calc GR . P A 2
H61F H 0.2597 0.8325 0.4894 0.127 Uiso 0.44(3) 1 calc GR . P A 2
C62A C 0.3055(10) 0.8382(13) 0.6261(11) 0.056(5) Uani 0.44(3) 1 d . . P A 2
H62D H 0.3140 0.7923 0.6123 0.084 Uiso 0.44(3) 1 calc GR . P A 2
H62E H 0.2530 0.8431 0.6257 0.084 Uiso 0.44(3) 1 calc GR . P A 2
H62F H 0.3381 0.8466 0.6711 0.084 Uiso 0.44(3) 1 calc GR . P A 2
S1 S 0.65093(10) 0.76011(9) 0.44012(10) 0.0385(4) Uani 0.732(2) 1 d . U P B 1
S1A S 0.6664(3) 0.7517(2) 0.4867(3) 0.0385(4) Uani 0.268(2) 1 d . U P B 2
F1 F 0.7427(4) 0.7220(4) 0.5530(3) 0.0969(19) Uani 0.732(2) 1 d . U P B 1
F2 F 0.7339(5) 0.6527(4) 0.4705(4) 0.090(2) Uani 0.732(2) 1 d . U P B 1
F3 F 0.7993(4) 0.7438(3) 0.4783(4) 0.0715(15) Uani 0.732(2) 1 d . U P B 1
F1A F 0.7099(7) 0.7403(6) 0.3789(6) 0.051(2) Uani 0.268(2) 1 d . U P B 2
F2A F 0.7536(15) 0.6654(11) 0.4514(13) 0.090(2) Uani 0.268(2) 1 d . U P B 2
F3A F 0.7926(11) 0.7706(9) 0.4630(11) 0.0715(15) Uani 0.268(2) 1 d . U P B 2
O1 O 0.5966(2) 0.7192(2) 0.4557(2) 0.0684(13) Uani 1 1 d . . . . .
O3 O 0.6587(3) 0.8272(2) 0.4678(2) 0.0708(14) Uani 1 1 d . . . . .
O2 O 0.6556(4) 0.7544(3) 0.3728(3) 0.0507(13) Uani 0.732(2) 1 d . . P B 1
O3A O 0.7028(10) 0.7451(8) 0.5554(7) 0.0507(13) Uani 0.268(2) 1 d . . P B 2
C81 C 0.7356(5) 0.7204(5) 0.4883(5) 0.0594(14) Uani 0.732(2) 1 d . U P B 1
C81A C 0.7299(14) 0.7335(13) 0.4415(14) 0.0594(14) Uani 0.268(2) 1 d . U P B 2
C75 C 0.1312(4) 0.7455(3) 0.6511(4) 0.0623(17) Uani 1 1 d . . . . .
H75 H 0.1843 0.7430 0.6623 0.075 Uiso 1 1 calc R . . . .
C76 C 0.0903(5) 0.7555(4) 0.5873(4) 0.080(2) Uani 1 1 d . . . . .
H76 H 0.1154 0.7596 0.5539 0.096 Uiso 1 1 calc R . . . .
C77 C 0.0147(5) 0.7599(4) 0.5696(5) 0.088(3) Uani 1 1 d . . . . .
H77 H -0.0130 0.7669 0.5245 0.106 Uiso 1 1 calc R . . . .
C78 C -0.0214(4) 0.7541(3) 0.6182(5) 0.078(2) Uani 1 1 d . . . . .
H78 H -0.0744 0.7578 0.6069 0.094 Uiso 1 1 calc R . . . .
C79 C 0.0189(5) 0.7431(3) 0.6826(5) 0.072(2) Uani 1 1 d . . . . .
H79 H -0.0062 0.7382 0.7160 0.086 Uiso 1 1 calc R . . . .
C80 C 0.0952(5) 0.7390(3) 0.6993(4) 0.0626(18) Uani 1 1 d . . . . .
H80 H 0.1232 0.7316 0.7443 0.075 Uiso 1 1 calc R . . . .
C69 C 0.8306(4) 0.7806(4) 0.7302(4) 0.076(2) Uani 1 1 d . . . . .
H69 H 0.7970 0.8073 0.6972 0.091 Uiso 1 1 calc R . . . .
C70 C 0.8255(4) 0.7117(4) 0.7270(4) 0.075(2) Uani 1 1 d . . . . .
H70 H 0.7889 0.6901 0.6919 0.091 Uiso 1 1 calc R . . . .
C71 C 0.8737(5) 0.6746(4) 0.7749(4) 0.077(2) Uani 1 1 d . . . . .
H71 H 0.8702 0.6267 0.7732 0.092 Uiso 1 1 calc R . . . .
C72 C 0.9264(4) 0.7042(4) 0.8246(4) 0.073(2) Uani 1 1 d . . . . .
H72 H 0.9597 0.6771 0.8575 0.088 Uiso 1 1 calc R . . . .
C73 C 0.9319(4) 0.7727(4) 0.8279(3) 0.0658(19) Uani 1 1 d . . . . .
H73 H 0.9693 0.7933 0.8631 0.079 Uiso 1 1 calc R . . . .
C74 C 0.8845(4) 0.8117(4) 0.7813(4) 0.073(2) Uani 1 1 d . . . . .
H74 H 0.8882 0.8596 0.7836 0.088 Uiso 1 1 calc R . . . .
C63 C 0.5914(5) 0.7522(6) 0.8874(4) 0.089(3) Uani 1 1 d . . . . .
H63 H 0.5437 0.7526 0.8956 0.107 Uiso 1 1 calc R . . . .
C64 C 0.6228(6) 0.6949(5) 0.8758(4) 0.093(3) Uani 1 1 d . . . . .
H64 H 0.5976 0.6533 0.8771 0.111 Uiso 1 1 calc R . . . .
C65 C 0.6909(6) 0.6940(4) 0.8620(5) 0.093(3) Uani 1 1 d . . . . .
H65 H 0.7120 0.6523 0.8538 0.112 Uiso 1 1 calc R . . . .
C66 C 0.7271(4) 0.7518(4) 0.8603(4) 0.075(2) Uani 1 1 d . . . . .
H66 H 0.7734 0.7509 0.8495 0.090 Uiso 1 1 calc R . . . .
C67 C 0.6995(4) 0.8118(4) 0.8736(4) 0.071(2) Uani 1 1 d . . . . .
H67 H 0.7266 0.8525 0.8735 0.086 Uiso 1 1 calc R . . . .
C68 C 0.6321(5) 0.8127(5) 0.8870(4) 0.088(3) Uani 1 1 d . . . . .
H68 H 0.6121 0.8546 0.8962 0.105 Uiso 1 1 calc R . . . .


_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 Ag1 2.6463(5) . ?
Pt1 C1 1.923(5) . ?
Pt1 C2 1.909(4) . ?
Ag1 C24 2.587(5) . ?
Ag1 C53 2.633(5) . ?
N1 C1 1.150(6) . ?
N1 C3 1.400(5) . ?
N2 C2 1.160(6) . ?
N2 C33 1.399(5) . ?
C3 C4 1.389(7) . ?
C3 C8 1.396(7) . ?
C4 C5 1.389(6) . ?
C4 C21 1.500(7) . ?
C5 H5 0.9500 . ?
C5 C6 1.392(7) . ?
C6 H6 0.9500 . ?
C6 C7 1.383(7) . ?
C7 H7 0.9500 . ?
C7 C8 1.394(6) . ?
C8 C9 1.490(7) . ?
C9 C10 1.411(7) . ?
C9 C14 1.410(7) . ?
C10 C11 1.396(7) . ?
C10 C18 1.524(7) . ?
C11 H11 0.9500 . ?
C11 C12 1.370(8) . ?
C12 H12 0.9500 . ?
C12 C13 1.377(8) . ?
C13 H13 0.9500 . ?
C13 C14 1.397(7) . ?
C14 C15 1.521(7) . ?
C15 H15 1.0000 . ?
C15 C16 1.516(8) . ?
C15 C17 1.523(8) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18 1.0000 . ?
C18 C19 1.525(8) . ?
C18 C20 1.525(8) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.399(7) . ?
C21 C26 1.403(7) . ?
C22 C23 1.408(8) . ?
C22 C30 1.509(8) . ?
C23 H23 0.9500 . ?
C23 C24 1.388(9) . ?
C24 H24 0.9500 . ?
C24 C25 1.384(9) . ?
C25 H25 0.9500 . ?
C25 C26 1.387(7) . ?
C26 C27 1.522(8) . ?
C27 H27 1.0000 . ?
C27 C28 1.513(8) . ?
C27 C29 1.518(8) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30 1.0000 . ?
C30 C31 1.518(8) . ?
C30 C32 1.496(8) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.394(7) . ?
C33 C38 1.383(6) . ?
C34 C35 1.396(6) . ?
C34 C51 1.505(7) . ?
C35 H35 0.9500 . ?
C35 C36 1.383(7) . ?
C36 H36 0.9500 . ?
C36 C37 1.382(7) . ?
C37 H37 0.9500 . ?
C37 C38 1.396(6) . ?
C38 C39 1.500(7) . ?
C39 C40 1.398(7) . ?
C39 C44 1.408(7) . ?
C40 C41 1.386(8) . ?
C40 C48 1.524(7) . ?
C41 H41 0.9500 . ?
C41 C42 1.377(8) . ?
C42 H42 0.9500 . ?
C42 C43 1.374(8) . ?
C43 H43 0.9500 . ?
C43 C44 1.386(8) . ?
C44 C45 1.515(7) . ?
C45 H45 1.0000 . ?
C45 C46 1.543(7) . ?
C45 C47 1.528(8) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48 1.0000 . ?
C48 C49 1.525(8) . ?
C48 C50 1.528(8) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 C52 1.401(7) . ?
C51 C56 1.396(7) . ?
C52 C53 1.404(7) . ?
C52 C60 1.523(7) . ?
C53 H53 0.9500 . ?
C53 C54 1.393(8) . ?
C54 H54 0.9500 . ?
C54 C55 1.381(8) . ?
C55 H55 0.9500 . ?
C55 C56 1.392(7) . ?
C56 C57 1.517(8) . ?
C57 H57 1.0000 . ?
C57 C58 1.527(8) . ?
C57 C59 1.524(8) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60 1.0000 . ?
C60 H60A 1.0000 . ?
C60 C61 1.422(13) . ?
C60 C62 1.527(14) . ?
C60 C61A 1.68(2) . ?
C60 C62A 1.460(19) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C61A H61D 0.9800 . ?
C61A H61E 0.9800 . ?
C61A H61F 0.9800 . ?
C62A H62D 0.9800 . ?
C62A H62E 0.9800 . ?
C62A H62F 0.9800 . ?
S1 O1 1.404(5) . ?
S1 O3 1.438(4) . ?
S1 O2 1.443(6) . ?
S1 C81 1.793(9) . ?
S1A O1 1.430(7) . ?
S1A O3 1.541(6) . ?
S1A O3A 1.412(16) . ?
S1A C81A 1.75(3) . ?
F1 C81 1.324(11) . ?
F2 C81 1.388(12) . ?
F3 C81 1.345(12) . ?
F1A C81A 1.26(3) . ?
F2A C81A 1.41(3) . ?
F3A C81A 1.34(3) . ?
C75 H75 0.9500 . ?
C75 C76 1.351(10) . ?
C75 C80 1.369(10) . ?
C76 H76 0.9500 . ?
C76 C77 1.352(12) . ?
C77 H77 0.9500 . ?
C77 C78 1.374(12) . ?
C78 H78 0.9500 . ?
C78 C79 1.363(12) . ?
C79 H79 0.9500 . ?
C79 C80 1.363(11) . ?
C80 H80 0.9500 . ?
C69 H69 0.9500 . ?
C69 C70 1.366(11) . ?
C69 C74 1.386(10) . ?
C70 H70 0.9500 . ?
C70 C71 1.354(10) . ?
C71 H71 0.9500 . ?
C71 C72 1.345(11) . ?
C72 H72 0.9500 . ?
C72 C73 1.359(11) . ?
C73 H73 0.9500 . ?
C73 C74 1.355(10) . ?
C74 H74 0.9500 . ?
C63 H63 0.9500 . ?
C63 C64 1.329(12) . ?
C63 C68 1.418(12) . ?
C64 H64 0.9500 . ?
C64 C65 1.377(12) . ?
C65 H65 0.9500 . ?
C65 C66 1.333(10) . ?
C66 H66 0.9500 . ?
C66 C67 1.352(10) . ?
C67 H67 0.9500 . ?
C67 C68 1.360(11) . ?
C68 H68 0.9500 . ?

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
C1 Pt1 Ag1 86.72(15) . . ?
C2 Pt1 Ag1 84.90(14) . . ?
C2 Pt1 C1 164.39(19) . . ?
C24 Ag1 Pt1 138.31(14) . . ?
C24 Ag1 C53 88.31(19) . . ?
C53 Ag1 Pt1 131.56(12) . . ?
C1 N1 C3 169.2(5) . . ?
C2 N2 C33 170.5(5) . . ?
N1 C1 Pt1 172.9(5) . . ?
N2 C2 Pt1 171.2(4) . . ?
C4 C3 N1 116.7(4) . . ?
C4 C3 C8 124.8(4) . . ?
C8 C3 N1 118.5(4) . . ?
C3 C4 C21 118.3(4) . . ?
C5 C4 C3 117.0(4) . . ?
C5 C4 C21 124.5(4) . . ?
C4 C5 H5 119.9 . . ?
C4 C5 C6 120.2(5) . . ?
C6 C5 H5 119.9 . . ?
C5 C6 H6 119.5 . . ?
C7 C6 C5 121.0(4) . . ?
C7 C6 H6 119.5 . . ?
C6 C7 H7 119.5 . . ?
C6 C7 C8 121.0(5) . . ?
C8 C7 H7 119.5 . . ?
C3 C8 C9 119.0(4) . . ?
C7 C8 C3 116.0(4) . . ?
C7 C8 C9 125.0(4) . . ?
C10 C9 C8 119.3(4) . . ?
C14 C9 C8 120.1(4) . . ?
C14 C9 C10 120.5(5) . . ?
C9 C10 C18 121.8(5) . . ?
C11 C10 C9 118.3(5) . . ?
C11 C10 C18 119.7(5) . . ?
C10 C11 H11 119.4 . . ?
C12 C11 C10 121.1(5) . . ?
C12 C11 H11 119.4 . . ?
C11 C12 H12 119.7 . . ?
C11 C12 C13 120.6(5) . . ?
C13 C12 H12 119.7 . . ?
C12 C13 H13 119.6 . . ?
C12 C13 C14 120.8(5) . . ?
C14 C13 H13 119.6 . . ?
C9 C14 C15 120.9(5) . . ?
C13 C14 C9 118.5(5) . . ?
C13 C14 C15 120.6(5) . . ?
C14 C15 H15 107.7 . . ?
C14 C15 C17 108.9(4) . . ?
C16 C15 C14 114.3(5) . . ?
C16 C15 H15 107.7 . . ?
C16 C15 C17 110.3(5) . . ?
C17 C15 H15 107.7 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C10 C18 H18 107.2 . . ?
C10 C18 C19 109.6(5) . . ?
C10 C18 C20 113.8(5) . . ?
C19 C18 H18 107.2 . . ?
C20 C18 H18 107.2 . . ?
C20 C18 C19 111.5(5) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 C4 120.1(5) . . ?
C22 C21 C26 121.0(5) . . ?
C26 C21 C4 118.5(4) . . ?
C21 C22 C23 118.4(5) . . ?
C21 C22 C30 122.1(5) . . ?
C23 C22 C30 119.5(5) . . ?
C22 C23 H23 119.8 . . ?
C24 C23 C22 120.4(6) . . ?
C24 C23 H23 119.8 . . ?
Ag1 C24 H24 92.0 . . ?
C23 C24 Ag1 90.5(4) . . ?
C23 C24 H24 119.8 . . ?
C25 C24 Ag1 87.4(4) . . ?
C25 C24 C23 120.4(5) . . ?
C25 C24 H24 119.8 . . ?
C24 C25 H25 119.7 . . ?
C24 C25 C26 120.6(6) . . ?
C26 C25 H25 119.7 . . ?
C21 C26 C27 121.0(4) . . ?
C25 C26 C21 119.1(5) . . ?
C25 C26 C27 119.9(5) . . ?
C26 C27 H27 107.4 . . ?
C28 C27 C26 110.6(5) . . ?
C28 C27 H27 107.4 . . ?
C28 C27 C29 111.5(6) . . ?
C29 C27 C26 112.1(5) . . ?
C29 C27 H27 107.4 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C22 C30 H30 107.0 . . ?
C22 C30 C31 113.4(5) . . ?
C31 C30 H30 107.0 . . ?
C32 C30 C22 111.5(5) . . ?
C32 C30 H30 107.0 . . ?
C32 C30 C31 110.5(5) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 N2 117.0(4) . . ?
C38 C33 N2 118.7(4) . . ?
C38 C33 C34 124.2(4) . . ?
C33 C34 C35 117.6(4) . . ?
C33 C34 C51 118.4(4) . . ?
C35 C34 C51 124.0(5) . . ?
C34 C35 H35 120.3 . . ?
C36 C35 C34 119.4(5) . . ?
C36 C35 H35 120.3 . . ?
C35 C36 H36 119.3 . . ?
C37 C36 C35 121.4(4) . . ?
C37 C36 H36 119.3 . . ?
C36 C37 H37 119.5 . . ?
C36 C37 C38 120.9(5) . . ?
C38 C37 H37 119.5 . . ?
C33 C38 C37 116.5(5) . . ?
C33 C38 C39 119.6(4) . . ?
C37 C38 C39 123.9(4) . . ?
C40 C39 C38 118.9(4) . . ?
C40 C39 C44 121.2(5) . . ?
C44 C39 C38 119.7(4) . . ?
C39 C40 C48 121.4(5) . . ?
C41 C40 C39 118.4(5) . . ?
C41 C40 C48 120.1(5) . . ?
C40 C41 H41 119.5 . . ?
C42 C41 C40 121.1(6) . . ?
C42 C41 H41 119.5 . . ?
C41 C42 H42 120.0 . . ?
C43 C42 C41 120.1(6) . . ?
C43 C42 H42 120.0 . . ?
C42 C43 H43 119.3 . . ?
C42 C43 C44 121.3(5) . . ?
C44 C43 H43 119.3 . . ?
C39 C44 C45 121.7(5) . . ?
C43 C44 C39 117.9(5) . . ?
C43 C44 C45 120.4(5) . . ?
C44 C45 H45 107.5 . . ?
C44 C45 C46 113.3(5) . . ?
C44 C45 C47 109.9(5) . . ?
C46 C45 H45 107.5 . . ?
C47 C45 H45 107.5 . . ?
C47 C45 C46 110.9(5) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C40 C48 H48 107.6 . . ?
C40 C48 C49 114.0(5) . . ?
C40 C48 C50 109.9(4) . . ?
C49 C48 H48 107.6 . . ?
C49 C48 C50 110.0(5) . . ?
C50 C48 H48 107.6 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C48 C50 H50A 109.5 . . ?
C48 C50 H50B 109.5 . . ?
C48 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C52 C51 C34 118.9(4) . . ?
C56 C51 C34 119.1(4) . . ?
C56 C51 C52 121.7(5) . . ?
C51 C52 C53 118.2(5) . . ?
C51 C52 C60 121.5(5) . . ?
C53 C52 C60 120.3(5) . . ?
Ag1 C53 H53 90.8 . . ?
C52 C53 Ag1 99.9(3) . . ?
C52 C53 H53 119.7 . . ?
C54 C53 Ag1 79.3(3) . . ?
C54 C53 C52 120.5(5) . . ?
C54 C53 H53 119.7 . . ?
C53 C54 H54 120.1 . . ?
C55 C54 C53 119.8(5) . . ?
C55 C54 H54 120.1 . . ?
C54 C55 H55 119.3 . . ?
C54 C55 C56 121.4(5) . . ?
C56 C55 H55 119.3 . . ?
C51 C56 C57 122.6(5) . . ?
C55 C56 C51 118.3(5) . . ?
C55 C56 C57 119.1(5) . . ?
C56 C57 H57 107.7 . . ?
C56 C57 C58 111.0(5) . . ?
C56 C57 C59 111.9(5) . . ?
C58 C57 H57 107.7 . . ?
C59 C57 H57 107.7 . . ?
C59 C57 C58 110.5(5) . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C52 C60 H60 106.4 . . ?
C52 C60 H60A 107.1 . . ?
C52 C60 C62 110.1(7) . . ?
C52 C60 C61A 110.4(9) . . ?
C61 C60 C52 111.8(7) . . ?
C61 C60 H60 106.4 . . ?
C61 C60 C62 115.1(9) . . ?
C62 C60 H60 106.4 . . ?
C61A C60 H60A 107.1 . . ?
C62A C60 C52 117.9(9) . . ?
C62A C60 H60A 107.1 . . ?
C62A C60 C61A 106.6(10) . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C60 C62 H62A 109.5 . . ?
C60 C62 H62B 109.5 . . ?
C60 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C60 C61A H61D 109.5 . . ?
C60 C61A H61E 109.5 . . ?
C60 C61A H61F 109.5 . . ?
H61D C61A H61E 109.5 . . ?
H61D C61A H61F 109.5 . . ?
H61E C61A H61F 109.5 . . ?
C60 C62A H62D 109.5 . . ?
C60 C62A H62E 109.5 . . ?
C60 C62A H62F 109.5 . . ?
H62D C62A H62E 109.5 . . ?
H62D C62A H62F 109.5 . . ?
H62E C62A H62F 109.5 . . ?
O1 S1 O3 115.8(3) . . ?
O1 S1 O2 115.4(3) . . ?
O1 S1 C81 101.0(4) . . ?
O3 S1 O2 116.1(3) . . ?
O3 S1 C81 101.9(4) . . ?
O2 S1 C81 103.3(4) . . ?
O1 S1A O3 108.2(4) . . ?
O1 S1A C81A 109.2(9) . . ?
O3 S1A C81A 95.0(9) . . ?
O3A S1A O1 122.2(8) . . ?
O3A S1A O3 109.5(7) . . ?
O3A S1A C81A 109.4(11) . . ?
F1 C81 S1 112.5(7) . . ?
F1 C81 F2 106.7(8) . . ?
F1 C81 F3 108.4(8) . . ?
F2 C81 S1 108.8(7) . . ?
F3 C81 S1 115.7(7) . . ?
F3 C81 F2 104.1(8) . . ?
F1A C81A S1A 119.7(17) . . ?
F1A C81A F2A 104(2) . . ?
F1A C81A F3A 105(2) . . ?
F2A C81A S1A 110(2) . . ?
F3A C81A S1A 111.3(19) . . ?
F3A C81A F2A 105(2) . . ?
C76 C75 H75 120.4 . . ?
C76 C75 C80 119.2(7) . . ?
C80 C75 H75 120.4 . . ?
C75 C76 H76 119.0 . . ?
C75 C76 C77 122.0(8) . . ?
C77 C76 H76 119.0 . . ?
C76 C77 H77 120.6 . . ?
C76 C77 C78 118.8(8) . . ?
C78 C77 H77 120.6 . . ?
C77 C78 H78 120.0 . . ?
C79 C78 C77 120.0(7) . . ?
C79 C78 H78 120.0 . . ?
C78 C79 H79 119.9 . . ?
C78 C79 C80 120.2(7) . . ?
C80 C79 H79 119.9 . . ?
C75 C80 H80 120.1 . . ?
C79 C80 C75 119.8(7) . . ?
C79 C80 H80 120.1 . . ?
C70 C69 H69 119.8 . . ?
C70 C69 C74 120.3(7) . . ?
C74 C69 H69 119.8 . . ?
C69 C70 H70 120.6 . . ?
C71 C70 C69 118.8(7) . . ?
C71 C70 H70 120.6 . . ?
C70 C71 H71 119.3 . . ?
C72 C71 C70 121.5(8) . . ?
C72 C71 H71 119.3 . . ?
C71 C72 H72 120.0 . . ?
C71 C72 C73 120.1(7) . . ?
C73 C72 H72 120.0 . . ?
C72 C73 H73 119.8 . . ?
C74 C73 C72 120.4(7) . . ?
C74 C73 H73 119.8 . . ?
C69 C74 H74 120.5 . . ?
C73 C74 C69 119.0(7) . . ?
C73 C74 H74 120.5 . . ?
C64 C63 H63 121.4 . . ?
C64 C63 C68 117.1(8) . . ?
C68 C63 H63 121.4 . . ?
C63 C64 H64 119.1 . . ?
C63 C64 C65 121.8(8) . . ?
C65 C64 H64 119.1 . . ?
C64 C65 H65 120.1 . . ?
C66 C65 C64 119.8(8) . . ?
C66 C65 H65 120.1 . . ?
C65 C66 H66 119.3 . . ?
C65 C66 C67 121.5(8) . . ?
C67 C66 H66 119.3 . . ?
C66 C67 H67 120.6 . . ?
C66 C67 C68 118.8(7) . . ?
C68 C67 H67 120.6 . . ?
C63 C68 H68 119.5 . . ?
C67 C68 C63 121.0(8) . . ?
C67 C68 H68 119.5 . . ?

_shelx_SHELXL_version_number     2014/7
_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_JFig671
_database_code_depnum_ccdc_archive 'CCDC 1414417'
_audit_update_record             
;
2015-07-22 deposited with the CCDC.
2015-09-17 downloaded from the CCDC.
;
_audit_creation_date             2015-07-14
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2014/6
_chemical_name_common            '[TlPt(CNArDipp2)2]OTf'
_chemical_name_systematic        ?
_chemical_formula_moiety         'C62 H74 N2 Pt Tl, C F3 O3 S, 2(C4 H10 O)'
_chemical_formula_sum            'C71 H94 F3 N2 O5 Pt S Tl'
_chemical_formula_weight         1544.00
_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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tl Tl -2.8358 9.6688 '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                   13.9500(8)
_cell_length_b                   16.2777(10)
_cell_length_c                   17.6213(10)
_cell_angle_alpha                66.887(3)
_cell_angle_beta                 70.018(3)
_cell_angle_gamma                71.465(3)
_cell_volume                     3379.6(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9942
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.39
_cell_measurement_theta_min      2.33
_shelx_estimated_absorpt_T_max   0.788
_shelx_estimated_absorpt_T_min   0.459
_exptl_absorpt_coefficient_mu    4.537
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5046
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0940 before and 0.0526 after correction.
The Ratio of minimum to maximum transmission is 0.6771.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Yellow
_exptl_crystal_colour_primary    Yellow
_exptl_crystal_density_diffrn    1.517
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1552
_exptl_crystal_size_max          0.203
_exptl_crystal_size_mid          0.151
_exptl_crystal_size_min          0.055
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0365
_diffrn_reflns_av_unetI/netI     0.0289
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            69661
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.408
_diffrn_reflns_theta_min         2.288
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker Photon-100 area detector'
_diffrn_detector_area_resol_mean 10.5
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'four-circle KAPPA diffractometer'
_diffrn_measurement_device_type  'Bruker Photon100 Imus'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'Double Bounce Multilayer Mirror'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\mus'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10267
_reflns_number_total             12410
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'APEX2 v2013.6-2 (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         2.795
_refine_diff_density_min         -2.750
_refine_diff_density_rms         0.105
_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     683
_refine_ls_number_reflns         12410
_refine_ls_number_restraints     57
_refine_ls_R_factor_all          0.0468
_refine_ls_R_factor_gt           0.0344
_refine_ls_restrained_S_all      1.104
_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)+(0.0273P)²+11.3561P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0737
_refine_ls_wR_factor_ref         0.0790
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid body (RIGU) restrains
 F1, F3, F2, C63, S1, O3, O1, O2
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
3.a Ternary CH refined with riding coordinates:
 C30(H30), C15(H15), C18(H18), C27(H27), C54(H54), C57(H57), C45(H45), C60(H60)
3.b Aromatic/amide H refined with riding coordinates:
 C13(H13), C12(H12), C11(H11), C7(H7), C6(H6), C5(H5), C23(H23), C24(H24),
 C25(H25), C37(H37), C36(H36), C35(H35), C50(H50), C51(H51), C52(H52), C41(H41),
  C42(H42), C43(H43)
3.c Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C20(H20A,H20B,H20C), C19(H19A,H19B,
 H19C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C28(H28A,H28B,H28C), C29(H29A,
 H29B,H29C), C56(H56A,H56B,H56C), C55(H55A,H55B,H55C), C58(H58A,H58B,H58C),
 C59(H59A,H59B,H59C), C47(H47A,H47B,H47C), C46(H46A,H46B,H46C), C61(H61A,H61B,
 H61C), C62(H62A,H62B,H62C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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 0.30612(2) 0.35144(2) 0.25835(2) 0.02800(6) Uani 1 1 d . . . . .
Tl1 Tl 0.16786(2) 0.39667(2) 0.40583(2) 0.04336(7) Uani 1 1 d . . . . .
S1 S -0.02697(12) 0.58321(12) 0.34143(9) 0.0513(4) Uani 1 1 d . U . . .
O1 O -0.0212(4) 0.4890(3) 0.3602(3) 0.0681(12) Uani 1 1 d . U . . .
O2 O -0.1269(4) 0.6415(4) 0.3581(4) 0.0980(17) Uani 1 1 d . U . . .
O3 O 0.0476(5) 0.5983(4) 0.3695(4) 0.1036(18) Uani 1 1 d . U . . .
N1 N 0.4882(3) 0.4304(3) 0.2402(2) 0.0296(9) Uani 1 1 d . . . . .
F2 F 0.1151(4) 0.5730(4) 0.2040(3) 0.133(2) Uani 1 1 d . U . . .
F3 F 0.0249(4) 0.7042(4) 0.1946(4) 0.148(2) Uani 1 1 d . U . . .
C30 C 0.4899(4) 0.3511(4) 0.4577(3) 0.0344(12) Uani 1 1 d . . . . .
H30 H 0.5535 0.3523 0.4091 0.041 Uiso 1 1 calc R . . . .
N2 N 0.1947(3) 0.2192(3) 0.2539(2) 0.0244(8) Uani 1 1 d . . . . .
C1 C 0.4141(4) 0.4069(3) 0.2487(3) 0.0305(11) Uani 1 1 d . . . . .
C3 C 0.5710(4) 0.4584(3) 0.2437(3) 0.0281(10) Uani 1 1 d . . . . .
C8 C 0.6686(4) 0.4404(3) 0.1891(3) 0.0272(10) Uani 1 1 d . . . . .
C9 C 0.6840(3) 0.3922(3) 0.1274(3) 0.0260(10) Uani 1 1 d . . . . .
C14 C 0.6893(3) 0.4442(3) 0.0411(3) 0.0280(10) Uani 1 1 d . . . . .
C15 C 0.6787(4) 0.5470(4) 0.0100(3) 0.0337(11) Uani 1 1 d . . . . .
H15 H 0.6710 0.5654 0.0600 0.040 Uiso 1 1 calc R . . . .
C16 C 0.7760(4) 0.5751(4) -0.0564(3) 0.0402(13) Uani 1 1 d . . . . .
H16A H 0.8370 0.5432 -0.0327 0.060 Uiso 1 1 calc GR . . . .
H16B H 0.7685 0.6413 -0.0723 0.060 Uiso 1 1 calc GR . . . .
H16C H 0.7852 0.5590 -0.1068 0.060 Uiso 1 1 calc GR . . . .
C17 C 0.5800(4) 0.5964(4) -0.0224(3) 0.0423(13) Uani 1 1 d . . . . .
H17A H 0.5863 0.5820 -0.0731 0.063 Uiso 1 1 calc GR . . . .
H17B H 0.5713 0.6625 -0.0369 0.063 Uiso 1 1 calc GR . . . .
H17C H 0.5193 0.5764 0.0221 0.063 Uiso 1 1 calc GR . . . .
C13 C 0.7033(4) 0.3991(4) -0.0157(3) 0.0324(11) Uani 1 1 d . . . . .
H13 H 0.7077 0.4330 -0.0742 0.039 Uiso 1 1 calc R . . . .
C12 C 0.7108(4) 0.3066(4) 0.0110(3) 0.0333(11) Uani 1 1 d . . . . .
H12 H 0.7208 0.2770 -0.0289 0.040 Uiso 1 1 calc R . . . .
C11 C 0.7038(4) 0.2564(4) 0.0959(3) 0.0320(11) Uani 1 1 d . . . . .
H11 H 0.7082 0.1924 0.1140 0.038 Uiso 1 1 calc R . . . .
C10 C 0.6905(4) 0.2978(3) 0.1550(3) 0.0282(10) Uani 1 1 d . . . . .
C18 C 0.6882(4) 0.2393(4) 0.2476(3) 0.0324(11) Uani 1 1 d . . . . .
H18 H 0.6649 0.2813 0.2824 0.039 Uiso 1 1 calc R . . . .
C20 C 0.7969(4) 0.1844(4) 0.2557(3) 0.0505(16) Uani 1 1 d . . . . .
H20A H 0.8214 0.1426 0.2222 0.076 Uiso 1 1 calc GR . . . .
H20B H 0.7950 0.1492 0.3157 0.076 Uiso 1 1 calc GR . . . .
H20C H 0.8446 0.2261 0.2345 0.076 Uiso 1 1 calc GR . . . .
C19 C 0.6110(4) 0.1762(4) 0.2830(3) 0.0407(13) Uani 1 1 d . . . . .
H19A H 0.5421 0.2125 0.2747 0.061 Uiso 1 1 calc GR . . . .
H19B H 0.6061 0.1447 0.3439 0.061 Uiso 1 1 calc GR . . . .
H19C H 0.6354 0.1310 0.2529 0.061 Uiso 1 1 calc GR . . . .
C7 C 0.7488(4) 0.4687(3) 0.1954(3) 0.0307(11) Uani 1 1 d . . . . .
H7 H 0.8163 0.4588 0.1584 0.037 Uiso 1 1 calc R . . . .
C6 C 0.7320(4) 0.5110(4) 0.2548(3) 0.0346(12) Uani 1 1 d . . . . .
H6 H 0.7881 0.5291 0.2587 0.042 Uiso 1 1 calc R . . . .
C5 C 0.6335(4) 0.5273(4) 0.3087(3) 0.0354(12) Uani 1 1 d . . . . .
H5 H 0.6230 0.5563 0.3492 0.042 Uiso 1 1 calc R . . . .
C4 C 0.5501(4) 0.5017(4) 0.3040(3) 0.0316(11) Uani 1 1 d . . . . .
C21 C 0.4431(4) 0.5156(4) 0.3609(3) 0.0313(11) Uani 1 1 d . . . . .
C22 C 0.4154(4) 0.4434(3) 0.4354(3) 0.0299(11) Uani 1 1 d . . . . .
C31 C 0.4432(5) 0.2730(4) 0.4694(4) 0.0495(15) Uani 1 1 d . . . . .
H31A H 0.3802 0.2704 0.5164 0.074 Uiso 1 1 calc GR . . . .
H31B H 0.4942 0.2152 0.4823 0.074 Uiso 1 1 calc GR . . . .
H31C H 0.4252 0.2831 0.4168 0.074 Uiso 1 1 calc GR . . . .
C32 C 0.5248(4) 0.3336(4) 0.5372(3) 0.0473(14) Uani 1 1 d . . . . .
H32A H 0.4641 0.3308 0.5863 0.071 Uiso 1 1 calc GR . . . .
H32B H 0.5569 0.3833 0.5282 0.071 Uiso 1 1 calc GR . . . .
H32C H 0.5757 0.2754 0.5480 0.071 Uiso 1 1 calc GR . . . .
C23 C 0.3160(4) 0.4564(4) 0.4885(3) 0.0340(12) Uani 1 1 d . . . . .
H23 H 0.2971 0.4093 0.5402 0.041 Uiso 1 1 calc R . . . .
C24 C 0.2445(4) 0.5371(4) 0.4668(3) 0.0374(12) Uani 1 1 d . . . . .
H24 H 0.1767 0.5454 0.5038 0.045 Uiso 1 1 calc R . . . .
C25 C 0.2707(4) 0.6062(4) 0.3914(3) 0.0379(12) Uani 1 1 d . . . . .
H25 H 0.2197 0.6602 0.3757 0.046 Uiso 1 1 calc R . . . .
C26 C 0.3711(4) 0.5972(4) 0.3383(3) 0.0347(12) Uani 1 1 d . . . . .
C27 C 0.3977(5) 0.6742(4) 0.2558(3) 0.0469(14) Uani 1 1 d . . . . .
H27 H 0.4755 0.6644 0.2362 0.056 Uiso 1 1 calc R . . . .
C28 C 0.3568(8) 0.7680(5) 0.2672(4) 0.090(3) Uani 1 1 d . . . . .
H28A H 0.2803 0.7820 0.2815 0.135 Uiso 1 1 calc GR . . . .
H28B H 0.3830 0.8141 0.2141 0.135 Uiso 1 1 calc GR . . . .
H28C H 0.3807 0.7685 0.3132 0.135 Uiso 1 1 calc GR . . . .
C29 C 0.3587(7) 0.6727(5) 0.1866(4) 0.079(2) Uani 1 1 d . . . . .
H29A H 0.3911 0.6145 0.1751 0.119 Uiso 1 1 calc GR . . . .
H29B H 0.3770 0.7231 0.1347 0.119 Uiso 1 1 calc GR . . . .
H29C H 0.2827 0.6795 0.2051 0.119 Uiso 1 1 calc GR . . . .
C2 C 0.2280(4) 0.2734(3) 0.2586(3) 0.0268(10) Uani 1 1 d . . . . .
C33 C 0.1549(3) 0.1440(3) 0.2698(3) 0.0241(10) Uani 1 1 d . . . . .
C38 C 0.1063(3) 0.1011(3) 0.3552(3) 0.0249(10) Uani 1 1 d . . . . .
C37 C 0.0713(4) 0.0239(3) 0.3711(3) 0.0305(11) Uani 1 1 d . . . . .
H37 H 0.0386 -0.0073 0.4279 0.037 Uiso 1 1 calc R . . . .
C36 C 0.0827(4) -0.0088(3) 0.3062(3) 0.0354(12) Uani 1 1 d . . . . .
H36 H 0.0579 -0.0619 0.3188 0.042 Uiso 1 1 calc R . . . .
C35 C 0.1301(4) 0.0357(3) 0.2229(3) 0.0320(11) Uani 1 1 d . . . . .
H35 H 0.1370 0.0128 0.1788 0.038 Uiso 1 1 calc R . . . .
C34 C 0.1674(3) 0.1128(3) 0.2028(3) 0.0256(10) Uani 1 1 d . . . . .
C48 C 0.2200(3) 0.1614(3) 0.1129(3) 0.0261(10) Uani 1 1 d . . . . .
C49 C 0.1610(4) 0.2183(3) 0.0541(3) 0.0288(10) Uani 1 1 d . . . . .
C50 C 0.2120(4) 0.2595(4) -0.0295(3) 0.0361(12) Uani 1 1 d . . . . .
H50 H 0.1725 0.2977 -0.0700 0.043 Uiso 1 1 calc R . . . .
C51 C 0.3191(4) 0.2456(4) -0.0538(3) 0.0381(12) Uani 1 1 d . . . . .
H51 H 0.3531 0.2744 -0.1109 0.046 Uiso 1 1 calc R . . . .
C52 C 0.3766(4) 0.1906(4) 0.0037(3) 0.0362(12) Uani 1 1 d . . . . .
H52 H 0.4506 0.1815 -0.0143 0.043 Uiso 1 1 calc R . . . .
C53 C 0.3296(4) 0.1472(3) 0.0882(3) 0.0305(11) Uani 1 1 d . . . . .
C54 C 0.3978(4) 0.0828(4) 0.1482(3) 0.0387(12) Uani 1 1 d . . . . .
H54 H 0.3508 0.0638 0.2065 0.046 Uiso 1 1 calc R . . . .
C56 C 0.4552(5) -0.0036(4) 0.1232(4) 0.0546(16) Uani 1 1 d . . . . .
H56A H 0.4043 -0.0334 0.1231 0.082 Uiso 1 1 calc GR . . . .
H56B H 0.4960 -0.0455 0.1642 0.082 Uiso 1 1 calc GR . . . .
H56C H 0.5020 0.0129 0.0661 0.082 Uiso 1 1 calc GR . . . .
C55 C 0.4745(4) 0.1291(4) 0.1526(4) 0.0485(15) Uani 1 1 d . . . . .
H55A H 0.5161 0.0856 0.1926 0.073 Uiso 1 1 calc GR . . . .
H55B H 0.4357 0.1819 0.1722 0.073 Uiso 1 1 calc GR . . . .
H55C H 0.5209 0.1495 0.0960 0.073 Uiso 1 1 calc GR . . . .
C57 C 0.0421(4) 0.2352(4) 0.0788(3) 0.0325(11) Uani 1 1 d . . . . .
H57 H 0.0192 0.2081 0.1421 0.039 Uiso 1 1 calc R . . . .
C58 C -0.0084(4) 0.3362(4) 0.0554(4) 0.0464(14) Uani 1 1 d . . . . .
H58A H 0.0134 0.3654 0.0841 0.070 Uiso 1 1 calc GR . . . .
H58B H -0.0845 0.3438 0.0733 0.070 Uiso 1 1 calc GR . . . .
H58C H 0.0133 0.3647 -0.0064 0.070 Uiso 1 1 calc GR . . . .
C59 C 0.0044(4) 0.1874(4) 0.0391(4) 0.0463(14) Uani 1 1 d . . . . .
H59A H -0.0720 0.1982 0.0566 0.069 Uiso 1 1 calc GR . . . .
H59B H 0.0336 0.1215 0.0581 0.069 Uiso 1 1 calc GR . . . .
H59C H 0.0272 0.2115 -0.0231 0.069 Uiso 1 1 calc GR . . . .
C39 C 0.0949(4) 0.1395(3) 0.4230(3) 0.0262(10) Uani 1 1 d . . . . .
C40 C 0.1782(4) 0.1187(3) 0.4590(3) 0.0306(11) Uani 1 1 d . . . . .
C41 C 0.1648(5) 0.1562(4) 0.5219(3) 0.0417(14) Uani 1 1 d . . . . .
H41 H 0.2202 0.1415 0.5478 0.050 Uiso 1 1 calc R . . . .
C42 C 0.0727(5) 0.2141(4) 0.5473(3) 0.0441(14) Uani 1 1 d . . . . .
H42 H 0.0648 0.2389 0.5902 0.053 Uiso 1 1 calc R . . . .
C43 C -0.0071(4) 0.2352(4) 0.5100(3) 0.0401(13) Uani 1 1 d . . . . .
H43 H -0.0698 0.2761 0.5266 0.048 Uiso 1 1 calc R . . . .
C44 C 0.0008(4) 0.1985(3) 0.4481(3) 0.0314(11) Uani 1 1 d . . . . .
C45 C -0.0875(4) 0.2263(4) 0.4052(4) 0.0407(13) Uani 1 1 d . . . . .
H45 H -0.0844 0.1742 0.3872 0.049 Uiso 1 1 calc R . . . .
C47 C -0.0720(5) 0.3086(4) 0.3251(5) 0.0653(19) Uani 1 1 d . . . . .
H47A H -0.1292 0.3257 0.2979 0.098 Uiso 1 1 calc GR . . . .
H47B H -0.0054 0.2930 0.2855 0.098 Uiso 1 1 calc GR . . . .
H47C H -0.0713 0.3601 0.3405 0.098 Uiso 1 1 calc GR . . . .
C46 C -0.1961(4) 0.2461(5) 0.4643(5) 0.071(2) Uani 1 1 d . . . . .
H46A H -0.2062 0.3036 0.4746 0.106 Uiso 1 1 calc GR . . . .
H46B H -0.2017 0.1962 0.5186 0.106 Uiso 1 1 calc GR . . . .
H46C H -0.2496 0.2512 0.4374 0.106 Uiso 1 1 calc GR . . . .
C60 C 0.2801(4) 0.0543(4) 0.4334(3) 0.0376(12) Uani 1 1 d . . . . .
H60 H 0.2824 0.0488 0.3782 0.045 Uiso 1 1 calc R . . . .
C61 C 0.2827(5) -0.0401(5) 0.4995(5) 0.083(3) Uani 1 1 d . . . . .
H61A H 0.2822 -0.0369 0.5541 0.124 Uiso 1 1 calc GR . . . .
H61B H 0.3463 -0.0824 0.4806 0.124 Uiso 1 1 calc GR . . . .
H61C H 0.2214 -0.0620 0.5065 0.124 Uiso 1 1 calc GR . . . .
C62 C 0.3759(5) 0.0890(5) 0.4203(4) 0.0574(17) Uani 1 1 d . . . . .
H62A H 0.3767 0.0929 0.4741 0.086 Uiso 1 1 calc GR . . . .
H62B H 0.3734 0.1496 0.3772 0.086 Uiso 1 1 calc GR . . . .
H62C H 0.4391 0.0467 0.4011 0.086 Uiso 1 1 calc GR . . . .
C63 C 0.0218(7) 0.6176(7) 0.2270(5) 0.102(2) Uani 1 1 d . U . . .
F1 F -0.0445(6) 0.6152(6) 0.1920(4) 0.174(3) Uani 1 1 d . 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
Pt1 Tl1 2.8617(3) . ?
Pt1 C1 1.919(5) . ?
Pt1 C2 1.916(5) . ?
S1 O1 1.417(5) . ?
S1 O2 1.424(6) . ?
S1 O3 1.413(6) . ?
S1 C63 1.806(8) . ?
N1 C1 1.155(6) . ?
N1 C3 1.398(5) . ?
F2 C63 1.287(10) . ?
F3 C63 1.306(12) . ?
C30 H30 1.0000 . ?
C30 C22 1.522(7) . ?
C30 C31 1.521(7) . ?
C30 C32 1.532(7) . ?
N2 C2 1.159(6) . ?
N2 C33 1.394(6) . ?
C3 C8 1.391(6) . ?
C3 C4 1.399(6) . ?
C8 C9 1.501(6) . ?
C8 C7 1.389(6) . ?
C9 C14 1.408(6) . ?
C9 C10 1.400(7) . ?
C14 C15 1.517(7) . ?
C14 C13 1.390(6) . ?
C15 H15 1.0000 . ?
C15 C16 1.520(6) . ?
C15 C17 1.530(7) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C13 H13 0.9500 . ?
C13 C12 1.370(7) . ?
C12 H12 0.9500 . ?
C12 C11 1.381(7) . ?
C11 H11 0.9500 . ?
C11 C10 1.384(6) . ?
C10 C18 1.528(6) . ?
C18 H18 1.0000 . ?
C18 C20 1.519(7) . ?
C18 C19 1.531(6) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C7 H7 0.9500 . ?
C7 C6 1.387(6) . ?
C6 H6 0.9500 . ?
C6 C5 1.391(7) . ?
C5 H5 0.9500 . ?
C5 C4 1.390(6) . ?
C4 C21 1.492(6) . ?
C21 C22 1.408(7) . ?
C21 C26 1.394(7) . ?
C22 C23 1.388(6) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C23 H23 0.9500 . ?
C23 C24 1.379(7) . ?
C24 H24 0.9500 . ?
C24 C25 1.386(7) . ?
C25 H25 0.9500 . ?
C25 C26 1.392(7) . ?
C26 C27 1.523(7) . ?
C27 H27 1.0000 . ?
C27 C28 1.518(9) . ?
C27 C29 1.507(8) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C33 C38 1.411(6) . ?
C33 C34 1.398(6) . ?
C38 C37 1.385(6) . ?
C38 C39 1.495(6) . ?
C37 H37 0.9500 . ?
C37 C36 1.385(6) . ?
C36 H36 0.9500 . ?
C36 C35 1.387(6) . ?
C35 H35 0.9500 . ?
C35 C34 1.383(6) . ?
C34 C48 1.506(6) . ?
C48 C49 1.398(7) . ?
C48 C53 1.407(6) . ?
C49 C50 1.392(6) . ?
C49 C57 1.526(6) . ?
C50 H50 0.9500 . ?
C50 C51 1.375(7) . ?
C51 H51 0.9500 . ?
C51 C52 1.363(7) . ?
C52 H52 0.9500 . ?
C52 C53 1.396(7) . ?
C53 C54 1.517(7) . ?
C54 H54 1.0000 . ?
C54 C56 1.529(8) . ?
C54 C55 1.529(7) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C57 H57 1.0000 . ?
C57 C58 1.517(8) . ?
C57 C59 1.520(7) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C39 C40 1.396(6) . ?
C39 C44 1.406(7) . ?
C40 C41 1.398(7) . ?
C40 C60 1.518(7) . ?
C41 H41 0.9500 . ?
C41 C42 1.381(8) . ?
C42 H42 0.9500 . ?
C42 C43 1.367(8) . ?
C43 H43 0.9500 . ?
C43 C44 1.394(6) . ?
C44 C45 1.519(7) . ?
C45 H45 1.0000 . ?
C45 C47 1.525(8) . ?
C45 C46 1.536(8) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C60 H60 1.0000 . ?
C60 C61 1.520(8) . ?
C60 C62 1.524(7) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 F1 1.291(12) . ?

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
C1 Pt1 Tl1 95.87(13) . . ?
C2 Pt1 Tl1 95.91(13) . . ?
C2 Pt1 C1 165.3(2) . . ?
O1 S1 O2 118.7(3) . . ?
O1 S1 C63 100.8(4) . . ?
O2 S1 C63 106.0(4) . . ?
O3 S1 O1 112.4(3) . . ?
O3 S1 O2 113.0(4) . . ?
O3 S1 C63 103.7(5) . . ?
C1 N1 C3 170.6(4) . . ?
C22 C30 H30 107.6 . . ?
C22 C30 C32 111.4(4) . . ?
C31 C30 H30 107.6 . . ?
C31 C30 C22 112.2(4) . . ?
C31 C30 C32 110.2(4) . . ?
C32 C30 H30 107.6 . . ?
C2 N2 C33 165.6(4) . . ?
N1 C1 Pt1 171.0(4) . . ?
N1 C3 C4 117.0(4) . . ?
C8 C3 N1 118.9(4) . . ?
C8 C3 C4 124.1(4) . . ?
C3 C8 C9 120.3(4) . . ?
C7 C8 C3 116.9(4) . . ?
C7 C8 C9 122.7(4) . . ?
C14 C9 C8 118.6(4) . . ?
C10 C9 C8 120.8(4) . . ?
C10 C9 C14 120.6(4) . . ?
C9 C14 C15 121.6(4) . . ?
C13 C14 C9 118.3(5) . . ?
C13 C14 C15 120.0(4) . . ?
C14 C15 H15 107.3 . . ?
C14 C15 C16 111.5(4) . . ?
C14 C15 C17 111.0(4) . . ?
C16 C15 H15 107.3 . . ?
C16 C15 C17 112.1(4) . . ?
C17 C15 H15 107.3 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C14 C13 H13 119.4 . . ?
C12 C13 C14 121.3(4) . . ?
C12 C13 H13 119.4 . . ?
C13 C12 H12 120.0 . . ?
C13 C12 C11 120.0(4) . . ?
C11 C12 H12 120.0 . . ?
C12 C11 H11 119.5 . . ?
C12 C11 C10 121.0(5) . . ?
C10 C11 H11 119.5 . . ?
C9 C10 C18 121.7(4) . . ?
C11 C10 C9 118.8(4) . . ?
C11 C10 C18 119.5(4) . . ?
C10 C18 H18 108.0 . . ?
C10 C18 C19 111.8(4) . . ?
C20 C18 C10 110.3(4) . . ?
C20 C18 H18 108.0 . . ?
C20 C18 C19 110.7(5) . . ?
C19 C18 H18 108.0 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C8 C7 H7 119.5 . . ?
C6 C7 C8 121.0(4) . . ?
C6 C7 H7 119.5 . . ?
C7 C6 H6 119.8 . . ?
C7 C6 C5 120.4(4) . . ?
C5 C6 H6 119.8 . . ?
C6 C5 H5 119.6 . . ?
C4 C5 C6 120.8(4) . . ?
C4 C5 H5 119.6 . . ?
C3 C4 C21 119.7(4) . . ?
C5 C4 C3 116.7(4) . . ?
C5 C4 C21 123.5(4) . . ?
C22 C21 C4 118.7(5) . . ?
C26 C21 C4 120.2(4) . . ?
C26 C21 C22 121.1(4) . . ?
C21 C22 C30 122.0(4) . . ?
C23 C22 C30 119.2(4) . . ?
C23 C22 C21 118.8(5) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C22 C23 H23 119.8 . . ?
C24 C23 C22 120.5(5) . . ?
C24 C23 H23 119.8 . . ?
C23 C24 H24 119.8 . . ?
C23 C24 C25 120.4(5) . . ?
C25 C24 H24 119.8 . . ?
C24 C25 H25 119.6 . . ?
C24 C25 C26 120.7(5) . . ?
C26 C25 H25 119.6 . . ?
C21 C26 C27 121.9(5) . . ?
C25 C26 C21 118.5(5) . . ?
C25 C26 C27 119.6(5) . . ?
C26 C27 H27 107.5 . . ?
C28 C27 C26 113.0(5) . . ?
C28 C27 H27 107.5 . . ?
C29 C27 C26 111.6(5) . . ?
C29 C27 H27 107.5 . . ?
C29 C27 C28 109.5(6) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N2 C2 Pt1 170.0(4) . . ?
N2 C33 C38 116.9(4) . . ?
N2 C33 C34 119.8(4) . . ?
C34 C33 C38 123.3(4) . . ?
C33 C38 C39 119.9(4) . . ?
C37 C38 C33 116.6(4) . . ?
C37 C38 C39 123.5(4) . . ?
C38 C37 H37 119.2 . . ?
C38 C37 C36 121.5(4) . . ?
C36 C37 H37 119.2 . . ?
C37 C36 H36 119.9 . . ?
C37 C36 C35 120.2(4) . . ?
C35 C36 H36 119.9 . . ?
C36 C35 H35 119.5 . . ?
C34 C35 C36 121.1(4) . . ?
C34 C35 H35 119.5 . . ?
C33 C34 C48 120.9(4) . . ?
C35 C34 C33 117.3(4) . . ?
C35 C34 C48 121.8(4) . . ?
C49 C48 C34 120.4(4) . . ?
C49 C48 C53 120.4(4) . . ?
C53 C48 C34 119.1(4) . . ?
C48 C49 C57 121.7(4) . . ?
C50 C49 C48 119.2(4) . . ?
C50 C49 C57 119.1(4) . . ?
C49 C50 H50 119.7 . . ?
C51 C50 C49 120.5(5) . . ?
C51 C50 H50 119.7 . . ?
C50 C51 H51 119.9 . . ?
C52 C51 C50 120.3(4) . . ?
C52 C51 H51 119.9 . . ?
C51 C52 H52 119.2 . . ?
C51 C52 C53 121.7(5) . . ?
C53 C52 H52 119.2 . . ?
C48 C53 C54 122.6(4) . . ?
C52 C53 C48 117.9(4) . . ?
C52 C53 C54 119.3(4) . . ?
C53 C54 H54 107.6 . . ?
C53 C54 C56 110.8(4) . . ?
C53 C54 C55 112.1(4) . . ?
C56 C54 H54 107.6 . . ?
C55 C54 H54 107.6 . . ?
C55 C54 C56 111.0(4) . . ?
C54 C56 H56A 109.5 . . ?
C54 C56 H56B 109.5 . . ?
C54 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C49 C57 H57 107.7 . . ?
C58 C57 C49 112.3(4) . . ?
C58 C57 H57 107.7 . . ?
C58 C57 C59 110.4(4) . . ?
C59 C57 C49 110.9(4) . . ?
C59 C57 H57 107.7 . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C40 C39 C38 120.0(4) . . ?
C40 C39 C44 120.7(4) . . ?
C44 C39 C38 119.2(4) . . ?
C39 C40 C41 118.4(5) . . ?
C39 C40 C60 121.5(4) . . ?
C41 C40 C60 120.1(4) . . ?
C40 C41 H41 119.3 . . ?
C42 C41 C40 121.5(5) . . ?
C42 C41 H41 119.3 . . ?
C41 C42 H42 120.4 . . ?
C43 C42 C41 119.2(5) . . ?
C43 C42 H42 120.4 . . ?
C42 C43 H43 119.0 . . ?
C42 C43 C44 122.0(5) . . ?
C44 C43 H43 119.0 . . ?
C39 C44 C45 121.0(4) . . ?
C43 C44 C39 118.2(5) . . ?
C43 C44 C45 120.7(5) . . ?
C44 C45 H45 107.6 . . ?
C44 C45 C47 110.3(4) . . ?
C44 C45 C46 113.3(5) . . ?
C47 C45 H45 107.6 . . ?
C47 C45 C46 110.3(5) . . ?
C46 C45 H45 107.6 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C40 C60 H60 107.8 . . ?
C40 C60 C61 109.9(5) . . ?
C40 C60 C62 112.9(5) . . ?
C61 C60 H60 107.8 . . ?
C61 C60 C62 110.4(5) . . ?
C62 C60 H60 107.8 . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C60 C62 H62A 109.5 . . ?
C60 C62 H62B 109.5 . . ?
C60 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
F2 C63 S1 111.9(6) . . ?
F2 C63 F3 106.7(8) . . ?
F2 C63 F1 114.6(10) . . ?
F3 C63 S1 111.9(8) . . ?
F1 C63 S1 110.3(7) . . ?
F1 C63 F3 100.9(8) . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_CHEMW03_JFig671             
;
PROBLEM: ALERT: The ratio of given/expected molecular weight as
RESPONSE: SQUEEZE was used and the formula for the solvent was added.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_JFig685
_database_code_depnum_ccdc_archive 'CCDC 1414418'
_audit_update_record             
;
2015-07-22 deposited with the CCDC.
2015-09-17 downloaded from the CCDC.
;
_audit_creation_date             2015-07-14
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2014/6
_chemical_name_common            '[AgPd(CNArDipp2)2(THF)]OTf'
_chemical_name_systematic        ?
_chemical_formula_moiety         'C66 H82 Ag N2 O Pd, C F3 O3 S, 6.5(C4 H8 O)'
_chemical_formula_sum            'C93 H134 Ag F3 N2 O10.50 Pd S'
_chemical_formula_weight         1751.34
_chemical_absolute_configuration .
_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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x+1/2, -y, z+1/2'

_cell_length_a                   15.5936(16)
_cell_length_b                   21.315(2)
_cell_length_c                   24.141(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8024.2(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9891
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.88
_cell_measurement_theta_min      2.75
_shelx_estimated_absorpt_T_max   0.942
_shelx_estimated_absorpt_T_min   0.761
_exptl_absorpt_coefficient_mu    0.565
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6863
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0497 before and 0.0447 after correction.
The Ratio of minimum to maximum transmission is 0.9210.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'Pale Yellow'
_exptl_crystal_colour_modifier   Pale
_exptl_crystal_colour_primary    Yellow
_exptl_crystal_density_diffrn    1.450
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Plate
_exptl_crystal_F_000             3704
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.511
_exptl_crystal_size_mid          0.403
_exptl_crystal_size_min          0.107
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0415
_diffrn_reflns_av_unetI/netI     0.0593
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            43693
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.436
_diffrn_reflns_theta_min         1.825
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker APEX-II CCD'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD Area Detector'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'Kappa Four-Circle Diffractometer'
_diffrn_measurement_device_type  'Bruker X8 APEX II'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_diffrn_source_type              fine-focus
_reflns_Friedel_coverage         0.825
_reflns_Friedel_fraction_full    0.992
_reflns_Friedel_fraction_max     0.987
_reflns_number_gt                11597
_reflns_number_total             14709
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'APEX2 v2013.6-2 (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2008)'
_refine_diff_density_max         2.179
_refine_diff_density_min         -1.217
_refine_diff_density_rms         0.119
_refine_ls_abs_structure_details 
;
 Flack x determined using 4326 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.279(11)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     728
_refine_ls_number_reflns         14709
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0821
_refine_ls_R_factor_gt           0.0618
_refine_ls_restrained_S_all      1.069
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1221P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1691
_refine_ls_wR_factor_ref         0.1833
_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. Rigid body (RIGU) restrains
 C50, C48, C49
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
3.a Ternary CH refined with riding coordinates:
 C48(H48), C45(H45), C57(H57), C60(H60), C16(H16), C18(H18), C27(H27), C30(H30)
3.b Secondary CH2 refined with riding coordinates:
 C63(H63A,H63B), C64(H64A,H64B), C65(H65B,H65A), C66(H66A,H66B)
3.c Aromatic/amide H refined with riding coordinates:
 C35(H35), C36(H36), C37(H37), C41(H41), C42(H42), C43(H43), C53(H53),
 C54(H54), C55(H55), C13(H13), C0AA(H0AA), C11(H11), C7(H7), C6(H6), C3AA(H3AA),
  C23(H23), C24(H24), C25(H25)
3.d Idealised Me refined as rotating group:
 C49(H49A,H49B,H49C), C50(H50A,H50B,H50C), C46(H46A,H46B,H46C), C47(H47A,H47B,
 H47C), C59(H59A,H59B,H59C), C58(H58A,H58B,H58C), C61(H61A,H61B,H61C), C62(H62A,
 H62B,H62C), C2AA(H2AA,H2AB,H2AC), C15(H15A,H15B,H15C), C19(H19A,H19B,H19C),
 C20(H20A,H20B,H20C), C29(H29A,H29B,H29C), C28(H28A,H28B,H28C), C31(H31A,H31B,
 H31C), C32(H32A,H32B,H32C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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
Ag1 Ag 0.39036(4) 0.50830(4) 0.33399(3) 0.0476(2) Uani 1 1 d . . . . .
Pd1 Pd 0.22923(4) 0.51015(3) 0.36617(3) 0.03083(19) Uani 1 1 d . . . . .
S1 S -0.05993(14) 0.48210(11) 0.62712(9) 0.0322(5) Uani 1 1 d . . . . .
F3 F 0.0348(4) 0.5818(2) 0.6165(2) 0.0471(14) Uani 1 1 d . . . . .
O1 O 0.0839(4) 0.5148(3) 0.3876(3) 0.058(2) Uani 1 1 d . . . . .
O2 O -0.0850(4) 0.5080(3) 0.6792(2) 0.0448(16) Uani 1 1 d . . . . .
O3 O -0.1110(4) 0.5023(4) 0.5803(3) 0.059(2) Uani 1 1 d . . . . .
O4 O -0.0368(4) 0.4166(3) 0.6270(2) 0.0393(15) Uani 1 1 d . . . . .
N1 N 0.2639(4) 0.6516(3) 0.3766(3) 0.0239(15) Uani 1 1 d . . . . .
C7AA C 0.2420(5) 0.4198(4) 0.3717(4) 0.0287(19) Uani 1 1 d . . . . .
N2 N 0.2453(4) 0.3662(3) 0.3814(2) 0.0229(16) Uani 1 1 d . . . . .
C33 C 0.2675(6) 0.3024(4) 0.3883(3) 0.0226(17) Uani 1 1 d . . . . .
C34 C 0.2097(5) 0.2642(4) 0.4172(3) 0.0220(18) Uani 1 1 d . . . . .
C35 C 0.2340(6) 0.2011(4) 0.4218(3) 0.0279(18) Uani 1 1 d . . . . .
H35 H 0.1964 0.1727 0.4400 0.033 Uiso 1 1 calc R . . . .
C36 C 0.3095(5) 0.1789(4) 0.4011(3) 0.0232(18) Uani 1 1 d . . . . .
H36 H 0.3248 0.1361 0.4059 0.028 Uiso 1 1 calc R . . . .
C37 C 0.3641(5) 0.2197(4) 0.3728(3) 0.0277(19) Uani 1 1 d . . . . .
H37 H 0.4158 0.2036 0.3576 0.033 Uiso 1 1 calc R . . . .
C38 C 0.3455(5) 0.2822(4) 0.3663(3) 0.0219(16) Uani 1 1 d . . . . .
C39 C 0.4022(5) 0.3308(4) 0.3409(3) 0.030(2) Uani 1 1 d . . . . .
C40 C 0.3947(6) 0.3455(5) 0.2846(4) 0.040(2) Uani 1 1 d . . . . .
C48 C 0.3314(7) 0.3092(7) 0.2489(4) 0.057(3) Uani 1 1 d . U . . .
H48 H 0.2993 0.2801 0.2739 0.069 Uiso 1 1 calc R . . . .
C49 C 0.3752(8) 0.2690(7) 0.2046(5) 0.071(4) Uani 1 1 d . U . . .
H49A H 0.3960 0.2961 0.1746 0.106 Uiso 1 1 calc GR . . . .
H49B H 0.3339 0.2387 0.1896 0.106 Uiso 1 1 calc GR . . . .
H49C H 0.4236 0.2465 0.2211 0.106 Uiso 1 1 calc GR . . . .
C50 C 0.2650(8) 0.3555(7) 0.2237(5) 0.076(4) Uani 1 1 d . U . . .
H50A H 0.2474 0.3859 0.2519 0.114 Uiso 1 1 calc GR . . . .
H50B H 0.2146 0.3321 0.2109 0.114 Uiso 1 1 calc GR . . . .
H50C H 0.2909 0.3777 0.1923 0.114 Uiso 1 1 calc GR . . . .
C41 C 0.4515(7) 0.3914(5) 0.2631(4) 0.052(3) Uani 1 1 d . . . . .
H41 H 0.4505 0.3998 0.2245 0.063 Uiso 1 1 calc R . . . .
C42 C 0.5061(6) 0.4234(6) 0.2949(5) 0.049(3) Uani 1 1 d . . . . .
H42 H 0.5435 0.4538 0.2793 0.058 Uiso 1 1 calc R . . . .
C43 C 0.5070(6) 0.4116(5) 0.3489(5) 0.047(3) Uani 1 1 d . . . . .
H43 H 0.5441 0.4360 0.3714 0.056 Uiso 1 1 calc R . . . .
C44 C 0.4572(6) 0.3660(4) 0.3748(4) 0.036(2) Uani 1 1 d . . . . .
C45 C 0.4659(5) 0.3529(4) 0.4349(4) 0.036(2) Uani 1 1 d . . . . .
H45 H 0.4217 0.3210 0.4453 0.043 Uiso 1 1 calc R . . . .
C46 C 0.5518(7) 0.3267(5) 0.4490(5) 0.049(3) Uani 1 1 d . . . . .
H46A H 0.5656 0.2925 0.4233 0.074 Uiso 1 1 calc GR . . . .
H46B H 0.5510 0.3105 0.4870 0.074 Uiso 1 1 calc GR . . . .
H46C H 0.5952 0.3597 0.4459 0.074 Uiso 1 1 calc GR . . . .
C47 C 0.4489(8) 0.4127(5) 0.4692(5) 0.053(3) Uani 1 1 d . . . . .
H47A H 0.4902 0.4453 0.4587 0.080 Uiso 1 1 calc GR . . . .
H47B H 0.4551 0.4032 0.5087 0.080 Uiso 1 1 calc GR . . . .
H47C H 0.3905 0.4277 0.4620 0.080 Uiso 1 1 calc GR . . . .
C51 C 0.1283(5) 0.2896(4) 0.4414(4) 0.0244(18) Uani 1 1 d . . . . .
C52 C 0.0515(5) 0.2777(4) 0.4175(4) 0.030(2) Uani 1 1 d . . . . .
C53 C -0.0236(6) 0.2991(5) 0.4423(5) 0.046(3) Uani 1 1 d . . . . .
H53 H -0.0776 0.2916 0.4253 0.055 Uiso 1 1 calc R . . . .
C54 C -0.0185(6) 0.3322(5) 0.4928(4) 0.043(3) Uani 1 1 d . . . . .
H54 H -0.0693 0.3473 0.5100 0.051 Uiso 1 1 calc R . . . .
C55 C 0.0595(6) 0.3426(4) 0.5170(4) 0.033(2) Uani 1 1 d . . . . .
H55 H 0.0619 0.3639 0.5515 0.039 Uiso 1 1 calc R . . . .
C56 C 0.1340(6) 0.3232(4) 0.4928(3) 0.028(2) Uani 1 1 d . . . . .
C57 C 0.2208(6) 0.3360(4) 0.5211(4) 0.035(2) Uani 1 1 d . . . . .
H57 H 0.2660 0.3354 0.4917 0.042 Uiso 1 1 calc R . . . .
C59 C 0.2262(8) 0.3981(5) 0.5502(5) 0.056(3) Uani 1 1 d . . . . .
H59A H 0.2150 0.4319 0.5236 0.084 Uiso 1 1 calc GR . . . .
H59B H 0.2836 0.4033 0.5659 0.084 Uiso 1 1 calc GR . . . .
H59C H 0.1834 0.3996 0.5799 0.084 Uiso 1 1 calc GR . . . .
C58 C 0.2416(7) 0.2826(6) 0.5628(4) 0.051(3) Uani 1 1 d . . . . .
H58A H 0.1967 0.2806 0.5911 0.076 Uiso 1 1 calc GR . . . .
H58B H 0.2970 0.2910 0.5805 0.076 Uiso 1 1 calc GR . . . .
H58C H 0.2444 0.2425 0.5430 0.076 Uiso 1 1 calc GR . . . .
C60 C 0.0475(6) 0.2448(5) 0.3600(4) 0.039(2) Uani 1 1 d . . . . .
H60 H 0.0973 0.2154 0.3578 0.047 Uiso 1 1 calc R . . . .
C61 C 0.0593(8) 0.2950(6) 0.3132(5) 0.063(3) Uani 1 1 d . . . . .
H61A H 0.0120 0.3252 0.3147 0.094 Uiso 1 1 calc GR . . . .
H61B H 0.0596 0.2741 0.2771 0.094 Uiso 1 1 calc GR . . . .
H61C H 0.1138 0.3170 0.3187 0.094 Uiso 1 1 calc GR . . . .
C62 C -0.0333(7) 0.2066(6) 0.3500(5) 0.058(3) Uani 1 1 d . . . . .
H62A H -0.0461 0.1813 0.3828 0.088 Uiso 1 1 calc GR . . . .
H62B H -0.0246 0.1789 0.3181 0.088 Uiso 1 1 calc GR . . . .
H62C H -0.0814 0.2349 0.3425 0.088 Uiso 1 1 calc GR . . . .
C63 C 0.0383(8) 0.4624(6) 0.4132(8) 0.094(6) Uani 1 1 d . . . . .
H63A H 0.0703 0.4466 0.4458 0.113 Uiso 1 1 calc R . . . .
H63B H 0.0311 0.4276 0.3864 0.113 Uiso 1 1 calc R . . . .
C64 C -0.0454(7) 0.4873(7) 0.4301(7) 0.087(4) Uani 1 1 d . . . . .
H64A H -0.0900 0.4728 0.4038 0.104 Uiso 1 1 calc R . . . .
H64B H -0.0602 0.4712 0.4673 0.104 Uiso 1 1 calc R . . . .
C65 C -0.0439(10) 0.5545(6) 0.4310(9) 0.104(6) Uani 1 1 d . . . . .
H65B H -0.0380 0.5705 0.4693 0.125 Uiso 1 1 calc R . . . .
H65A H -0.0965 0.5723 0.4143 0.125 Uiso 1 1 calc R . . . .
C66 C 0.0349(7) 0.5702(6) 0.3965(7) 0.075(4) Uani 1 1 d . . . . .
H66A H 0.0169 0.5881 0.3605 0.090 Uiso 1 1 calc R . . . .
H66B H 0.0702 0.6018 0.4160 0.090 Uiso 1 1 calc R . . . .
C5AA C 0.2529(5) 0.5995(4) 0.3685(4) 0.0303(19) Uani 1 1 d . . . . .
C8AA C 0.2915(6) 0.7132(4) 0.3839(4) 0.029(2) Uani 1 1 d . . . . .
C4AA C 0.2395(5) 0.7552(4) 0.4148(3) 0.0222(17) Uani 1 1 d . . . . .
C9 C 0.1563(5) 0.7325(4) 0.4399(3) 0.0232(17) Uani 1 1 d . . . . .
C1AA C 0.0789(6) 0.7514(4) 0.4155(4) 0.033(2) Uani 1 1 d . . . . .
C16 C 0.0777(6) 0.7865(5) 0.3602(4) 0.036(2) Uani 1 1 d . . . . .
H16 H 0.1284 0.8152 0.3602 0.043 Uiso 1 1 calc R . . . .
C2AA C -0.0016(7) 0.8276(6) 0.3528(5) 0.064(4) Uani 1 1 d . . . . .
H2AA H -0.0511 0.8011 0.3441 0.097 Uiso 1 1 calc GR . . . .
H2AB H 0.0081 0.8573 0.3225 0.097 Uiso 1 1 calc GR . . . .
H2AC H -0.0126 0.8507 0.3872 0.097 Uiso 1 1 calc GR . . . .
C15 C 0.0895(7) 0.7411(6) 0.3107(4) 0.060(3) Uani 1 1 d . . . . .
H15A H 0.1439 0.7185 0.3147 0.090 Uiso 1 1 calc GR . . . .
H15B H 0.0900 0.7651 0.2761 0.090 Uiso 1 1 calc GR . . . .
H15C H 0.0420 0.7109 0.3100 0.090 Uiso 1 1 calc GR . . . .
C13 C 0.0034(6) 0.7338(4) 0.4412(4) 0.037(2) Uani 1 1 d . . . . .
H13 H -0.0499 0.7466 0.4258 0.044 Uiso 1 1 calc R . . . .
C0AA C 0.0038(6) 0.6978(4) 0.4892(4) 0.034(2) Uani 1 1 d . . . . .
H0AA H -0.0486 0.6866 0.5066 0.041 Uiso 1 1 calc R . . . .
C11 C 0.0798(6) 0.6788(4) 0.5111(4) 0.037(2) Uani 1 1 d . . . . .
H11 H 0.0800 0.6540 0.5437 0.045 Uiso 1 1 calc R . . . .
C10 C 0.1571(5) 0.6952(4) 0.4865(3) 0.0264(19) Uani 1 1 d . . . . .
C18 C 0.2419(6) 0.6747(4) 0.5132(4) 0.034(2) Uani 1 1 d . . . . .
H18 H 0.2886 0.6822 0.4856 0.041 Uiso 1 1 calc R . . . .
C19 C 0.2413(7) 0.6030(5) 0.5270(5) 0.056(3) Uani 1 1 d . . . . .
H19A H 0.1901 0.5929 0.5488 0.083 Uiso 1 1 calc GR . . . .
H19B H 0.2928 0.5923 0.5483 0.083 Uiso 1 1 calc GR . . . .
H19C H 0.2407 0.5788 0.4925 0.083 Uiso 1 1 calc GR . . . .
C20 C 0.2616(7) 0.7166(7) 0.5652(4) 0.061(3) Uani 1 1 d . . . . .
H20A H 0.2737 0.7596 0.5532 0.092 Uiso 1 1 calc GR . . . .
H20B H 0.3115 0.6998 0.5849 0.092 Uiso 1 1 calc GR . . . .
H20C H 0.2118 0.7167 0.5900 0.092 Uiso 1 1 calc GR . . . .
C7 C 0.2684(6) 0.8158(4) 0.4212(3) 0.0283(18) Uani 1 1 d . . . . .
H7 H 0.2359 0.8446 0.4426 0.034 Uiso 1 1 calc R . . . .
C6 C 0.3445(5) 0.8354(4) 0.3968(3) 0.0300(19) Uani 1 1 d . . . . .
H6 H 0.3623 0.8779 0.4002 0.036 Uiso 1 1 calc R . . . .
C3AA C 0.3940(5) 0.7938(4) 0.3679(4) 0.0280(18) Uani 1 1 d . . . . .
H3AA H 0.4466 0.8076 0.3522 0.034 Uiso 1 1 calc R . . . .
C4 C 0.3685(5) 0.7311(4) 0.3609(4) 0.0257(18) Uani 1 1 d . . . . .
C21 C 0.4188(5) 0.6835(4) 0.3304(4) 0.032(2) Uani 1 1 d . . . . .
C22 C 0.4754(6) 0.6436(4) 0.3606(4) 0.033(2) Uani 1 1 d . . . . .
C23 C 0.5166(6) 0.5953(5) 0.3335(5) 0.045(3) Uani 1 1 d . . . . .
H23 H 0.5531 0.5670 0.3527 0.053 Uiso 1 1 calc R . . . .
C24 C 0.5015(7) 0.5894(6) 0.2729(5) 0.054(3) Uani 1 1 d . . . . .
H24 H 0.5306 0.5577 0.2527 0.064 Uiso 1 1 calc R . . . .
C25 C 0.4484(7) 0.6274(5) 0.2466(4) 0.047(3) Uani 1 1 d . . . . .
H25 H 0.4397 0.6220 0.2079 0.057 Uiso 1 1 calc R . . . .
C26 C 0.4059(6) 0.6739(5) 0.2734(4) 0.038(2) Uani 1 1 d . . . . .
C27 C 0.3440(6) 0.7155(6) 0.2408(4) 0.046(3) Uani 1 1 d . . . . .
H27 H 0.3177 0.7460 0.2672 0.055 Uiso 1 1 calc R . . . .
C29 C 0.3896(7) 0.7525(6) 0.1961(4) 0.055(3) Uani 1 1 d . . . . .
H29A H 0.4433 0.7695 0.2110 0.082 Uiso 1 1 calc GR . . . .
H29B H 0.3529 0.7871 0.1838 0.082 Uiso 1 1 calc GR . . . .
H29C H 0.4023 0.7250 0.1647 0.082 Uiso 1 1 calc GR . . . .
C28 C 0.2721(8) 0.6767(7) 0.2156(4) 0.071(4) Uani 1 1 d . . . . .
H28A H 0.2939 0.6351 0.2057 0.106 Uiso 1 1 calc GR . . . .
H28B H 0.2506 0.6977 0.1823 0.106 Uiso 1 1 calc GR . . . .
H28C H 0.2255 0.6724 0.2425 0.106 Uiso 1 1 calc GR . . . .
C30 C 0.4917(6) 0.6518(4) 0.4230(4) 0.037(2) Uani 1 1 d . . . . .
H30 H 0.4574 0.6888 0.4355 0.045 Uiso 1 1 calc R . . . .
C31 C 0.5850(6) 0.6665(5) 0.4342(4) 0.042(2) Uani 1 1 d . . . . .
H31A H 0.6211 0.6331 0.4189 0.064 Uiso 1 1 calc GR . . . .
H31B H 0.5944 0.6696 0.4742 0.064 Uiso 1 1 calc GR . . . .
H31C H 0.6001 0.7065 0.4166 0.064 Uiso 1 1 calc GR . . . .
C32 C 0.4610(7) 0.5959(5) 0.4556(5) 0.052(3) Uani 1 1 d . . . . .
H32A H 0.4035 0.5841 0.4430 0.078 Uiso 1 1 calc GR . . . .
H32B H 0.4590 0.6066 0.4950 0.078 Uiso 1 1 calc GR . . . .
H32C H 0.5004 0.5607 0.4499 0.078 Uiso 1 1 calc GR . . . .
C67 C 0.0400(7) 0.5206(5) 0.6135(4) 0.041(2) Uani 1 1 d . . . . .
F1 F 0.0721(3) 0.5061(3) 0.5646(2) 0.0522(14) Uani 1 1 d . . . . .
F2 F 0.0996(3) 0.5026(3) 0.6519(2) 0.0500(14) Uani 1 1 d . . . . .


_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
Ag1 Pd1 2.6303(9) . ?
Ag1 C23 2.705(9) . ?
Pd1 O1 2.326(7) . ?
Pd1 C7AA 1.942(10) . ?
Pd1 C5AA 1.941(9) . ?
S1 O2 1.428(6) . ?
S1 O3 1.447(7) . ?
S1 O4 1.441(7) . ?
S1 C67 1.792(10) . ?
F3 C67 1.308(11) . ?
O1 C63 1.462(13) . ?
O1 C66 1.424(13) . ?
N1 C5AA 1.141(11) . ?
N1 C8AA 1.392(11) . ?
C7AA N2 1.167(11) . ?
N2 C33 1.414(10) . ?
C33 C34 1.400(12) . ?
C33 C38 1.395(12) . ?
C34 C35 1.403(12) . ?
C34 C51 1.499(11) . ?
C35 H35 0.9500 . ?
C35 C36 1.363(12) . ?
C36 H36 0.9500 . ?
C36 C37 1.395(12) . ?
C37 H37 0.9500 . ?
C37 C38 1.374(12) . ?
C38 C39 1.494(12) . ?
C39 C40 1.399(12) . ?
C39 C44 1.403(14) . ?
C40 C48 1.522(17) . ?
C40 C41 1.419(15) . ?
C48 H48 1.0000 . ?
C48 C49 1.532(16) . ?
C48 C50 1.554(15) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C41 H41 0.9500 . ?
C41 C42 1.334(17) . ?
C42 H42 0.9500 . ?
C42 C43 1.326(15) . ?
C43 H43 0.9500 . ?
C43 C44 1.393(13) . ?
C44 C45 1.484(14) . ?
C45 H45 1.0000 . ?
C45 C46 1.489(13) . ?
C45 C47 1.543(14) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C51 C52 1.352(12) . ?
C51 C56 1.436(11) . ?
C52 C53 1.392(13) . ?
C52 C60 1.557(13) . ?
C53 H53 0.9500 . ?
C53 C54 1.411(15) . ?
C54 H54 0.9500 . ?
C54 C55 1.368(14) . ?
C55 H55 0.9500 . ?
C55 C56 1.364(12) . ?
C56 C57 1.540(13) . ?
C57 H57 1.0000 . ?
C57 C59 1.500(12) . ?
C57 C58 1.553(14) . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C60 H60 1.0000 . ?
C60 C61 1.565(15) . ?
C60 C62 1.521(14) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C63 C64 1.467(18) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C64 C65 1.434(19) . ?
C65 H65B 0.9900 . ?
C65 H65A 0.9900 . ?
C65 C66 1.522(19) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C8AA C4AA 1.420(12) . ?
C8AA C4 1.377(12) . ?
C4AA C9 1.511(11) . ?
C4AA C7 1.376(11) . ?
C9 C1AA 1.402(12) . ?
C9 C10 1.379(11) . ?
C1AA C16 1.532(12) . ?
C1AA C13 1.383(13) . ?
C16 H16 1.0000 . ?
C16 C2AA 1.524(14) . ?
C16 C15 1.548(15) . ?
C2AA H2AA 0.9800 . ?
C2AA H2AB 0.9800 . ?
C2AA H2AC 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C13 H13 0.9500 . ?
C13 C0AA 1.390(13) . ?
C0AA H0AA 0.9500 . ?
C0AA C11 1.358(13) . ?
C11 H11 0.9500 . ?
C11 C10 1.389(13) . ?
C10 C18 1.534(12) . ?
C18 H18 1.0000 . ?
C18 C19 1.565(13) . ?
C18 C20 1.570(14) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C7 H7 0.9500 . ?
C7 C6 1.390(12) . ?
C6 H6 0.9500 . ?
C6 C3AA 1.367(12) . ?
C3AA H3AA 0.9500 . ?
C3AA C4 1.406(12) . ?
C4 C21 1.479(12) . ?
C21 C22 1.425(13) . ?
C21 C26 1.407(13) . ?
C22 C23 1.379(13) . ?
C22 C30 1.537(13) . ?
C23 H23 0.9500 . ?
C23 C24 1.487(16) . ?
C24 H24 0.9500 . ?
C24 C25 1.320(16) . ?
C25 H25 0.9500 . ?
C25 C26 1.357(13) . ?
C26 C27 1.528(15) . ?
C27 H27 1.0000 . ?
C27 C29 1.514(14) . ?
C27 C28 1.518(13) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C30 H30 1.0000 . ?
C30 C31 1.513(13) . ?
C30 C32 1.505(14) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C67 F1 1.319(10) . ?
C67 F2 1.368(11) . ?

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
Pd1 Ag1 C23 133.3(2) . . ?
O1 Pd1 Ag1 175.4(2) . . ?
C7AA Pd1 Ag1 84.7(2) . . ?
C7AA Pd1 O1 97.3(3) . . ?
C5AA Pd1 Ag1 80.9(2) . . ?
C5AA Pd1 O1 97.9(3) . . ?
C5AA Pd1 C7AA 162.3(3) . . ?
O2 S1 O3 115.0(4) . . ?
O2 S1 O4 116.3(4) . . ?
O2 S1 C67 102.9(4) . . ?
O3 S1 C67 101.5(4) . . ?
O4 S1 O3 115.1(4) . . ?
O4 S1 C67 103.0(4) . . ?
C63 O1 Pd1 122.4(6) . . ?
C66 O1 Pd1 126.3(7) . . ?
C66 O1 C63 108.0(8) . . ?
C5AA N1 C8AA 170.4(8) . . ?
N2 C7AA Pd1 171.7(7) . . ?
C7AA N2 C33 167.5(8) . . ?
C34 C33 N2 117.4(8) . . ?
C38 C33 N2 117.7(7) . . ?
C38 C33 C34 124.9(7) . . ?
C33 C34 C35 115.0(7) . . ?
C33 C34 C51 122.0(7) . . ?
C35 C34 C51 123.0(8) . . ?
C34 C35 H35 118.8 . . ?
C36 C35 C34 122.5(8) . . ?
C36 C35 H35 118.8 . . ?
C35 C36 H36 120.3 . . ?
C35 C36 C37 119.4(8) . . ?
C37 C36 H36 120.3 . . ?
C36 C37 H37 118.9 . . ?
C38 C37 C36 122.1(7) . . ?
C38 C37 H37 118.9 . . ?
C33 C38 C39 117.3(7) . . ?
C37 C38 C33 116.1(7) . . ?
C37 C38 C39 126.5(7) . . ?
C40 C39 C38 120.2(9) . . ?
C40 C39 C44 119.9(9) . . ?
C44 C39 C38 119.6(8) . . ?
C39 C40 C48 119.4(9) . . ?
C39 C40 C41 117.2(10) . . ?
C41 C40 C48 123.2(9) . . ?
C40 C48 H48 107.3 . . ?
C40 C48 C49 113.0(9) . . ?
C40 C48 C50 109.4(11) . . ?
C49 C48 H48 107.3 . . ?
C49 C48 C50 112.2(9) . . ?
C50 C48 H48 107.3 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C48 C50 H50A 109.5 . . ?
C48 C50 H50B 109.5 . . ?
C48 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C40 C41 H41 118.6 . . ?
C42 C41 C40 122.7(9) . . ?
C42 C41 H41 118.6 . . ?
C41 C42 H42 120.8 . . ?
C43 C42 C41 118.4(10) . . ?
C43 C42 H42 120.8 . . ?
C42 C43 H43 117.7 . . ?
C42 C43 C44 124.6(12) . . ?
C44 C43 H43 117.7 . . ?
C39 C44 C45 121.7(8) . . ?
C43 C44 C39 116.8(10) . . ?
C43 C44 C45 121.4(10) . . ?
C44 C45 H45 108.0 . . ?
C44 C45 C46 112.0(9) . . ?
C44 C45 C47 110.7(8) . . ?
C46 C45 H45 108.0 . . ?
C46 C45 C47 110.1(9) . . ?
C47 C45 H45 108.0 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C52 C51 C34 121.1(7) . . ?
C52 C51 C56 121.1(8) . . ?
C56 C51 C34 117.6(7) . . ?
C51 C52 C53 120.1(9) . . ?
C51 C52 C60 120.0(8) . . ?
C53 C52 C60 119.8(8) . . ?
C52 C53 H53 120.4 . . ?
C52 C53 C54 119.2(9) . . ?
C54 C53 H53 120.4 . . ?
C53 C54 H54 120.0 . . ?
C55 C54 C53 120.0(9) . . ?
C55 C54 H54 120.0 . . ?
C54 C55 H55 119.1 . . ?
C56 C55 C54 121.7(9) . . ?
C56 C55 H55 119.1 . . ?
C51 C56 C57 121.8(7) . . ?
C55 C56 C51 117.9(8) . . ?
C55 C56 C57 120.3(8) . . ?
C56 C57 H57 107.6 . . ?
C56 C57 C58 110.0(8) . . ?
C59 C57 C56 114.4(8) . . ?
C59 C57 H57 107.6 . . ?
C59 C57 C58 109.4(8) . . ?
C58 C57 H57 107.6 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C52 C60 H60 107.4 . . ?
C52 C60 C61 109.4(8) . . ?
C61 C60 H60 107.4 . . ?
C62 C60 C52 114.6(8) . . ?
C62 C60 H60 107.4 . . ?
C62 C60 C61 110.4(9) . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C60 C62 H62A 109.5 . . ?
C60 C62 H62B 109.5 . . ?
C60 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
O1 C63 H63A 110.6 . . ?
O1 C63 H63B 110.6 . . ?
O1 C63 C64 105.9(10) . . ?
H63A C63 H63B 108.7 . . ?
C64 C63 H63A 110.6 . . ?
C64 C63 H63B 110.6 . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
H64A C64 H64B 108.1 . . ?
C65 C64 C63 110.6(11) . . ?
C65 C64 H64A 109.5 . . ?
C65 C64 H64B 109.5 . . ?
C64 C65 H65B 111.2 . . ?
C64 C65 H65A 111.2 . . ?
C64 C65 C66 102.9(12) . . ?
H65B C65 H65A 109.1 . . ?
C66 C65 H65B 111.2 . . ?
C66 C65 H65A 111.2 . . ?
O1 C66 C65 109.5(10) . . ?
O1 C66 H66A 109.8 . . ?
O1 C66 H66B 109.8 . . ?
C65 C66 H66A 109.8 . . ?
C65 C66 H66B 109.8 . . ?
H66A C66 H66B 108.2 . . ?
N1 C5AA Pd1 171.5(8) . . ?
N1 C8AA C4AA 119.1(8) . . ?
C4 C8AA N1 118.6(8) . . ?
C4 C8AA C4AA 122.3(8) . . ?
C8AA C4AA C9 119.9(7) . . ?
C7 C4AA C8AA 117.7(8) . . ?
C7 C4AA C9 122.5(7) . . ?
C1AA C9 C4AA 118.6(7) . . ?
C10 C9 C4AA 120.3(7) . . ?
C10 C9 C1AA 121.1(8) . . ?
C9 C1AA C16 121.1(8) . . ?
C13 C1AA C9 117.9(8) . . ?
C13 C1AA C16 120.9(8) . . ?
C1AA C16 H16 106.8 . . ?
C1AA C16 C15 111.4(8) . . ?
C2AA C16 C1AA 113.1(8) . . ?
C2AA C16 H16 106.8 . . ?
C2AA C16 C15 111.4(9) . . ?
C15 C16 H16 106.8 . . ?
C16 C2AA H2AA 109.5 . . ?
C16 C2AA H2AB 109.5 . . ?
C16 C2AA H2AC 109.5 . . ?
H2AA C2AA H2AB 109.5 . . ?
H2AA C2AA H2AC 109.5 . . ?
H2AB C2AA H2AC 109.5 . . ?
C16 C15 H15A 109.5 . . ?
C16 C15 H15B 109.5 . . ?
C16 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C1AA C13 H13 119.4 . . ?
C1AA C13 C0AA 121.3(9) . . ?
C0AA C13 H13 119.4 . . ?
C13 C0AA H0AA 120.2 . . ?
C11 C0AA C13 119.5(8) . . ?
C11 C0AA H0AA 120.2 . . ?
C0AA C11 H11 119.4 . . ?
C0AA C11 C10 121.1(8) . . ?
C10 C11 H11 119.4 . . ?
C9 C10 C11 119.0(8) . . ?
C9 C10 C18 121.0(8) . . ?
C11 C10 C18 119.8(7) . . ?
C10 C18 H18 107.5 . . ?
C10 C18 C19 111.2(8) . . ?
C10 C18 C20 110.1(8) . . ?
C19 C18 H18 107.5 . . ?
C19 C18 C20 112.8(9) . . ?
C20 C18 H18 107.5 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C4AA C7 H7 119.5 . . ?
C4AA C7 C6 121.0(8) . . ?
C6 C7 H7 119.5 . . ?
C7 C6 H6 119.9 . . ?
C3AA C6 C7 120.2(8) . . ?
C3AA C6 H6 119.9 . . ?
C6 C3AA H3AA 119.4 . . ?
C6 C3AA C4 121.3(8) . . ?
C4 C3AA H3AA 119.4 . . ?
C8AA C4 C3AA 117.5(8) . . ?
C8AA C4 C21 118.3(8) . . ?
C3AA C4 C21 124.2(7) . . ?
C22 C21 C4 118.9(8) . . ?
C26 C21 C4 120.7(9) . . ?
C26 C21 C22 120.2(9) . . ?
C21 C22 C30 122.4(8) . . ?
C23 C22 C21 119.4(9) . . ?
C23 C22 C30 118.2(9) . . ?
Ag1 C23 H23 89.9 . . ?
C22 C23 Ag1 99.8(6) . . ?
C22 C23 H23 121.4 . . ?
C22 C23 C24 117.1(10) . . ?
C24 C23 Ag1 80.2(6) . . ?
C24 C23 H23 121.4 . . ?
C23 C24 H24 119.3 . . ?
C25 C24 C23 121.4(10) . . ?
C25 C24 H24 119.3 . . ?
C24 C25 H25 119.2 . . ?
C24 C25 C26 121.7(10) . . ?
C26 C25 H25 119.2 . . ?
C21 C26 C27 120.7(9) . . ?
C25 C26 C21 120.1(10) . . ?
C25 C26 C27 119.1(9) . . ?
C26 C27 H27 107.9 . . ?
C29 C27 C26 111.8(9) . . ?
C29 C27 H27 107.9 . . ?
C29 C27 C28 110.2(8) . . ?
C28 C27 C26 110.9(10) . . ?
C28 C27 H27 107.9 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C22 C30 H30 107.3 . . ?
C31 C30 C22 111.0(8) . . ?
C31 C30 H30 107.3 . . ?
C32 C30 C22 111.7(8) . . ?
C32 C30 H30 107.3 . . ?
C32 C30 C31 112.2(9) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
F3 C67 S1 113.1(7) . . ?
F3 C67 F1 107.8(8) . . ?
F3 C67 F2 106.5(7) . . ?
F1 C67 S1 112.8(7) . . ?
F1 C67 F2 106.4(8) . . ?
F2 C67 S1 109.8(6) . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_CHEMW03_JFig685             
;
PROBLEM: ALERT: The ratio of given/expected molecular weight as
RESPONSE: SQUEEZE was used and the solvent added to the formula
;
_vrf_PLAT308_JFig685             
;
PROBLEM: Single Bonded Metal Atom (Unusual !) ...........        Ag1 Check 
RESPONSE: Ag1 has close contacts to the DIPP rings
;
_vrf_PLAT987_JFig685             
;
PROBLEM: The Flack x is >> 0 -  Do a BASF/TWIN Refinement     Please Check
RESPONSE: Molecule is not chiral
;
# end Validation Reply Form
####################################################################### 
# 
# 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_JFig763q
_database_code_depnum_ccdc_archive 'CCDC 1414419'
_audit_update_record             
;
2015-07-22 deposited with the CCDC.
2015-09-17 downloaded from the CCDC.
;
_audit_creation_date             2015-07-17
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2014/6
_chemical_name_common            '[AgPt(CNArDipp2)2(THF)]OTf'
_chemical_name_systematic        ?
_chemical_formula_moiety         'C66 H82 Ag N2 O Pt, C F3 O3 S, 3(C4 H8 O)'
_chemical_formula_sum            'C79 H106 Ag F3 N5 O4 Pt S'
_chemical_formula_weight         1581.70
_chemical_absolute_configuration .
_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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x+1/2, -y, z+1/2'

_cell_length_a                   15.6478(15)
_cell_length_b                   21.2503(19)
_cell_length_c                   24.077(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8006.3(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9058
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      25.404
_cell_measurement_theta_min      2.466
_shelx_estimated_absorpt_T_max   0.679
_shelx_estimated_absorpt_T_min   0.482
_exptl_absorpt_coefficient_mu    2.071
_exptl_absorpt_correction_T_max  0.0916
_exptl_absorpt_correction_T_min  0.0625
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0970 before and 0.0675 after correction.
The Ratio of minimum to maximum transmission is 0.6823.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Yellow
_exptl_crystal_colour_primary    Yellow
_exptl_crystal_density_diffrn    1.312
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Blocks
_exptl_crystal_F_000             3260
_exptl_crystal_size_max          0.413
_exptl_crystal_size_mid          0.405
_exptl_crystal_size_min          0.203
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0316
_diffrn_reflns_av_unetI/netI     0.0632
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            30304
_diffrn_reflns_point_group_measured_fraction_full 0.919
_diffrn_reflns_point_group_measured_fraction_max 0.913
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.404
_diffrn_reflns_theta_min         2.557
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker Photon-100 area detector'
_diffrn_detector_area_resol_mean 10.5
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       'four-circle KAPPA diffractometer'
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'Double Bounce Multilayer Mirror'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\mus'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.686
_reflns_Friedel_fraction_full    0.829
_reflns_Friedel_fraction_max     0.818
_reflns_number_gt                11836
_reflns_number_total             13450
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'APEX2 v2013.6-2 (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2008)'
_refine_diff_density_max         2.246
_refine_diff_density_min         -0.637
_refine_diff_density_rms         0.094
_refine_ls_abs_structure_details 
;
 Flack x determined using 4332 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.062(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     741
_refine_ls_number_reflns         13450
_refine_ls_number_restraints     70
_refine_ls_R_factor_all          0.0453
_refine_ls_R_factor_gt           0.0359
_refine_ls_restrained_S_all      1.032
_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)+(0.0420P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0851
_refine_ls_wR_factor_ref         0.0888
_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
 C65-C64 = C65A-C64A = C66A-C65A = C66-C65 = C64-C63 = C64A-C63A
 1.5 with sigma of 0.02
 O1-C66A = O1-C66 = O1-C63 = O1-C63A
 1.4 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C65A) = Uanis(C65)
Uanis(C64) = Uanis(C64A)
Uanis(C66) = Uanis(C66A)
Uanis(C63A) = Uanis(C63)
4. Rigid body (RIGU) restrains
 C63, C63A, O1, C66, C66A, C65A, C65, C64, C64A
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
5. Others
 Sof(C63A)=Sof(H63C)=Sof(H63D)=Sof(C64A)=Sof(H64C)=Sof(H64D)=Sof(C65A)=
 Sof(H65C)=Sof(H65D)=Sof(C66A)=Sof(H66C)=Sof(H66D)=1-FVAR(1)
 Sof(C63)=Sof(H63A)=Sof(H63B)=Sof(C64)=Sof(H64A)=Sof(H64B)=Sof(C65)=Sof(H65A)=
 Sof(H65B)=Sof(C66)=Sof(H66A)=Sof(H66B)=FVAR(1)
6.a Ternary CH refined with riding coordinates:
 C15(H15), C18(H18), C27(H27), C30(H30), C45(H45), C48(H48), C57(H57), C60(H60)
6.b Secondary CH2 refined with riding coordinates:
 C63(H63A,H63B), C64(H64A,H64B), C65(H65A,H65B), C66(H66A,H66B), C63A(H63C,
 H63D), C64A(H64C,H64D), C65A(H65C,H65D), C66A(H66C,H66D)
6.c Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C11(H11), C12(H12), C13(H13), C23(H23), C24(H24),
 C25(H25), C35(H35), C36(H36), C37(H37), C41(H41), C42(H42), C43(H43), C53(H53),
  C54(H54), C55(H55)
6.d Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C19(H19A,H19B,H19C), C20(H20A,H20B,
 H20C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C31(H31A,H31B,H31C), C32(H32A,
 H32B,H32C), C46(H46A,H46B,H46C), C47(H47A,H47B,H47C), C49(H49A,H49B,H49C),
 C50(H50A,H50B,H50C), C58(H58A,H58B,H58C), C59(H59A,H59B,H59C), C61(H61A,H61B,
 H61C), C62(H62A,H62B,H62C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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 0.26504(2) 0.51137(2) 0.13586(2) 0.02422(9) Uani 1 1 d . . . . .
Ag1 Ag 0.10439(3) 0.50915(3) 0.16790(2) 0.03425(15) Uani 1 1 d . . . . .
O1 O 0.4139(3) 0.5137(3) 0.11862(19) 0.0387(12) Uani 1 1 d D U . . .
N1 N 0.2394(4) 0.6541(3) 0.1242(2) 0.0191(13) Uani 1 1 d . . . . .
N2 N 0.2526(4) 0.3683(3) 0.11864(19) 0.0230(16) Uani 1 1 d . . . . .
C1 C 0.2476(4) 0.6013(4) 0.1327(3) 0.0229(16) Uani 1 1 d . . . . .
C2 C 0.2557(5) 0.4217(4) 0.1281(2) 0.0282(18) Uani 1 1 d . . . . .
C3 C 0.2128(6) 0.7151(4) 0.1166(3) 0.026(2) Uani 1 1 d . . . . .
C4 C 0.1340(5) 0.7335(3) 0.1393(3) 0.0212(15) Uani 1 1 d . . . . .
C5 C 0.1082(5) 0.7957(3) 0.1332(3) 0.0262(16) Uani 1 1 d . . . . .
H5 H 0.0565 0.8098 0.1497 0.031 Uiso 1 1 calc R . . . .
C6 C 0.1582(5) 0.8371(4) 0.1030(3) 0.0287(18) Uani 1 1 d . . . . .
H6 H 0.1400 0.8794 0.0985 0.034 Uiso 1 1 calc R . . . .
C7 C 0.2351(5) 0.8176(3) 0.0788(2) 0.0269(17) Uani 1 1 d . . . . .
H7 H 0.2677 0.8466 0.0576 0.032 Uiso 1 1 calc R . . . .
C8 C 0.2644(5) 0.7559(3) 0.0856(2) 0.0223(16) Uani 1 1 d . . . . .
C9 C 0.3464(5) 0.7334(3) 0.0612(3) 0.0235(17) Uani 1 1 d . . . . .
C10 C 0.3440(6) 0.6947(4) 0.0134(3) 0.0299(19) Uani 1 1 d . . . . .
C11 C 0.4213(6) 0.6778(4) -0.0101(3) 0.036(2) Uani 1 1 d . . . . .
H11 H 0.4209 0.6522 -0.0424 0.043 Uiso 1 1 calc R . . . .
C12 C 0.4987(6) 0.6965(4) 0.0116(3) 0.039(2) Uani 1 1 d . . . . .
H12 H 0.5507 0.6850 -0.0061 0.047 Uiso 1 1 calc R . . . .
C13 C 0.4993(5) 0.7325(4) 0.0598(3) 0.0326(19) Uani 1 1 d . . . . .
H13 H 0.5523 0.7443 0.0759 0.039 Uiso 1 1 calc R . . . .
C14 C 0.4246(5) 0.7513(4) 0.0845(3) 0.0282(19) Uani 1 1 d . . . . .
C15 C 0.4267(5) 0.7887(4) 0.1389(3) 0.0324(18) Uani 1 1 d . . . . .
H15 H 0.3763 0.8177 0.1387 0.039 Uiso 1 1 calc R . . . .
C16 C 0.5075(6) 0.8297(5) 0.1453(4) 0.052(2) Uani 1 1 d . . . . .
H16A H 0.5024 0.8556 0.1787 0.078 Uiso 1 1 calc GR . . . .
H16B H 0.5137 0.8569 0.1127 0.078 Uiso 1 1 calc GR . . . .
H16C H 0.5578 0.8024 0.1485 0.078 Uiso 1 1 calc GR . . . .
C17 C 0.4161(6) 0.7444(4) 0.1878(3) 0.044(2) Uani 1 1 d . . . . .
H17A H 0.3684 0.7157 0.1807 0.067 Uiso 1 1 calc GR . . . .
H17B H 0.4043 0.7689 0.2214 0.067 Uiso 1 1 calc GR . . . .
H17C H 0.4688 0.7201 0.1930 0.067 Uiso 1 1 calc GR . . . .
C18 C 0.2598(6) 0.6745(4) -0.0130(3) 0.0307(18) Uani 1 1 d . . . . .
H18 H 0.2130 0.6833 0.0142 0.037 Uiso 1 1 calc R . . . .
C19 C 0.2594(6) 0.6035(4) -0.0252(3) 0.050(2) Uani 1 1 d . . . . .
H19A H 0.2057 0.5920 -0.0435 0.076 Uiso 1 1 calc GR . . . .
H19B H 0.2649 0.5801 0.0097 0.076 Uiso 1 1 calc GR . . . .
H19C H 0.3075 0.5931 -0.0496 0.076 Uiso 1 1 calc GR . . . .
C20 C 0.2418(6) 0.7126(5) -0.0653(3) 0.051(2) Uani 1 1 d . . . . .
H20A H 0.2909 0.7097 -0.0905 0.076 Uiso 1 1 calc GR . . . .
H20B H 0.2321 0.7567 -0.0553 0.076 Uiso 1 1 calc GR . . . .
H20C H 0.1909 0.6958 -0.0839 0.076 Uiso 1 1 calc GR . . . .
C21 C 0.0826(5) 0.6845(4) 0.1694(3) 0.0250(17) Uani 1 1 d . . . . .
C22 C 0.0266(5) 0.6445(3) 0.1387(3) 0.0267(16) Uani 1 1 d . . . . .
C23 C -0.0161(5) 0.5975(4) 0.1675(3) 0.0301(18) Uani 1 1 d . . . . .
H23 H -0.0531 0.5699 0.1480 0.036 Uiso 1 1 calc R . . . .
C24 C -0.0055(5) 0.5900(4) 0.2250(3) 0.033(2) Uani 1 1 d . . . . .
H24 H -0.0371 0.5588 0.2443 0.039 Uiso 1 1 calc R . . . .
C25 C 0.0505(5) 0.6280(4) 0.2532(3) 0.0302(19) Uani 1 1 d . . . . .
H25 H 0.0588 0.6217 0.2919 0.036 Uiso 1 1 calc R . . . .
C26 C 0.0952(5) 0.6750(4) 0.2266(3) 0.0272(18) Uani 1 1 d . . . . .
C27 C 0.1583(5) 0.7148(4) 0.2599(3) 0.033(2) Uani 1 1 d . . . . .
H27 H 0.1849 0.7457 0.2337 0.039 Uiso 1 1 calc R . . . .
C28 C 0.2294(6) 0.6744(4) 0.2834(3) 0.045(2) Uani 1 1 d . . . . .
H28A H 0.2727 0.7015 0.3005 0.067 Uiso 1 1 calc GR . . . .
H28B H 0.2555 0.6498 0.2534 0.067 Uiso 1 1 calc GR . . . .
H28C H 0.2058 0.6459 0.3115 0.067 Uiso 1 1 calc GR . . . .
C29 C 0.1119(6) 0.7527(4) 0.3054(3) 0.042(2) Uani 1 1 d . . . . .
H29A H 0.0872 0.7237 0.3327 0.063 Uiso 1 1 calc GR . . . .
H29B H 0.0662 0.7779 0.2886 0.063 Uiso 1 1 calc GR . . . .
H29C H 0.1527 0.7807 0.3240 0.063 Uiso 1 1 calc GR . . . .
C30 C 0.0122(5) 0.6542(4) 0.0769(3) 0.032(2) Uani 1 1 d . . . . .
H30 H 0.0473 0.6909 0.0646 0.039 Uiso 1 1 calc R . . . .
C31 C 0.0416(7) 0.5955(4) 0.0444(3) 0.049(3) Uani 1 1 d . . . . .
H31A H 0.0079 0.5590 0.0561 0.073 Uiso 1 1 calc GR . . . .
H31B H 0.1022 0.5876 0.0518 0.073 Uiso 1 1 calc GR . . . .
H31C H 0.0333 0.6026 0.0045 0.073 Uiso 1 1 calc GR . . . .
C32 C -0.0805(5) 0.6690(4) 0.0663(3) 0.040(2) Uani 1 1 d . . . . .
H32A H -0.1158 0.6330 0.0776 0.060 Uiso 1 1 calc GR . . . .
H32B H -0.0890 0.6773 0.0267 0.060 Uiso 1 1 calc GR . . . .
H32C H -0.0971 0.7062 0.0878 0.060 Uiso 1 1 calc GR . . . .
C33 C 0.2306(6) 0.3052(3) 0.1117(2) 0.0231(16) Uani 1 1 d . . . . .
C34 C 0.1529(5) 0.2851(3) 0.1324(3) 0.0224(15) Uani 1 1 d . . . . .
C35 C 0.1325(5) 0.2217(3) 0.1269(3) 0.0225(16) Uani 1 1 d . . . . .
H35 H 0.0803 0.2060 0.1416 0.027 Uiso 1 1 calc R . . . .
C36 C 0.1885(5) 0.1815(3) 0.0999(3) 0.0253(17) Uani 1 1 d . . . . .
H36 H 0.1739 0.1383 0.0958 0.030 Uiso 1 1 calc R . . . .
C37 C 0.2657(6) 0.2032(3) 0.0786(2) 0.0243(16) Uani 1 1 d . . . . .
H37 H 0.3034 0.1747 0.0605 0.029 Uiso 1 1 calc R . . . .
C38 C 0.2883(5) 0.2660(3) 0.0836(3) 0.0206(17) Uani 1 1 d . . . . .
C39 C 0.3699(5) 0.2913(3) 0.0592(3) 0.0234(17) Uani 1 1 d . . . . .
C40 C 0.4477(5) 0.2802(4) 0.0840(3) 0.0273(19) Uani 1 1 d . . . . .
C41 C 0.5216(5) 0.3026(4) 0.0590(3) 0.033(2) Uani 1 1 d . . . . .
H41 H 0.5754 0.2961 0.0763 0.040 Uiso 1 1 calc R . . . .
C42 C 0.5173(6) 0.3342(4) 0.0086(3) 0.037(2) Uani 1 1 d . . . . .
H42 H 0.5683 0.3484 -0.0087 0.045 Uiso 1 1 calc R . . . .
C43 C 0.4394(6) 0.3452(4) -0.0163(3) 0.034(2) Uani 1 1 d . . . . .
H43 H 0.4373 0.3670 -0.0507 0.040 Uiso 1 1 calc R . . . .
C44 C 0.3640(5) 0.3248(4) 0.0082(3) 0.0252(18) Uani 1 1 d . . . . .
C45 C 0.2790(6) 0.3363(4) -0.0202(3) 0.0307(19) Uani 1 1 d . . . . .
H45 H 0.2342 0.3363 0.0095 0.037 Uiso 1 1 calc R . . . .
C46 C 0.2580(6) 0.2826(4) -0.0594(3) 0.044(2) Uani 1 1 d . . . . .
H46A H 0.2975 0.2834 -0.0910 0.065 Uiso 1 1 calc GR . . . .
H46B H 0.1993 0.2871 -0.0728 0.065 Uiso 1 1 calc GR . . . .
H46C H 0.2638 0.2424 -0.0396 0.065 Uiso 1 1 calc GR . . . .
C47 C 0.2738(6) 0.4002(4) -0.0498(3) 0.047(2) Uani 1 1 d . . . . .
H47A H 0.2926 0.4335 -0.0244 0.070 Uiso 1 1 calc GR . . . .
H47B H 0.2146 0.4082 -0.0612 0.070 Uiso 1 1 calc GR . . . .
H47C H 0.3107 0.3997 -0.0826 0.070 Uiso 1 1 calc GR . . . .
C48 C 0.4529(5) 0.2481(4) 0.1410(3) 0.0332(18) Uani 1 1 d . . . . .
H48 H 0.4040 0.2179 0.1429 0.040 Uiso 1 1 calc R . . . .
C49 C 0.5327(6) 0.2102(5) 0.1507(3) 0.049(2) Uani 1 1 d . . . . .
H49A H 0.5810 0.2387 0.1570 0.073 Uiso 1 1 calc GR . . . .
H49B H 0.5442 0.1840 0.1180 0.073 Uiso 1 1 calc GR . . . .
H49C H 0.5249 0.1832 0.1833 0.073 Uiso 1 1 calc GR . . . .
C50 C 0.4393(6) 0.2960(5) 0.1881(3) 0.048(3) Uani 1 1 d . . . . .
H50A H 0.4361 0.2738 0.2237 0.072 Uiso 1 1 calc GR . . . .
H50B H 0.3859 0.3190 0.1817 0.072 Uiso 1 1 calc GR . . . .
H50C H 0.4872 0.3257 0.1888 0.072 Uiso 1 1 calc GR . . . .
C51 C 0.0945(5) 0.3336(3) 0.1574(3) 0.0228(17) Uani 1 1 d . . . . .
C52 C 0.1007(5) 0.3477(4) 0.2146(3) 0.0265(17) Uani 1 1 d . . . . .
C53 C 0.0479(5) 0.3928(4) 0.2356(3) 0.032(2) Uani 1 1 d . . . . .
H53 H 0.0508 0.4023 0.2742 0.038 Uiso 1 1 calc R . . . .
C54 C -0.0104(5) 0.4254(4) 0.2023(3) 0.0323(19) Uani 1 1 d . . . . .
H54 H -0.0478 0.4558 0.2182 0.039 Uiso 1 1 calc R . . . .
C55 C -0.0127(5) 0.4131(4) 0.1468(3) 0.0318(19) Uani 1 1 d . . . . .
H55 H -0.0505 0.4362 0.1236 0.038 Uiso 1 1 calc R . . . .
C56 C 0.0395(5) 0.3672(4) 0.1237(3) 0.0263(18) Uani 1 1 d . . . . .
C57 C 0.0337(5) 0.3536(4) 0.0603(3) 0.0284(18) Uani 1 1 d . . . . .
H57 H 0.0788 0.3221 0.0507 0.034 Uiso 1 1 calc R . . . .
C58 C -0.0532(6) 0.3248(4) 0.0465(3) 0.042(2) Uani 1 1 d . . . . .
H58A H -0.0987 0.3519 0.0609 0.063 Uiso 1 1 calc GR . . . .
H58B H -0.0575 0.2831 0.0637 0.063 Uiso 1 1 calc GR . . . .
H58C H -0.0591 0.3208 0.0061 0.063 Uiso 1 1 calc GR . . . .
C59 C 0.0506(6) 0.4126(4) 0.0271(3) 0.043(2) Uani 1 1 d . . . . .
H59A H 0.0501 0.4026 -0.0126 0.064 Uiso 1 1 calc GR . . . .
H59B H 0.1066 0.4298 0.0373 0.064 Uiso 1 1 calc GR . . . .
H59C H 0.0062 0.4439 0.0351 0.064 Uiso 1 1 calc GR . . . .
C60 C 0.1664(6) 0.3141(4) 0.2518(3) 0.034(2) Uani 1 1 d . . . . .
H60 H 0.2012 0.2857 0.2277 0.040 Uiso 1 1 calc R . . . .
C61 C 0.1192(6) 0.2727(4) 0.2953(3) 0.043(2) Uani 1 1 d . . . . .
H61A H 0.1611 0.2478 0.3161 0.064 Uiso 1 1 calc GR . . . .
H61B H 0.0794 0.2444 0.2762 0.064 Uiso 1 1 calc GR . . . .
H61C H 0.0875 0.2998 0.3210 0.064 Uiso 1 1 calc GR . . . .
C62 C 0.2273(6) 0.3609(5) 0.2796(3) 0.046(2) Uani 1 1 d . . . . .
H62A H 0.2553 0.3865 0.2510 0.069 Uiso 1 1 calc GR . . . .
H62B H 0.2706 0.3378 0.3007 0.069 Uiso 1 1 calc GR . . . .
H62C H 0.1950 0.3882 0.3047 0.069 Uiso 1 1 calc GR . . . .
C63 C 0.4633(9) 0.5710(6) 0.1172(7) 0.045(3) Uani 0.637(12) 1 d D U P A 1
H63A H 0.4678 0.5895 0.1548 0.054 Uiso 0.637(12) 1 calc R . P A 1
H63B H 0.4364 0.6022 0.0921 0.054 Uiso 0.637(12) 1 calc R . P A 1
C64 C 0.5491(9) 0.5526(7) 0.0961(8) 0.054(3) Uani 0.637(12) 1 d D U P A 1
H64A H 0.5735 0.5867 0.0731 0.064 Uiso 0.637(12) 1 calc R . P A 1
H64B H 0.5884 0.5444 0.1275 0.064 Uiso 0.637(12) 1 calc R . P A 1
C65 C 0.5378(10) 0.4951(7) 0.0626(7) 0.052(3) Uani 0.637(12) 1 d D U P A 1
H65A H 0.5807 0.4628 0.0727 0.062 Uiso 0.637(12) 1 calc R . P A 1
H65B H 0.5426 0.5044 0.0225 0.062 Uiso 0.637(12) 1 calc R . P A 1
C66 C 0.4463(8) 0.4727(6) 0.0775(6) 0.045(2) Uani 0.637(12) 1 d D U P A 1
H66A H 0.4093 0.4738 0.0441 0.054 Uiso 0.637(12) 1 calc R . P A 1
H66B H 0.4478 0.4290 0.0917 0.054 Uiso 0.637(12) 1 calc R . P A 1
C63A C 0.4528(16) 0.5638(10) 0.0895(11) 0.045(3) Uani 0.363(12) 1 d D U P A 2
H63C H 0.4618 0.5992 0.1155 0.054 Uiso 0.363(12) 1 calc R . P A 2
H63D H 0.4130 0.5784 0.0602 0.054 Uiso 0.363(12) 1 calc R . P A 2
C64A C 0.5358(17) 0.5478(12) 0.0632(13) 0.054(3) Uani 0.363(12) 1 d D U P A 2
H64C H 0.5831 0.5737 0.0781 0.064 Uiso 0.363(12) 1 calc R . P A 2
H64D H 0.5336 0.5521 0.0223 0.064 Uiso 0.363(12) 1 calc R . P A 2
C65A C 0.5429(18) 0.4793(12) 0.0812(13) 0.052(3) Uani 0.363(12) 1 d D U P A 2
H65C H 0.5930 0.4745 0.1059 0.062 Uiso 0.363(12) 1 calc R . P A 2
H65D H 0.5524 0.4527 0.0481 0.062 Uiso 0.363(12) 1 calc R . P A 2
C66A C 0.4614(15) 0.4561(9) 0.1122(12) 0.045(2) Uani 0.363(12) 1 d D U P A 2
H66C H 0.4294 0.4249 0.0898 0.054 Uiso 0.363(12) 1 calc R . P A 2
H66D H 0.4758 0.4373 0.1487 0.054 Uiso 0.363(12) 1 calc R . P A 2
S1 S 0.56048(11) 0.48264(10) -0.12795(7) 0.0299(4) Uani 1 1 d . . . . .
F1 F 0.3988(3) 0.5009(2) -0.15170(16) 0.0457(12) Uani 1 1 d . . . . .
F2 F 0.4281(3) 0.5061(2) -0.06452(15) 0.0496(12) Uani 1 1 d . . . . .
F3 F 0.4630(3) 0.5823(2) -0.11871(15) 0.0455(13) Uani 1 1 d . . . . .
O2 O 0.5844(3) 0.5075(3) -0.18081(17) 0.0372(13) Uani 1 1 d . . . . .
O3 O 0.5403(4) 0.4170(2) -0.1280(2) 0.0385(14) Uani 1 1 d . . . . .
O4 O 0.6100(3) 0.5039(3) -0.08168(18) 0.0503(16) Uani 1 1 d . . . . .
C67 C 0.4575(6) 0.5194(4) -0.1144(3) 0.039(2) Uani 1 1 d . . . . .


_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 Ag1 2.6299(6) . ?
Pt1 O1 2.366(5) . ?
Pt1 C1 1.932(8) . ?
Pt1 C2 1.920(9) . ?
Ag1 C23 2.661(8) . ?
Ag1 C54 2.660(8) . ?
O1 C63 1.443(13) . ?
O1 C66 1.414(12) . ?
O1 C63A 1.413(19) . ?
O1 C66A 1.441(19) . ?
N1 C1 1.148(8) . ?
N1 C3 1.374(10) . ?
N2 C2 1.159(9) . ?
N2 C33 1.394(9) . ?
C3 C4 1.406(11) . ?
C3 C8 1.400(10) . ?
C4 C5 1.390(10) . ?
C4 C21 1.501(10) . ?
C5 H5 0.9500 . ?
C5 C6 1.383(10) . ?
C6 H6 0.9500 . ?
C6 C7 1.399(11) . ?
C7 H7 0.9500 . ?
C7 C8 1.398(10) . ?
C8 C9 1.488(11) . ?
C9 C10 1.416(10) . ?
C9 C14 1.399(11) . ?
C10 C11 1.382(12) . ?
C10 C18 1.525(12) . ?
C11 H11 0.9500 . ?
C11 C12 1.378(12) . ?
C12 H12 0.9500 . ?
C12 C13 1.392(11) . ?
C13 H13 0.9500 . ?
C13 C14 1.370(11) . ?
C14 C15 1.531(10) . ?
C15 H15 1.0000 . ?
C15 C16 1.544(11) . ?
C15 C17 1.517(11) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18 1.0000 . ?
C18 C19 1.537(11) . ?
C18 C20 1.524(11) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.428(10) . ?
C21 C26 1.405(9) . ?
C22 C23 1.388(10) . ?
C22 C30 1.517(10) . ?
C23 H23 0.9500 . ?
C23 C24 1.402(10) . ?
C24 H24 0.9500 . ?
C24 C25 1.371(11) . ?
C25 H25 0.9500 . ?
C25 C26 1.376(11) . ?
C26 C27 1.529(11) . ?
C27 H27 1.0000 . ?
C27 C28 1.514(11) . ?
C27 C29 1.542(11) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30 1.0000 . ?
C30 C31 1.543(11) . ?
C30 C32 1.507(12) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.382(11) . ?
C33 C38 1.401(11) . ?
C34 C35 1.391(10) . ?
C34 C51 1.502(10) . ?
C35 H35 0.9500 . ?
C35 C36 1.387(10) . ?
C36 H36 0.9500 . ?
C36 C37 1.392(11) . ?
C37 H37 0.9500 . ?
C37 C38 1.387(10) . ?
C38 C39 1.506(10) . ?
C39 C40 1.376(11) . ?
C39 C44 1.421(9) . ?
C40 C41 1.388(11) . ?
C40 C48 1.536(11) . ?
C41 H41 0.9500 . ?
C41 C42 1.388(11) . ?
C42 H42 0.9500 . ?
C42 C43 1.379(12) . ?
C43 H43 0.9500 . ?
C43 C44 1.388(11) . ?
C44 C45 1.516(11) . ?
C45 H45 1.0000 . ?
C45 C46 1.517(11) . ?
C45 C47 1.536(11) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48 1.0000 . ?
C48 C49 1.504(11) . ?
C48 C50 1.537(11) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 C52 1.412(9) . ?
C51 C56 1.382(11) . ?
C52 C53 1.363(11) . ?
C52 C60 1.539(11) . ?
C53 H53 0.9500 . ?
C53 C54 1.399(11) . ?
C54 H54 0.9500 . ?
C54 C55 1.363(10) . ?
C55 H55 0.9500 . ?
C55 C56 1.388(11) . ?
C56 C57 1.558(9) . ?
C57 H57 1.0000 . ?
C57 C58 1.527(11) . ?
C57 C59 1.510(11) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60 1.0000 . ?
C60 C61 1.555(11) . ?
C60 C62 1.530(11) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C63 C64 1.488(16) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C64 C65 1.475(17) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C65 C66 1.550(16) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C63A H63C 0.9900 . ?
C63A H63D 0.9900 . ?
C63A C64A 1.48(2) . ?
C64A H64C 0.9900 . ?
C64A H64D 0.9900 . ?
C64A C65A 1.52(2) . ?
C65A H65C 0.9900 . ?
C65A H65D 0.9900 . ?
C65A C66A 1.56(2) . ?
C66A H66C 0.9900 . ?
C66A H66D 0.9900 . ?
S1 O2 1.428(5) . ?
S1 O3 1.431(6) . ?
S1 O4 1.430(5) . ?
S1 C67 1.820(8) . ?
F1 C67 1.344(9) . ?
F2 C67 1.316(8) . ?
F3 C67 1.343(10) . ?

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
O1 Pt1 Ag1 173.05(11) . . ?
C1 Pt1 Ag1 83.9(2) . . ?
C1 Pt1 O1 96.4(2) . . ?
C2 Pt1 Ag1 86.4(2) . . ?
C2 Pt1 O1 94.5(3) . . ?
C2 Pt1 C1 165.2(2) . . ?
Pt1 Ag1 C23 131.56(17) . . ?
Pt1 Ag1 C54 138.48(18) . . ?
C54 Ag1 C23 89.7(2) . . ?
C63 O1 Pt1 123.3(7) . . ?
C66 O1 Pt1 117.6(6) . . ?
C66 O1 C63 108.1(8) . . ?
C63A O1 Pt1 121.8(11) . . ?
C63A O1 C66A 111.4(13) . . ?
C66A O1 Pt1 120.6(9) . . ?
C1 N1 C3 168.6(8) . . ?
C2 N2 C33 167.4(8) . . ?
N1 C1 Pt1 171.9(6) . . ?
N2 C2 Pt1 173.9(6) . . ?
N1 C3 C4 118.4(6) . . ?
N1 C3 C8 118.7(7) . . ?
C8 C3 C4 122.9(7) . . ?
C3 C4 C21 117.7(6) . . ?
C5 C4 C3 118.5(7) . . ?
C5 C4 C21 123.8(7) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 C4 119.7(7) . . ?
C6 C5 H5 120.1 . . ?
C5 C6 H6 119.4 . . ?
C5 C6 C7 121.1(7) . . ?
C7 C6 H6 119.4 . . ?
C6 C7 H7 119.6 . . ?
C8 C7 C6 120.8(7) . . ?
C8 C7 H7 119.6 . . ?
C3 C8 C9 120.6(6) . . ?
C7 C8 C3 116.9(7) . . ?
C7 C8 C9 122.5(7) . . ?
C10 C9 C8 119.0(7) . . ?
C14 C9 C8 120.6(6) . . ?
C14 C9 C10 120.4(7) . . ?
C9 C10 C18 121.7(7) . . ?
C11 C10 C9 117.5(8) . . ?
C11 C10 C18 120.7(7) . . ?
C10 C11 H11 118.7 . . ?
C12 C11 C10 122.6(7) . . ?
C12 C11 H11 118.7 . . ?
C11 C12 H12 120.7 . . ?
C11 C12 C13 118.7(8) . . ?
C13 C12 H12 120.7 . . ?
C12 C13 H13 119.4 . . ?
C14 C13 C12 121.1(8) . . ?
C14 C13 H13 119.4 . . ?
C9 C14 C15 120.1(7) . . ?
C13 C14 C9 119.6(7) . . ?
C13 C14 C15 120.2(7) . . ?
C14 C15 H15 107.4 . . ?
C14 C15 C16 113.3(7) . . ?
C16 C15 H15 107.4 . . ?
C17 C15 C14 109.9(6) . . ?
C17 C15 H15 107.4 . . ?
C17 C15 C16 111.2(7) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C10 C18 H18 107.8 . . ?
C10 C18 C19 111.1(7) . . ?
C19 C18 H18 107.8 . . ?
C20 C18 C10 110.8(7) . . ?
C20 C18 H18 107.8 . . ?
C20 C18 C19 111.3(6) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 C4 119.4(6) . . ?
C26 C21 C4 119.9(7) . . ?
C26 C21 C22 120.5(7) . . ?
C21 C22 C30 121.2(7) . . ?
C23 C22 C21 117.6(7) . . ?
C23 C22 C30 121.1(7) . . ?
Ag1 C23 H23 89.9 . . ?
C22 C23 Ag1 99.7(5) . . ?
C22 C23 H23 119.4 . . ?
C22 C23 C24 121.3(8) . . ?
C24 C23 Ag1 80.4(5) . . ?
C24 C23 H23 119.4 . . ?
C23 C24 H24 120.1 . . ?
C25 C24 C23 119.8(7) . . ?
C25 C24 H24 120.1 . . ?
C24 C25 H25 119.3 . . ?
C24 C25 C26 121.4(7) . . ?
C26 C25 H25 119.3 . . ?
C21 C26 C27 121.6(7) . . ?
C25 C26 C21 119.3(8) . . ?
C25 C26 C27 119.1(6) . . ?
C26 C27 H27 107.6 . . ?
C26 C27 C29 110.9(7) . . ?
C28 C27 C26 110.9(7) . . ?
C28 C27 H27 107.6 . . ?
C28 C27 C29 112.1(6) . . ?
C29 C27 H27 107.6 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C22 C30 H30 108.4 . . ?
C22 C30 C31 110.1(7) . . ?
C31 C30 H30 108.4 . . ?
C32 C30 C22 109.7(7) . . ?
C32 C30 H30 108.4 . . ?
C32 C30 C31 111.6(7) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N2 C33 C38 118.0(7) . . ?
C34 C33 N2 118.1(7) . . ?
C34 C33 C38 123.9(6) . . ?
C33 C34 C35 117.8(7) . . ?
C33 C34 C51 117.9(6) . . ?
C35 C34 C51 124.3(7) . . ?
C34 C35 H35 120.1 . . ?
C36 C35 C34 119.8(7) . . ?
C36 C35 H35 120.1 . . ?
C35 C36 H36 119.4 . . ?
C35 C36 C37 121.2(7) . . ?
C37 C36 H36 119.4 . . ?
C36 C37 H37 119.7 . . ?
C38 C37 C36 120.5(7) . . ?
C38 C37 H37 119.7 . . ?
C33 C38 C39 121.6(6) . . ?
C37 C38 C33 116.8(7) . . ?
C37 C38 C39 121.6(7) . . ?
C40 C39 C38 121.3(6) . . ?
C40 C39 C44 121.2(7) . . ?
C44 C39 C38 117.4(7) . . ?
C39 C40 C41 119.3(7) . . ?
C39 C40 C48 120.8(7) . . ?
C41 C40 C48 119.7(7) . . ?
C40 C41 H41 119.8 . . ?
C42 C41 C40 120.3(8) . . ?
C42 C41 H41 119.8 . . ?
C41 C42 H42 119.8 . . ?
C43 C42 C41 120.3(8) . . ?
C43 C42 H42 119.8 . . ?
C42 C43 H43 119.5 . . ?
C42 C43 C44 120.9(7) . . ?
C44 C43 H43 119.5 . . ?
C39 C44 C45 121.8(7) . . ?
C43 C44 C39 117.9(7) . . ?
C43 C44 C45 120.3(7) . . ?
C44 C45 H45 107.1 . . ?
C44 C45 C46 110.4(7) . . ?
C44 C45 C47 113.5(7) . . ?
C46 C45 H45 107.1 . . ?
C46 C45 C47 111.4(6) . . ?
C47 C45 H45 107.1 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C40 C48 H48 106.6 . . ?
C40 C48 C50 110.9(6) . . ?
C49 C48 C40 114.9(7) . . ?
C49 C48 H48 106.6 . . ?
C49 C48 C50 110.9(7) . . ?
C50 C48 H48 106.6 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C48 C50 H50A 109.5 . . ?
C48 C50 H50B 109.5 . . ?
C48 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C52 C51 C34 119.6(7) . . ?
C56 C51 C34 119.9(6) . . ?
C56 C51 C52 120.3(7) . . ?
C51 C52 C60 121.0(7) . . ?
C53 C52 C51 118.1(7) . . ?
C53 C52 C60 120.9(6) . . ?
C52 C53 H53 119.0 . . ?
C52 C53 C54 122.0(7) . . ?
C54 C53 H53 119.0 . . ?
Ag1 C54 H54 95.0 . . ?
C53 C54 Ag1 94.0(5) . . ?
C53 C54 H54 120.5 . . ?
C55 C54 Ag1 80.8(5) . . ?
C55 C54 C53 119.0(7) . . ?
C55 C54 H54 120.5 . . ?
C54 C55 H55 119.6 . . ?
C54 C55 C56 120.8(8) . . ?
C56 C55 H55 119.6 . . ?
C51 C56 C55 119.7(6) . . ?
C51 C56 C57 121.1(7) . . ?
C55 C56 C57 119.2(7) . . ?
C56 C57 H57 108.0 . . ?
C58 C57 C56 109.8(6) . . ?
C58 C57 H57 108.0 . . ?
C59 C57 C56 110.8(6) . . ?
C59 C57 H57 108.0 . . ?
C59 C57 C58 112.1(7) . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C52 C60 H60 107.8 . . ?
C52 C60 C61 109.8(7) . . ?
C61 C60 H60 107.8 . . ?
C62 C60 C52 111.7(7) . . ?
C62 C60 H60 107.8 . . ?
C62 C60 C61 111.7(6) . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C60 C62 H62A 109.5 . . ?
C60 C62 H62B 109.5 . . ?
C60 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
O1 C63 H63A 110.6 . . ?
O1 C63 H63B 110.6 . . ?
O1 C63 C64 105.7(10) . . ?
H63A C63 H63B 108.7 . . ?
C64 C63 H63A 110.6 . . ?
C64 C63 H63B 110.6 . . ?
C63 C64 H64A 110.3 . . ?
C63 C64 H64B 110.3 . . ?
H64A C64 H64B 108.5 . . ?
C65 C64 C63 107.2(12) . . ?
C65 C64 H64A 110.3 . . ?
C65 C64 H64B 110.3 . . ?
C64 C65 H65A 111.0 . . ?
C64 C65 H65B 111.0 . . ?
C64 C65 C66 103.9(11) . . ?
H65A C65 H65B 109.0 . . ?
C66 C65 H65A 111.0 . . ?
C66 C65 H65B 111.0 . . ?
O1 C66 C65 107.7(10) . . ?
O1 C66 H66A 110.2 . . ?
O1 C66 H66B 110.2 . . ?
C65 C66 H66A 110.2 . . ?
C65 C66 H66B 110.2 . . ?
H66A C66 H66B 108.5 . . ?
O1 C63A H63C 108.6 . . ?
O1 C63A H63D 108.6 . . ?
O1 C63A C64A 114.6(19) . . ?
H63C C63A H63D 107.6 . . ?
C64A C63A H63C 108.6 . . ?
C64A C63A H63D 108.6 . . ?
C63A C64A H64C 111.9 . . ?
C63A C64A H64D 111.9 . . ?
C63A C64A C65A 99(2) . . ?
H64C C64A H64D 109.6 . . ?
C65A C64A H64C 111.9 . . ?
C65A C64A H64D 111.9 . . ?
C64A C65A H65C 109.1 . . ?
C64A C65A H65D 109.1 . . ?
C64A C65A C66A 112(2) . . ?
H65C C65A H65D 107.9 . . ?
C66A C65A H65C 109.1 . . ?
C66A C65A H65D 109.1 . . ?
O1 C66A C65A 101.8(16) . . ?
O1 C66A H66C 111.4 . . ?
O1 C66A H66D 111.4 . . ?
C65A C66A H66C 111.4 . . ?
C65A C66A H66D 111.4 . . ?
H66C C66A H66D 109.3 . . ?
O2 S1 O3 114.7(3) . . ?
O2 S1 O4 115.8(3) . . ?
O2 S1 C67 103.5(3) . . ?
O3 S1 C67 102.9(4) . . ?
O4 S1 O3 115.3(3) . . ?
O4 S1 C67 101.8(3) . . ?
F1 C67 S1 111.1(5) . . ?
F2 C67 S1 112.4(5) . . ?
F2 C67 F1 107.9(7) . . ?
F2 C67 F3 107.9(6) . . ?
F3 C67 S1 110.9(6) . . ?
F3 C67 F1 106.4(6) . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_CHEMW03_JFig763q            
;
PROBLEM: ALERT: The ratio of given/expected molecular weight as
RESPONSE: SQUEEZE was used and the solvent added to the formula.
;
_vrf_PLAT987_JFig763q            
;
PROBLEM: The Flack x is >> 0 -  Do a BASF/TWIN Refinement     Please Check
RESPONSE: Molecule is not chiral.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_JFig767
_database_code_depnum_ccdc_archive 'CCDC 1414420'
_audit_update_record             
;
2015-07-22 deposited with the CCDC.
2015-09-17 downloaded from the CCDC.
;
_audit_creation_date             2015-07-17
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2014/6
_chemical_name_common            '[AgPd(CNArDipp2)2(C7H8)]OTf'
_chemical_name_systematic        ?
_chemical_formula_moiety         'C69 H82 Ag N2 Pd, 2(C7 H8), C F3 O3 S'
_chemical_formula_sum            'C84 H98 Ag F3 N2 O3 Pd S'
_chemical_formula_weight         1486.97
_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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 '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                   14.5289(18)
_cell_length_b                   15.663(2)
_cell_length_c                   17.673(2)
_cell_angle_alpha                96.662(4)
_cell_angle_beta                 109.412(4)
_cell_angle_gamma                94.019(4)
_cell_volume                     3742.0(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9058
_cell_measurement_temperature    100
_cell_measurement_theta_max      25.404
_cell_measurement_theta_min      2.466
_shelx_estimated_absorpt_T_max   0.843
_shelx_estimated_absorpt_T_min   0.738
_exptl_absorpt_coefficient_mu    0.586
_exptl_absorpt_correction_T_max  0.0916
_exptl_absorpt_correction_T_min  0.0625
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0970 before and 0.0675 after correction.
The Ratio of minimum to maximum transmission is 0.6823.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Yellow
_exptl_crystal_colour_primary    Yellow
_exptl_crystal_density_diffrn    1.320
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Block
_exptl_crystal_F_000             1552
_exptl_crystal_size_max          0.552
_exptl_crystal_size_mid          0.503
_exptl_crystal_size_min          0.301
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0344
_diffrn_reflns_av_unetI/netI     0.0428
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            45309
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.422
_diffrn_reflns_theta_min         2.415
_diffrn_ambient_temperature      100
_diffrn_detector                 'Bruker Photon-100 area detector'
_diffrn_detector_area_resol_mean 10.5
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device       'four-circle KAPPA diffractometer'
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'Double Bounce Multilayer Mirror'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\mus'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10714
_reflns_number_total             13526
_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       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'APEX2 v2013.6-2 (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2008)'
_refine_diff_density_max         0.463
_refine_diff_density_min         -0.487
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     884
_refine_ls_number_reflns         13526
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0542
_refine_ls_R_factor_gt           0.0350
_refine_ls_restrained_S_all      1.028
_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)+(0.0290P)²+3.2890P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0696
_refine_ls_wR_factor_ref         0.0756
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H) groups, All C(H,H,H) groups
2. Restrained distances
 C62-H62A
 0.85 with sigma of 0.01
 C62-H62B
 0.85 with sigma of 0.01
 H62A-H62B
 1.388291 with sigma of 0.03
3.a Ternary CH refined with riding coordinates:
 C15(H15), C18(H18), C27(H27), C30(H30), C45(H45), C48(H48), C57(H57), C60(H60)
3.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C11(H11), C12(H12), C13(H13), C23(H23), C24(H24),
 C25(H25), C35(H35), C36(H36), C37(H37), C41(H41), C42(H42), C43(H43), C53(H53),
  C54(H54), C55(H55), C64(H64), C65(H65), C66(H66), C67(H67), C68(H68),
 C10S(H10S), C11S(H11S), C12S(H12S), C13S(H13S), C14S(H14S), C3S(H3S), C4S(H4S),
  C5S(H5S), C6S(H6S), C7S(H7S)
3.c Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C19(H19A,H19B,H19C), C20(H20A,H20B,
 H20C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C31(H31A,H31B,H31C), C32(H32A,
 H32B,H32C), C46(H46A,H46B,H46C), C47(H47A,H47B,H47C), C49(H49A,H49B,H49C),
 C50(H50A,H50B,H50C), C58(H58A,H58B,H58C), C59(H59A,H59B,H59C), C61(H61A,H61B,
 H61C), C70(H70A,H70B,H70C), C9S(H9SA,H9SB,H9SC), C2S(H2SA,H2SB,H2SC)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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
Ag1 Ag 0.01553(2) 0.77912(2) 0.38621(2) 0.02672(7) Uani 1 1 d . . . . .
Pd1 Pd 0.05032(2) 0.69709(2) 0.26303(2) 0.01526(6) Uani 1 1 d . . . . .
N1 N -0.16730(15) 0.71412(13) 0.15914(12) 0.0136(5) Uani 1 1 d . . . . .
N2 N 0.24967(15) 0.71639(13) 0.40264(12) 0.0134(5) Uani 1 1 d . . . . .
C1 C -0.0871(2) 0.70528(16) 0.19886(15) 0.0175(6) Uani 1 1 d . . . . .
C2 C 0.17182(19) 0.71369(16) 0.35513(16) 0.0162(6) Uani 1 1 d . . . . .
C3 C 0.33540(17) 0.72384(15) 0.47034(14) 0.0118(5) Uani 1 1 d . . . . .
C4 C 0.32461(17) 0.72986(15) 0.54625(15) 0.0126(5) Uani 1 1 d . . . . .
C5 C 0.41013(18) 0.73785(16) 0.61317(15) 0.0167(6) Uani 1 1 d . . . . .
H5 H 0.4059 0.7393 0.6658 0.020 Uiso 1 1 calc R . . . .
C6 C 0.50110(18) 0.74367(16) 0.60459(15) 0.0172(6) Uani 1 1 d . . . . .
H6 H 0.5587 0.7505 0.6514 0.021 Uiso 1 1 calc R . . . .
C7 C 0.50934(18) 0.73969(16) 0.52814(15) 0.0166(6) Uani 1 1 d . . . . .
H7 H 0.5725 0.7453 0.5232 0.020 Uiso 1 1 calc R . . . .
C8 C 0.42594(17) 0.72761(15) 0.45899(15) 0.0125(5) Uani 1 1 d . . . . .
C9 C 0.43146(17) 0.71846(16) 0.37548(15) 0.0139(5) Uani 1 1 d . . . . .
C10 C 0.41354(18) 0.78717(17) 0.33026(15) 0.0169(6) Uani 1 1 d . . . . .
C11 C 0.42399(19) 0.77681(18) 0.25434(16) 0.0216(6) Uani 1 1 d . . . . .
H11 H 0.4130 0.8229 0.2230 0.026 Uiso 1 1 calc R . . . .
C12 C 0.4501(2) 0.70078(18) 0.22378(16) 0.0242(7) Uani 1 1 d . . . . .
H12 H 0.4585 0.6954 0.1724 0.029 Uiso 1 1 calc R . . . .
C13 C 0.46408(19) 0.63238(18) 0.26793(16) 0.0214(6) Uani 1 1 d . . . . .
H13 H 0.4799 0.5796 0.2456 0.026 Uiso 1 1 calc R . . . .
C14 C 0.45545(18) 0.63937(17) 0.34417(15) 0.0174(6) Uani 1 1 d . . . . .
C15 C 0.46627(19) 0.56226(16) 0.39020(16) 0.0201(6) Uani 1 1 d . . . . .
H15 H 0.4839 0.5855 0.4490 0.024 Uiso 1 1 calc R . . . .
C16 C 0.3684(2) 0.50528(19) 0.36457(19) 0.0351(8) Uani 1 1 d . . . . .
H16A H 0.3490 0.4810 0.3071 0.053 Uiso 1 1 calc GR . . . .
H16B H 0.3181 0.5401 0.3728 0.053 Uiso 1 1 calc GR . . . .
H16C H 0.3753 0.4582 0.3973 0.053 Uiso 1 1 calc GR . . . .
C17 C 0.5472(2) 0.5093(2) 0.3823(2) 0.0428(9) Uani 1 1 d . . . . .
H17A H 0.5526 0.4629 0.4158 0.064 Uiso 1 1 calc GR . . . .
H17B H 0.6097 0.5468 0.4007 0.064 Uiso 1 1 calc GR . . . .
H17C H 0.5314 0.4840 0.3255 0.064 Uiso 1 1 calc GR . . . .
C18 C 0.38525(19) 0.87265(17) 0.36179(16) 0.0204(6) Uani 1 1 d . . . . .
H18 H 0.3710 0.8644 0.4122 0.024 Uiso 1 1 calc R . . . .
C19 C 0.2921(2) 0.89803(19) 0.30156(18) 0.0288(7) Uani 1 1 d . . . . .
H19A H 0.2748 0.9516 0.3252 0.043 Uiso 1 1 calc GR . . . .
H19B H 0.2381 0.8517 0.2895 0.043 Uiso 1 1 calc GR . . . .
H19C H 0.3037 0.9071 0.2514 0.043 Uiso 1 1 calc GR . . . .
C20 C 0.4704(2) 0.94457(18) 0.38515(18) 0.0280(7) Uani 1 1 d . . . . .
H20A H 0.4886 0.9523 0.3375 0.042 Uiso 1 1 calc GR . . . .
H20B H 0.5269 0.9289 0.4277 0.042 Uiso 1 1 calc GR . . . .
H20C H 0.4505 0.9986 0.4052 0.042 Uiso 1 1 calc GR . . . .
C21 C 0.22429(17) 0.73595(16) 0.54994(14) 0.0133(5) Uani 1 1 d . . . . .
C22 C 0.19789(18) 0.81879(16) 0.56657(15) 0.0151(6) Uani 1 1 d . . . . .
C23 C 0.10134(18) 0.82598(17) 0.56288(15) 0.0193(6) Uani 1 1 d . . . . .
H23 H 0.0823 0.8815 0.5742 0.023 Uiso 1 1 calc R . . . .
C24 C 0.03273(19) 0.75337(17) 0.54289(15) 0.0190(6) Uani 1 1 d . . . . .
H24 H -0.0326 0.7591 0.5411 0.023 Uiso 1 1 calc R . . . .
C25 C 0.05997(18) 0.67254(17) 0.52552(15) 0.0178(6) Uani 1 1 d . . . . .
H25 H 0.0126 0.6231 0.5114 0.021 Uiso 1 1 calc R . . . .
C26 C 0.15503(18) 0.66216(16) 0.52835(14) 0.0144(5) Uani 1 1 d . . . . .
C27 C 0.18328(19) 0.57219(16) 0.51041(17) 0.0211(6) Uani 1 1 d . . . . .
H27 H 0.2488 0.5794 0.5034 0.025 Uiso 1 1 calc R . . . .
C28 C 0.1105(2) 0.52026(18) 0.43236(18) 0.0310(7) Uani 1 1 d . . . . .
H28A H 0.1355 0.4657 0.4202 0.047 Uiso 1 1 calc GR . . . .
H28B H 0.1024 0.5538 0.3875 0.047 Uiso 1 1 calc GR . . . .
H28C H 0.0469 0.5079 0.4392 0.047 Uiso 1 1 calc GR . . . .
C29 C 0.1944(2) 0.52408(19) 0.58247(19) 0.0330(7) Uani 1 1 d . . . . .
H29A H 0.1329 0.5210 0.5941 0.050 Uiso 1 1 calc GR . . . .
H29B H 0.2478 0.5549 0.6300 0.050 Uiso 1 1 calc GR . . . .
H29C H 0.2098 0.4654 0.5697 0.050 Uiso 1 1 calc GR . . . .
C30 C 0.26986(19) 0.89982(16) 0.58517(16) 0.0196(6) Uani 1 1 d . . . . .
H30 H 0.3356 0.8811 0.5894 0.024 Uiso 1 1 calc R . . . .
C31 C 0.2802(2) 0.95192(17) 0.66671(16) 0.0236(6) Uani 1 1 d . . . . .
H31A H 0.2178 0.9742 0.6635 0.035 Uiso 1 1 calc GR . . . .
H31B H 0.3320 1.0004 0.6800 0.035 Uiso 1 1 calc GR . . . .
H31C H 0.2973 0.9146 0.7090 0.035 Uiso 1 1 calc GR . . . .
C32 C 0.2409(2) 0.95397(17) 0.51641(16) 0.0228(6) Uani 1 1 d . . . . .
H32A H 0.2298 0.9172 0.4647 0.034 Uiso 1 1 calc GR . . . .
H32B H 0.2938 1.0005 0.5254 0.034 Uiso 1 1 calc GR . . . .
H32C H 0.1806 0.9791 0.5149 0.034 Uiso 1 1 calc GR . . . .
C33 C -0.25856(17) 0.74589(15) 0.13154(14) 0.0127(5) Uani 1 1 d . . . . .
C34 C -0.33394(18) 0.69978(16) 0.06443(14) 0.0134(5) Uani 1 1 d . . . . .
C35 C -0.42346(18) 0.73386(16) 0.04206(15) 0.0165(6) Uani 1 1 d . . . . .
H35 H -0.4771 0.7042 -0.0026 0.020 Uiso 1 1 calc R . . . .
C36 C -0.43578(18) 0.81032(17) 0.08376(15) 0.0184(6) Uani 1 1 d . . . . .
H36 H -0.4972 0.8329 0.0667 0.022 Uiso 1 1 calc R . . . .
C37 C -0.35954(18) 0.85400(16) 0.14981(15) 0.0158(6) Uani 1 1 d . . . . .
H37 H -0.3689 0.9064 0.1778 0.019 Uiso 1 1 calc R . . . .
C38 C -0.26970(17) 0.82196(15) 0.17550(14) 0.0129(5) Uani 1 1 d . . . . .
C39 C -0.18781(17) 0.86293(15) 0.25079(14) 0.0127(5) Uani 1 1 d . . . . .
C40 C -0.11396(18) 0.92209(16) 0.24581(15) 0.0148(5) Uani 1 1 d . . . . .
C41 C -0.03827(18) 0.95808(16) 0.31740(15) 0.0171(6) Uani 1 1 d . . . . .
H41 H 0.0130 0.9978 0.3153 0.020 Uiso 1 1 calc R . . . .
C42 C -0.03735(18) 0.93640(16) 0.39144(15) 0.0160(6) Uani 1 1 d . . . . .
H42 H 0.0138 0.9624 0.4397 0.019 Uiso 1 1 calc R . . . .
C43 C -0.11079(17) 0.87678(15) 0.39586(15) 0.0144(5) Uani 1 1 d . . . . .
H43 H -0.1092 0.8622 0.4470 0.017 Uiso 1 1 calc R . . . .
C44 C -0.18691(17) 0.83839(15) 0.32496(15) 0.0139(5) Uani 1 1 d . . . . .
C45 C -0.26523(18) 0.77237(16) 0.33039(15) 0.0153(6) Uani 1 1 d . . . . .
H45 H -0.3139 0.7547 0.2744 0.018 Uiso 1 1 calc R . . . .
C46 C -0.2223(2) 0.69128(18) 0.35991(19) 0.0295(7) Uani 1 1 d . . . . .
H46A H -0.1776 0.7058 0.4162 0.044 Uiso 1 1 calc GR . . . .
H46B H -0.1861 0.6683 0.3256 0.044 Uiso 1 1 calc GR . . . .
H46C H -0.2756 0.6476 0.3569 0.044 Uiso 1 1 calc GR . . . .
C47 C -0.3206(2) 0.80970(18) 0.38371(17) 0.0235(6) Uani 1 1 d . . . . .
H47A H -0.2744 0.8291 0.4389 0.035 Uiso 1 1 calc GR . . . .
H47B H -0.3706 0.7651 0.3850 0.035 Uiso 1 1 calc GR . . . .
H47C H -0.3524 0.8589 0.3615 0.035 Uiso 1 1 calc GR . . . .
C48 C -0.1126(2) 0.94765(17) 0.16608(16) 0.0215(6) Uani 1 1 d . . . . .
H48 H -0.1708 0.9147 0.1218 0.026 Uiso 1 1 calc R . . . .
C49 C -0.0201(2) 0.9233(2) 0.14959(18) 0.0314(7) Uani 1 1 d . . . . .
H49A H 0.0381 0.9562 0.1914 0.047 Uiso 1 1 calc GR . . . .
H49B H -0.0229 0.9369 0.0962 0.047 Uiso 1 1 calc GR . . . .
H49C H -0.0161 0.8613 0.1507 0.047 Uiso 1 1 calc GR . . . .
C50 C -0.1212(2) 1.04404(19) 0.16420(18) 0.0336(7) Uani 1 1 d . . . . .
H50A H -0.1820 1.0579 0.1729 0.050 Uiso 1 1 calc GR . . . .
H50B H -0.1223 1.0583 0.1114 0.050 Uiso 1 1 calc GR . . . .
H50C H -0.0648 1.0778 0.2072 0.050 Uiso 1 1 calc GR . . . .
C51 C -0.31925(17) 0.61832(16) 0.01870(15) 0.0148(6) Uani 1 1 d . . . . .
C52 C -0.31273(18) 0.62038(17) -0.05878(15) 0.0184(6) Uani 1 1 d . . . . .
C53 C -0.29982(19) 0.54321(17) -0.10046(16) 0.0222(6) Uani 1 1 d . . . . .
H53 H -0.2953 0.5429 -0.1529 0.027 Uiso 1 1 calc R . . . .
C54 C -0.29354(19) 0.46762(17) -0.06717(16) 0.0219(6) Uani 1 1 d . . . . .
H54 H -0.2847 0.4160 -0.0966 0.026 Uiso 1 1 calc R . . . .
C55 C -0.30010(18) 0.46683(17) 0.00881(16) 0.0192(6) Uani 1 1 d . . . . .
H55 H -0.2960 0.4143 0.0312 0.023 Uiso 1 1 calc R . . . .
C56 C -0.31257(17) 0.54153(16) 0.05319(15) 0.0157(6) Uani 1 1 d . . . . .
C57 C -0.32075(19) 0.53651(16) 0.13631(15) 0.0183(6) Uani 1 1 d . . . . .
H57 H -0.3213 0.5967 0.1622 0.022 Uiso 1 1 calc R . . . .
C58 C -0.4168(2) 0.48365(19) 0.12820(18) 0.0314(7) Uani 1 1 d . . . . .
H58A H -0.4724 0.5101 0.0947 0.047 Uiso 1 1 calc GR . . . .
H58B H -0.4216 0.4825 0.1821 0.047 Uiso 1 1 calc GR . . . .
H58C H -0.4182 0.4244 0.1026 0.047 Uiso 1 1 calc GR . . . .
C59 C -0.2329(2) 0.49875(18) 0.19145(17) 0.0278(7) Uani 1 1 d . . . . .
H59A H -0.2369 0.5019 0.2460 0.042 Uiso 1 1 calc GR . . . .
H59B H -0.1718 0.5320 0.1943 0.042 Uiso 1 1 calc GR . . . .
H59C H -0.2338 0.4382 0.1694 0.042 Uiso 1 1 calc GR . . . .
C60 C -0.3177(2) 0.70207(17) -0.09727(16) 0.0219(6) Uani 1 1 d . . . . .
H60 H -0.3218 0.7507 -0.0569 0.026 Uiso 1 1 calc R . . . .
C61 C -0.2263(3) 0.7246(2) -0.1183(2) 0.0527(10) Uani 1 1 d . . . . .
H61A H -0.1686 0.7351 -0.0686 0.079 Uiso 1 1 calc GR . . . .
H61B H -0.2333 0.7768 -0.1445 0.079 Uiso 1 1 calc GR . . . .
H61C H -0.2183 0.6764 -0.1553 0.079 Uiso 1 1 calc GR . . . .
C62 C -0.4091(3) 0.6952(2) -0.1723(2) 0.0450(9) Uani 1 1 d D . . . .
H62A H -0.404(3) 0.6552(16) -0.2075(17) 0.068 Uiso 1 1 d DR . . . .
H62B H -0.415(3) 0.7426(13) -0.193(2) 0.068 Uiso 1 1 d DR . . . .
H62C H -0.472(3) 0.677(2) -0.160(2) 0.069(13) Uiso 1 1 d . . . . .
C64 C 0.1243(2) 0.6081(2) 0.17669(18) 0.0343(8) Uani 1 1 d . . . . .
H64 H 0.1818 0.6084 0.2224 0.041 Uiso 1 1 calc R . . . .
C65 C 0.1132(2) 0.6786(2) 0.1354(2) 0.0385(8) Uani 1 1 d . . . . .
H65 H 0.1617 0.7274 0.1537 0.046 Uiso 1 1 calc R . . . .
C66 C 0.0301(3) 0.6775(2) 0.0666(2) 0.0438(9) Uani 1 1 d . . . . .
H66 H 0.0220 0.7253 0.0374 0.053 Uiso 1 1 calc R . . . .
C67 C -0.0396(2) 0.6068(2) 0.04161(19) 0.0406(9) Uani 1 1 d . . . . .
H67 H -0.0958 0.6052 -0.0056 0.049 Uiso 1 1 calc R . . . .
C68 C -0.0284(2) 0.5386(2) 0.08442(19) 0.0374(8) Uani 1 1 d . . . . .
H68 H -0.0782 0.4907 0.0668 0.045 Uiso 1 1 calc R . . . .
C69 C 0.0533(2) 0.5371(2) 0.15279(19) 0.0350(8) Uani 1 1 d . . . . .
C70 C 0.0661(3) 0.4606(2) 0.1977(2) 0.0538(10) Uani 1 1 d . . . . .
H70A H 0.0147 0.4546 0.2219 0.081 Uiso 1 1 calc GR . . . .
H70B H 0.1308 0.4692 0.2406 0.081 Uiso 1 1 calc GR . . . .
H70C H 0.0612 0.4081 0.1599 0.081 Uiso 1 1 calc GR . . . .
C8S C -0.2453(2) 0.23459(19) 0.07256(19) 0.0329(7) Uani 1 1 d . . . . .
C9S C -0.2683(3) 0.2156(2) -0.0183(2) 0.0531(10) Uani 1 1 d . . . . .
H9SA H -0.3131 0.2555 -0.0452 0.080 Uiso 1 1 calc GR . . . .
H9SB H -0.2994 0.1559 -0.0382 0.080 Uiso 1 1 calc GR . . . .
H9SC H -0.2073 0.2231 -0.0303 0.080 Uiso 1 1 calc GR . . . .
C10S C -0.3177(2) 0.2251(2) 0.10551(18) 0.0331(7) Uani 1 1 d . . . . .
H10S H -0.3834 0.2067 0.0706 0.040 Uiso 1 1 calc R . . . .
C11S C -0.2976(2) 0.2416(2) 0.18844(19) 0.0381(8) Uani 1 1 d . . . . .
H11S H -0.3492 0.2351 0.2099 0.046 Uiso 1 1 calc R . . . .
C12S C -0.2031(3) 0.2675(2) 0.2394(2) 0.0403(8) Uani 1 1 d . . . . .
H12S H -0.1886 0.2785 0.2964 0.048 Uiso 1 1 calc R . . . .
C13S C -0.1302(3) 0.2772(2) 0.2076(2) 0.0462(9) Uani 1 1 d . . . . .
H13S H -0.0646 0.2950 0.2428 0.055 Uiso 1 1 calc R . . . .
C14S C -0.1505(2) 0.2613(2) 0.1249(2) 0.0410(8) Uani 1 1 d . . . . .
H14S H -0.0988 0.2688 0.1037 0.049 Uiso 1 1 calc R . . . .
C1S C 0.2905(2) 1.0441(2) 0.1162(2) 0.0369(8) Uani 1 1 d . . . . .
C2S C 0.1829(3) 1.0300(3) 0.1032(3) 0.0641(12) Uani 1 1 d . . . . .
H2SA H 0.1603 0.9679 0.0897 0.096 Uiso 1 1 calc GR . . . .
H2SB H 0.1465 1.0596 0.0584 0.096 Uiso 1 1 calc GR . . . .
H2SC H 0.1714 1.0533 0.1528 0.096 Uiso 1 1 calc GR . . . .
C3S C 0.3242(2) 1.0366(2) 0.0515(2) 0.0439(9) Uani 1 1 d . . . . .
H3S H 0.2782 1.0248 -0.0023 0.053 Uiso 1 1 calc R . . . .
C4S C 0.4230(3) 1.0459(2) 0.0634(2) 0.0464(9) Uani 1 1 d . . . . .
H4S H 0.4447 1.0407 0.0181 0.056 Uiso 1 1 calc R . . . .
C5S C 0.4907(3) 1.0628(2) 0.1408(2) 0.0437(9) Uani 1 1 d . . . . .
H5S H 0.5590 1.0678 0.1493 0.052 Uiso 1 1 calc R . . . .
C6S C 0.4583(2) 1.07230(19) 0.2054(2) 0.0397(8) Uani 1 1 d . . . . .
H6S H 0.5046 1.0851 0.2590 0.048 Uiso 1 1 calc R . . . .
C7S C 0.3598(3) 1.06355(19) 0.19346(19) 0.0360(8) Uani 1 1 d . . . . .
H7S H 0.3387 1.0710 0.2390 0.043 Uiso 1 1 calc R . . . .
S1 S 0.19013(5) 1.14271(4) 0.36673(4) 0.02251(16) Uani 1 1 d . . . . .
F1 F 0.25119(13) 1.28208(12) 0.31892(12) 0.0471(5) Uani 1 1 d . . . . .
F2 F 0.10987(13) 1.28552(13) 0.33189(13) 0.0533(5) Uani 1 1 d . . . . .
F3 F 0.23989(13) 1.30484(11) 0.43703(11) 0.0422(5) Uani 1 1 d . . . . .
O1 O 0.29122(14) 1.12911(12) 0.40117(13) 0.0344(5) Uani 1 1 d . . . . .
O2 O 0.14195(16) 1.10535(15) 0.28365(13) 0.0456(6) Uani 1 1 d . . . . .
O3 O 0.13228(13) 1.13273(12) 0.41813(11) 0.0261(4) Uani 1 1 d . . . . .
C63 C 0.1973(2) 1.2587(2) 0.36271(18) 0.0297(7) Uani 1 1 d . . . . .


_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
Ag1 Pd1 2.6112(4) . ?
Ag1 C42 2.632(2) . ?
Ag1 C43 2.506(2) . ?
Pd1 C1 1.962(3) . ?
Pd1 C2 1.939(3) . ?
Pd1 C64 2.496(3) . ?
N1 C1 1.171(3) . ?
N1 C33 1.401(3) . ?
N2 C2 1.158(3) . ?
N2 C3 1.398(3) . ?
C3 C4 1.395(3) . ?
C3 C8 1.393(3) . ?
C4 C5 1.387(3) . ?
C4 C21 1.490(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.378(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.390(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.388(3) . ?
C8 C9 1.496(3) . ?
C9 C10 1.402(4) . ?
C9 C14 1.411(3) . ?
C10 C11 1.392(4) . ?
C10 C18 1.526(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.380(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.384(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.387(4) . ?
C14 C15 1.521(4) . ?
C15 H15 1.0000 . ?
C15 C16 1.524(4) . ?
C15 C17 1.519(4) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18 1.0000 . ?
C18 C19 1.529(4) . ?
C18 C20 1.526(4) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.405(3) . ?
C21 C26 1.405(3) . ?
C22 C23 1.396(3) . ?
C22 C30 1.517(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.388(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.384(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.387(3) . ?
C26 C27 1.523(3) . ?
C27 H27 1.0000 . ?
C27 C28 1.527(4) . ?
C27 C29 1.523(4) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30 1.0000 . ?
C30 C31 1.527(4) . ?
C30 C32 1.524(4) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.398(3) . ?
C33 C38 1.395(3) . ?
C34 C35 1.392(3) . ?
C34 C51 1.497(3) . ?
C35 H35 0.9500 . ?
C35 C36 1.386(3) . ?
C36 H36 0.9500 . ?
C36 C37 1.381(3) . ?
C37 H37 0.9500 . ?
C37 C38 1.383(3) . ?
C38 C39 1.497(3) . ?
C39 C40 1.400(3) . ?
C39 C44 1.404(3) . ?
C40 C41 1.397(3) . ?
C40 C48 1.515(4) . ?
C41 H41 0.9500 . ?
C41 C42 1.386(4) . ?
C42 H42 0.9500 . ?
C42 C43 1.396(3) . ?
C43 H43 0.9500 . ?
C43 C44 1.402(3) . ?
C44 C45 1.518(3) . ?
C45 H45 1.0000 . ?
C45 C46 1.524(4) . ?
C45 C47 1.523(3) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48 1.0000 . ?
C48 C49 1.531(4) . ?
C48 C50 1.527(4) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 C52 1.407(4) . ?
C51 C56 1.405(4) . ?
C52 C53 1.398(4) . ?
C52 C60 1.512(4) . ?
C53 H53 0.9500 . ?
C53 C54 1.377(4) . ?
C54 H54 0.9500 . ?
C54 C55 1.379(4) . ?
C55 H55 0.9500 . ?
C55 C56 1.389(3) . ?
C56 C57 1.523(4) . ?
C57 H57 1.0000 . ?
C57 C58 1.527(4) . ?
C57 C59 1.530(4) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60 1.0000 . ?
C60 C61 1.522(4) . ?
C60 C62 1.520(4) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.857(10) . ?
C62 H62B 0.859(10) . ?
C62 H62C 1.03(4) . ?
C64 H64 0.9500 . ?
C64 C65 1.381(5) . ?
C64 C69 1.385(4) . ?
C65 H65 0.9500 . ?
C65 C66 1.398(5) . ?
C66 H66 0.9500 . ?
C66 C67 1.370(5) . ?
C67 H67 0.9500 . ?
C67 C68 1.368(5) . ?
C68 H68 0.9500 . ?
C68 C69 1.388(4) . ?
C69 C70 1.502(5) . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C8S C9S 1.516(4) . ?
C8S C10S 1.369(4) . ?
C8S C14S 1.382(4) . ?
C9S H9SA 0.9800 . ?
C9S H9SB 0.9800 . ?
C9S H9SC 0.9800 . ?
C10S H10S 0.9500 . ?
C10S C11S 1.385(4) . ?
C11S H11S 0.9500 . ?
C11S C12S 1.369(5) . ?
C12S H12S 0.9500 . ?
C12S C13S 1.361(5) . ?
C13S H13S 0.9500 . ?
C13S C14S 1.381(5) . ?
C14S H14S 0.9500 . ?
C1S C2S 1.499(4) . ?
C1S C3S 1.383(4) . ?
C1S C7S 1.385(4) . ?
C2S H2SA 0.9800 . ?
C2S H2SB 0.9800 . ?
C2S H2SC 0.9800 . ?
C3S H3S 0.9500 . ?
C3S C4S 1.374(5) . ?
C4S H4S 0.9500 . ?
C4S C5S 1.376(5) . ?
C5S H5S 0.9500 . ?
C5S C6S 1.368(5) . ?
C6S H6S 0.9500 . ?
C6S C7S 1.370(4) . ?
C7S H7S 0.9500 . ?
S1 O1 1.433(2) . ?
S1 O2 1.431(2) . ?
S1 O3 1.4416(19) . ?
S1 C63 1.824(3) . ?
F1 C63 1.331(3) . ?
F2 C63 1.325(3) . ?
F3 C63 1.344(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Pd1 Ag1 C42 124.04(6) . . ?
C43 Ag1 Pd1 132.60(6) . . ?
C43 Ag1 C42 31.41(8) . . ?
C1 Pd1 Ag1 86.88(7) . . ?
C1 Pd1 C64 108.63(10) . . ?
C2 Pd1 Ag1 72.49(7) . . ?
C2 Pd1 C1 159.31(10) . . ?
C2 Pd1 C64 92.05(10) . . ?
C64 Pd1 Ag1 163.68(7) . . ?
C1 N1 C33 162.0(2) . . ?
C2 N2 C3 169.5(2) . . ?
N1 C1 Pd1 176.3(2) . . ?
N2 C2 Pd1 170.0(2) . . ?
C4 C3 N2 117.2(2) . . ?
C8 C3 N2 119.0(2) . . ?
C8 C3 C4 123.8(2) . . ?
C3 C4 C21 117.9(2) . . ?
C5 C4 C3 116.8(2) . . ?
C5 C4 C21 125.0(2) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 C4 121.1(2) . . ?
C6 C5 H5 119.4 . . ?
C5 C6 H6 119.7 . . ?
C5 C6 C7 120.6(2) . . ?
C7 C6 H6 119.7 . . ?
C6 C7 H7 119.7 . . ?
C8 C7 C6 120.5(2) . . ?
C8 C7 H7 119.7 . . ?
C3 C8 C9 120.7(2) . . ?
C7 C8 C3 117.1(2) . . ?
C7 C8 C9 122.2(2) . . ?
C10 C9 C8 120.4(2) . . ?
C10 C9 C14 121.4(2) . . ?
C14 C9 C8 118.2(2) . . ?
C9 C10 C18 122.6(2) . . ?
C11 C10 C9 118.1(2) . . ?
C11 C10 C18 119.3(2) . . ?
C10 C11 H11 119.4 . . ?
C12 C11 C10 121.1(3) . . ?
C12 C11 H11 119.4 . . ?
C11 C12 H12 120.0 . . ?
C11 C12 C13 120.0(2) . . ?
C13 C12 H12 120.0 . . ?
C12 C13 H13 119.4 . . ?
C12 C13 C14 121.3(2) . . ?
C14 C13 H13 119.4 . . ?
C9 C14 C15 121.4(2) . . ?
C13 C14 C9 117.9(2) . . ?
C13 C14 C15 120.6(2) . . ?
C14 C15 H15 107.2 . . ?
C14 C15 C16 110.3(2) . . ?
C16 C15 H15 107.2 . . ?
C17 C15 C14 113.8(2) . . ?
C17 C15 H15 107.2 . . ?
C17 C15 C16 110.8(2) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C10 C18 H18 107.3 . . ?
C10 C18 C19 112.1(2) . . ?
C19 C18 H18 107.3 . . ?
C20 C18 C10 111.0(2) . . ?
C20 C18 H18 107.3 . . ?
C20 C18 C19 111.4(2) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 C4 117.8(2) . . ?
C22 C21 C26 121.1(2) . . ?
C26 C21 C4 120.8(2) . . ?
C21 C22 C30 122.0(2) . . ?
C23 C22 C21 118.3(2) . . ?
C23 C22 C30 119.7(2) . . ?
C22 C23 H23 119.5 . . ?
C24 C23 C22 121.1(2) . . ?
C24 C23 H23 119.5 . . ?
C23 C24 H24 120.2 . . ?
C25 C24 C23 119.6(2) . . ?
C25 C24 H24 120.2 . . ?
C24 C25 H25 119.3 . . ?
C24 C25 C26 121.4(2) . . ?
C26 C25 H25 119.3 . . ?
C21 C26 C27 121.3(2) . . ?
C25 C26 C21 118.5(2) . . ?
C25 C26 C27 120.2(2) . . ?
C26 C27 H27 107.7 . . ?
C26 C27 C28 112.5(2) . . ?
C26 C27 C29 109.8(2) . . ?
C28 C27 H27 107.7 . . ?
C29 C27 H27 107.7 . . ?
C29 C27 C28 111.2(2) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C22 C30 H30 107.5 . . ?
C22 C30 C31 111.1(2) . . ?
C22 C30 C32 111.0(2) . . ?
C31 C30 H30 107.5 . . ?
C32 C30 H30 107.5 . . ?
C32 C30 C31 112.0(2) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 N1 119.7(2) . . ?
C38 C33 N1 116.9(2) . . ?
C38 C33 C34 123.4(2) . . ?
C33 C34 C51 121.9(2) . . ?
C35 C34 C33 116.5(2) . . ?
C35 C34 C51 121.6(2) . . ?
C34 C35 H35 119.4 . . ?
C36 C35 C34 121.2(2) . . ?
C36 C35 H35 119.4 . . ?
C35 C36 H36 119.7 . . ?
C37 C36 C35 120.6(2) . . ?
C37 C36 H36 119.7 . . ?
C36 C37 H37 119.8 . . ?
C36 C37 C38 120.4(2) . . ?
C38 C37 H37 119.8 . . ?
C33 C38 C39 119.8(2) . . ?
C37 C38 C33 117.9(2) . . ?
C37 C38 C39 122.3(2) . . ?
C40 C39 C38 120.2(2) . . ?
C40 C39 C44 122.0(2) . . ?
C44 C39 C38 117.9(2) . . ?
C39 C40 C48 122.6(2) . . ?
C41 C40 C39 118.3(2) . . ?
C41 C40 C48 119.0(2) . . ?
C40 C41 H41 119.7 . . ?
C42 C41 C40 120.6(2) . . ?
C42 C41 H41 119.7 . . ?
Ag1 C42 H42 98.1 . . ?
C41 C42 Ag1 102.39(16) . . ?
C41 C42 H42 119.6 . . ?
C41 C42 C43 120.7(2) . . ?
C43 C42 Ag1 69.30(14) . . ?
C43 C42 H42 119.6 . . ?
Ag1 C43 H43 93.0 . . ?
C42 C43 Ag1 79.29(14) . . ?
C42 C43 H43 120.0 . . ?
C42 C43 C44 120.1(2) . . ?
C44 C43 Ag1 97.69(15) . . ?
C44 C43 H43 120.0 . . ?
C39 C44 C45 122.2(2) . . ?
C43 C44 C39 118.3(2) . . ?
C43 C44 C45 119.6(2) . . ?
C44 C45 H45 107.5 . . ?
C44 C45 C46 111.6(2) . . ?
C44 C45 C47 112.3(2) . . ?
C46 C45 H45 107.5 . . ?
C47 C45 H45 107.5 . . ?
C47 C45 C46 110.2(2) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C40 C48 H48 107.9 . . ?
C40 C48 C49 111.0(2) . . ?
C40 C48 C50 111.3(2) . . ?
C49 C48 H48 107.9 . . ?
C50 C48 H48 107.9 . . ?
C50 C48 C49 110.7(2) . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C48 C50 H50A 109.5 . . ?
C48 C50 H50B 109.5 . . ?
C48 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C52 C51 C34 118.9(2) . . ?
C56 C51 C34 119.9(2) . . ?
C56 C51 C52 121.2(2) . . ?
C51 C52 C60 122.8(2) . . ?
C53 C52 C51 117.7(2) . . ?
C53 C52 C60 119.6(2) . . ?
C52 C53 H53 119.3 . . ?
C54 C53 C52 121.4(2) . . ?
C54 C53 H53 119.3 . . ?
C53 C54 H54 120.0 . . ?
C53 C54 C55 120.1(2) . . ?
C55 C54 H54 120.0 . . ?
C54 C55 H55 119.5 . . ?
C54 C55 C56 121.1(2) . . ?
C56 C55 H55 119.5 . . ?
C51 C56 C57 122.7(2) . . ?
C55 C56 C51 118.5(2) . . ?
C55 C56 C57 118.8(2) . . ?
C56 C57 H57 108.0 . . ?
C56 C57 C58 110.7(2) . . ?
C56 C57 C59 111.5(2) . . ?
C58 C57 H57 108.0 . . ?
C58 C57 C59 110.5(2) . . ?
C59 C57 H57 108.0 . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C52 C60 H60 107.7 . . ?
C52 C60 C61 112.1(2) . . ?
C52 C60 C62 111.3(2) . . ?
C61 C60 H60 107.7 . . ?
C62 C60 H60 107.7 . . ?
C62 C60 C61 110.1(3) . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C60 C62 H62A 107(3) . . ?
C60 C62 H62B 112(3) . . ?
C60 C62 H62C 112(2) . . ?
H62A C62 H62B 109(3) . . ?
H62A C62 H62C 107(3) . . ?
H62B C62 H62C 109(3) . . ?
Pd1 C64 H64 90.2 . . ?
C65 C64 Pd1 82.67(17) . . ?
C65 C64 H64 119.3 . . ?
C65 C64 C69 121.4(3) . . ?
C69 C64 Pd1 97.15(17) . . ?
C69 C64 H64 119.3 . . ?
C64 C65 H65 120.2 . . ?
C64 C65 C66 119.6(3) . . ?
C66 C65 H65 120.2 . . ?
C65 C66 H66 120.3 . . ?
C67 C66 C65 119.4(3) . . ?
C67 C66 H66 120.3 . . ?
C66 C67 H67 119.9 . . ?
C68 C67 C66 120.2(3) . . ?
C68 C67 H67 119.9 . . ?
C67 C68 H68 119.0 . . ?
C67 C68 C69 122.1(3) . . ?
C69 C68 H68 119.0 . . ?
C64 C69 C68 117.3(3) . . ?
C64 C69 C70 121.1(3) . . ?
C68 C69 C70 121.5(3) . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C10S C8S C9S 121.0(3) . . ?
C10S C8S C14S 117.9(3) . . ?
C14S C8S C9S 121.1(3) . . ?
C8S C9S H9SA 109.5 . . ?
C8S C9S H9SB 109.5 . . ?
C8S C9S H9SC 109.5 . . ?
H9SA C9S H9SB 109.5 . . ?
H9SA C9S H9SC 109.5 . . ?
H9SB C9S H9SC 109.5 . . ?
C8S C10S H10S 119.2 . . ?
C8S C10S C11S 121.6(3) . . ?
C11S C10S H10S 119.2 . . ?
C10S C11S H11S 120.1 . . ?
C12S C11S C10S 119.7(3) . . ?
C12S C11S H11S 120.1 . . ?
C11S C12S H12S 120.3 . . ?
C13S C12S C11S 119.4(3) . . ?
C13S C12S H12S 120.3 . . ?
C12S C13S H13S 119.6 . . ?
C12S C13S C14S 120.8(3) . . ?
C14S C13S H13S 119.6 . . ?
C8S C14S H14S 119.7 . . ?
C13S C14S C8S 120.6(3) . . ?
C13S C14S H14S 119.7 . . ?
C3S C1S C2S 121.1(3) . . ?
C3S C1S C7S 117.6(3) . . ?
C7S C1S C2S 121.3(3) . . ?
C1S C2S H2SA 109.5 . . ?
C1S C2S H2SB 109.5 . . ?
C1S C2S H2SC 109.5 . . ?
H2SA C2S H2SB 109.5 . . ?
H2SA C2S H2SC 109.5 . . ?
H2SB C2S H2SC 109.5 . . ?
C1S C3S H3S 119.4 . . ?
C4S C3S C1S 121.3(3) . . ?
C4S C3S H3S 119.4 . . ?
C3S C4S H4S 119.9 . . ?
C3S C4S C5S 120.1(3) . . ?
C5S C4S H4S 119.9 . . ?
C4S C5S H5S 120.4 . . ?
C6S C5S C4S 119.2(3) . . ?
C6S C5S H5S 120.4 . . ?
C5S C6S H6S 119.7 . . ?
C5S C6S C7S 120.6(3) . . ?
C7S C6S H6S 119.7 . . ?
C1S C7S H7S 119.4 . . ?
C6S C7S C1S 121.2(3) . . ?
C6S C7S H7S 119.4 . . ?
O1 S1 O3 115.37(12) . . ?
O1 S1 C63 102.79(12) . . ?
O2 S1 O1 115.53(13) . . ?
O2 S1 O3 114.63(12) . . ?
O2 S1 C63 103.28(14) . . ?
O3 S1 C63 102.58(12) . . ?
F1 C63 S1 112.0(2) . . ?
F1 C63 F3 106.2(2) . . ?
F2 C63 S1 112.7(2) . . ?
F2 C63 F1 107.6(2) . . ?
F2 C63 F3 106.4(2) . . ?
F3 C63 S1 111.5(2) . . ?

_shelx_SHELXL_version_number     2014/7
_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_JFig814
_database_code_depnum_ccdc_archive 'CCDC 1414421'
_audit_update_record             
;
2015-07-22 deposited with the CCDC.
2015-09-17 downloaded from the CCDC.
;
_audit_creation_date             2015-07-17
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2014/6
_chemical_name_common            '[(Et2O)TlPt(CNArDipp2)2]BArF'
_chemical_name_systematic        ?
_chemical_formula_moiety         'C66 H84 N2 O Pt Tl, C32 H12 B F24'
_chemical_formula_sum            'C98 H96 B F24 N2 O Pt Tl'
_chemical_formula_weight         2184.03
_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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tl Tl -2.8358 9.6688 '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                   12.7326(12)
_cell_length_b                   26.642(3)
_cell_length_c                   28.428(3)
_cell_angle_alpha                99.200(4)
_cell_angle_beta                 90.224(4)
_cell_angle_gamma                90.514(4)
_cell_volume                     9518.9(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9972
_cell_measurement_temperature    100
_cell_measurement_theta_max      21.791
_cell_measurement_theta_min      2.208
_shelx_estimated_absorpt_T_max   0.355
_shelx_estimated_absorpt_T_min   0.286
_exptl_absorpt_coefficient_mu    3.253
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5523
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2012/1 (Bruker,2012) was used for absorption correction. wR2(int) was 0.0749 before and 0.0418 after correction. The Ratio of minimum to maximum transmission is 0.7411. The λ/2 correction factor is 0.0015.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Yellow
_exptl_crystal_colour_primary    Yellow
_exptl_crystal_density_diffrn    1.524
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Block
_exptl_crystal_F_000             4344
_exptl_crystal_size_max          0.513
_exptl_crystal_size_mid          0.507
_exptl_crystal_size_min          0.402
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0327
_diffrn_reflns_av_unetI/netI     0.0347
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            115702
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.474
_diffrn_reflns_theta_min         1.784
_diffrn_ambient_temperature      100
_diffrn_detector                 'Bruker APEX-II CCD'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD Area Detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'Kappa Four-Circle Diffractometer'
_diffrn_measurement_device_type  'Bruker X8 APEX II'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_diffrn_source_type              fine-focus
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                28888
_reflns_number_total             35166
_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       'SAINT v8.27A (Bruker, 2012)'
_computing_data_collection       'APEX2 v2013.6-2 (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.27A (Bruker, 2012)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2008)'
_refine_diff_density_max         1.476
_refine_diff_density_min         -1.304
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2838
_refine_ls_number_reflns         35166
_refine_ls_number_restraints     706
_refine_ls_R_factor_all          0.0435
_refine_ls_R_factor_gt           0.0305
_refine_ls_restrained_S_all      1.055
_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)+(0.0268P)²+18.8661P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0671
_refine_ls_wR_factor_ref         0.0724
_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
 C191-C192
 1.5 with sigma of 0.01
 C196-C195
 1.5 with sigma of 0.01
 C192-C191 = C1B-C1A = C1F-C1E = C190-C189
 1.54 with sigma of 0.02
 O2-C190 = O2A-C1E = O2-C191 = O2A-C1A
 1.4 with sigma of 0.02
 C1H-C1G = C196-C195
 1.54 with sigma of 0.02
 O1-C1G = O1-C195
 1.4 with sigma of 0.02
 C49A-C47 = C49-C47 = C48-C47 = C48A-C47
 1.54 with sigma of 0.02
 C61-C59 = C61A-C59 = C60-C59 = C60A-C59
 1.54 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(Tl2) = Uanis(Tl2A)
Uanis(C191) = Uanis(C1A)
Uanis(C1B) = Uanis(C192)
Uanis(O2) = Uanis(O2A)
Uanis(C1C) = Uanis(C156)
Uanis(C1D) = Uanis(C172)
Uanis(Pt2A) = Uanis(Pt2)
Uanis(C190) = Uanis(C1E)
Uanis(C189) = Uanis(C1F)
Uanis(C195) = Uanis(C1G)
Uanis(C1H) = Uanis(C196)
Uanis(C60) = Uanis(C60A)
Uanis(C61A) = Uanis(C61)
Uanis(C48) = Uanis(C48A)
Uanis(C49A) = Uanis(C49)
4. Rigid body (RIGU) restrains
 F38A, F39, F39A, C147, F37, F37A, F38
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 F25, F27A, C131, F27, F26A, F26, F25A
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 F26, F27, F25, C131, F27A, F25A, F26A
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 F40, F41, C148, F42, F40A, F42A, F41A
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 F43, F45, C156, F44, F44A, F43A, F45A, C1C
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 F37, C147, F39, F39A, F37A, F38A, F38
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 F10, F11, F12, C179, F12A, F10A, F11A
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C167, F3, F1, F2, C172, F2A, C1D, F1A, F3A
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C171, F6, F5, F4, F5A, F4A, F6A
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 F14, C180, F15, F13, F14A, F13A, F15A
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 F16, F18, F17, C188, F16A, F18A, F17A
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 F46, F48, C155, F46A, F48A, F47A, F47
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 F21, F20, F19, C187, F19A, F20A, F21A
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 F6A, F6, C171, F4A, F4, F5A, F5
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C1B, C191, O2, O2A, C1A, C192, C1E, C190, C189, C1F
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C70, C81, C71, C72, C80, C82, C73, C76, C77, C78, C79, C78A, C77A, C79A, C76A,
  C71A, C72A, C80A, C81A, C82A, C73A, C74A, C75A, C74, C75
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C61A, C61, C59, C60, C60A
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C49A, C49, C47, C48, C48A
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
5. Others
 Sof(F27A)=Sof(F25A)=Sof(F26A)=1-FVAR(1)
 Sof(F26)=Sof(F27)=Sof(F25)=FVAR(1)
 Sof(F39A)=Sof(F37A)=Sof(F38A)=1-FVAR(2)
 Sof(F37)=Sof(F38)=Sof(F39)=FVAR(2)
 Sof(Tl2A)=Sof(Pt2A)=Sof(O2A)=Sof(C1A)=Sof(H1AA)=Sof(H1AB)=Sof(C1B)=Sof(H1BA)=
 Sof(H1BB)=Sof(H1BC)=Sof(C1E)=Sof(H1EA)=Sof(H1EB)=Sof(C1F)=Sof(H1FA)=Sof(H1FB)=
 Sof(H1FC)=1-FVAR(3)
 Sof(Pt2)=Sof(Tl2)=Sof(C189)=Sof(H18A)=Sof(H18B)=Sof(H18C)=Sof(O2)=Sof(C190)=
 Sof(H19A)=Sof(H19B)=Sof(C191)=Sof(H19C)=Sof(H19D)=Sof(C192)=Sof(H19E)=
 Sof(H19F)=Sof(H19G)=FVAR(3)
 Sof(F5A)=Sof(F4A)=Sof(F6A)=1-FVAR(4)
 Sof(F6)=Sof(F5)=Sof(F4)=FVAR(4)
 Sof(F44A)=Sof(F43A)=Sof(F45A)=Sof(C1C)=1-FVAR(5)
 Sof(F43)=Sof(F45)=Sof(C156)=Sof(F44)=FVAR(5)
 Sof(F12A)=Sof(F10A)=Sof(F11A)=1-FVAR(6)
 Sof(F10)=Sof(F11)=Sof(F12)=FVAR(6)
 Sof(F14A)=Sof(F13A)=Sof(F15A)=1-FVAR(7)
 Sof(F14)=Sof(F15)=Sof(F13)=FVAR(7)
 Sof(F16A)=Sof(F18A)=Sof(F17A)=1-FVAR(8)
 Sof(F16)=Sof(F18)=Sof(F17)=FVAR(8)
 Sof(F19A)=Sof(F20A)=Sof(F21A)=1-FVAR(9)
 Sof(F21)=Sof(F20)=Sof(F19)=FVAR(9)
 Sof(F40A)=Sof(F42A)=Sof(F41A)=1-FVAR(10)
 Sof(F40)=Sof(F41)=Sof(F42)=FVAR(10)
 Sof(F46A)=Sof(F48A)=Sof(F47A)=1-FVAR(11)
 Sof(F46)=Sof(F48)=Sof(F47)=FVAR(11)
 Sof(F2A)=Sof(C1D)=Sof(F3A)=Sof(F1A)=1-FVAR(12)
 Sof(F3)=Sof(F1)=Sof(F2)=Sof(C172)=FVAR(12)
 Sof(C78A)=Sof(H78D)=Sof(H78E)=Sof(H78F)=Sof(C77A)=Sof(H77A)=Sof(C79A)=
 Sof(H79D)=Sof(H79E)=Sof(H79F)=Sof(C76A)=Sof(C71A)=Sof(C72A)=Sof(C73A)=
 Sof(H73A)=Sof(C74A)=Sof(H74A)=Sof(C75A)=Sof(H75A)=Sof(C80A)=Sof(H80A)=
 Sof(C81A)=Sof(H81D)=Sof(H81E)=Sof(H81F)=Sof(C82A)=Sof(H82D)=Sof(H82E)=
 Sof(H82F)=1-FVAR(13)
 Sof(C81)=Sof(H81A)=Sof(H81B)=Sof(H81C)=Sof(C71)=Sof(C72)=Sof(C80)=Sof(H80)=
 Sof(C82)=Sof(H82A)=Sof(H82B)=Sof(H82C)=Sof(C73)=Sof(H73)=Sof(C74)=Sof(H74)=
 Sof(C75)=Sof(H75)=Sof(C76)=Sof(C77)=Sof(H77)=Sof(C78)=Sof(H78A)=Sof(H78B)=
 Sof(H78C)=Sof(C79)=Sof(H79A)=Sof(H79B)=Sof(H79C)=FVAR(13)
 Sof(H92A)=Sof(C94A)=Sof(H94D)=Sof(H94E)=Sof(H94F)=Sof(C93A)=Sof(H93D)=
 Sof(H93E)=Sof(H93F)=1-FVAR(14)
 Sof(H92)=Sof(C93)=Sof(H93A)=Sof(H93B)=Sof(H93C)=Sof(C94)=Sof(H94A)=Sof(H94B)=
 Sof(H94C)=FVAR(14)
 Sof(C1G)=Sof(H1GA)=Sof(H1GB)=Sof(C1H)=Sof(H1HA)=Sof(H1HB)=Sof(H1HC)=1-FVAR(15)
 Sof(C195)=Sof(H19P)=Sof(H19Q)=Sof(C196)=Sof(H19R)=Sof(H19S)=Sof(H19T)=FVAR(15)
 Sof(H59A)=Sof(C60A)=Sof(H60D)=Sof(H60E)=Sof(H60F)=Sof(C61A)=Sof(H61D)=
 Sof(H61E)=Sof(H61F)=1-FVAR(16)
 Sof(H59)=Sof(C60)=Sof(H60A)=Sof(H60B)=Sof(H60C)=Sof(C61)=Sof(H61A)=Sof(H61B)=
 Sof(H61C)=FVAR(16)
 Sof(H47A)=Sof(C49A)=Sof(H49D)=Sof(H49E)=Sof(H49F)=Sof(C48A)=Sof(H48D)=
 Sof(H48E)=Sof(H48F)=1-FVAR(17)
 Sof(H47)=Sof(C49)=Sof(H49A)=Sof(H49B)=Sof(H49C)=Sof(C48)=Sof(H48A)=Sof(H48B)=
 Sof(H48C)=FVAR(17)
6.a Ternary CH refined with riding coordinates:
 C59(H59), C59(H59A), C20(H20), C17(H17), C62(H62), C35(H35), C38(H38),
 C47(H47), C47(H47A), C50(H50), C80(H80), C77(H77), C92(H92), C92(H92A),
 C89(H89), C122(H122), C119(H119), C110(H110), C107(H107), C77A(H77A),
 C80A(H80A)
6.b Secondary CH2 refined with riding coordinates:
 C194(H19N,H19O), C195(H19P,H19Q), C190(H19A,H19B), C191(H19C,H19D), C1A(H1AA,
 H1AB), C1E(H1EA,H1EB), C1G(H1GA,H1GB)
6.c Me refined with riding coordinates:
 C1B(H1BA,H1BB,H1BC)
6.d Aromatic/amide H refined with riding coordinates:
 C26(H26), C134(H134), C130(H130), C144(H144), C142(H142), C146(H146),
 C138(H138), C136(H136), C154(H154), C152(H152), C150(H150), C126(H126),
 C128(H128), C13(H13), C14(H14), C15(H15), C9(H9), C8(H8), C7(H7), C55(H55),
 C56(H56), C57(H57), C31(H31), C32(H32), C33(H33), C27(H27), C25(H25), C45(H45),
  C44(H44), C43(H43), C67(H67), C68(H68), C69(H69), C73(H73), C74(H74),
 C75(H75), C85(H85), C86(H86), C87(H87), C115(H115), C116(H116), C117(H117),
 C97(H97), C98(H98), C99(H99), C105(H105), C104(H104), C103(H103), C178(H178),
 C186(H186), C168(H168), C170(H170), C166(H166), C162(H162), C160(H160),
 C158(H158), C174(H174), C176(H176), C182(H182), C184(H184), C73A(H73A),
 C74A(H74A), C75A(H75A)
6.e Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C21(H21A,H21B,H21C), C19(H19H,H19I,H19J), C64(H64A,H64B,
 H64C), C36(H36A,H36B,H36C), C40(H40A,H40B,H40C), C39(H39A,H39B,H39C), C52(H52A,
 H52B,H52C), C51(H51A,H51B,H51C), C81(H81A,H81B,H81C), C91(H91A,H91B,H91C),
 C90(H90A,H90B,H90C), C123(H12A,H12B,H12C), C124(H12D,H12E,H12F), C121(H12G,
 H12H,H12I), C111(H11A,H11B,H11C), C109(H10A,H10B,H10C), C193(H19K,H19L,H19M),
 C189(H18A,H18B,H18C), C60(H60A,H60B,H60C), C61(H61A,H61B,H61C), C63(H63A,H63B,
 H63C), C37(H37A,H37B,H37C), C49(H49A,H49B,H49C), C48(H48A,H48B,H48C), C82(H82A,
 H82B,H82C), C78(H78A,H78B,H78C), C79(H79A,H79B,H79C), C93(H93A,H93B,H93C),
 C94(H94A,H94B,H94C), C120(H12J,H12K,H12L), C112(H11D,H11E,H11F), C108(H10D,
 H10E,H10F), C196(H19R,H19S,H19T), C192(H19E,H19F,H19G), C18(H18D,H18E,H18F),
 C1F(H1FA,H1FB,H1FC), C78A(H78D,H78E,H78F), C79A(H79D,H79E,H79F), C81A(H81D,
 H81E,H81F), C82A(H82D,H82E,H82F), C94A(H94D,H94E,H94F), C93A(H93D,H93E,H93F),
 C1H(H1HA,H1HB,H1HC), C60A(H60D,H60E,H60F), C61A(H61D,H61E,H61F), C49A(H49D,
 H49E,H49F), C48A(H48D,H48E,H48F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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 0.84915(2) 0.46579(2) 0.77101(2) 0.02392(4) Uani 1 1 d . . . . .
Pt2 Pt 0.15993(5) 0.98045(2) 0.75869(2) 0.02416(8) Uani 0.860(3) 1 d . . P A 1
Tl1 Tl 0.90178(2) 0.38545(2) 0.70108(2) 0.02880(4) Uani 1 1 d . . . . .
Tl2 Tl 0.13267(6) 1.07219(2) 0.72599(2) 0.03419(11) Uani 0.860(3) 1 d . . P A 1
N1 N 0.2492(2) 1.03558(11) 0.85487(11) 0.0274(7) Uani 1 1 d . . . . .
F34 F 0.2826(2) 0.65910(10) 0.69388(9) 0.0541(7) Uani 1 1 d . . . . .
F37 F 0.8869(3) 0.8433(2) 0.8743(3) 0.0750(17) Uani 0.744(8) 1 d . U P B 1
F35 F 0.41998(19) 0.68483(9) 0.66249(8) 0.0449(6) Uani 1 1 d . . . . .
F36 F 0.4307(2) 0.62834(10) 0.70698(10) 0.0632(8) Uani 1 1 d . . . . .
F33 F 0.3131(3) 0.86064(11) 0.73800(9) 0.0649(9) Uani 1 1 d . . . . .
F32 F 0.4453(3) 0.88243(11) 0.78192(15) 0.0932(12) Uani 1 1 d . . . . .
F31 F 0.2981(3) 0.87506(13) 0.81300(11) 0.0950(13) Uani 1 1 d . . . . .
F46 F 0.7089(9) 0.5649(5) 0.8221(6) 0.066(3) Uani 0.50(3) 1 d . U P C 1
F48 F 0.5996(14) 0.5414(7) 0.7658(4) 0.068(3) Uani 0.50(3) 1 d . U P C 1
F47 F 0.6145(14) 0.4971(4) 0.8209(6) 0.075(3) Uani 0.50(3) 1 d . U P C 1
F43 F 0.1820(4) 0.5928(2) 0.91229(18) 0.0344(12) Uani 0.611(8) 1 d . U P D 1
F26 F 0.3672(5) 0.7537(2) 1.07768(18) 0.0737(16) Uani 0.687(8) 1 d . U P E 1
F27 F 0.3172(5) 0.8287(2) 1.07903(16) 0.0763(18) Uani 0.687(8) 1 d . U P E 1
F25 F 0.4723(4) 0.8108(3) 1.05930(18) 0.0792(19) Uani 0.687(8) 1 d . U P E 1
F28 F 0.04724(19) 0.73521(10) 0.92185(11) 0.0609(8) Uani 1 1 d . . . . .
F30 F 0.04492(19) 0.81116(12) 0.96064(11) 0.0716(10) Uani 1 1 d . . . . .
F29 F 0.0907(2) 0.79685(12) 0.88852(11) 0.0639(8) Uani 1 1 d . . . . .
F40 F 0.8605(7) 0.7348(4) 1.0079(4) 0.056(2) Uani 0.717(9) 1 d . U P F 1
F41 F 0.7467(3) 0.6750(2) 0.9973(2) 0.0640(18) Uani 0.717(9) 1 d . U P F 1
C22 C 0.8958(3) 0.53717(15) 0.91300(15) 0.0400(10) Uani 1 1 d . . . . .
H22A H 0.8612 0.5703 0.9173 0.060 Uiso 1 1 calc GR . . . .
H22B H 0.8775 0.5181 0.8816 0.060 Uiso 1 1 calc GR . . . .
H22C H 0.9721 0.5423 0.9152 0.060 Uiso 1 1 calc GR . . . .
C21 C 0.8838(4) 0.53760(17) 1.00145(15) 0.0458(11) Uani 1 1 d . . . . .
H21A H 0.9581 0.5476 1.0032 0.069 Uiso 1 1 calc GR . . . .
H21B H 0.8686 0.5165 1.0259 0.069 Uiso 1 1 calc GR . . . .
H21C H 0.8402 0.5681 1.0068 0.069 Uiso 1 1 calc GR . . . .
C19 C 0.4885(4) 0.36177(17) 0.95810(17) 0.0471(12) Uani 1 1 d . . . . .
H19H H 0.5295 0.3635 0.9876 0.071 Uiso 1 1 calc GR . . . .
H19I H 0.4628 0.3269 0.9481 0.071 Uiso 1 1 calc GR . . . .
H19J H 0.4287 0.3848 0.9637 0.071 Uiso 1 1 calc GR . . . .
C59 C 1.1172(3) 0.36017(17) 0.87262(15) 0.0439(10) Uani 1 1 d D U . . .
H59 H 1.0731 0.3687 0.9018 0.053 Uiso 0.800(12) 1 calc R . P G 1
H59A H 1.0774 0.3553 0.9018 0.053 Uiso 0.200(12) 1 calc R . P G 2
C64 C 0.7572(4) 0.22099(17) 0.80094(18) 0.0492(12) Uani 1 1 d . . . . .
H64A H 0.7786 0.2068 0.7685 0.074 Uiso 1 1 calc GR . . . .
H64B H 0.6834 0.2123 0.8055 0.074 Uiso 1 1 calc GR . . . .
H64C H 0.8010 0.2068 0.8239 0.074 Uiso 1 1 calc GR . . . .
C36 C 1.0738(4) 0.69274(18) 0.78804(17) 0.0536(13) Uani 1 1 d . . . . .
H36A H 1.0854 0.7059 0.7582 0.080 Uiso 1 1 calc GR . . . .
H36B H 1.1413 0.6837 0.8009 0.080 Uiso 1 1 calc GR . . . .
H36C H 1.0400 0.7189 0.8111 0.080 Uiso 1 1 calc GR . . . .
C40 C 0.6746(4) 0.58385(17) 0.63818(17) 0.0487(12) Uani 1 1 d . . . . .
H40A H 0.6089 0.5938 0.6547 0.073 Uiso 1 1 calc GR . . . .
H40B H 0.7106 0.5589 0.6542 0.073 Uiso 1 1 calc GR . . . .
H40C H 0.6593 0.5689 0.6051 0.073 Uiso 1 1 calc GR . . . .
C39 C 0.6918(3) 0.66914(17) 0.61352(16) 0.0408(10) Uani 1 1 d . . . . .
H39A H 0.6811 0.6546 0.5799 0.061 Uiso 1 1 calc GR . . . .
H39B H 0.7361 0.6997 0.6158 0.061 Uiso 1 1 calc GR . . . .
H39C H 0.6237 0.6781 0.6283 0.061 Uiso 1 1 calc GR . . . .
C52 C 0.9468(4) 0.4460(2) 0.51550(16) 0.0586(15) Uani 1 1 d . . . . .
H52A H 0.9329 0.4093 0.5122 0.088 Uiso 1 1 calc GR . . . .
H52B H 1.0177 0.4517 0.5040 0.088 Uiso 1 1 calc GR . . . .
H52C H 0.8953 0.4615 0.4967 0.088 Uiso 1 1 calc GR . . . .
C51 C 0.8280(3) 0.46330(18) 0.58573(16) 0.0458(11) Uani 1 1 d . . . . .
H51A H 0.7780 0.4780 0.5656 0.069 Uiso 1 1 calc GR . . . .
H51B H 0.8221 0.4805 0.6187 0.069 Uiso 1 1 calc GR . . . .
H51C H 0.8125 0.4270 0.5842 0.069 Uiso 1 1 calc GR . . . .
C81 C 0.5466(16) 0.9917(8) 0.8456(6) 0.055(4) Uani 0.49(2) 1 d . U P H 1
H81A H 0.5943 0.9628 0.8431 0.082 Uiso 0.49(2) 1 calc GR . P H 1
H81B H 0.5803 1.0194 0.8321 0.082 Uiso 0.49(2) 1 calc GR . P H 1
H81C H 0.4816 0.9813 0.8281 0.082 Uiso 0.49(2) 1 calc GR . P H 1
C91 C -0.0379(5) 1.1486(2) 0.9222(2) 0.085(2) Uani 1 1 d . . . . .
H91A H -0.0858 1.1673 0.9044 0.127 Uiso 1 1 calc GR . . . .
H91B H 0.0122 1.1723 0.9403 0.127 Uiso 1 1 calc GR . . . .
H91C H -0.0784 1.1312 0.9441 0.127 Uiso 1 1 calc GR . . . .
C90 C -0.0540(4) 1.0709(2) 0.8595(2) 0.0758(18) Uani 1 1 d . . . . .
H90A H -0.0913 1.0524 0.8816 0.114 Uiso 1 1 calc GR . . . .
H90B H -0.0146 1.0468 0.8366 0.114 Uiso 1 1 calc GR . . . .
H90C H -0.1048 1.0887 0.8423 0.114 Uiso 1 1 calc GR . . . .
C123 C 0.2391(4) 0.81638(19) 0.50605(17) 0.0518(12) Uani 1 1 d . . . . .
H12A H 0.2372 0.8332 0.4778 0.078 Uiso 1 1 calc GR . . . .
H12B H 0.2115 0.7816 0.4978 0.078 Uiso 1 1 calc GR . . . .
H12C H 0.3117 0.8154 0.5174 0.078 Uiso 1 1 calc GR . . . .
C124 C 0.2189(4) 0.89812(17) 0.56119(18) 0.0528(12) Uani 1 1 d . . . . .
H12D H 0.2779 0.8956 0.5829 0.079 Uiso 1 1 calc GR . . . .
H12E H 0.1654 0.9205 0.5777 0.079 Uiso 1 1 calc GR . . . .
H12F H 0.2439 0.9121 0.5334 0.079 Uiso 1 1 calc GR . . . .
C121 C 0.0072(5) 0.83706(17) 0.74490(17) 0.0572(14) Uani 1 1 d . . . . .
H12G H 0.0359 0.8064 0.7550 0.086 Uiso 1 1 calc GR . . . .
H12H H -0.0502 0.8501 0.7662 0.086 Uiso 1 1 calc GR . . . .
H12I H 0.0626 0.8630 0.7462 0.086 Uiso 1 1 calc GR . . . .
C111 C -0.0872(6) 1.0564(2) 0.5426(2) 0.092(2) Uani 1 1 d . . . . .
H11A H -0.1566 1.0400 0.5411 0.138 Uiso 1 1 calc GR . . . .
H11B H -0.0543 1.0496 0.5112 0.138 Uiso 1 1 calc GR . . . .
H11C H -0.0947 1.0932 0.5523 0.138 Uiso 1 1 calc GR . . . .
C109 C -0.3237(4) 0.9678(3) 0.7096(2) 0.085(2) Uani 1 1 d . . . . .
H10A H -0.3508 0.9977 0.7304 0.127 Uiso 1 1 calc GR . . . .
H10B H -0.3555 0.9369 0.7183 0.127 Uiso 1 1 calc GR . . . .
H10C H -0.3414 0.9699 0.6764 0.127 Uiso 1 1 calc GR . . . .
F21 F 0.6164(12) 0.6446(5) 0.2831(6) 0.044(3) Uani 0.288(13) 1 d . U P I 1
F8 F 0.91470(17) 0.65057(8) 0.54111(8) 0.0384(6) Uani 1 1 d . . . . .
F7 F 1.05948(17) 0.68997(10) 0.53199(9) 0.0462(6) Uani 1 1 d . . . . .
F9 F 0.9431(2) 0.72503(9) 0.58016(8) 0.0448(6) Uani 1 1 d . . . . .
F22 F 1.0598(2) 0.80811(11) 0.41126(9) 0.0615(8) Uani 1 1 d . . . . .
F24 F 0.92727(18) 0.80224(10) 0.36388(8) 0.0437(6) Uani 1 1 d . . . . .
F23 F 1.0281(2) 0.73892(11) 0.36472(9) 0.0538(7) Uani 1 1 d . . . . .
F10 F 0.6440(6) 0.8166(5) 0.6570(3) 0.083(2) Uani 0.560(15) 1 d . U P J 1
F11 F 0.4991(9) 0.7759(2) 0.6410(3) 0.062(2) Uani 0.560(15) 1 d . U P J 1
F14 F 0.4487(10) 0.9430(5) 0.5083(7) 0.080(3) Uani 0.319(12) 1 d . U P K 1
F20 F 0.5973(13) 0.7066(7) 0.2415(5) 0.045(3) Uani 0.288(13) 1 d . U P I 1
F19 F 0.7290(8) 0.7013(6) 0.2844(4) 0.049(3) Uani 0.288(13) 1 d . U P I 1
F16 F 0.2609(9) 0.7961(5) 0.3521(6) 0.059(3) Uani 0.386(16) 1 d . U P L 1
F18 F 0.3592(14) 0.8365(5) 0.3118(4) 0.044(2) Uani 0.386(16) 1 d . U P L 1
F17 F 0.3532(12) 0.8579(4) 0.3868(4) 0.055(3) Uani 0.386(16) 1 d . U P L 1
C193 C 0.7472(4) 0.31445(17) 0.60373(18) 0.0516(12) Uani 1 1 d . . . . .
H19K H 0.7200 0.2918 0.5757 0.077 Uiso 1 1 calc GR . . . .
H19L H 0.7680 0.2943 0.6282 0.077 Uiso 1 1 calc GR . . . .
H19M H 0.8084 0.3333 0.5946 0.077 Uiso 1 1 calc GR . . . .
C189 C 0.3119(6) 1.1415(2) 0.6540(3) 0.0513(17) Uani 0.860(3) 1 d D U P A 1
H18A H 0.2405 1.1331 0.6422 0.077 Uiso 0.860(3) 1 calc GR . P A 1
H18B H 0.3459 1.1637 0.6341 0.077 Uiso 0.860(3) 1 calc GR . P A 1
H18C H 0.3088 1.1591 0.6870 0.077 Uiso 0.860(3) 1 calc GR . P A 1
F45 F 0.2756(6) 0.5328(3) 0.9306(2) 0.0501(16) Uani 0.611(8) 1 d . U P D 1
C26 C 1.0959(3) 0.61962(13) 0.61971(12) 0.0215(7) Uani 1 1 d . . . . .
H26 H 1.1383 0.6391 0.6018 0.026 Uiso 1 1 calc R . . . .
C194 C 0.6634(3) 0.35130(16) 0.62324(16) 0.0422(11) Uani 1 1 d . . . . .
H19N H 0.6451 0.3733 0.5995 0.051 Uiso 1 1 calc R . . . .
H19O H 0.5993 0.3325 0.6302 0.051 Uiso 1 1 calc R . . . .
O2 O 0.3316(3) 1.06377(15) 0.68488(17) 0.0579(11) Uani 0.860(3) 1 d D U P A 1
N2 N 0.0454(2) 0.93362(10) 0.66718(11) 0.0255(7) Uani 1 1 d . . . . .
O1 O 0.7018(2) 0.38142(12) 0.66545(11) 0.0442(7) Uani 1 1 d D . . . .
C140 C 0.3812(3) 0.67162(17) 0.70190(15) 0.0409(10) Uani 1 1 d . . . . .
C135 C 0.3950(3) 0.71275(15) 0.74436(14) 0.0315(9) Uani 1 1 d . . . . .
C134 C 0.4249(3) 0.70002(15) 0.78728(13) 0.0296(9) Uani 1 1 d . . . . .
H134 H 0.4394 0.6654 0.7890 0.035 Uiso 1 1 calc R . . . .
C133 C 0.4347(3) 0.73608(14) 0.82869(13) 0.0265(8) Uani 1 1 d . . . . .
B5 B 0.4692(3) 0.72018(16) 0.87975(15) 0.0263(9) Uani 1 1 d . . . . .
C125 C 0.3875(3) 0.74637(13) 0.92110(13) 0.0249(8) Uani 1 1 d . . . . .
C130 C 0.4153(3) 0.76038(14) 0.96895(13) 0.0288(8) Uani 1 1 d . . . . .
H130 H 0.4860 0.7562 0.9783 0.035 Uiso 1 1 calc R . . . .
C129 C 0.3436(3) 0.78008(14) 1.00315(14) 0.0305(9) Uani 1 1 d . . . . .
C131 C 0.3768(4) 0.79392(19) 1.05415(15) 0.0444(9) Uani 1 1 d . U . . .
C147 C 0.7850(3) 0.84255(17) 0.87609(19) 0.0456(10) Uani 1 1 d . U . . .
F38 F 0.7520(4) 0.8484(2) 0.8325(2) 0.0804(17) Uani 0.744(8) 1 d . U P B 1
F39 F 0.7590(5) 0.88634(15) 0.9029(2) 0.0875(18) Uani 0.744(8) 1 d . U P B 1
C145 C 0.7373(3) 0.79800(14) 0.89391(14) 0.0288(8) Uani 1 1 d . . . . .
C144 C 0.7917(3) 0.77481(14) 0.92633(14) 0.0305(9) Uani 1 1 d . . . . .
H144 H 0.8593 0.7869 0.9373 0.037 Uiso 1 1 calc R . . . .
C143 C 0.7461(3) 0.73358(14) 0.94267(14) 0.0299(9) Uani 1 1 d . . . . .
C142 C 0.6466(3) 0.71653(14) 0.92685(13) 0.0288(8) Uani 1 1 d . . . . .
H142 H 0.6169 0.6881 0.9385 0.035 Uiso 1 1 calc R . . . .
C141 C 0.5890(3) 0.73951(13) 0.89466(13) 0.0254(8) Uani 1 1 d . . . . .
C146 C 0.6376(3) 0.78086(13) 0.87866(13) 0.0263(8) Uani 1 1 d . . . . .
H146 H 0.6012 0.7978 0.8566 0.032 Uiso 1 1 calc R . . . .
C138 C 0.4106(3) 0.78587(15) 0.82355(13) 0.0303(9) Uani 1 1 d . . . . .
H138 H 0.4143 0.8116 0.8509 0.036 Uiso 1 1 calc R . . . .
C137 C 0.3816(3) 0.79945(15) 0.78042(14) 0.0321(9) Uani 1 1 d . . . . .
C136 C 0.3724(3) 0.76223(17) 0.74002(14) 0.0348(10) Uani 1 1 d . . . . .
H136 H 0.3510 0.7708 0.7103 0.042 Uiso 1 1 calc R . . . .
C139 C 0.3585(4) 0.85307(19) 0.77810(15) 0.0485(12) Uani 1 1 d . . . . .
C149 C 0.4605(3) 0.65826(14) 0.87497(13) 0.0285(8) Uani 1 1 d . . . . .
C154 C 0.5375(3) 0.62716(14) 0.85081(14) 0.0334(9) Uani 1 1 d . . . . .
H154 H 0.6005 0.6424 0.8418 0.040 Uiso 1 1 calc R . . . .
C153 C 0.5252(4) 0.57503(15) 0.83953(14) 0.0403(10) Uani 1 1 d . . . . .
C155 C 0.6096(5) 0.54483(18) 0.81181(18) 0.0569(11) Uani 1 1 d . U . . .
C152 C 0.4364(4) 0.55160(16) 0.85295(14) 0.0460(12) Uani 1 1 d . . . . .
H152 H 0.4271 0.5158 0.8448 0.055 Uiso 1 1 calc R . . . .
C151 C 0.3609(4) 0.58090(16) 0.87852(14) 0.0406(11) Uani 1 1 d . . . . .
C150 C 0.3729(3) 0.63321(15) 0.88902(13) 0.0335(9) Uani 1 1 d . . . . .
H150 H 0.3195 0.6526 0.9064 0.040 Uiso 1 1 calc R . . . .
C156 C 0.2543(9) 0.5590(3) 0.8951(3) 0.0377(14) Uani 0.611(8) 1 d . U P D 1
F44 F 0.2075(5) 0.5266(2) 0.86102(17) 0.0635(19) Uani 0.611(8) 1 d . U P D 1
C126 C 0.2824(3) 0.75326(13) 0.91028(13) 0.0270(8) Uani 1 1 d . . . . .
H126 H 0.2593 0.7440 0.8782 0.032 Uiso 1 1 calc R . . . .
C127 C 0.2101(3) 0.77308(14) 0.94449(14) 0.0284(8) Uani 1 1 d . . . . .
C128 C 0.2394(3) 0.78687(14) 0.99150(14) 0.0300(9) Uani 1 1 d . . . . .
H128 H 0.1901 0.8005 1.0150 0.036 Uiso 1 1 calc R . . . .
C132 C 0.0988(3) 0.77918(16) 0.92963(16) 0.0375(10) Uani 1 1 d . . . . .
C148 C 0.8040(3) 0.70681(17) 0.97658(17) 0.0418(9) Uani 1 1 d . U . . .
F42 F 0.8772(4) 0.67329(15) 0.95207(18) 0.0477(12) Uani 0.717(9) 1 d . U P F 1
C1 C 0.8282(3) 0.42687(13) 0.82162(13) 0.0255(8) Uani 1 1 d . . . . .
N42 N 0.8229(2) 0.40658(10) 0.85433(10) 0.0218(6) Uani 1 1 d . . . . .
C5 C 0.8327(3) 0.38027(13) 0.89295(12) 0.0223(8) Uani 1 1 d . . . . .
C10 C 0.7813(3) 0.39914(13) 0.93524(12) 0.0238(8) Uani 1 1 d . . . . .
C11 C 0.7075(3) 0.44282(13) 0.93821(12) 0.0250(8) Uani 1 1 d . . . . .
C12 C 0.7438(3) 0.49331(14) 0.94710(12) 0.0280(8) Uani 1 1 d . . . . .
C20 C 0.8593(3) 0.50717(14) 0.95198(14) 0.0335(9) Uani 1 1 d . . . . .
H20 H 0.9000 0.4749 0.9485 0.040 Uiso 1 1 calc R . . . .
C13 C 0.6704(3) 0.53190(14) 0.95161(13) 0.0314(9) Uani 1 1 d . . . . .
H13 H 0.6937 0.5663 0.9577 0.038 Uiso 1 1 calc R . . . .
C14 C 0.5649(3) 0.52139(15) 0.94749(14) 0.0359(10) Uani 1 1 d . . . . .
H14 H 0.5158 0.5484 0.9513 0.043 Uiso 1 1 calc R . . . .
C15 C 0.5299(3) 0.47160(15) 0.93780(13) 0.0345(9) Uani 1 1 d . . . . .
H15 H 0.4566 0.4647 0.9347 0.041 Uiso 1 1 calc R . . . .
C16 C 0.5993(3) 0.43156(14) 0.93260(13) 0.0290(8) Uani 1 1 d . . . . .
C17 C 0.5577(3) 0.37743(15) 0.91927(15) 0.0380(10) Uani 1 1 d . . . . .
H17 H 0.6195 0.3543 0.9154 0.046 Uiso 1 1 calc R . . . .
C9 C 0.7975(3) 0.37318(15) 0.97332(13) 0.0349(9) Uani 1 1 d . . . . .
H9 H 0.7647 0.3848 1.0030 0.042 Uiso 1 1 calc R . . . .
C8 C 0.8602(4) 0.33091(15) 0.96878(15) 0.0393(10) Uani 1 1 d . . . . .
H8 H 0.8711 0.3143 0.9955 0.047 Uiso 1 1 calc R . . . .
C7 C 0.9077(3) 0.31228(14) 0.92603(15) 0.0351(10) Uani 1 1 d . . . . .
H7 H 0.9494 0.2826 0.9234 0.042 Uiso 1 1 calc R . . . .
C6 C 0.8947(3) 0.33678(13) 0.88679(13) 0.0244(8) Uani 1 1 d . . . . .
C53 C 0.9445(3) 0.31976(13) 0.83950(13) 0.0245(8) Uani 1 1 d . . . . .
C54 C 0.8838(3) 0.29383(14) 0.80170(13) 0.0284(8) Uani 1 1 d . . . . .
C55 C 0.9303(3) 0.28217(14) 0.75720(14) 0.0321(9) Uani 1 1 d . . . . .
H55 H 0.8906 0.2643 0.7314 0.038 Uiso 1 1 calc R . . . .
C56 C 1.0326(3) 0.29592(14) 0.74973(14) 0.0323(9) Uani 1 1 d . . . . .
H56 H 1.0625 0.2881 0.7189 0.039 Uiso 1 1 calc R . . . .
C57 C 1.0915(3) 0.32118(14) 0.78720(14) 0.0320(9) Uani 1 1 d . . . . .
H57 H 1.1622 0.3303 0.7819 0.038 Uiso 1 1 calc R . . . .
C58 C 1.0495(3) 0.33345(14) 0.83249(14) 0.0286(8) Uani 1 1 d . . . . .
C60 C 1.1674(7) 0.4083(3) 0.8613(3) 0.0590(18) Uani 0.800(12) 1 d D U P G 1
H60A H 1.2121 0.4002 0.8332 0.089 Uiso 0.800(12) 1 calc GR . P G 1
H60B H 1.2101 0.4242 0.8885 0.089 Uiso 0.800(12) 1 calc GR . P G 1
H60C H 1.1125 0.4319 0.8548 0.089 Uiso 0.800(12) 1 calc GR . P G 1
C61 C 1.2043(5) 0.3226(3) 0.8825(3) 0.0538(17) Uani 0.800(12) 1 d D U P G 1
H61A H 1.1717 0.2919 0.8913 0.081 Uiso 0.800(12) 1 calc GR . P G 1
H61B H 1.2493 0.3388 0.9087 0.081 Uiso 0.800(12) 1 calc GR . P G 1
H61C H 1.2467 0.3133 0.8538 0.081 Uiso 0.800(12) 1 calc GR . P G 1
C62 C 0.7706(3) 0.27858(16) 0.80861(15) 0.0376(10) Uani 1 1 d . . . . .
H62 H 0.7513 0.2918 0.8424 0.045 Uiso 1 1 calc R . . . .
C63 C 0.6964(3) 0.30236(18) 0.77635(18) 0.0514(13) Uani 1 1 d . . . . .
H63A H 0.7103 0.2882 0.7430 0.077 Uiso 1 1 calc GR . . . .
H63B H 0.7077 0.3393 0.7812 0.077 Uiso 1 1 calc GR . . . .
H63C H 0.6236 0.2949 0.7841 0.077 Uiso 1 1 calc GR . . . .
C2 C 0.8878(3) 0.50956(13) 0.72629(12) 0.0238(8) Uani 1 1 d . . . . .
N68 N 0.9200(2) 0.53596(10) 0.70124(10) 0.0205(6) Uani 1 1 d . . . . .
C23 C 0.9760(3) 0.56412(12) 0.67215(11) 0.0178(7) Uani 1 1 d . . . . .
C28 C 0.9570(3) 0.61622(12) 0.67640(11) 0.0186(7) Uani 1 1 d . . . . .
C29 C 0.8745(3) 0.64161(12) 0.70899(12) 0.0223(8) Uani 1 1 d . . . . .
C30 C 0.7759(3) 0.65133(13) 0.69027(13) 0.0267(8) Uani 1 1 d . . . . .
C31 C 0.7039(3) 0.67862(14) 0.72065(15) 0.0349(9) Uani 1 1 d . . . . .
H31 H 0.6370 0.6859 0.7085 0.042 Uiso 1 1 calc R . . . .
C32 C 0.7269(4) 0.69519(15) 0.76741(16) 0.0427(11) Uani 1 1 d . . . . .
H32 H 0.6769 0.7143 0.7873 0.051 Uiso 1 1 calc R . . . .
C33 C 0.8228(4) 0.68422(15) 0.78582(15) 0.0434(11) Uani 1 1 d . . . . .
H33 H 0.8375 0.6954 0.8186 0.052 Uiso 1 1 calc R . . . .
C34 C 0.8986(3) 0.65707(13) 0.75724(13) 0.0313(9) Uani 1 1 d . . . . .
C35 C 1.0029(4) 0.64556(15) 0.77859(14) 0.0397(10) Uani 1 1 d . . . . .
H35 H 1.0390 0.6201 0.7545 0.048 Uiso 1 1 calc R . . . .
C37 C 0.9892(5) 0.6215(2) 0.82373(17) 0.0632(15) Uani 1 1 d . . . . .
H37A H 1.0580 0.6119 0.8348 0.095 Uiso 1 1 calc GR . . . .
H37B H 0.9441 0.5912 0.8166 0.095 Uiso 1 1 calc GR . . . .
H37C H 0.9568 0.6461 0.8486 0.095 Uiso 1 1 calc GR . . . .
C38 C 0.7449(3) 0.63057(15) 0.63904(14) 0.0313(9) Uani 1 1 d . . . . .
H38 H 0.8105 0.6195 0.6213 0.038 Uiso 1 1 calc R . . . .
C27 C 1.0196(3) 0.64325(12) 0.64920(12) 0.0207(7) Uani 1 1 d . . . . .
H27 H 1.0096 0.6788 0.6510 0.025 Uiso 1 1 calc R . . . .
C25 C 1.1118(3) 0.56808(13) 0.61579(12) 0.0210(7) Uani 1 1 d . . . . .
H25 H 1.1644 0.5524 0.5949 0.025 Uiso 1 1 calc R . . . .
C24 C 1.0520(3) 0.53888(12) 0.64193(12) 0.0200(7) Uani 1 1 d . . . . .
C41 C 1.0681(3) 0.48270(13) 0.63782(14) 0.0258(8) Uani 1 1 d . . . . .
C46 C 1.1360(3) 0.46408(15) 0.66898(17) 0.0396(10) Uani 1 1 d . . . . .
C47 C 1.1916(4) 0.49893(19) 0.70874(18) 0.0559(12) Uani 1 1 d D U . . .
H47 H 1.1626 0.5329 0.7051 0.067 Uiso 0.302(19) 1 calc R . P M 1
H47A H 1.1565 0.5328 0.7146 0.067 Uiso 0.698(19) 1 calc R . P M 2
C49 C 1.164(2) 0.4955(11) 0.7637(6) 0.066(2) Uani 0.302(19) 1 d D U P M 1
H49A H 1.0875 0.4977 0.7681 0.099 Uiso 0.302(19) 1 calc GR . P M 1
H49B H 1.1984 0.5236 0.7847 0.099 Uiso 0.302(19) 1 calc GR . P M 1
H49C H 1.1885 0.4631 0.7715 0.099 Uiso 0.302(19) 1 calc GR . P M 1
C48 C 1.3094(13) 0.5100(12) 0.7123(10) 0.063(2) Uani 0.302(19) 1 d D U P M 1
H48A H 1.3471 0.4787 0.7148 0.095 Uiso 0.302(19) 1 calc GR . P M 1
H48B H 1.3241 0.5354 0.7405 0.095 Uiso 0.302(19) 1 calc GR . P M 1
H48C H 1.3327 0.5232 0.6837 0.095 Uiso 0.302(19) 1 calc GR . P M 1
C45 C 1.1541(4) 0.41110(18) 0.6609(2) 0.0558(14) Uani 1 1 d . . . . .
H45 H 1.2002 0.3968 0.6814 0.067 Uiso 1 1 calc R . . . .
C44 C 1.1056(4) 0.38007(16) 0.6237(2) 0.0570(15) Uani 1 1 d . . . . .
H44 H 1.1204 0.3447 0.6184 0.068 Uiso 1 1 calc R . . . .
C43 C 1.0372(4) 0.39865(15) 0.59449(19) 0.0461(12) Uani 1 1 d . . . . .
H43 H 1.0027 0.3762 0.5698 0.055 Uiso 1 1 calc R . . . .
C42 C 1.0173(3) 0.45030(14) 0.60041(15) 0.0330(10) Uani 1 1 d . . . . .
C50 C 0.9385(3) 0.47000(16) 0.56811(14) 0.0382(10) Uani 1 1 d . . . . .
H50 H 0.9518 0.5073 0.5701 0.046 Uiso 1 1 calc R . . . .
C3 C 0.2193(3) 1.01433(14) 0.81863(13) 0.0286(8) Uani 1 1 d . . . . .
C65 C 0.2750(3) 1.06742(14) 0.89742(13) 0.0282(8) Uani 1 1 d . . . . .
C66 C 0.2505(3) 1.11887(14) 0.90111(13) 0.0299(9) Uani 1 1 d . . . . .
C67 C 0.2755(4) 1.14970(16) 0.94374(15) 0.0412(11) Uani 1 1 d . . . . .
H67 H 0.2593 1.1849 0.9478 0.049 Uiso 1 1 calc R . . . .
C68 C 0.3234(4) 1.13024(16) 0.98035(15) 0.0466(12) Uani 1 1 d . . . . .
H68 H 0.3402 1.1521 1.0092 0.056 Uiso 1 1 calc R . . . .
C69 C 0.3470(4) 1.07962(16) 0.97549(14) 0.0443(11) Uani 1 1 d . . . . .
H69 H 0.3805 1.0669 1.0010 0.053 Uiso 1 1 calc R . . . .
C70 C 0.3226(4) 1.04643(14) 0.93358(13) 0.0353(9) Uani 1 1 d . U . . .
C71 C 0.3385(12) 0.9922(6) 0.9302(5) 0.031(3) Uani 0.49(2) 1 d . U P H 1
C72 C 0.4386(13) 0.9759(5) 0.9164(5) 0.033(3) Uani 0.49(2) 1 d . U P H 1
C80 C 0.5207(13) 1.0103(6) 0.8987(6) 0.038(3) Uani 0.49(2) 1 d . U P H 1
H80 H 0.4860 1.0440 0.8996 0.045 Uiso 0.49(2) 1 calc R . P H 1
C82 C 0.6150(15) 1.0202(9) 0.9335(7) 0.059(4) Uani 0.49(2) 1 d . U P H 1
H82A H 0.6497 0.9880 0.9357 0.089 Uiso 0.49(2) 1 calc GR . P H 1
H82B H 0.5900 1.0355 0.9651 0.089 Uiso 0.49(2) 1 calc GR . P H 1
H82C H 0.6649 1.0435 0.9217 0.089 Uiso 0.49(2) 1 calc GR . P H 1
C73 C 0.4629(13) 0.9245(5) 0.9179(4) 0.037(3) Uani 0.49(2) 1 d . U P H 1
H73 H 0.5308 0.9119 0.9093 0.045 Uiso 0.49(2) 1 calc R . P H 1
C74 C 0.3875(17) 0.8931(4) 0.9320(4) 0.041(3) Uani 0.49(2) 1 d . U P H 1
H74 H 0.4042 0.8587 0.9338 0.049 Uiso 0.49(2) 1 calc R . P H 1
C75 C 0.2888(15) 0.9104(4) 0.9434(4) 0.044(3) Uani 0.49(2) 1 d . U P H 1
H75 H 0.2377 0.8874 0.9520 0.053 Uiso 0.49(2) 1 calc R . P H 1
C76 C 0.2607(14) 0.9600(5) 0.9429(5) 0.041(3) Uani 0.49(2) 1 d . U P H 1
C77 C 0.1492(12) 0.9773(6) 0.9544(5) 0.056(3) Uani 0.49(2) 1 d . U P H 1
H77 H 0.1468 1.0148 0.9543 0.067 Uiso 0.49(2) 1 calc R . P H 1
C78 C 0.0749(14) 0.9522(7) 0.9169(6) 0.068(4) Uani 0.49(2) 1 d . U P H 1
H78A H 0.0940 0.9616 0.8860 0.102 Uiso 0.49(2) 1 calc GR . P H 1
H78B H 0.0032 0.9633 0.9250 0.102 Uiso 0.49(2) 1 calc GR . P H 1
H78C H 0.0789 0.9152 0.9149 0.102 Uiso 0.49(2) 1 calc GR . P H 1
C79 C 0.1143(15) 0.9678(9) 1.0016(6) 0.089(5) Uani 0.49(2) 1 d . U P H 1
H79A H 0.1203 0.9315 1.0034 0.133 Uiso 0.49(2) 1 calc GR . P H 1
H79B H 0.0409 0.9782 1.0065 0.133 Uiso 0.49(2) 1 calc GR . P H 1
H79C H 0.1584 0.9875 1.0264 0.133 Uiso 0.49(2) 1 calc GR . P H 1
C83 C 0.1997(3) 1.13982(14) 0.86111(14) 0.0314(9) Uani 1 1 d . . . . .
C84 C 0.2611(3) 1.16474(14) 0.83143(15) 0.0347(9) Uani 1 1 d . . . . .
C92 C 0.3800(4) 1.16691(17) 0.83590(16) 0.0429(11) Uani 1 1 d . . . . .
H92 H 0.4021 1.1491 0.8627 0.051 Uiso 0.55(4) 1 calc R . P N 1
H92A H 0.3963 1.1634 0.8697 0.051 Uiso 0.45(4) 1 calc R . P N 2
C93 C 0.4316(12) 1.1413(12) 0.7898(7) 0.074(6) Uani 0.55(4) 1 d . . P N 1
H93A H 0.4002 1.1075 0.7800 0.110 Uiso 0.55(4) 1 calc GR . P N 1
H93B H 0.5071 1.1379 0.7952 0.110 Uiso 0.55(4) 1 calc GR . P N 1
H93C H 0.4206 1.1620 0.7647 0.110 Uiso 0.55(4) 1 calc GR . P N 1
C94 C 0.416(2) 1.2242(9) 0.8470(9) 0.062(6) Uani 0.55(4) 1 d . . P N 1
H94A H 0.3929 1.2420 0.8213 0.092 Uiso 0.55(4) 1 calc GR . P N 1
H94B H 0.4931 1.2260 0.8495 0.092 Uiso 0.55(4) 1 calc GR . P N 1
H94C H 0.3855 1.2402 0.8772 0.092 Uiso 0.55(4) 1 calc GR . P N 1
C85 C 0.2105(4) 1.18712(16) 0.79681(18) 0.0528(13) Uani 1 1 d . . . . .
H85 H 0.2508 1.2047 0.7764 0.063 Uiso 1 1 calc R . . . .
C86 C 0.1031(5) 1.18431(17) 0.7915(2) 0.0615(15) Uani 1 1 d . . . . .
H86 H 0.0698 1.2004 0.7680 0.074 Uiso 1 1 calc R . . . .
C87 C 0.0443(4) 1.15858(17) 0.8199(2) 0.0544(14) Uani 1 1 d . . . . .
H87 H -0.0296 1.1563 0.8153 0.065 Uiso 1 1 calc R . . . .
C88 C 0.0897(3) 1.13567(15) 0.85532(16) 0.0410(11) Uani 1 1 d . . . . .
C89 C 0.0217(4) 1.10929(19) 0.88729(18) 0.0516(13) Uani 1 1 d . . . . .
H89 H 0.0690 1.0904 0.9064 0.062 Uiso 1 1 calc R . . . .
C4 C 0.0923(3) 0.95028(13) 0.70094(13) 0.0274(8) Uani 1 1 d . . . . .
C95 C -0.0245(3) 0.91612(13) 0.63029(13) 0.0242(8) Uani 1 1 d . . . . .
C96 C -0.0156(3) 0.86719(14) 0.60502(14) 0.0304(9) Uani 1 1 d . . . . .
C113 C 0.0659(3) 0.83183(13) 0.61742(13) 0.0288(8) Uani 1 1 d . . . . .
C114 C 0.1511(3) 0.81902(15) 0.58619(14) 0.0343(9) Uani 1 1 d . . . . .
C122 C 0.1719(3) 0.84582(16) 0.54518(15) 0.0393(10) Uani 1 1 d . . . . .
H122 H 0.1022 0.8510 0.5304 0.047 Uiso 1 1 calc R . . . .
C115 C 0.2198(3) 0.78201(16) 0.59652(15) 0.0393(10) Uani 1 1 d . . . . .
H115 H 0.2774 0.7726 0.5759 0.047 Uiso 1 1 calc R . . . .
C116 C 0.2062(4) 0.75880(16) 0.63583(16) 0.0413(11) Uani 1 1 d . . . . .
H116 H 0.2522 0.7325 0.6413 0.050 Uiso 1 1 calc R . . . .
C117 C 0.1266(4) 0.77343(15) 0.66723(15) 0.0388(10) Uani 1 1 d . . . . .
H117 H 0.1203 0.7582 0.6951 0.047 Uiso 1 1 calc R . . . .
C118 C 0.0545(3) 0.81028(14) 0.65906(14) 0.0326(9) Uani 1 1 d . . . . .
C119 C -0.0337(4) 0.82428(15) 0.69499(15) 0.0392(10) Uani 1 1 d . . . . .
H119 H -0.0687 0.8553 0.6869 0.047 Uiso 1 1 calc R . . . .
C120 C -0.1166(4) 0.78195(17) 0.6913(2) 0.0584(14) Uani 1 1 d . . . . .
H12J H -0.0853 0.7514 0.7004 0.088 Uiso 1 1 calc GR . . . .
H12K H -0.1427 0.7742 0.6584 0.088 Uiso 1 1 calc GR . . . .
H12L H -0.1750 0.7931 0.7127 0.088 Uiso 1 1 calc GR . . . .
C97 C -0.0887(3) 0.85272(15) 0.56869(14) 0.0370(10) Uani 1 1 d . . . . .
H97 H -0.0840 0.8197 0.5504 0.044 Uiso 1 1 calc R . . . .
C98 C -0.1661(3) 0.88365(16) 0.55833(16) 0.0444(11) Uani 1 1 d . . . . .
H98 H -0.2152 0.8719 0.5337 0.053 Uiso 1 1 calc R . . . .
C99 C -0.1742(4) 0.93259(16) 0.58366(17) 0.0445(11) Uani 1 1 d . . . . .
H99 H -0.2280 0.9544 0.5759 0.053 Uiso 1 1 calc R . . . .
C100 C -0.1040(3) 0.94974(14) 0.62024(15) 0.0348(9) Uani 1 1 d . . . . .
C101 C -0.1100(3) 1.00226(15) 0.64832(16) 0.0390(10) Uani 1 1 d . . . . .
C106 C -0.1574(4) 1.00893(16) 0.69363(17) 0.0443(11) Uani 1 1 d . . . . .
C105 C -0.1620(4) 1.05824(16) 0.71818(17) 0.0448(11) Uani 1 1 d . . . . .
H105 H -0.1921 1.0641 0.7491 0.054 Uiso 1 1 calc R . . . .
C104 C -0.1240(4) 1.09915(17) 0.69870(19) 0.0542(13) Uani 1 1 d . . . . .
H104 H -0.1292 1.1325 0.7162 0.065 Uiso 1 1 calc R . . . .
C103 C -0.0783(4) 1.09199(17) 0.65410(18) 0.0540(13) Uani 1 1 d . . . . .
H103 H -0.0532 1.1205 0.6411 0.065 Uiso 1 1 calc R . . . .
C102 C -0.0687(4) 1.04319(16) 0.62806(16) 0.0455(11) Uani 1 1 d . . . . .
C110 C -0.0174(5) 1.03486(18) 0.57949(17) 0.0571(14) Uani 1 1 d . . . . .
H110 H -0.0117 0.9973 0.5689 0.069 Uiso 1 1 calc R . . . .
C112 C 0.0908(5) 1.0570(2) 0.5809(2) 0.087(2) Uani 1 1 d . . . . .
H11D H 0.1224 1.0492 0.5492 0.131 Uiso 1 1 calc GR . . . .
H11E H 0.1337 1.0423 0.6039 0.131 Uiso 1 1 calc GR . . . .
H11F H 0.0875 1.0939 0.5905 0.131 Uiso 1 1 calc GR . . . .
C107 C -0.2016(4) 0.96580(19) 0.71533(19) 0.0599(15) Uani 1 1 d . . . . .
H107 H -0.1766 0.9333 0.6962 0.072 Uiso 1 1 calc R . . . .
C108 C -0.1702(4) 0.96605(19) 0.7669(2) 0.0600(14) Uani 1 1 d . . . . .
H10D H -0.2010 0.9956 0.7869 0.090 Uiso 1 1 calc GR . . . .
H10E H -0.0935 0.9679 0.7699 0.090 Uiso 1 1 calc GR . . . .
H10F H -0.1959 0.9348 0.7773 0.090 Uiso 1 1 calc GR . . . .
F12 F 0.5061(8) 0.8563(3) 0.6665(3) 0.060(2) Uani 0.560(15) 1 d . U P J 1
C179 C 0.5496(5) 0.82092(17) 0.63745(15) 0.0520(10) Uani 1 1 d . U . . .
C177 C 0.5583(3) 0.82728(13) 0.58682(13) 0.0282(8) Uani 1 1 d . . . . .
C178 C 0.5753(3) 0.78569(13) 0.55182(13) 0.0226(8) Uani 1 1 d . . . . .
H178 H 0.5795 0.7529 0.5608 0.027 Uiso 1 1 calc R . . . .
C173 C 0.5864(3) 0.79018(12) 0.50388(12) 0.0195(7) Uani 1 1 d . . . . .
C181 C 0.5661(3) 0.74757(12) 0.41047(12) 0.0196(7) Uani 1 1 d . . . . .
C186 C 0.6075(3) 0.72065(12) 0.36894(12) 0.0204(7) Uani 1 1 d . . . . .
H186 H 0.6647 0.6986 0.3716 0.024 Uiso 1 1 calc R . . . .
C185 C 0.5701(3) 0.72425(13) 0.32414(13) 0.0224(8) Uani 1 1 d . . . . .
C187 C 0.6243(3) 0.69671(16) 0.28174(14) 0.0343(8) Uani 1 1 d . U . . .
C167 C 0.4327(3) 0.63793(13) 0.50501(13) 0.0264(8) Uani 1 1 d . U . . .
C168 C 0.4888(3) 0.59349(13) 0.49336(14) 0.0304(9) Uani 1 1 d . . . . .
H168 H 0.4619 0.5621 0.5003 0.036 Uiso 1 1 calc R . . . .
C169 C 0.5844(3) 0.59598(13) 0.47150(14) 0.0297(9) Uani 1 1 d . . . . .
C170 C 0.6239(3) 0.64167(13) 0.46207(13) 0.0243(8) Uani 1 1 d . . . . .
H170 H 0.6897 0.6420 0.4464 0.029 Uiso 1 1 calc R . . . .
C165 C 0.5709(3) 0.68761(12) 0.47464(11) 0.0184(7) Uani 1 1 d . . . . .
C166 C 0.4729(3) 0.68368(13) 0.49587(13) 0.0230(8) Uani 1 1 d . . . . .
H166 H 0.4325 0.7136 0.5043 0.028 Uiso 1 1 calc R . . . .
C157 C 0.7441(3) 0.74148(12) 0.46171(12) 0.0190(7) Uani 1 1 d . . . . .
C162 C 0.8074(3) 0.76123(12) 0.42893(12) 0.0195(7) Uani 1 1 d . . . . .
H162 H 0.7747 0.7762 0.4045 0.023 Uiso 1 1 calc R . . . .
C161 C 0.9161(3) 0.75974(12) 0.43068(12) 0.0214(7) Uani 1 1 d . . . . .
C160 C 0.9673(3) 0.73864(13) 0.46560(12) 0.0221(7) Uani 1 1 d . . . . .
H160 H 1.0418 0.7372 0.4666 0.026 Uiso 1 1 calc R . . . .
C159 C 0.9068(3) 0.71969(13) 0.49897(12) 0.0223(7) Uani 1 1 d . . . . .
C158 C 0.7988(3) 0.72157(13) 0.49714(12) 0.0214(7) Uani 1 1 d . . . . .
H158 H 0.7596 0.7087 0.5211 0.026 Uiso 1 1 calc R . . . .
C164 C 0.9561(3) 0.69610(14) 0.53777(14) 0.0309(9) Uani 1 1 d . . . . .
C163 C 0.9818(3) 0.77745(15) 0.39316(14) 0.0323(9) Uani 1 1 d . . . . .
C174 C 0.5813(3) 0.83950(13) 0.49357(14) 0.0290(8) Uani 1 1 d . . . . .
H174 H 0.5913 0.8448 0.4616 0.035 Uiso 1 1 calc R . . . .
C175 C 0.5622(3) 0.88106(14) 0.52819(15) 0.0340(9) Uani 1 1 d . . . . .
C176 C 0.5511(3) 0.87574(14) 0.57542(14) 0.0325(9) Uani 1 1 d . . . . .
H176 H 0.5389 0.9043 0.5993 0.039 Uiso 1 1 calc R . . . .
C180 C 0.5523(5) 0.93202(16) 0.5137(2) 0.0565(11) Uani 1 1 d . U . . .
F15 F 0.5802(12) 0.9698(7) 0.5520(6) 0.060(3) Uani 0.319(12) 1 d . U P K 1
F13 F 0.6031(14) 0.9409(5) 0.4787(5) 0.064(3) Uani 0.319(12) 1 d . U P K 1
C182 C 0.4780(3) 0.77744(13) 0.40385(13) 0.0230(8) Uani 1 1 d . . . . .
H182 H 0.4435 0.7951 0.4310 0.028 Uiso 1 1 calc R . . . .
C183 C 0.4400(3) 0.78182(14) 0.35875(13) 0.0262(8) Uani 1 1 d . . . . .
C184 C 0.4864(3) 0.75567(14) 0.31837(13) 0.0245(8) Uani 1 1 d . . . . .
H184 H 0.4616 0.7591 0.2875 0.029 Uiso 1 1 calc R . . . .
C188 C 0.3500(3) 0.81592(17) 0.35334(15) 0.0381(8) Uani 1 1 d . U . . .
C171 C 0.6464(4) 0.54842(16) 0.4592(2) 0.0511(10) Uani 1 1 d . U . . .
F6 F 0.7291(5) 0.5507(2) 0.4359(3) 0.0764(19) Uani 0.704(7) 1 d . U P O 1
F5 F 0.5839(4) 0.50972(17) 0.4341(2) 0.0721(16) Uani 0.704(7) 1 d . U P O 1
F4 F 0.6653(5) 0.52672(18) 0.49746(18) 0.0749(17) Uani 0.704(7) 1 d . U P O 1
C195 C 0.6215(5) 0.4100(3) 0.6927(3) 0.051(2) Uani 0.761(8) 1 d D . P P 1
H19P H 0.6489 0.4237 0.7249 0.061 Uiso 0.761(8) 1 calc R . P P 1
H19Q H 0.5609 0.3874 0.6964 0.061 Uiso 0.761(8) 1 calc R . P P 1
C196 C 0.5866(6) 0.4526(3) 0.6685(3) 0.074(2) Uani 0.761(8) 1 d D . P P 1
H19R H 0.6480 0.4722 0.6609 0.110 Uiso 0.761(8) 1 calc GR . P P 1
H19S H 0.5398 0.4748 0.6896 0.110 Uiso 0.761(8) 1 calc GR . P P 1
H19T H 0.5489 0.4388 0.6390 0.110 Uiso 0.761(8) 1 calc GR . P P 1
C190 C 0.3734(5) 1.0939(2) 0.6521(3) 0.0618(17) Uani 0.860(3) 1 d D U P A 1
H19A H 0.3707 1.0744 0.6194 0.074 Uiso 0.860(3) 1 calc R . P A 1
H19B H 0.4478 1.1025 0.6602 0.074 Uiso 0.860(3) 1 calc R . P A 1
C191 C 0.3956(5) 1.0229(2) 0.6969(3) 0.0720(17) Uani 0.860(3) 1 d D U P A 1
H19C H 0.3719 1.0133 0.7274 0.086 Uiso 0.860(3) 1 calc R . P A 1
H19D H 0.4700 1.0340 0.7005 0.086 Uiso 0.860(3) 1 calc R . P A 1
C192 C 0.3850(7) 0.9797(3) 0.6587(3) 0.090(2) Uani 0.860(3) 1 d D U P A 1
H19E H 0.3105 0.9714 0.6530 0.135 Uiso 0.860(3) 1 calc GR . P A 1
H19F H 0.4211 0.9503 0.6679 0.135 Uiso 0.860(3) 1 calc GR . P A 1
H19G H 0.4165 0.9882 0.6296 0.135 Uiso 0.860(3) 1 calc GR . P A 1
C18 C 0.4994(4) 0.37103(19) 0.87156(17) 0.0581(14) Uani 1 1 d . . . . .
H18D H 0.4783 0.3353 0.8622 0.087 Uiso 1 1 calc GR . . . .
H18E H 0.5456 0.3812 0.8472 0.087 Uiso 1 1 calc GR . . . .
H18F H 0.4368 0.3924 0.8747 0.087 Uiso 1 1 calc GR . . . .
B2 B 0.6154(3) 0.74215(14) 0.46275(14) 0.0195(8) Uani 1 1 d . . . . .
F27A F 0.3895(12) 0.8438(4) 1.0666(4) 0.074(3) Uani 0.313(8) 1 d . U P E 2
F25A F 0.4777(8) 0.7776(5) 1.0630(4) 0.054(3) Uani 0.313(8) 1 d . U P E 2
F26A F 0.3181(10) 0.7794(6) 1.0847(4) 0.073(3) Uani 0.313(8) 1 d . U P E 2
F39A F 0.8357(13) 0.8725(5) 0.9120(5) 0.068(3) Uani 0.256(8) 1 d . U P B 2
F37A F 0.8667(11) 0.8258(5) 0.8490(6) 0.062(3) Uani 0.256(8) 1 d . U P B 2
F38A F 0.7223(10) 0.8703(5) 0.8593(7) 0.064(3) Uani 0.256(8) 1 d . U P B 2
F3 F 0.3231(4) 0.66773(19) 0.56838(15) 0.0568(13) Uani 0.808(5) 1 d . U P Q 1
F1 F 0.2943(3) 0.59138(12) 0.53269(16) 0.0559(11) Uani 0.808(5) 1 d . U P Q 1
F2 F 0.2513(2) 0.65409(15) 0.50076(13) 0.0570(10) Uani 0.808(5) 1 d . U P Q 1
C172 C 0.3283(7) 0.6375(4) 0.5266(3) 0.0322(11) Uani 0.808(5) 1 d . U P Q 1
Tl2A Tl 0.1623(3) 1.08343(11) 0.73100(9) 0.03419(11) Uani 0.140(3) 1 d . . P A
2
Pt2A Pt 0.1737(3) 0.99038(12) 0.75988(13) 0.02416(8) Uani 0.140(3) 1 d . . P A
2
O2A O 0.2950(19) 1.0492(9) 0.6593(11) 0.0579(11) Uani 0.140(3) 1 d D U P A 2
C1A C 0.342(3) 1.0021(12) 0.6548(15) 0.0720(17) Uani 0.140(3) 1 d D U P A 2
H1AA H 0.3821 0.9980 0.6247 0.086 Uiso 0.140(3) 1 calc R . P A 2
H1AB H 0.2840 0.9766 0.6498 0.086 Uiso 0.140(3) 1 calc R . P A 2
C1B C 0.416(4) 0.986(2) 0.6932(18) 0.090(2) Uani 0.140(3) 1 d D U P A 2
H1BA H 0.4398 0.9510 0.6825 0.135 Uiso 0.140(3) 1 calc R . P A 2
H1BB H 0.4766 1.0089 0.6980 0.135 Uiso 0.140(3) 1 calc R . P A 2
H1BC H 0.3777 0.9873 0.7233 0.135 Uiso 0.140(3) 1 calc R . P A 2
F5A F 0.6048(12) 0.5080(4) 0.4638(7) 0.079(3) Uani 0.296(7) 1 d . U P O 2
F4A F 0.7438(9) 0.5539(4) 0.4853(5) 0.078(3) Uani 0.296(7) 1 d . U P O 2
F6A F 0.6857(10) 0.5459(5) 0.4134(5) 0.061(3) Uani 0.296(7) 1 d . U P O 2
F44A F 0.2745(7) 0.5029(3) 0.8738(3) 0.056(2) Uani 0.389(8) 1 d . U P D 2
F43A F 0.1952(8) 0.5726(4) 0.8968(4) 0.048(2) Uani 0.389(8) 1 d . U P D 2
F45A F 0.3046(8) 0.5449(4) 0.9438(3) 0.0338(18) Uani 0.389(8) 1 d . U P D 2
C1C C 0.2904(12) 0.5500(6) 0.8972(6) 0.0377(14) Uani 0.389(8) 1 d . U P D 2
F12A F 0.4645(12) 0.8448(5) 0.6565(4) 0.076(3) Uani 0.440(15) 1 d . U P J 2
F10A F 0.6376(9) 0.8455(5) 0.6625(3) 0.083(3) Uani 0.440(15) 1 d . U P J 2
F11A F 0.5618(12) 0.7760(3) 0.6481(3) 0.063(3) Uani 0.440(15) 1 d . U P J 2
F14A F 0.4845(6) 0.93322(19) 0.4780(3) 0.082(2) Uani 0.681(12) 1 d . U P K 2
F13A F 0.6455(6) 0.9453(3) 0.4937(3) 0.0711(17) Uani 0.681(12) 1 d . U P K 2
F15A F 0.5345(9) 0.9694(3) 0.5479(3) 0.083(2) Uani 0.681(12) 1 d . U P K 2
F16A F 0.2646(5) 0.7881(3) 0.3314(3) 0.0504(16) Uani 0.614(16) 1 d . U P L 2
F18A F 0.3711(9) 0.8493(4) 0.3257(4) 0.062(2) Uani 0.614(16) 1 d . U P L 2
F17A F 0.3091(7) 0.8382(4) 0.39321(19) 0.058(2) Uani 0.614(16) 1 d . U P L 2
F19A F 0.7084(4) 0.7249(3) 0.2708(2) 0.0631(17) Uani 0.712(13) 1 d . U P I 2
F20A F 0.5650(5) 0.6896(3) 0.24209(19) 0.0506(16) Uani 0.712(13) 1 d . U P I 2
F21A F 0.6640(6) 0.6533(2) 0.2865(2) 0.0540(16) Uani 0.712(13) 1 d . U P I 2
F40A F 0.8828(16) 0.7406(9) 1.0006(8) 0.036(3) Uani 0.283(9) 1 d . U P F 2
F42A F 0.8313(13) 0.6648(5) 0.9644(5) 0.060(3) Uani 0.283(9) 1 d . U P F 2
F41A F 0.7374(7) 0.7094(5) 1.0184(4) 0.049(3) Uani 0.283(9) 1 d . U P F 2
F46A F 0.6997(10) 0.5510(7) 0.8346(5) 0.066(3) Uani 0.50(3) 1 d . U P C 2
F48A F 0.6204(14) 0.5576(6) 0.7686(4) 0.063(3) Uani 0.50(3) 1 d . U P C 2
F47A F 0.5861(13) 0.4948(4) 0.8039(6) 0.075(3) Uani 0.50(3) 1 d . U P C 2
F2A F 0.2974(15) 0.6784(7) 0.5540(7) 0.040(3) Uani 0.192(5) 1 d . U P Q 2
C1D C 0.333(3) 0.6330(16) 0.5374(13) 0.0322(11) Uani 0.192(5) 1 d . U P Q 2
F3A F 0.3463(10) 0.6099(5) 0.5736(5) 0.046(3) Uani 0.192(5) 1 d . U P Q 2
F1A F 0.2645(11) 0.6104(7) 0.5098(6) 0.052(3) Uani 0.192(5) 1 d . U P Q 2
C1E C 0.386(3) 1.0761(15) 0.651(2) 0.0618(17) Uani 0.140(3) 1 d D U P A 2
H1EA H 0.4231 1.0600 0.6219 0.074 Uiso 0.140(3) 1 calc R . P A 2
H1EB H 0.4342 1.0811 0.6784 0.074 Uiso 0.140(3) 1 calc R . P A 2
C1F C 0.331(4) 1.1256(15) 0.644(2) 0.0513(17) Uani 0.140(3) 1 d D U P A 2
H1FA H 0.2687 1.1174 0.6231 0.077 Uiso 0.140(3) 1 calc GR . P A 2
H1FB H 0.3793 1.1468 0.6285 0.077 Uiso 0.140(3) 1 calc GR . P A 2
H1FC H 0.3089 1.1441 0.6746 0.077 Uiso 0.140(3) 1 calc GR . P A 2
C78A C 0.1113(13) 0.9357(6) 0.9063(5) 0.062(3) Uani 0.51(2) 1 d . U P H 2
H78D H 0.1211 0.8988 0.9020 0.092 Uiso 0.51(2) 1 calc GR . P H 2
H78E H 0.1306 0.9483 0.8769 0.092 Uiso 0.51(2) 1 calc GR . P H 2
H78F H 0.0376 0.9435 0.9137 0.092 Uiso 0.51(2) 1 calc GR . P H 2
C77A C 0.1826(12) 0.9619(5) 0.9482(4) 0.050(3) Uani 0.51(2) 1 d . U P H 2
H77A H 0.1707 0.9994 0.9518 0.060 Uiso 0.51(2) 1 calc R . P H 2
C79A C 0.1472(14) 0.9439(6) 0.9954(5) 0.073(4) Uani 0.51(2) 1 d . U P H 2
H79D H 0.0706 0.9456 0.9980 0.109 Uiso 0.51(2) 1 calc GR . P H 2
H79E H 0.1793 0.9660 1.0227 0.109 Uiso 0.51(2) 1 calc GR . P H 2
H79F H 0.1696 0.9088 0.9953 0.109 Uiso 0.51(2) 1 calc GR . P H 2
C76A C 0.2976(11) 0.9527(4) 0.9371(4) 0.037(2) Uani 0.51(2) 1 d . U P H 2
C71A C 0.3667(12) 0.9912(5) 0.9265(5) 0.033(3) Uani 0.51(2) 1 d . U P H 2
C72A C 0.4691(12) 0.9804(6) 0.9125(5) 0.035(2) Uani 0.51(2) 1 d . U P H 2
C73A C 0.5053(12) 0.9307(4) 0.9117(4) 0.037(2) Uani 0.51(2) 1 d . U P H 2
H73A H 0.5751 0.9223 0.9019 0.044 Uiso 0.51(2) 1 calc R . P H 2
C74A C 0.4399(13) 0.8937(4) 0.9252(4) 0.035(3) Uani 0.51(2) 1 d . U P H 2
H74A H 0.4670 0.8607 0.9261 0.042 Uiso 0.51(2) 1 calc R . P H 2
C75A C 0.3386(14) 0.9034(4) 0.9371(4) 0.037(3) Uani 0.51(2) 1 d . U P H 2
H75A H 0.2949 0.8771 0.9455 0.044 Uiso 0.51(2) 1 calc R . P H 2
C80A C 0.5404(14) 1.0197(7) 0.8966(7) 0.050(3) Uani 0.51(2) 1 d . U P H 2
H80A H 0.5037 1.0532 0.9014 0.059 Uiso 0.51(2) 1 calc R . P H 2
C81A C 0.5698(19) 1.0065(8) 0.8457(6) 0.072(5) Uani 0.51(2) 1 d . U P H 2
H81D H 0.6022 0.9728 0.8403 0.108 Uiso 0.51(2) 1 calc GR . P H 2
H81E H 0.6198 1.0318 0.8374 0.108 Uiso 0.51(2) 1 calc GR . P H 2
H81F H 0.5067 1.0060 0.8257 0.108 Uiso 0.51(2) 1 calc GR . P H 2
C82A C 0.6413(15) 1.0255(10) 0.9239(7) 0.071(5) Uani 0.51(2) 1 d . U P H 2
H82D H 0.6266 1.0343 0.9580 0.106 Uiso 0.51(2) 1 calc GR . P H 2
H82E H 0.6838 1.0526 0.9136 0.106 Uiso 0.51(2) 1 calc GR . P H 2
H82F H 0.6799 0.9935 0.9179 0.106 Uiso 0.51(2) 1 calc GR . P H 2
C94A C 0.431(2) 1.2142(10) 0.8279(12) 0.062(6) Uani 0.45(4) 1 d . . P N 2
H94D H 0.4281 1.2166 0.7939 0.093 Uiso 0.45(4) 1 calc GR . P N 2
H94E H 0.5040 1.2147 0.8385 0.093 Uiso 0.45(4) 1 calc GR . P N 2
H94F H 0.3939 1.2432 0.8460 0.093 Uiso 0.45(4) 1 calc GR . P N 2
C93A C 0.4284(14) 1.1203(8) 0.8049(10) 0.056(5) Uani 0.45(4) 1 d . . P N 2
H93D H 0.3990 1.0892 0.8140 0.085 Uiso 0.45(4) 1 calc GR . P N 2
H93E H 0.5048 1.1210 0.8096 0.085 Uiso 0.45(4) 1 calc GR . P N 2
H93F H 0.4124 1.1211 0.7713 0.085 Uiso 0.45(4) 1 calc GR . P N 2
C1G C 0.6407(18) 0.4270(8) 0.6795(10) 0.051(2) Uani 0.239(8) 1 d D . P P 2
H1GA H 0.6165 0.4404 0.6508 0.061 Uiso 0.239(8) 1 calc R . P P 2
H1GB H 0.6848 0.4534 0.6988 0.061 Uiso 0.239(8) 1 calc R . P P 2
C1H C 0.5467(18) 0.4146(9) 0.7083(9) 0.074(2) Uani 0.239(8) 1 d D . P P 2
H1HA H 0.4963 0.3937 0.6873 0.110 Uiso 0.239(8) 1 calc GR . P P 2
H1HB H 0.5130 0.4462 0.7228 0.110 Uiso 0.239(8) 1 calc GR . P P 2
H1HC H 0.5699 0.3959 0.7334 0.110 Uiso 0.239(8) 1 calc GR . P P 2
C60A C 1.103(3) 0.4186(7) 0.8703(11) 0.0590(18) Uani 0.200(12) 1 d D U P G 2
H60D H 1.1269 0.4258 0.8393 0.089 Uiso 0.200(12) 1 calc GR . P G 2
H60E H 1.1449 0.4389 0.8957 0.089 Uiso 0.200(12) 1 calc GR . P G 2
H60F H 1.0289 0.4275 0.8745 0.089 Uiso 0.200(12) 1 calc GR . P G 2
C61A C 1.2249(16) 0.3425(12) 0.8822(13) 0.0538(17) Uani 0.200(12) 1 d D U P G 2
H61D H 1.2269 0.3053 0.8752 0.081 Uiso 0.200(12) 1 calc GR . P G 2
H61E H 1.2431 0.3539 0.9158 0.081 Uiso 0.200(12) 1 calc GR . P G 2
H61F H 1.2754 0.3569 0.8619 0.081 Uiso 0.200(12) 1 calc GR . P G 2
C49A C 1.1876(9) 0.4744(5) 0.7533(4) 0.066(2) Uani 0.698(19) 1 d D U P M 2
H49D H 1.1147 0.4655 0.7596 0.099 Uiso 0.698(19) 1 calc GR . P M 2
H49E H 1.2153 0.4982 0.7804 0.099 Uiso 0.698(19) 1 calc GR . P M 2
H49F H 1.2302 0.4435 0.7487 0.099 Uiso 0.698(19) 1 calc GR . P M 2
C48A C 1.3048(6) 0.5048(5) 0.6915(5) 0.063(2) Uani 0.698(19) 1 d D U P M 2
H48D H 1.3375 0.4713 0.6846 0.095 Uiso 0.698(19) 1 calc GR . P M 2
H48E H 1.3452 0.5265 0.7164 0.095 Uiso 0.698(19) 1 calc GR . P M 2
H48F H 1.3038 0.5205 0.6626 0.095 Uiso 0.698(19) 1 calc GR . P M 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 Tl1 2.7673(3) . ?
Pt1 C1 1.921(4) . ?
Pt1 C2 1.920(4) . ?
Pt2 Tl2 2.7747(5) . ?
Pt2 C3 1.943(4) . ?
Pt2 C4 1.907(4) . ?
Tl1 O1 2.732(3) . ?
Tl2 O2 2.789(4) . ?
N1 C3 1.155(5) . ?
N1 C65 1.398(4) . ?
F34 C140 1.307(5) . ?
F37 C147 1.300(6) . ?
F35 C140 1.323(5) . ?
F36 C140 1.346(5) . ?
F33 C139 1.321(5) . ?
F32 C139 1.342(6) . ?
F31 C139 1.322(5) . ?
F46 C155 1.380(12) . ?
F48 C155 1.304(12) . ?
F47 C155 1.340(11) . ?
F43 C156 1.332(10) . ?
F26 C131 1.356(7) . ?
F27 C131 1.319(6) . ?
F25 C131 1.292(6) . ?
F28 C132 1.325(5) . ?
F30 C132 1.323(4) . ?
F29 C132 1.332(5) . ?
F40 C148 1.281(9) . ?
F41 C148 1.322(6) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C22 C20 1.538(6) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C21 C20 1.536(5) . ?
C19 H19H 0.9800 . ?
C19 H19I 0.9800 . ?
C19 H19J 0.9800 . ?
C19 C17 1.523(6) . ?
C59 H59 1.0000 . ?
C59 H59A 1.0000 . ?
C59 C58 1.508(5) . ?
C59 C60 1.509(7) . ?
C59 C61 1.555(8) . ?
C59 C60A 1.581(17) . ?
C59 C61A 1.491(17) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C64 C62 1.523(6) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C36 C35 1.528(6) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C40 C38 1.523(6) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C39 C38 1.512(5) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C52 C50 1.534(6) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C51 C50 1.513(6) . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C81 C80 1.55(2) . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C91 C89 1.531(6) . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C90 C89 1.523(7) . ?
C123 H12A 0.9800 . ?
C123 H12B 0.9800 . ?
C123 H12C 0.9800 . ?
C123 C122 1.524(6) . ?
C124 H12D 0.9800 . ?
C124 H12E 0.9800 . ?
C124 H12F 0.9800 . ?
C124 C122 1.512(6) . ?
C121 H12G 0.9800 . ?
C121 H12H 0.9800 . ?
C121 H12I 0.9800 . ?
C121 C119 1.496(6) . ?
C111 H11A 0.9800 . ?
C111 H11B 0.9800 . ?
C111 H11C 0.9800 . ?
C111 C110 1.553(8) . ?
C109 H10A 0.9800 . ?
C109 H10B 0.9800 . ?
C109 H10C 0.9800 . ?
C109 C107 1.566(8) . ?
F21 C187 1.397(13) . ?
F8 C164 1.336(4) . ?
F7 C164 1.335(4) . ?
F9 C164 1.334(4) . ?
F22 C163 1.329(4) . ?
F24 C163 1.338(4) . ?
F23 C163 1.343(5) . ?
F10 C179 1.336(9) . ?
F11 C179 1.374(8) . ?
F14 C180 1.367(13) . ?
F20 C187 1.263(14) . ?
F19 C187 1.338(10) . ?
F16 C188 1.245(12) . ?
F18 C188 1.385(12) . ?
F17 C188 1.348(10) . ?
C193 H19K 0.9800 . ?
C193 H19L 0.9800 . ?
C193 H19M 0.9800 . ?
C193 C194 1.504(6) . ?
C189 H18A 0.9800 . ?
C189 H18B 0.9800 . ?
C189 H18C 0.9800 . ?
C189 C190 1.491(8) . ?
F45 C156 1.344(11) . ?
C26 H26 0.9500 . ?
C26 C27 1.375(5) . ?
C26 C25 1.377(5) . ?
C194 H19N 0.9900 . ?
C194 H19O 0.9900 . ?
C194 O1 1.415(5) . ?
O2 C190 1.426(7) . ?
O2 C191 1.449(7) . ?
N2 C4 1.153(5) . ?
N2 C95 1.392(4) . ?
O1 C195 1.434(6) . ?
O1 C1G 1.450(17) . ?
C140 C135 1.503(5) . ?
C135 C134 1.371(6) . ?
C135 C136 1.376(6) . ?
C134 H134 0.9500 . ?
C134 C133 1.400(5) . ?
C133 B5 1.636(6) . ?
C133 C138 1.394(5) . ?
B5 C125 1.646(5) . ?
B5 C141 1.638(5) . ?
B5 C149 1.636(6) . ?
C125 C130 1.395(5) . ?
C125 C126 1.392(5) . ?
C130 H130 0.9500 . ?
C130 C129 1.381(5) . ?
C129 C131 1.496(5) . ?
C129 C128 1.387(5) . ?
C131 F27A 1.328(11) . ?
C131 F25A 1.395(11) . ?
C131 F26A 1.252(11) . ?
C147 F38 1.340(6) . ?
C147 F39 1.332(7) . ?
C147 C145 1.488(6) . ?
C147 F39A 1.350(13) . ?
C147 F37A 1.333(14) . ?
C147 F38A 1.237(13) . ?
C145 C144 1.376(5) . ?
C145 C146 1.390(5) . ?
C144 H144 0.9500 . ?
C144 C143 1.383(5) . ?
C143 C142 1.390(5) . ?
C143 C148 1.485(6) . ?
C142 H142 0.9500 . ?
C142 C141 1.390(5) . ?
C141 C146 1.398(5) . ?
C146 H146 0.9500 . ?
C138 H138 0.9500 . ?
C138 C137 1.382(5) . ?
C137 C136 1.396(5) . ?
C137 C139 1.473(6) . ?
C136 H136 0.9500 . ?
C149 C154 1.399(5) . ?
C149 C150 1.387(5) . ?
C154 H154 0.9500 . ?
C154 C153 1.382(5) . ?
C153 C155 1.498(6) . ?
C153 C152 1.372(7) . ?
C155 F46A 1.312(12) . ?
C155 F48A 1.335(12) . ?
C155 F47A 1.346(11) . ?
C152 H152 0.9500 . ?
C152 C151 1.379(6) . ?
C151 C150 1.385(6) . ?
C151 C156 1.575(11) . ?
C151 C1C 1.377(17) . ?
C150 H150 0.9500 . ?
C156 F44 1.328(10) . ?
C126 H126 0.9500 . ?
C126 C127 1.387(5) . ?
C127 C128 1.377(5) . ?
C127 C132 1.495(5) . ?
C128 H128 0.9500 . ?
C148 F42 1.405(6) . ?
C148 F40A 1.44(2) . ?
C148 F42A 1.173(12) . ?
C148 F41A 1.456(11) . ?
C1 N42 1.150(4) . ?
N42 C5 1.400(4) . ?
C5 C10 1.395(5) . ?
C5 C6 1.395(5) . ?
C10 C11 1.494(5) . ?
C10 C9 1.390(5) . ?
C11 C12 1.402(5) . ?
C11 C16 1.410(5) . ?
C12 C20 1.513(5) . ?
C12 C13 1.387(5) . ?
C20 H20 1.0000 . ?
C13 H13 0.9500 . ?
C13 C14 1.371(6) . ?
C14 H14 0.9500 . ?
C14 C15 1.380(6) . ?
C15 H15 0.9500 . ?
C15 C16 1.381(5) . ?
C16 C17 1.521(5) . ?
C17 H17 1.0000 . ?
C17 C18 1.529(6) . ?
C9 H9 0.9500 . ?
C9 C8 1.376(6) . ?
C8 H8 0.9500 . ?
C8 C7 1.381(6) . ?
C7 H7 0.9500 . ?
C7 C6 1.390(5) . ?
C6 C53 1.494(5) . ?
C53 C54 1.406(5) . ?
C53 C58 1.405(5) . ?
C54 C55 1.389(5) . ?
C54 C62 1.517(5) . ?
C55 H55 0.9500 . ?
C55 C56 1.376(6) . ?
C56 H56 0.9500 . ?
C56 C57 1.381(5) . ?
C57 H57 0.9500 . ?
C57 C58 1.387(5) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62 1.0000 . ?
C62 C63 1.525(6) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C2 N68 1.152(4) . ?
N68 C23 1.396(4) . ?
C23 C28 1.397(4) . ?
C23 C24 1.400(5) . ?
C28 C29 1.496(5) . ?
C28 C27 1.388(5) . ?
C29 C30 1.405(5) . ?
C29 C34 1.400(5) . ?
C30 C31 1.390(5) . ?
C30 C38 1.522(5) . ?
C31 H31 0.9500 . ?
C31 C32 1.362(6) . ?
C32 H32 0.9500 . ?
C32 C33 1.378(7) . ?
C33 H33 0.9500 . ?
C33 C34 1.395(6) . ?
C34 C35 1.512(6) . ?
C35 H35 1.0000 . ?
C35 C37 1.533(6) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38 1.0000 . ?
C27 H27 0.9500 . ?
C25 H25 0.9500 . ?
C25 C24 1.384(5) . ?
C24 C41 1.499(5) . ?
C41 C46 1.386(6) . ?
C41 C42 1.409(5) . ?
C46 C47 1.512(7) . ?
C46 C45 1.414(6) . ?
C47 H47 1.0000 . ?
C47 H47A 1.0000 . ?
C47 C49 1.619(16) . ?
C47 C48 1.526(15) . ?
C47 C49A 1.517(9) . ?
C47 C48A 1.539(9) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C45 H45 0.9500 . ?
C45 C44 1.374(7) . ?
C44 H44 0.9500 . ?
C44 C43 1.352(7) . ?
C43 H43 0.9500 . ?
C43 C42 1.385(5) . ?
C42 C50 1.510(6) . ?
C50 H50 1.0000 . ?
C3 Pt2A 1.783(5) . ?
C65 C66 1.396(5) . ?
C65 C70 1.386(5) . ?
C66 C67 1.385(5) . ?
C66 C83 1.492(5) . ?
C67 H67 0.9500 . ?
C67 C68 1.377(6) . ?
C68 H68 0.9500 . ?
C68 C69 1.370(6) . ?
C69 H69 0.9500 . ?
C69 C70 1.398(5) . ?
C70 C71 1.450(16) . ?
C70 C71A 1.564(15) . ?
C71 C72 1.387(18) . ?
C71 C76 1.391(18) . ?
C72 C80 1.523(16) . ?
C72 C73 1.414(17) . ?
C80 H80 1.0000 . ?
C80 C82 1.55(2) . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C73 H73 0.9500 . ?
C73 C74 1.370(17) . ?
C74 H74 0.9500 . ?
C74 C75 1.365(17) . ?
C75 H75 0.9500 . ?
C75 C76 1.373(15) . ?
C76 C77 1.517(17) . ?
C77 H77 1.0000 . ?
C77 C78 1.495(18) . ?
C77 C79 1.475(18) . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C83 C84 1.392(6) . ?
C83 C88 1.411(6) . ?
C84 C92 1.519(6) . ?
C84 C85 1.389(6) . ?
C92 H92 1.0000 . ?
C92 H92A 1.0000 . ?
C92 C93 1.531(17) . ?
C92 C94 1.57(2) . ?
C92 C94A 1.46(3) . ?
C92 C93A 1.538(19) . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C85 H85 0.9500 . ?
C85 C86 1.375(7) . ?
C86 H86 0.9500 . ?
C86 C87 1.361(8) . ?
C87 H87 0.9500 . ?
C87 C88 1.386(7) . ?
C88 C89 1.506(7) . ?
C89 H89 1.0000 . ?
C4 Pt2A 2.102(5) . ?
C95 C96 1.390(5) . ?
C95 C100 1.416(5) . ?
C96 C113 1.486(5) . ?
C96 C97 1.393(5) . ?
C113 C114 1.414(6) . ?
C113 C118 1.403(5) . ?
C114 C122 1.485(6) . ?
C114 C115 1.389(6) . ?
C122 H122 1.0000 . ?
C115 H115 0.9500 . ?
C115 C116 1.372(6) . ?
C116 H116 0.9500 . ?
C116 C117 1.371(6) . ?
C117 H117 0.9500 . ?
C117 C118 1.395(6) . ?
C118 C119 1.530(6) . ?
C119 H119 1.0000 . ?
C119 C120 1.528(6) . ?
C120 H12J 0.9800 . ?
C120 H12K 0.9800 . ?
C120 H12L 0.9800 . ?
C97 H97 0.9500 . ?
C97 C98 1.352(6) . ?
C98 H98 0.9500 . ?
C98 C99 1.390(6) . ?
C99 H99 0.9500 . ?
C99 C100 1.386(6) . ?
C100 C101 1.499(5) . ?
C101 C106 1.411(6) . ?
C101 C102 1.411(6) . ?
C106 C105 1.387(6) . ?
C106 C107 1.495(7) . ?
C105 H105 0.9500 . ?
C105 C104 1.384(7) . ?
C104 H104 0.9500 . ?
C104 C103 1.383(7) . ?
C103 H103 0.9500 . ?
C103 C102 1.396(6) . ?
C102 C110 1.515(7) . ?
C110 H110 1.0000 . ?
C110 C112 1.491(8) . ?
C112 H11D 0.9800 . ?
C112 H11E 0.9800 . ?
C112 H11F 0.9800 . ?
C107 H107 1.0000 . ?
C107 C108 1.518(7) . ?
C108 H10D 0.9800 . ?
C108 H10E 0.9800 . ?
C108 H10F 0.9800 . ?
F12 C179 1.281(8) . ?
C179 C177 1.480(6) . ?
C179 F12A 1.334(12) . ?
C179 F10A 1.422(11) . ?
C179 F11A 1.290(9) . ?
C177 C178 1.385(5) . ?
C177 C176 1.384(5) . ?
C178 H178 0.9500 . ?
C178 C173 1.395(5) . ?
C173 C174 1.393(5) . ?
C173 B2 1.635(5) . ?
C181 C186 1.388(5) . ?
C181 C182 1.410(5) . ?
C181 B2 1.639(5) . ?
C186 H186 0.9500 . ?
C186 C185 1.376(5) . ?
C185 C187 1.483(5) . ?
C185 C184 1.386(5) . ?
C187 F19A 1.367(6) . ?
C187 F20A 1.341(6) . ?
C187 F21A 1.293(6) . ?
C167 C168 1.383(5) . ?
C167 C166 1.380(5) . ?
C167 C172 1.468(9) . ?
C167 C1D 1.59(4) . ?
C168 H168 0.9500 . ?
C168 C169 1.375(5) . ?
C169 C170 1.379(5) . ?
C169 C171 1.493(5) . ?
C170 H170 0.9500 . ?
C170 C165 1.399(5) . ?
C165 C166 1.399(5) . ?
C165 B2 1.640(5) . ?
C166 H166 0.9500 . ?
C157 C162 1.396(5) . ?
C157 C158 1.397(5) . ?
C157 B2 1.639(5) . ?
C162 H162 0.9500 . ?
C162 C161 1.387(5) . ?
C161 C160 1.381(5) . ?
C161 C163 1.490(5) . ?
C160 H160 0.9500 . ?
C160 C159 1.378(5) . ?
C159 C158 1.379(5) . ?
C159 C164 1.493(5) . ?
C158 H158 0.9500 . ?
C174 H174 0.9500 . ?
C174 C175 1.383(5) . ?
C175 C176 1.380(6) . ?
C175 C180 1.487(5) . ?
C176 H176 0.9500 . ?
C180 F15 1.404(16) . ?
C180 F13 1.242(14) . ?
C180 F14A 1.334(7) . ?
C180 F13A 1.385(9) . ?
C180 F15A 1.298(9) . ?
C182 H182 0.9500 . ?
C182 C183 1.391(5) . ?
C183 C184 1.382(5) . ?
C183 C188 1.492(5) . ?
C184 H184 0.9500 . ?
C188 F16A 1.398(8) . ?
C188 F18A 1.304(9) . ?
C188 F17A 1.305(6) . ?
C171 F6 1.251(7) . ?
C171 F5 1.398(7) . ?
C171 F4 1.333(7) . ?
C171 F5A 1.221(12) . ?
C171 F4A 1.437(13) . ?
C171 F6A 1.388(13) . ?
C195 H19P 0.9900 . ?
C195 H19Q 0.9900 . ?
C195 C196 1.489(7) . ?
C196 H19R 0.9800 . ?
C196 H19S 0.9800 . ?
C196 H19T 0.9800 . ?
C190 H19A 0.9900 . ?
C190 H19B 0.9900 . ?
C191 H19C 0.9900 . ?
C191 H19D 0.9900 . ?
C191 C192 1.455(7) . ?
C192 H19E 0.9800 . ?
C192 H19F 0.9800 . ?
C192 H19G 0.9800 . ?
C18 H18D 0.9800 . ?
C18 H18E 0.9800 . ?
C18 H18F 0.9800 . ?
F3 C172 1.326(10) . ?
F1 C172 1.336(9) . ?
F2 C172 1.342(8) . ?
Tl2A Pt2A 2.738(4) . ?
Tl2A O2A 2.70(3) . ?
O2A C1A 1.380(19) . ?
O2A C1E 1.40(2) . ?
C1A H1AA 0.9900 . ?
C1A H1AB 0.9900 . ?
C1A C1B 1.56(2) . ?
C1B H1BA 0.9800 . ?
C1B H1BB 0.9800 . ?
C1B H1BC 0.9800 . ?
F44A C1C 1.337(16) . ?
F43A C1C 1.360(15) . ?
F45A C1C 1.364(17) . ?
F2A C1D 1.31(5) . ?
C1D F3A 1.29(3) . ?
C1D F1A 1.25(5) . ?
C1E H1EA 0.9900 . ?
C1E H1EB 0.9900 . ?
C1E C1F 1.54(2) . ?
C1F H1FA 0.9800 . ?
C1F H1FB 0.9800 . ?
C1F H1FC 0.9800 . ?
C78A H78D 0.9800 . ?
C78A H78E 0.9800 . ?
C78A H78F 0.9800 . ?
C78A C77A 1.563(15) . ?
C77A H77A 1.0000 . ?
C77A C79A 1.562(17) . ?
C77A C76A 1.513(15) . ?
C79A H79D 0.9800 . ?
C79A H79E 0.9800 . ?
C79A H79F 0.9800 . ?
C76A C71A 1.414(17) . ?
C76A C75A 1.419(15) . ?
C71A C72A 1.384(16) . ?
C72A C73A 1.402(15) . ?
C72A C80A 1.505(16) . ?
C73A H73A 0.9500 . ?
C73A C74A 1.385(15) . ?
C74A H74A 0.9500 . ?
C74A C75A 1.351(16) . ?
C75A H75A 0.9500 . ?
C80A H80A 1.0000 . ?
C80A C81A 1.48(2) . ?
C80A C82A 1.49(2) . ?
C81A H81D 0.9800 . ?
C81A H81E 0.9800 . ?
C81A H81F 0.9800 . ?
C82A H82D 0.9800 . ?
C82A H82E 0.9800 . ?
C82A H82F 0.9800 . ?
C94A H94D 0.9800 . ?
C94A H94E 0.9800 . ?
C94A H94F 0.9800 . ?
C93A H93D 0.9800 . ?
C93A H93E 0.9800 . ?
C93A H93F 0.9800 . ?
C1G H1GA 0.9900 . ?
C1G H1GB 0.9900 . ?
C1G C1H 1.516(18) . ?
C1H H1HA 0.9800 . ?
C1H H1HB 0.9800 . ?
C1H H1HC 0.9800 . ?
C60A H60D 0.9800 . ?
C60A H60E 0.9800 . ?
C60A H60F 0.9800 . ?
C61A H61D 0.9800 . ?
C61A H61E 0.9800 . ?
C61A H61F 0.9800 . ?
C49A H49D 0.9800 . ?
C49A H49E 0.9800 . ?
C49A H49F 0.9800 . ?
C48A H48D 0.9800 . ?
C48A H48E 0.9800 . ?
C48A H48F 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
C1 Pt1 Tl1 97.14(10) . . ?
C2 Pt1 Tl1 86.70(10) . . ?
C2 Pt1 C1 171.15(15) . . ?
C3 Pt2 Tl2 91.92(11) . . ?
C4 Pt2 Tl2 85.73(11) . . ?
C4 Pt2 C3 175.61(16) . . ?
O1 Tl1 Pt1 90.69(6) . . ?
Pt2 Tl2 O2 90.25(8) . . ?
C3 N1 C65 171.0(4) . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H19H C19 H19I 109.5 . . ?
H19H C19 H19J 109.5 . . ?
H19I C19 H19J 109.5 . . ?
C17 C19 H19H 109.5 . . ?
C17 C19 H19I 109.5 . . ?
C17 C19 H19J 109.5 . . ?
C58 C59 H59 108.9 . . ?
C58 C59 H59A 103.4 . . ?
C58 C59 C60 112.8(4) . . ?
C58 C59 C61 107.6(4) . . ?
C58 C59 C60A 104.4(11) . . ?
C60 C59 H59 108.9 . . ?
C60 C59 C61 109.5(5) . . ?
C61 C59 H59 108.9 . . ?
C60A C59 H59A 103.4 . . ?
C61A C59 H59A 103.4 . . ?
C61A C59 C58 122.3(14) . . ?
C61A C59 C60A 117.5(15) . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C62 C64 H64A 109.5 . . ?
C62 C64 H64B 109.5 . . ?
C62 C64 H64C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C50 C52 H52A 109.5 . . ?
C50 C52 H52B 109.5 . . ?
C50 C52 H52C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C80 C81 H81A 109.5 . . ?
C80 C81 H81B 109.5 . . ?
C80 C81 H81C 109.5 . . ?
H91A C91 H91B 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C89 C91 H91A 109.5 . . ?
C89 C91 H91B 109.5 . . ?
C89 C91 H91C 109.5 . . ?
H90A C90 H90B 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C89 C90 H90A 109.5 . . ?
C89 C90 H90B 109.5 . . ?
C89 C90 H90C 109.5 . . ?
H12A C123 H12B 109.5 . . ?
H12A C123 H12C 109.5 . . ?
H12B C123 H12C 109.5 . . ?
C122 C123 H12A 109.5 . . ?
C122 C123 H12B 109.5 . . ?
C122 C123 H12C 109.5 . . ?
H12D C124 H12E 109.5 . . ?
H12D C124 H12F 109.5 . . ?
H12E C124 H12F 109.5 . . ?
C122 C124 H12D 109.5 . . ?
C122 C124 H12E 109.5 . . ?
C122 C124 H12F 109.5 . . ?
H12G C121 H12H 109.5 . . ?
H12G C121 H12I 109.5 . . ?
H12H C121 H12I 109.5 . . ?
C119 C121 H12G 109.5 . . ?
C119 C121 H12H 109.5 . . ?
C119 C121 H12I 109.5 . . ?
H11A C111 H11B 109.5 . . ?
H11A C111 H11C 109.5 . . ?
H11B C111 H11C 109.5 . . ?
C110 C111 H11A 109.5 . . ?
C110 C111 H11B 109.5 . . ?
C110 C111 H11C 109.5 . . ?
H10A C109 H10B 109.5 . . ?
H10A C109 H10C 109.5 . . ?
H10B C109 H10C 109.5 . . ?
C107 C109 H10A 109.5 . . ?
C107 C109 H10B 109.5 . . ?
C107 C109 H10C 109.5 . . ?
H19K C193 H19L 109.5 . . ?
H19K C193 H19M 109.5 . . ?
H19L C193 H19M 109.5 . . ?
C194 C193 H19K 109.5 . . ?
C194 C193 H19L 109.5 . . ?
C194 C193 H19M 109.5 . . ?
H18A C189 H18B 109.5 . . ?
H18A C189 H18C 109.5 . . ?
H18B C189 H18C 109.5 . . ?
C190 C189 H18A 109.5 . . ?
C190 C189 H18B 109.5 . . ?
C190 C189 H18C 109.5 . . ?
C27 C26 H26 119.5 . . ?
C27 C26 C25 120.9(3) . . ?
C25 C26 H26 119.5 . . ?
C193 C194 H19N 110.0 . . ?
C193 C194 H19O 110.0 . . ?
H19N C194 H19O 108.3 . . ?
O1 C194 C193 108.6(3) . . ?
O1 C194 H19N 110.0 . . ?
O1 C194 H19O 110.0 . . ?
C190 O2 Tl2 126.6(3) . . ?
C190 O2 C191 117.8(5) . . ?
C191 O2 Tl2 115.6(4) . . ?
C4 N2 C95 171.4(4) . . ?
C194 O1 Tl1 127.7(2) . . ?
C194 O1 C195 113.3(4) . . ?
C194 O1 C1G 112.7(13) . . ?
C195 O1 Tl1 118.9(3) . . ?
C1G O1 Tl1 115.1(12) . . ?
F34 C140 F35 107.8(3) . . ?
F34 C140 F36 105.9(4) . . ?
F34 C140 C135 112.0(3) . . ?
F35 C140 F36 105.2(3) . . ?
F35 C140 C135 112.4(4) . . ?
F36 C140 C135 113.0(3) . . ?
C134 C135 C140 119.5(4) . . ?
C134 C135 C136 121.1(4) . . ?
C136 C135 C140 119.4(4) . . ?
C135 C134 H134 118.8 . . ?
C135 C134 C133 122.4(4) . . ?
C133 C134 H134 118.8 . . ?
C134 C133 B5 121.8(3) . . ?
C138 C133 C134 115.5(4) . . ?
C138 C133 B5 122.7(3) . . ?
C133 B5 C125 108.8(3) . . ?
C133 B5 C141 111.3(3) . . ?
C133 B5 C149 108.1(3) . . ?
C141 B5 C125 109.1(3) . . ?
C149 B5 C125 109.2(3) . . ?
C149 B5 C141 110.3(3) . . ?
C130 C125 B5 123.7(3) . . ?
C126 C125 B5 120.8(3) . . ?
C126 C125 C130 115.4(3) . . ?
C125 C130 H130 118.9 . . ?
C129 C130 C125 122.3(3) . . ?
C129 C130 H130 118.9 . . ?
C130 C129 C131 120.3(4) . . ?
C130 C129 C128 121.3(4) . . ?
C128 C129 C131 118.3(4) . . ?
F26 C131 C129 111.3(4) . . ?
F27 C131 F26 103.2(5) . . ?
F27 C131 C129 113.7(4) . . ?
F25 C131 F26 108.2(5) . . ?
F25 C131 F27 106.5(5) . . ?
F25 C131 C129 113.4(4) . . ?
F27A C131 C129 111.8(6) . . ?
F27A C131 F25A 100.1(8) . . ?
F25A C131 C129 113.2(5) . . ?
F26A C131 C129 116.8(6) . . ?
F26A C131 F27A 106.8(9) . . ?
F26A C131 F25A 106.7(9) . . ?
F37 C147 F38 105.6(5) . . ?
F37 C147 F39 105.2(5) . . ?
F37 C147 C145 115.6(4) . . ?
F38 C147 C145 114.0(4) . . ?
F39 C147 F38 103.2(5) . . ?
F39 C147 C145 112.0(4) . . ?
F39A C147 C145 109.8(6) . . ?
F37A C147 C145 107.5(7) . . ?
F37A C147 F39A 99.8(10) . . ?
F38A C147 C145 115.4(7) . . ?
F38A C147 F39A 106.3(10) . . ?
F38A C147 F37A 116.9(11) . . ?
C144 C145 C147 119.6(3) . . ?
C144 C145 C146 120.5(4) . . ?
C146 C145 C147 120.0(4) . . ?
C145 C144 H144 120.6 . . ?
C145 C144 C143 118.8(3) . . ?
C143 C144 H144 120.6 . . ?
C144 C143 C142 120.2(4) . . ?
C144 C143 C148 120.1(3) . . ?
C142 C143 C148 119.7(4) . . ?
C143 C142 H142 118.8 . . ?
C141 C142 C143 122.5(4) . . ?
C141 C142 H142 118.8 . . ?
C142 C141 B5 120.5(3) . . ?
C142 C141 C146 115.9(3) . . ?
C146 C141 B5 123.5(3) . . ?
C145 C146 C141 122.2(4) . . ?
C145 C146 H146 118.9 . . ?
C141 C146 H146 118.9 . . ?
C133 C138 H138 118.6 . . ?
C137 C138 C133 122.8(3) . . ?
C137 C138 H138 118.6 . . ?
C138 C137 C136 119.8(4) . . ?
C138 C137 C139 119.2(3) . . ?
C136 C137 C139 120.9(4) . . ?
C135 C136 C137 118.3(4) . . ?
C135 C136 H136 120.8 . . ?
C137 C136 H136 120.8 . . ?
F33 C139 F32 105.0(4) . . ?
F33 C139 F31 106.3(4) . . ?
F33 C139 C137 114.4(4) . . ?
F32 C139 C137 112.5(4) . . ?
F31 C139 F32 103.8(4) . . ?
F31 C139 C137 113.9(4) . . ?
C154 C149 B5 120.6(3) . . ?
C150 C149 B5 123.2(3) . . ?
C150 C149 C154 115.7(4) . . ?
C149 C154 H154 118.8 . . ?
C153 C154 C149 122.4(4) . . ?
C153 C154 H154 118.8 . . ?
C154 C153 C155 118.9(4) . . ?
C152 C153 C154 120.4(4) . . ?
C152 C153 C155 120.8(4) . . ?
F46 C155 C153 113.1(7) . . ?
F48 C155 F46 105.1(10) . . ?
F48 C155 F47 106.4(8) . . ?
F48 C155 C153 113.9(9) . . ?
F47 C155 F46 104.9(8) . . ?
F47 C155 C153 112.6(8) . . ?
F46A C155 C153 110.9(7) . . ?
F46A C155 F48A 109.5(10) . . ?
F46A C155 F47A 108.2(8) . . ?
F48A C155 C153 111.4(8) . . ?
F48A C155 F47A 105.1(7) . . ?
F47A C155 C153 111.6(8) . . ?
C153 C152 H152 120.6 . . ?
C153 C152 C151 118.8(4) . . ?
C151 C152 H152 120.6 . . ?
C152 C151 C150 120.5(4) . . ?
C152 C151 C156 123.9(5) . . ?
C150 C151 C156 115.5(5) . . ?
C1C C151 C152 109.7(7) . . ?
C1C C151 C150 128.7(7) . . ?
C149 C150 H150 118.9 . . ?
C151 C150 C149 122.2(4) . . ?
C151 C150 H150 118.9 . . ?
F43 C156 F45 105.6(8) . . ?
F43 C156 C151 116.7(7) . . ?
F45 C156 C151 108.2(7) . . ?
F44 C156 F43 106.4(8) . . ?
F44 C156 F45 106.4(7) . . ?
F44 C156 C151 112.9(7) . . ?
C125 C126 H126 118.7 . . ?
C127 C126 C125 122.6(3) . . ?
C127 C126 H126 118.7 . . ?
C126 C127 C132 118.9(3) . . ?
C128 C127 C126 121.0(3) . . ?
C128 C127 C132 120.1(3) . . ?
C129 C128 H128 121.3 . . ?
C127 C128 C129 117.4(3) . . ?
C127 C128 H128 121.3 . . ?
F28 C132 F29 104.1(3) . . ?
F28 C132 C127 112.1(4) . . ?
F30 C132 F28 108.2(3) . . ?
F30 C132 F29 105.3(4) . . ?
F30 C132 C127 113.5(3) . . ?
F29 C132 C127 113.0(3) . . ?
F40 C148 F41 109.7(6) . . ?
F40 C148 C143 116.1(6) . . ?
F40 C148 F42 103.1(6) . . ?
F41 C148 C143 115.2(4) . . ?
F41 C148 F42 100.7(4) . . ?
F42 C148 C143 110.2(4) . . ?
F40A C148 C143 108.9(11) . . ?
F40A C148 F41A 94.2(10) . . ?
F42A C148 C143 119.7(8) . . ?
F42A C148 F40A 115.0(14) . . ?
F42A C148 F41A 109.8(9) . . ?
F41A C148 C143 105.9(5) . . ?
N42 C1 Pt1 173.4(3) . . ?
C1 N42 C5 171.2(4) . . ?
C10 C5 N42 118.4(3) . . ?
C10 C5 C6 124.0(3) . . ?
C6 C5 N42 117.6(3) . . ?
C5 C10 C11 121.4(3) . . ?
C9 C10 C5 116.4(3) . . ?
C9 C10 C11 122.1(3) . . ?
C12 C11 C10 121.5(3) . . ?
C12 C11 C16 120.9(3) . . ?
C16 C11 C10 117.6(3) . . ?
C11 C12 C20 122.7(3) . . ?
C13 C12 C11 118.3(4) . . ?
C13 C12 C20 119.0(3) . . ?
C22 C20 H20 107.9 . . ?
C21 C20 C22 110.0(3) . . ?
C21 C20 H20 107.9 . . ?
C12 C20 C22 111.9(3) . . ?
C12 C20 C21 111.0(3) . . ?
C12 C20 H20 107.9 . . ?
C12 C13 H13 119.3 . . ?
C14 C13 C12 121.3(4) . . ?
C14 C13 H13 119.3 . . ?
C13 C14 H14 120.0 . . ?
C13 C14 C15 120.0(4) . . ?
C15 C14 H14 120.0 . . ?
C14 C15 H15 119.3 . . ?
C14 C15 C16 121.3(4) . . ?
C16 C15 H15 119.3 . . ?
C11 C16 C17 122.3(3) . . ?
C15 C16 C11 118.2(3) . . ?
C15 C16 C17 119.5(4) . . ?
C19 C17 H17 107.7 . . ?
C19 C17 C18 111.1(4) . . ?
C16 C17 C19 112.0(3) . . ?
C16 C17 H17 107.7 . . ?
C16 C17 C18 110.5(4) . . ?
C18 C17 H17 107.7 . . ?
C10 C9 H9 119.4 . . ?
C8 C9 C10 121.1(4) . . ?
C8 C9 H9 119.4 . . ?
C9 C8 H8 119.4 . . ?
C9 C8 C7 121.2(4) . . ?
C7 C8 H8 119.4 . . ?
C8 C7 H7 119.9 . . ?
C8 C7 C6 120.3(4) . . ?
C6 C7 H7 119.9 . . ?
C5 C6 C53 119.1(3) . . ?
C7 C6 C5 117.1(3) . . ?
C7 C6 C53 123.8(3) . . ?
C54 C53 C6 119.7(3) . . ?
C58 C53 C6 119.3(3) . . ?
C58 C53 C54 120.9(3) . . ?
C53 C54 C62 121.7(3) . . ?
C55 C54 C53 118.2(4) . . ?
C55 C54 C62 120.1(3) . . ?
C54 C55 H55 119.3 . . ?
C56 C55 C54 121.5(4) . . ?
C56 C55 H55 119.3 . . ?
C55 C56 H56 120.1 . . ?
C55 C56 C57 119.7(4) . . ?
C57 C56 H56 120.1 . . ?
C56 C57 H57 119.3 . . ?
C56 C57 C58 121.3(4) . . ?
C58 C57 H57 119.3 . . ?
C53 C58 C59 122.0(4) . . ?
C57 C58 C59 119.6(4) . . ?
C57 C58 C53 118.4(3) . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C59 C61 H61A 109.5 . . ?
C59 C61 H61B 109.5 . . ?
C59 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C64 C62 H62 107.7 . . ?
C64 C62 C63 110.9(4) . . ?
C54 C62 C64 111.3(3) . . ?
C54 C62 H62 107.7 . . ?
C54 C62 C63 111.5(4) . . ?
C63 C62 H62 107.7 . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
N68 C2 Pt1 173.8(3) . . ?
C2 N68 C23 169.9(3) . . ?
N68 C23 C28 118.4(3) . . ?
N68 C23 C24 117.9(3) . . ?
C28 C23 C24 123.6(3) . . ?
C23 C28 C29 121.8(3) . . ?
C27 C28 C23 116.4(3) . . ?
C27 C28 C29 121.8(3) . . ?
C30 C29 C28 119.4(3) . . ?
C34 C29 C28 119.3(3) . . ?
C34 C29 C30 121.2(3) . . ?
C29 C30 C38 121.8(3) . . ?
C31 C30 C29 118.1(4) . . ?
C31 C30 C38 120.0(4) . . ?
C30 C31 H31 119.2 . . ?
C32 C31 C30 121.5(4) . . ?
C32 C31 H31 119.2 . . ?
C31 C32 H32 120.0 . . ?
C31 C32 C33 120.0(4) . . ?
C33 C32 H32 120.0 . . ?
C32 C33 H33 119.3 . . ?
C32 C33 C34 121.3(4) . . ?
C34 C33 H33 119.3 . . ?
C29 C34 C35 122.2(3) . . ?
C33 C34 C29 117.8(4) . . ?
C33 C34 C35 120.0(4) . . ?
C36 C35 H35 107.3 . . ?
C36 C35 C37 111.1(4) . . ?
C34 C35 C36 111.6(3) . . ?
C34 C35 H35 107.3 . . ?
C34 C35 C37 112.0(4) . . ?
C37 C35 H35 107.3 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C40 C38 H38 107.7 . . ?
C39 C38 C40 110.3(3) . . ?
C39 C38 C30 113.7(3) . . ?
C39 C38 H38 107.7 . . ?
C30 C38 C40 109.4(3) . . ?
C30 C38 H38 107.7 . . ?
C26 C27 C28 121.3(3) . . ?
C26 C27 H27 119.3 . . ?
C28 C27 H27 119.3 . . ?
C26 C25 H25 119.7 . . ?
C26 C25 C24 120.7(3) . . ?
C24 C25 H25 119.7 . . ?
C23 C24 C41 121.7(3) . . ?
C25 C24 C23 117.1(3) . . ?
C25 C24 C41 121.2(3) . . ?
C46 C41 C24 119.8(3) . . ?
C46 C41 C42 121.7(3) . . ?
C42 C41 C24 118.5(3) . . ?
C41 C46 C47 121.7(4) . . ?
C41 C46 C45 117.0(4) . . ?
C45 C46 C47 121.3(4) . . ?
C46 C47 H47 102.0 . . ?
C46 C47 H47A 110.1 . . ?
C46 C47 C49 119.7(11) . . ?
C46 C47 C48 126.1(12) . . ?
C46 C47 C49A 108.3(6) . . ?
C46 C47 C48A 106.0(6) . . ?
C49 C47 H47 102.0 . . ?
C48 C47 H47 102.0 . . ?
C48 C47 C49 101.2(15) . . ?
C49A C47 H47A 110.1 . . ?
C49A C47 C48A 112.1(6) . . ?
C48A C47 H47A 110.1 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C46 C45 H45 119.7 . . ?
C44 C45 C46 120.7(5) . . ?
C44 C45 H45 119.7 . . ?
C45 C44 H44 119.2 . . ?
C43 C44 C45 121.6(4) . . ?
C43 C44 H44 119.2 . . ?
C44 C43 H43 119.9 . . ?
C44 C43 C42 120.2(5) . . ?
C42 C43 H43 119.9 . . ?
C41 C42 C50 121.9(3) . . ?
C43 C42 C41 118.8(4) . . ?
C43 C42 C50 119.3(4) . . ?
C52 C50 H50 107.4 . . ?
C51 C50 C52 109.9(3) . . ?
C51 C50 H50 107.4 . . ?
C42 C50 C52 114.2(4) . . ?
C42 C50 C51 110.2(3) . . ?
C42 C50 H50 107.4 . . ?
N1 C3 Pt2 176.2(4) . . ?
N1 C3 Pt2A 171.6(4) . . ?
C66 C65 N1 117.7(3) . . ?
C70 C65 N1 118.7(3) . . ?
C70 C65 C66 123.6(3) . . ?
C65 C66 C83 121.7(3) . . ?
C67 C66 C65 116.9(4) . . ?
C67 C66 C83 121.4(3) . . ?
C66 C67 H67 119.4 . . ?
C68 C67 C66 121.1(4) . . ?
C68 C67 H67 119.4 . . ?
C67 C68 H68 119.7 . . ?
C69 C68 C67 120.6(4) . . ?
C69 C68 H68 119.7 . . ?
C68 C69 H69 119.5 . . ?
C68 C69 C70 121.0(4) . . ?
C70 C69 H69 119.5 . . ?
C65 C70 C69 116.8(4) . . ?
C65 C70 C71 122.2(7) . . ?
C65 C70 C71A 123.3(6) . . ?
C69 C70 C71 120.8(7) . . ?
C69 C70 C71A 119.0(7) . . ?
C72 C71 C70 114.8(11) . . ?
C72 C71 C76 123.3(12) . . ?
C76 C71 C70 121.8(10) . . ?
C71 C72 C80 123.1(12) . . ?
C71 C72 C73 117.5(10) . . ?
C73 C72 C80 119.4(12) . . ?
C81 C80 H80 105.6 . . ?
C72 C80 C81 110.9(11) . . ?
C72 C80 H80 105.6 . . ?
C72 C80 C82 111.5(12) . . ?
C82 C80 C81 116.7(14) . . ?
C82 C80 H80 105.6 . . ?
C80 C82 H82A 109.5 . . ?
C80 C82 H82B 109.5 . . ?
C80 C82 H82C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C72 C73 H73 120.3 . . ?
C74 C73 C72 119.4(12) . . ?
C74 C73 H73 120.3 . . ?
C73 C74 H74 119.6 . . ?
C75 C74 C73 120.9(11) . . ?
C75 C74 H74 119.6 . . ?
C74 C75 H75 118.8 . . ?
C74 C75 C76 122.4(12) . . ?
C76 C75 H75 118.8 . . ?
C71 C76 C77 122.8(11) . . ?
C75 C76 C71 116.5(13) . . ?
C75 C76 C77 120.7(12) . . ?
C76 C77 H77 107.8 . . ?
C78 C77 C76 110.4(10) . . ?
C78 C77 H77 107.8 . . ?
C79 C77 C76 113.0(11) . . ?
C79 C77 H77 107.8 . . ?
C79 C77 C78 109.7(13) . . ?
C77 C78 H78A 109.5 . . ?
C77 C78 H78B 109.5 . . ?
C77 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C77 C79 H79A 109.5 . . ?
C77 C79 H79B 109.5 . . ?
C77 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C84 C83 C66 119.5(4) . . ?
C84 C83 C88 121.3(4) . . ?
C88 C83 C66 119.2(4) . . ?
C83 C84 C92 121.5(4) . . ?
C85 C84 C83 118.0(4) . . ?
C85 C84 C92 120.5(4) . . ?
C84 C92 H92 109.2 . . ?
C84 C92 H92A 106.0 . . ?
C84 C92 C93 111.0(7) . . ?
C84 C92 C94 108.8(11) . . ?
C84 C92 C93A 110.1(8) . . ?
C93 C92 H92 109.2 . . ?
C93 C92 C94 109.5(10) . . ?
C94 C92 H92 109.2 . . ?
C94A C92 C84 116.2(13) . . ?
C94A C92 H92A 106.0 . . ?
C94A C92 C93A 111.7(11) . . ?
C93A C92 H92A 106.0 . . ?
C92 C93 H93A 109.5 . . ?
C92 C93 H93B 109.5 . . ?
C92 C93 H93C 109.5 . . ?
H93A C93 H93B 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C92 C94 H94A 109.5 . . ?
C92 C94 H94B 109.5 . . ?
C92 C94 H94C 109.5 . . ?
H94A C94 H94B 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C84 C85 H85 119.4 . . ?
C86 C85 C84 121.2(5) . . ?
C86 C85 H85 119.4 . . ?
C85 C86 H86 119.9 . . ?
C87 C86 C85 120.2(5) . . ?
C87 C86 H86 119.9 . . ?
C86 C87 H87 119.2 . . ?
C86 C87 C88 121.6(5) . . ?
C88 C87 H87 119.2 . . ?
C83 C88 C89 122.2(4) . . ?
C87 C88 C83 117.6(5) . . ?
C87 C88 C89 120.1(4) . . ?
C91 C89 H89 107.7 . . ?
C90 C89 C91 110.8(4) . . ?
C90 C89 H89 107.7 . . ?
C88 C89 C91 110.1(4) . . ?
C88 C89 C90 112.6(4) . . ?
C88 C89 H89 107.7 . . ?
N2 C4 Pt2 175.5(3) . . ?
N2 C4 Pt2A 172.2(3) . . ?
N2 C95 C100 117.5(3) . . ?
C96 C95 N2 120.3(3) . . ?
C96 C95 C100 122.2(3) . . ?
C95 C96 C113 121.3(3) . . ?
C95 C96 C97 116.6(4) . . ?
C97 C96 C113 122.1(3) . . ?
C114 C113 C96 119.5(3) . . ?
C118 C113 C96 119.2(4) . . ?
C118 C113 C114 121.2(4) . . ?
C113 C114 C122 122.1(4) . . ?
C115 C114 C113 117.8(4) . . ?
C115 C114 C122 120.0(4) . . ?
C123 C122 H122 106.7 . . ?
C124 C122 C123 110.0(4) . . ?
C124 C122 H122 106.7 . . ?
C114 C122 C123 114.7(4) . . ?
C114 C122 C124 111.6(4) . . ?
C114 C122 H122 106.7 . . ?
C114 C115 H115 119.3 . . ?
C116 C115 C114 121.3(4) . . ?
C116 C115 H115 119.3 . . ?
C115 C116 H116 119.8 . . ?
C117 C116 C115 120.4(4) . . ?
C117 C116 H116 119.8 . . ?
C116 C117 H117 119.3 . . ?
C116 C117 C118 121.3(4) . . ?
C118 C117 H117 119.3 . . ?
C113 C118 C119 123.4(4) . . ?
C117 C118 C113 117.8(4) . . ?
C117 C118 C119 118.8(4) . . ?
C121 C119 C118 112.0(4) . . ?
C121 C119 H119 107.6 . . ?
C121 C119 C120 110.6(4) . . ?
C118 C119 H119 107.6 . . ?
C120 C119 C118 111.2(3) . . ?
C120 C119 H119 107.6 . . ?
C119 C120 H12J 109.5 . . ?
C119 C120 H12K 109.5 . . ?
C119 C120 H12L 109.5 . . ?
H12J C120 H12K 109.5 . . ?
H12J C120 H12L 109.5 . . ?
H12K C120 H12L 109.5 . . ?
C96 C97 H97 118.6 . . ?
C98 C97 C96 122.8(4) . . ?
C98 C97 H97 118.6 . . ?
C97 C98 H98 119.9 . . ?
C97 C98 C99 120.2(4) . . ?
C99 C98 H98 119.9 . . ?
C98 C99 H99 119.9 . . ?
C100 C99 C98 120.3(4) . . ?
C100 C99 H99 119.9 . . ?
C95 C100 C101 120.2(3) . . ?
C99 C100 C95 117.9(4) . . ?
C99 C100 C101 121.9(4) . . ?
C106 C101 C100 118.9(4) . . ?
C102 C101 C100 118.5(4) . . ?
C102 C101 C106 122.6(4) . . ?
C101 C106 C107 123.0(4) . . ?
C105 C106 C101 117.0(4) . . ?
C105 C106 C107 120.1(4) . . ?
C106 C105 H105 119.2 . . ?
C104 C105 C106 121.5(5) . . ?
C104 C105 H105 119.2 . . ?
C105 C104 H104 119.6 . . ?
C103 C104 C105 120.8(4) . . ?
C103 C104 H104 119.6 . . ?
C104 C103 H103 119.7 . . ?
C104 C103 C102 120.5(5) . . ?
C102 C103 H103 119.7 . . ?
C101 C102 C110 121.5(4) . . ?
C103 C102 C101 117.6(5) . . ?
C103 C102 C110 120.9(4) . . ?
C111 C110 H110 107.7 . . ?
C102 C110 C111 110.4(5) . . ?
C102 C110 H110 107.7 . . ?
C112 C110 C111 111.0(5) . . ?
C112 C110 C102 112.2(4) . . ?
C112 C110 H110 107.7 . . ?
C110 C112 H11D 109.5 . . ?
C110 C112 H11E 109.5 . . ?
C110 C112 H11F 109.5 . . ?
H11D C112 H11E 109.5 . . ?
H11D C112 H11F 109.5 . . ?
H11E C112 H11F 109.5 . . ?
C109 C107 H107 108.0 . . ?
C106 C107 C109 106.5(5) . . ?
C106 C107 H107 108.0 . . ?
C106 C107 C108 114.7(4) . . ?
C108 C107 C109 111.3(4) . . ?
C108 C107 H107 108.0 . . ?
C107 C108 H10D 109.5 . . ?
C107 C108 H10E 109.5 . . ?
C107 C108 H10F 109.5 . . ?
H10D C108 H10E 109.5 . . ?
H10D C108 H10F 109.5 . . ?
H10E C108 H10F 109.5 . . ?
F10 C179 F11 104.4(6) . . ?
F10 C179 C177 111.5(5) . . ?
F11 C179 C177 110.1(5) . . ?
F12 C179 F10 103.4(6) . . ?
F12 C179 F11 108.0(6) . . ?
F12 C179 C177 118.3(5) . . ?
F12A C179 C177 109.6(7) . . ?
F12A C179 F10A 106.6(7) . . ?
F10A C179 C177 108.2(6) . . ?
F11A C179 C177 118.2(5) . . ?
F11A C179 F12A 114.1(9) . . ?
F11A C179 F10A 98.8(7) . . ?
C178 C177 C179 120.6(3) . . ?
C176 C177 C179 118.5(3) . . ?
C176 C177 C178 120.9(3) . . ?
C177 C178 H178 118.8 . . ?
C177 C178 C173 122.4(3) . . ?
C173 C178 H178 118.8 . . ?
C178 C173 B2 122.9(3) . . ?
C174 C173 C178 115.5(3) . . ?
C174 C173 B2 121.3(3) . . ?
C186 C181 C182 115.0(3) . . ?
C186 C181 B2 121.0(3) . . ?
C182 C181 B2 124.0(3) . . ?
C181 C186 H186 118.3 . . ?
C185 C186 C181 123.4(3) . . ?
C185 C186 H186 118.3 . . ?
C186 C185 C187 119.4(3) . . ?
C186 C185 C184 120.5(3) . . ?
C184 C185 C187 119.9(3) . . ?
F21 C187 C185 108.2(7) . . ?
F20 C187 F21 111.1(10) . . ?
F20 C187 F19 106.8(9) . . ?
F20 C187 C185 117.5(9) . . ?
F19 C187 F21 98.3(7) . . ?
F19 C187 C185 113.3(5) . . ?
F19A C187 C185 109.5(4) . . ?
F20A C187 C185 113.9(4) . . ?
F20A C187 F19A 104.7(4) . . ?
F21A C187 C185 116.0(4) . . ?
F21A C187 F19A 104.3(4) . . ?
F21A C187 F20A 107.5(5) . . ?
C168 C167 C172 120.8(5) . . ?
C168 C167 C1D 114.3(15) . . ?
C166 C167 C168 120.8(3) . . ?
C166 C167 C172 118.3(5) . . ?
C166 C167 C1D 123.9(16) . . ?
C167 C168 H168 120.9 . . ?
C169 C168 C167 118.2(3) . . ?
C169 C168 H168 120.9 . . ?
C168 C169 C170 120.9(3) . . ?
C168 C169 C171 118.8(3) . . ?
C170 C169 C171 120.3(3) . . ?
C169 C170 H170 118.7 . . ?
C169 C170 C165 122.5(3) . . ?
C165 C170 H170 118.7 . . ?
C170 C165 B2 123.3(3) . . ?
C166 C165 C170 115.2(3) . . ?
C166 C165 B2 121.4(3) . . ?
C167 C166 C165 122.3(3) . . ?
C167 C166 H166 118.8 . . ?
C165 C166 H166 118.8 . . ?
C162 C157 C158 114.9(3) . . ?
C162 C157 B2 125.7(3) . . ?
C158 C157 B2 119.3(3) . . ?
C157 C162 H162 118.8 . . ?
C161 C162 C157 122.4(3) . . ?
C161 C162 H162 118.8 . . ?
C162 C161 C163 121.4(3) . . ?
C160 C161 C162 121.0(3) . . ?
C160 C161 C163 117.5(3) . . ?
C161 C160 H160 121.1 . . ?
C159 C160 C161 117.8(3) . . ?
C159 C160 H160 121.1 . . ?
C160 C159 C158 120.8(3) . . ?
C160 C159 C164 121.1(3) . . ?
C158 C159 C164 118.1(3) . . ?
C157 C158 H158 118.5 . . ?
C159 C158 C157 123.0(3) . . ?
C159 C158 H158 118.5 . . ?
F8 C164 C159 112.6(3) . . ?
F7 C164 F8 107.2(3) . . ?
F7 C164 C159 112.5(3) . . ?
F9 C164 F8 106.5(3) . . ?
F9 C164 F7 106.5(3) . . ?
F9 C164 C159 111.2(3) . . ?
F22 C163 F24 107.0(3) . . ?
F22 C163 F23 105.3(3) . . ?
F22 C163 C161 112.5(3) . . ?
F24 C163 F23 105.4(3) . . ?
F24 C163 C161 113.4(3) . . ?
F23 C163 C161 112.6(3) . . ?
C173 C174 H174 118.8 . . ?
C175 C174 C173 122.4(4) . . ?
C175 C174 H174 118.8 . . ?
C174 C175 C180 118.8(4) . . ?
C176 C175 C174 121.1(3) . . ?
C176 C175 C180 120.1(4) . . ?
C177 C176 H176 121.2 . . ?
C175 C176 C177 117.7(3) . . ?
C175 C176 H176 121.2 . . ?
F14 C180 C175 109.9(6) . . ?
F14 C180 F15 100.5(9) . . ?
F15 C180 C175 109.6(9) . . ?
F13 C180 F14 110.2(9) . . ?
F13 C180 C175 118.3(8) . . ?
F13 C180 F15 106.8(12) . . ?
F14A C180 C175 113.9(4) . . ?
F14A C180 F13A 101.6(5) . . ?
F13A C180 C175 109.9(5) . . ?
F15A C180 C175 115.7(6) . . ?
F15A C180 F14A 110.1(6) . . ?
F15A C180 F13A 104.4(7) . . ?
C181 C182 H182 119.0 . . ?
C183 C182 C181 122.1(3) . . ?
C183 C182 H182 119.0 . . ?
C182 C183 C188 120.3(3) . . ?
C184 C183 C182 120.7(3) . . ?
C184 C183 C188 119.0(3) . . ?
C185 C184 H184 120.9 . . ?
C183 C184 C185 118.2(3) . . ?
C183 C184 H184 120.9 . . ?
F16 C188 F18 106.1(10) . . ?
F16 C188 F17 109.8(7) . . ?
F16 C188 C183 116.3(7) . . ?
F18 C188 C183 110.7(8) . . ?
F17 C188 F18 101.7(8) . . ?
F17 C188 C183 111.3(5) . . ?
F16A C188 C183 110.7(5) . . ?
F18A C188 C183 113.0(6) . . ?
F18A C188 F16A 104.6(6) . . ?
F18A C188 F17A 110.3(6) . . ?
F17A C188 C183 115.1(4) . . ?
F17A C188 F16A 102.1(5) . . ?
F6 C171 C169 117.7(4) . . ?
F6 C171 F5 107.3(5) . . ?
F6 C171 F4 110.1(5) . . ?
F5 C171 C169 110.3(4) . . ?
F4 C171 C169 111.6(4) . . ?
F4 C171 F5 97.9(4) . . ?
F5A C171 C169 118.4(7) . . ?
F5A C171 F4A 109.3(10) . . ?
F5A C171 F6A 110.1(10) . . ?
F4A C171 C169 109.2(5) . . ?
F6A C171 C169 109.1(6) . . ?
F6A C171 F4A 99.0(8) . . ?
O1 C195 H19P 109.6 . . ?
O1 C195 H19Q 109.6 . . ?
O1 C195 C196 110.3(5) . . ?
H19P C195 H19Q 108.1 . . ?
C196 C195 H19P 109.6 . . ?
C196 C195 H19Q 109.6 . . ?
C195 C196 H19R 109.5 . . ?
C195 C196 H19S 109.5 . . ?
C195 C196 H19T 109.5 . . ?
H19R C196 H19S 109.5 . . ?
H19R C196 H19T 109.5 . . ?
H19S C196 H19T 109.5 . . ?
C189 C190 H19A 109.6 . . ?
C189 C190 H19B 109.6 . . ?
O2 C190 C189 110.1(5) . . ?
O2 C190 H19A 109.6 . . ?
O2 C190 H19B 109.6 . . ?
H19A C190 H19B 108.2 . . ?
O2 C191 H19C 110.0 . . ?
O2 C191 H19D 110.0 . . ?
O2 C191 C192 108.2(6) . . ?
H19C C191 H19D 108.4 . . ?
C192 C191 H19C 110.0 . . ?
C192 C191 H19D 110.0 . . ?
C191 C192 H19E 109.5 . . ?
C191 C192 H19F 109.5 . . ?
C191 C192 H19G 109.5 . . ?
H19E C192 H19F 109.5 . . ?
H19E C192 H19G 109.5 . . ?
H19F C192 H19G 109.5 . . ?
C17 C18 H18D 109.5 . . ?
C17 C18 H18E 109.5 . . ?
C17 C18 H18F 109.5 . . ?
H18D C18 H18E 109.5 . . ?
H18D C18 H18F 109.5 . . ?
H18E C18 H18F 109.5 . . ?
C173 B2 C181 112.7(3) . . ?
C173 B2 C165 113.0(3) . . ?
C173 B2 C157 104.7(3) . . ?
C181 B2 C165 105.5(3) . . ?
C157 B2 C181 111.5(3) . . ?
C157 B2 C165 109.5(3) . . ?
F3 C172 C167 112.5(7) . . ?
F3 C172 F1 107.8(5) . . ?
F3 C172 F2 104.0(7) . . ?
F1 C172 C167 114.2(7) . . ?
F1 C172 F2 103.3(7) . . ?
F2 C172 C167 114.1(5) . . ?
O2A Tl2A Pt2A 88.6(5) . . ?
C3 Pt2A C4 164.1(3) . . ?
C3 Pt2A Tl2A 95.42(16) . . ?
C4 Pt2A Tl2A 95.80(18) . . ?
C1A O2A Tl2A 123(2) . . ?
C1A O2A C1E 96(3) . . ?
C1E O2A Tl2A 122(3) . . ?
O2A C1A H1AA 106.5 . . ?
O2A C1A H1AB 106.5 . . ?
O2A C1A C1B 123(4) . . ?
H1AA C1A H1AB 106.5 . . ?
C1B C1A H1AA 106.5 . . ?
C1B C1A H1AB 106.5 . . ?
C1A C1B H1BA 109.5 . . ?
C1A C1B H1BB 109.5 . . ?
C1A C1B H1BC 109.5 . . ?
H1BA C1B H1BB 109.5 . . ?
H1BA C1B H1BC 109.5 . . ?
H1BB C1B H1BC 109.5 . . ?
F44A C1C C151 118.1(12) . . ?
F44A C1C F43A 104.5(11) . . ?
F44A C1C F45A 105.8(12) . . ?
F43A C1C C151 106.5(11) . . ?
F43A C1C F45A 103.7(12) . . ?
F45A C1C C151 116.7(11) . . ?
F2A C1D C167 109(3) . . ?
F3A C1D C167 117(3) . . ?
F3A C1D F2A 107(3) . . ?
F1A C1D C167 105(3) . . ?
F1A C1D F2A 108(3) . . ?
F1A C1D F3A 111(3) . . ?
O2A C1E H1EA 112.4 . . ?
O2A C1E H1EB 112.4 . . ?
O2A C1E C1F 97(3) . . ?
H1EA C1E H1EB 110.0 . . ?
C1F C1E H1EA 112.4 . . ?
C1F C1E H1EB 112.4 . . ?
C1E C1F H1FA 109.5 . . ?
C1E C1F H1FB 109.5 . . ?
C1E C1F H1FC 109.5 . . ?
H1FA C1F H1FB 109.5 . . ?
H1FA C1F H1FC 109.5 . . ?
H1FB C1F H1FC 109.5 . . ?
H78D C78A H78E 109.5 . . ?
H78D C78A H78F 109.5 . . ?
H78E C78A H78F 109.5 . . ?
C77A C78A H78D 109.5 . . ?
C77A C78A H78E 109.5 . . ?
C77A C78A H78F 109.5 . . ?
C78A C77A H77A 107.7 . . ?
C79A C77A C78A 109.1(11) . . ?
C79A C77A H77A 107.7 . . ?
C76A C77A C78A 111.1(9) . . ?
C76A C77A H77A 107.7 . . ?
C76A C77A C79A 113.4(10) . . ?
C77A C79A H79D 109.5 . . ?
C77A C79A H79E 109.5 . . ?
C77A C79A H79F 109.5 . . ?
H79D C79A H79E 109.5 . . ?
H79D C79A H79F 109.5 . . ?
H79E C79A H79F 109.5 . . ?
C71A C76A C77A 122.9(10) . . ?
C71A C76A C75A 118.1(11) . . ?
C75A C76A C77A 119.0(10) . . ?
C76A C71A C70 116.5(10) . . ?
C72A C71A C70 122.2(10) . . ?
C72A C71A C76A 121.3(12) . . ?
C71A C72A C73A 118.4(11) . . ?
C71A C72A C80A 121.9(12) . . ?
C73A C72A C80A 119.7(11) . . ?
C72A C73A H73A 119.8 . . ?
C74A C73A C72A 120.4(10) . . ?
C74A C73A H73A 119.8 . . ?
C73A C74A H74A 119.2 . . ?
C75A C74A C73A 121.6(10) . . ?
C75A C74A H74A 119.2 . . ?
C76A C75A H75A 120.0 . . ?
C74A C75A C76A 120.0(10) . . ?
C74A C75A H75A 120.0 . . ?
C72A C80A H80A 108.8 . . ?
C81A C80A C72A 112.2(12) . . ?
C81A C80A H80A 108.8 . . ?
C81A C80A C82A 105.9(15) . . ?
C82A C80A C72A 112.1(13) . . ?
C82A C80A H80A 108.8 . . ?
C80A C81A H81D 109.5 . . ?
C80A C81A H81E 109.5 . . ?
C80A C81A H81F 109.5 . . ?
H81D C81A H81E 109.5 . . ?
H81D C81A H81F 109.5 . . ?
H81E C81A H81F 109.5 . . ?
C80A C82A H82D 109.5 . . ?
C80A C82A H82E 109.5 . . ?
C80A C82A H82F 109.5 . . ?
H82D C82A H82E 109.5 . . ?
H82D C82A H82F 109.5 . . ?
H82E C82A H82F 109.5 . . ?
C92 C94A H94D 109.5 . . ?
C92 C94A H94E 109.5 . . ?
C92 C94A H94F 109.5 . . ?
H94D C94A H94E 109.5 . . ?
H94D C94A H94F 109.5 . . ?
H94E C94A H94F 109.5 . . ?
C92 C93A H93D 109.5 . . ?
C92 C93A H93E 109.5 . . ?
C92 C93A H93F 109.5 . . ?
H93D C93A H93E 109.5 . . ?
H93D C93A H93F 109.5 . . ?
H93E C93A H93F 109.5 . . ?
O1 C1G H1GA 109.8 . . ?
O1 C1G H1GB 109.8 . . ?
O1 C1G C1H 109.5(16) . . ?
H1GA C1G H1GB 108.2 . . ?
C1H C1G H1GA 109.8 . . ?
C1H C1G H1GB 109.8 . . ?
C1G C1H H1HA 109.5 . . ?
C1G C1H H1HB 109.5 . . ?
C1G C1H H1HC 109.5 . . ?
H1HA C1H H1HB 109.5 . . ?
H1HA C1H H1HC 109.5 . . ?
H1HB C1H H1HC 109.5 . . ?
C59 C60A H60D 109.5 . . ?
C59 C60A H60E 109.5 . . ?
C59 C60A H60F 109.5 . . ?
H60D C60A H60E 109.5 . . ?
H60D C60A H60F 109.5 . . ?
H60E C60A H60F 109.5 . . ?
C59 C61A H61D 109.5 . . ?
C59 C61A H61E 109.5 . . ?
C59 C61A H61F 109.5 . . ?
H61D C61A H61E 109.5 . . ?
H61D C61A H61F 109.5 . . ?
H61E C61A H61F 109.5 . . ?
C47 C49A H49D 109.5 . . ?
C47 C49A H49E 109.5 . . ?
C47 C49A H49F 109.5 . . ?
H49D C49A H49E 109.5 . . ?
H49D C49A H49F 109.5 . . ?
H49E C49A H49F 109.5 . . ?
C47 C48A H48D 109.5 . . ?
C47 C48A H48E 109.5 . . ?
C47 C48A H48F 109.5 . . ?
H48D C48A H48E 109.5 . . ?
H48D C48A H48F 109.5 . . ?
H48E C48A H48F 109.5 . . ?

_shelx_SHELXL_version_number     2014/7
_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_JFig1197
_database_code_depnum_ccdc_archive 'CCDC 1414422'
_audit_update_record             
;
2015-07-22 deposited with the CCDC.
2015-09-17 downloaded from the CCDC.
;
_audit_creation_date             2015-07-20
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2014/6
_chemical_name_common            '[TlPt(CNArDipp2)2]BArF'
_chemical_name_systematic        ?
_chemical_formula_moiety         'C62 H74 N2 Pt Tl, C32 H12 B F24'
_chemical_formula_sum            'C94 H86 B F24 N2 Pt Tl'
_chemical_formula_weight         2109.91
_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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tl Tl -2.8358 9.6688 '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                   14.6265(7)
_cell_length_b                   20.6542(10)
_cell_length_c                   31.1986(15)
_cell_angle_alpha                76.597(2)
_cell_angle_beta                 79.378(3)
_cell_angle_gamma                89.566(3)
_cell_volume                     9005.2(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9708
_cell_measurement_temperature    100
_cell_measurement_theta_max      25.183
_cell_measurement_theta_min      2.208
_shelx_estimated_absorpt_T_max   0.844
_shelx_estimated_absorpt_T_min   0.710
_exptl_absorpt_coefficient_mu    3.434
_exptl_absorpt_correction_T_max  0.0439
_exptl_absorpt_correction_T_min  0.0238
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/4 (Bruker,2014/4) was used for absorption correction.
wR2(int) was 0.0865 before and 0.0506 after correction.
The Ratio of minimum to maximum transmission is 0.5421.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Yellow
_exptl_crystal_colour_primary    Yellow
_exptl_crystal_density_diffrn    1.556
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Block
_exptl_crystal_F_000             4176
_exptl_crystal_size_max          0.107
_exptl_crystal_size_mid          0.053
_exptl_crystal_size_min          0.051
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0842
_diffrn_reflns_av_unetI/netI     0.1177
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            103583
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.408
_diffrn_reflns_theta_min         1.453
_diffrn_ambient_temperature      100
_diffrn_detector                 'Bruker APEX-II CCD'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD Area Detector'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device       'Kappa Four-Circle Diffractometer'
_diffrn_measurement_device_type  'Bruker APEX II Ultra'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'Double Bounce Multilayer Mirrors'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Micro Focus Rotating Anode'
_diffrn_source_type              'Bruker TXS'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                18967
_reflns_number_total             32879
_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       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'APEX2 v2013.6-2 (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2008)'
_refine_diff_density_max         2.130
_refine_diff_density_min         -1.138
_refine_diff_density_rms         0.128
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2461
_refine_ls_number_reflns         32879
_refine_ls_number_restraints     288
_refine_ls_R_factor_all          0.1261
_refine_ls_R_factor_gt           0.0601
_refine_ls_restrained_S_all      1.013
_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)+(0.0454P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1030
_refine_ls_wR_factor_ref         0.1209
_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. Uiso/Uaniso restraints and constraints
Uanis(C82) = Uanis(C82A)
Uanis(C81A) = Uanis(C81)
3. Rigid body (RIGU) restrains
 C82, C82A, C81, C80
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 F10A, F10, C147, C1A, F11A, F11, C145, F12A, F12
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 F30, F30A, C179, F31A, F31, F32A, F32
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 F20A, F20, C155, F21A, F21, F19A, F19
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 F16, F16A, C140, F17, F17A, F18, F18A
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 F24, F24A, C156, F22A, F22, F23A, F23
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 F45, F45A, C163, F46A, F46, F47A, F47
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 F38, F37A, F37, F38A, C172, F36A, F36
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
4. Others
 Sof(H80A)=Sof(C82A)=Sof(H82D)=Sof(H82E)=Sof(H82F)=Sof(C81A)=Sof(H81D)=
 Sof(H81E)=Sof(H81F)=1-FVAR(1)
 Sof(H80)=Sof(C81)=Sof(H81A)=Sof(H81B)=Sof(H81C)=Sof(C82)=Sof(H82A)=Sof(H82B)=
 Sof(H82C)=FVAR(1)
 Sof(F12A)=Sof(F10A)=Sof(F11A)=Sof(C1A)=1-FVAR(2)
 Sof(F10)=Sof(F11)=Sof(F12)=Sof(C147)=FVAR(2)
 Sof(F30A)=Sof(F31A)=Sof(F32A)=1-FVAR(3)
 Sof(F32)=Sof(F31)=Sof(F30)=FVAR(3)
 Sof(F46A)=Sof(F45A)=Sof(F47A)=1-FVAR(4)
 Sof(F47)=Sof(F45)=Sof(F46)=FVAR(4)
 Sof(F17A)=Sof(F18A)=Sof(F16A)=1-FVAR(5)
 Sof(F18)=Sof(F16)=Sof(F17)=FVAR(5)
 Sof(F21A)=Sof(F20A)=Sof(F19A)=1-FVAR(6)
 Sof(F19)=Sof(F20)=Sof(F21)=FVAR(6)
 Sof(F38A)=Sof(F36A)=Sof(F37A)=1-FVAR(7)
 Sof(F38)=Sof(F36)=Sof(F37)=FVAR(7)
 Sof(F22A)=Sof(F23A)=Sof(F24A)=1-FVAR(8)
 Sof(F22)=Sof(F24)=Sof(F23)=FVAR(8)
5.a Ternary CH refined with riding coordinates:
 C89(H89), C110(H110), C20(H20), C107(H107), C50(H50), C119(H119), C17(H17),
 C77(H77), C47(H47), C122(H122), C32(H32), C92(H92), C80(H80), C80(H80A),
 C29(H29), C59(H59), C62(H62)
5.b Aromatic/amide H refined with riding coordinates:
 C170(H170), C174(H174), C166(H166), C186(H186), C182(H182), C98(H98),
 C168(H168), C160(H160), C184(H184), C67(H67), C97(H97), C158(H158), C142(H142),
  C117(H117), C178(H178), C25(H25), C146(H146), C69(H69), C68(H68), C134(H134),
 C144(H144), C9(H9), C45(H45), C116(H116), C176(H176), C162(H162), C128(H128),
 C85(H85), C104(H104), C130(H130), C126(H126), C39(H39), C86(H86), C8(H8),
 C13(H13), C37(H37), C150(H150), C138(H138), C7(H7), C103(H103), C87(H87),
 C99(H99), C154(H154), C115(H115), C44(H44), C43(H43), C38(H38), C152(H152),
 C14(H14), C105(H105), C26(H26), C136(H136), C73(H73), C75(H75), C15(H15),
 C57(H57), C55(H55), C27(H27), C56(H56), C74(H74)
5.c Idealised Me refined as rotating group:
 C52(H52A,H52B,H52C), C51(H51A,H51B,H51C), C18(H18A,H18B,H18C), C111(H11A,H11B,
 H11C), C30(H30A,H30B,H30C), C109(H10A,H10B,H10C), C91(H91A,H91B,H91C),
 C19(H19A,H19B,H19C), C21(H21A,H21B,H21C), C112(H11D,H11E,H11F), C90(H90A,H90B,
 H90C), C22(H22A,H22B,H22C), C93(H93A,H93B,H93C), C94(H94A,H94B,H94C),
 C120(H12A,H12B,H12C), C49(H49A,H49B,H49C), C108(H10D,H10E,H10F), C121(H12D,
 H12E,H12F), C33(H33A,H33B,H33C), C79(H79A,H79B,H79C), C31(H31A,H31B,H31C),
 C61(H61A,H61B,H61C), C78(H78A,H78B,H78C), C34(H34A,H34B,H34C), C48(H48A,H48B,
 H48C), C124(H12G,H12H,H12I), C60(H60A,H60B,H60C), C63(H63A,H63B,H63C),
 C123(H12J,H12K,H12L), C81(H81A,H81B,H81C), C64(H64A,H64B,H64C), C82(H82A,H82B,
 H82C), C82A(H82D,H82E,H82F), C81A(H81D,H81E,H81F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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 0.34953(2) 0.17416(2) 0.68160(2) 0.03420(9) Uani 1 1 d . . . . .
Pt2 Pt 0.61537(2) 0.81419(2) 0.83511(2) 0.03408(9) Uani 1 1 d . . . . .
Tl2 Tl 0.73372(3) 0.75588(2) 0.89234(2) 0.05257(12) Uani 1 1 d . . . . .
Tl1 Tl 0.17377(3) 0.20964(2) 0.66803(2) 0.06181(13) Uani 1 1 d . . . . .
F42 F 0.7768(3) 0.0901(2) 1.09915(14) 0.0393(11) Uani 1 1 d . . . . .
F9AA F 1.3964(3) 0.3360(2) 0.85541(15) 0.0425(12) Uani 1 1 d . . . . .
F44 F 0.7368(3) 0.1090(2) 1.03456(15) 0.0375(11) Uani 1 1 d . . . . .
F7AA F 1.4069(3) 0.3282(2) 0.92428(15) 0.0473(13) Uani 1 1 d . . . . .
F35 F 0.6105(3) 0.3424(2) 0.93453(16) 0.0499(13) Uani 1 1 d . . . . .
F34 F 0.6365(3) 0.2401(2) 0.93800(16) 0.0481(13) Uani 1 1 d . . . . .
F27 F 1.0999(4) 0.0406(2) 1.00966(16) 0.0561(14) Uani 1 1 d . . . . .
F8AA F 1.3530(3) 0.2452(2) 0.90439(16) 0.0481(13) Uani 1 1 d . . . . .
F43 F 0.6776(3) 0.1645(2) 1.08204(15) 0.0452(12) Uani 1 1 d . . . . .
F28 F 1.1079(3) -0.0229(2) 0.96508(17) 0.0556(14) Uani 1 1 d . . . . .
F33 F 0.6024(3) 0.3015(3) 0.87826(16) 0.0561(14) Uani 1 1 d . . . . .
F38 F 0.8489(8) 0.4823(7) 0.7898(4) 0.047(3) Uani 0.74(2) 1 d . U P A 1
F1 F 1.1328(3) 0.9600(2) 0.4623(2) 0.0699(16) Uani 1 1 d . . . . .
F5 F 0.9427(4) 0.7127(3) 0.40330(18) 0.0656(15) Uani 1 1 d . . . . .
F15 F 0.6846(3) 0.9580(3) 0.57501(18) 0.0646(15) Uani 1 1 d . . . . .
F14 F 0.7522(4) 0.9325(3) 0.51493(17) 0.0682(16) Uani 1 1 d . . . . .
F39 F 1.0131(3) 0.3654(2) 1.07030(16) 0.0510(13) Uani 1 1 d . . . . .
F29 F 1.2234(3) 0.0417(3) 0.96082(19) 0.0687(17) Uani 1 1 d . . . . .
F41 F 0.8934(3) 0.3272(2) 1.12011(17) 0.0582(14) Uani 1 1 d . . . . .
F8 F 1.3646(4) 0.7195(3) 0.60646(19) 0.0736(17) Uani 1 1 d . . . . .
F36 F 0.8872(8) 0.3989(6) 0.7573(3) 0.056(2) Uani 0.74(2) 1 d . U P A 1
F4 F 1.0581(4) 0.7663(3) 0.35743(18) 0.0725(16) Uani 1 1 d . . . . .
F10 F 1.1195(14) 0.5609(10) 0.7294(6) 0.060(4) Uani 0.60(2) 1 d . U P B 1
F40 F 1.0160(4) 0.2715(2) 1.11666(17) 0.0668(16) Uani 1 1 d . . . . .
F47 F 1.0955(13) 0.5265(11) 0.8811(7) 0.049(3) Uani 0.54(4) 1 d . U P C 1
N4 N 0.6524(4) 0.9514(3) 0.8534(2) 0.0286(15) Uani 1 1 d . . . . .
F32 F 1.0714(18) 0.1756(12) 0.7831(9) 0.059(5) Uani 0.43(3) 1 d . U P D 1
F9 F 1.3535(3) 0.6386(3) 0.5767(2) 0.0812(19) Uani 1 1 d . . . . .
F37 F 0.9892(5) 0.4471(6) 0.7825(4) 0.050(3) Uani 0.74(2) 1 d . U P A 1
F13 F 0.6550(4) 0.8631(3) 0.5625(2) 0.0802(19) Uani 1 1 d . . . . .
F31 F 0.9692(18) 0.0907(11) 0.8187(8) 0.060(4) Uani 0.43(3) 1 d . U P D 1
N2 N 0.3952(4) 0.3231(3) 0.6700(2) 0.0322(16) Uani 1 1 d . . . . .
N1 N 0.3283(4) 0.0301(3) 0.6708(2) 0.0326(16) Uani 1 1 d . . . . .
F3 F 1.2475(4) 0.9004(3) 0.4707(2) 0.0802(19) Uani 1 1 d . . . . .
F7 F 1.3333(3) 0.7364(3) 0.54200(19) 0.0814(19) Uani 1 1 d . . . . .
F45 F 1.2190(14) 0.5396(11) 0.9068(8) 0.053(4) Uani 0.54(4) 1 d . U P C 1
F19 F 0.6131(4) 0.7129(3) 0.5646(2) 0.056(2) Uani 0.768(8) 1 d . U P E 1
F6 F 1.0764(4) 0.6716(3) 0.3993(2) 0.0803(18) Uani 1 1 d . . . . .
N3 N 0.5821(4) 0.6700(3) 0.8277(2) 0.0281(15) Uani 1 1 d . . . . .
F46 F 1.0915(18) 0.5090(8) 0.9513(6) 0.059(3) Uani 0.54(4) 1 d . U P C 1
C170 C 0.8182(5) 0.2911(3) 0.9178(3) 0.0302(19) Uani 1 1 d . . . . .
H170 H 0.7979 0.2617 0.9463 0.036 Uiso 1 1 calc R . . . .
C35 C 0.4109(5) 0.3913(3) 0.6662(2) 0.0269(18) Uani 1 1 d . . . . .
F18 F 0.8784(10) 0.8209(7) 0.7202(5) 0.071(3) Uani 0.654(17) 1 d . U P F 1
F20 F 0.6358(8) 0.6590(4) 0.5135(3) 0.059(3) Uani 0.768(8) 1 d . U P E 1
F16 F 0.9900(8) 0.8890(6) 0.6791(4) 0.060(3) Uani 0.654(17) 1 d . U P F 1
C165 C 0.9145(5) 0.3057(3) 0.9025(2) 0.0274(18) Uani 1 1 d . . . . .
C174 C 1.0584(5) 0.1479(4) 0.9463(3) 0.0291(18) Uani 1 1 d . . . . .
H174 H 1.0590 0.1525 0.9758 0.035 Uiso 1 1 calc R . . . .
C36 C 0.5025(5) 0.4163(4) 0.6568(2) 0.0302(19) Uani 1 1 d . . . . .
C166 C 0.9378(5) 0.3504(4) 0.8608(3) 0.0321(19) Uani 1 1 d . . . . .
H166 H 1.0017 0.3618 0.8488 0.039 Uiso 1 1 calc R . . . .
F2 F 1.2141(5) 0.9321(3) 0.4062(2) 0.101(2) Uani 1 1 d . . . . .
C83 C 0.7411(5) 0.9192(3) 0.9296(2) 0.0266(18) Uani 1 1 d . . . . .
C96 C 0.5423(5) 0.5783(4) 0.7984(2) 0.0282(18) Uani 1 1 d . . . . .
C181 C 0.9498(5) 0.2534(3) 0.9851(2) 0.0251(18) Uani 1 1 d . . . . .
C186 C 0.8803(5) 0.2022(4) 1.0040(3) 0.0313(19) Uani 1 1 d . . . . .
H186 H 0.8651 0.1747 0.9856 0.038 Uiso 1 1 calc R . . . .
C182 C 0.9728(5) 0.2885(3) 1.0150(3) 0.0279(18) Uani 1 1 d . . . . .
H182 H 1.0198 0.3228 1.0044 0.033 Uiso 1 1 calc R . . . .
C40 C 0.3336(5) 0.4299(4) 0.6743(2) 0.0273(18) Uani 1 1 d . . . . .
C98 C 0.5346(5) 0.4684(4) 0.8453(3) 0.036(2) Uani 1 1 d . . . . .
H98 H 0.5220 0.4220 0.8496 0.043 Uiso 1 1 calc R . . . .
C71 C 0.6206(6) 1.0838(4) 0.8063(3) 0.0317(19) Uani 1 1 d . . . . .
C4 C 0.6365(5) 0.9011(4) 0.8455(2) 0.0294(19) Uani 1 1 d . . . . .
C185 C 0.8342(5) 0.1905(4) 1.0474(3) 0.0272(18) Uani 1 1 d . . . . .
C3 C 0.5935(5) 0.7252(4) 0.8290(3) 0.034(2) Uani 1 1 d . . . . .
C175 C 1.0921(5) 0.0911(4) 0.9341(3) 0.0300(19) Uani 1 1 d . . . . .
C168 C 0.7773(5) 0.3627(4) 0.8520(3) 0.033(2) Uani 1 1 d . . . . .
H168 H 0.7319 0.3817 0.8351 0.039 Uiso 1 1 calc R . . . .
C42 C 0.1994(5) 0.3612(4) 0.7246(3) 0.0314(19) Uani 1 1 d . . . . .
C11 C 0.2892(5) 0.0719(4) 0.5851(2) 0.0303(19) Uani 1 1 d . . . . .
C159 C 1.2551(5) 0.3371(4) 0.9070(2) 0.0284(19) Uani 1 1 d . . . . .
C160 C 1.2467(5) 0.4040(4) 0.9073(2) 0.0282(18) Uani 1 1 d . . . . .
H160 H 1.3003 0.4322 0.9032 0.034 Uiso 1 1 calc R . . . .
C187 C 0.7574(6) 0.1389(4) 1.0655(3) 0.035(2) Uani 1 1 d . . . . .
C173 C 1.0235(5) 0.1993(4) 0.9165(3) 0.0291(18) Uani 1 1 d . . . . .
C113 C 0.5310(5) 0.6253(4) 0.7550(3) 0.0322(19) Uani 1 1 d . . . . .
C161 C 1.1590(5) 0.4283(4) 0.9138(3) 0.0313(19) Uani 1 1 d . . . . .
C118 C 0.6104(5) 0.6419(4) 0.7202(3) 0.0313(19) Uani 1 1 d . . . . .
C180 C 1.1308(6) 0.0387(4) 0.9676(3) 0.035(2) Uani 1 1 d . . . . .
C100 C 0.5786(5) 0.5598(4) 0.8740(2) 0.0299(19) Uani 1 1 d . . . . .
C184 C 0.8573(5) 0.2268(4) 1.0768(3) 0.0301(19) Uani 1 1 d . . . . .
H184 H 0.8253 0.2191 1.1070 0.036 Uiso 1 1 calc R . . . .
C95 C 0.5675(5) 0.6009(3) 0.8337(3) 0.0274(18) Uani 1 1 d . . . . .
C101 C 0.6099(5) 0.5848(3) 0.9107(2) 0.0283(19) Uani 1 1 d . . . . .
C183 C 0.9294(5) 0.2750(4) 1.0597(3) 0.0281(18) Uani 1 1 d . . . . .
C106 C 0.5457(5) 0.6140(4) 0.9390(3) 0.0307(19) Uani 1 1 d . . . . .
C10 C 0.3110(5) 0.0001(4) 0.6037(3) 0.0310(19) Uani 1 1 d . . . . .
C67 C 0.7444(5) 1.0415(4) 0.9244(3) 0.035(2) Uani 1 1 d . . . . .
H67 H 0.7733 1.0328 0.9499 0.042 Uiso 1 1 calc R . . . .
C148 C 1.3151(6) 0.6949(5) 0.5819(3) 0.045(2) Uani 1 1 d . . . . .
C41 C 0.2372(5) 0.4004(4) 0.6823(3) 0.033(2) Uani 1 1 d . . . . .
C97 C 0.5263(5) 0.5110(4) 0.8050(3) 0.037(2) Uani 1 1 d . . . . .
H97 H 0.5094 0.4936 0.7818 0.044 Uiso 1 1 calc R . . . .
C89 C 0.5746(5) 0.9035(4) 0.9743(3) 0.043(2) Uani 1 1 d . . . . .
H89 H 0.5699 0.9472 0.9529 0.052 Uiso 1 1 calc R . . . .
C66 C 0.7208(5) 0.9892(3) 0.9077(3) 0.0276(18) Uani 1 1 d . . . . .
C158 C 1.1778(5) 0.2958(4) 0.9128(2) 0.0259(18) Uani 1 1 d . . . . .
H158 H 1.1863 0.2506 0.9115 0.031 Uiso 1 1 calc R . . . .
C88 C 0.6720(5) 0.8802(4) 0.9628(3) 0.0310(19) Uani 1 1 d . . . . .
C70 C 0.6598(5) 1.0699(4) 0.8490(3) 0.0321(19) Uani 1 1 d . . . . .
F11 F 0.9793(7) 0.5863(8) 0.7261(5) 0.062(4) Uani 0.60(2) 1 d . U P B 1
C5 C 0.3266(5) -0.0193(4) 0.6470(2) 0.0283(18) Uani 1 1 d . . . . .
C167 C 0.8723(5) 0.3789(4) 0.8363(3) 0.033(2) Uani 1 1 d . . . . .
C142 C 1.1467(6) 0.7096(4) 0.5765(3) 0.040(2) Uani 1 1 d . . . . .
H142 H 1.1661 0.7322 0.5460 0.048 Uiso 1 1 calc R . . . .
C117 C 0.5984(6) 0.6816(4) 0.6798(3) 0.037(2) Uani 1 1 d . . . . .
H117 H 0.6505 0.6927 0.6559 0.045 Uiso 1 1 calc R . . . .
C143 C 1.2147(6) 0.6861(4) 0.6024(3) 0.039(2) Uani 1 1 d . . . . .
C102 C 0.7038(6) 0.5770(4) 0.9161(3) 0.033(2) Uani 1 1 d . . . . .
C178 C 1.0221(5) 0.1887(4) 0.8744(3) 0.035(2) Uani 1 1 d . . . . .
H178 H 0.9960 0.2212 0.8536 0.042 Uiso 1 1 calc R . . . .
C25 C 0.2792(6) -0.1192(4) 0.7946(3) 0.044(2) Uani 1 1 d . . . . .
H25 H 0.2256 -0.1231 0.8176 0.053 Uiso 1 1 calc R . . . .
C146 C 1.0278(6) 0.6651(4) 0.6386(3) 0.045(2) Uani 1 1 d . . . . .
H146 H 0.9638 0.6564 0.6516 0.054 Uiso 1 1 calc R . . . .
C6 C 0.3385(5) -0.0867(4) 0.6687(3) 0.0298(19) Uani 1 1 d . . . . .
C52 C 0.2399(6) 0.2810(4) 0.7941(3) 0.046(2) Uani 1 1 d . . . . .
H52A H 0.1770 0.2750 0.8123 0.069 Uiso 1 1 calc GR . . . .
H52B H 0.2857 0.2753 0.8139 0.069 Uiso 1 1 calc GR . . . .
H52C H 0.2493 0.2480 0.7759 0.069 Uiso 1 1 calc GR . . . .
C171 C 0.6511(5) 0.3012(4) 0.9102(3) 0.035(2) Uani 1 1 d . . . . .
C110 C 0.7752(6) 0.5490(4) 0.8848(3) 0.046(2) Uani 1 1 d . . . . .
H110 H 0.7406 0.5236 0.8688 0.055 Uiso 1 1 calc R . . . .
C69 C 0.6835(5) 1.1197(4) 0.8679(3) 0.039(2) Uani 1 1 d . . . . .
H69 H 0.6696 1.1643 0.8553 0.047 Uiso 1 1 calc R . . . .
C12 C 0.1944(5) 0.0875(4) 0.5884(3) 0.033(2) Uani 1 1 d . . . . .
C68 C 0.7269(6) 1.1070(4) 0.9045(3) 0.046(2) Uani 1 1 d . . . . .
H68 H 0.7448 1.1426 0.9161 0.055 Uiso 1 1 calc R . . . .
C20 C 0.1169(5) 0.0372(4) 0.6094(3) 0.040(2) Uani 1 1 d . . . . .
H20 H 0.1442 -0.0037 0.6256 0.048 Uiso 1 1 calc R . . . .
C16 C 0.3612(5) 0.1197(4) 0.5663(3) 0.034(2) Uani 1 1 d . . . . .
C169 C 0.7520(5) 0.3184(4) 0.8926(3) 0.0309(19) Uani 1 1 d . . . . .
C134 C 0.9284(6) 0.8067(4) 0.6267(3) 0.040(2) Uani 1 1 d . . . . .
H134 H 0.9718 0.7831 0.6430 0.048 Uiso 1 1 calc R . . . .
C2 C 0.3776(5) 0.2674(4) 0.6761(3) 0.0310(19) Uani 1 1 d . . . . .
C53 C 0.5796(5) 0.3696(4) 0.6478(3) 0.035(2) Uani 1 1 d . . . . .
C65 C 0.6778(5) 1.0041(4) 0.8701(3) 0.0280(18) Uani 1 1 d . . . . .
C144 C 1.1881(6) 0.6535(4) 0.6460(3) 0.043(2) Uani 1 1 d . . . . .
H144 H 1.2336 0.6388 0.6639 0.052 Uiso 1 1 calc R . . . .
C9 C 0.3125(5) -0.0479(4) 0.5797(3) 0.038(2) Uani 1 1 d . . . . .
H9 H 0.3032 -0.0357 0.5495 0.045 Uiso 1 1 calc R . . . .
C177 C 1.0578(5) 0.1316(4) 0.8615(3) 0.037(2) Uani 1 1 d . . . . .
C45 C 0.0972(6) 0.3831(4) 0.6562(3) 0.040(2) Uani 1 1 d . . . . .
H45 H 0.0616 0.3909 0.6331 0.048 Uiso 1 1 calc R . . . .
C116 C 0.5125(6) 0.7055(4) 0.6732(3) 0.043(2) Uani 1 1 d . . . . .
H116 H 0.5053 0.7318 0.6448 0.051 Uiso 1 1 calc R . . . .
F30 F 1.1198(17) 0.0779(12) 0.8034(6) 0.065(4) Uani 0.43(3) 1 d . U P D 1
C176 C 1.0939(5) 0.0829(4) 0.8916(3) 0.038(2) Uani 1 1 d . . . . .
H176 H 1.1195 0.0444 0.8830 0.046 Uiso 1 1 calc R . . . .
C145 C 1.0939(6) 0.6417(4) 0.6645(3) 0.052(2) Uani 1 1 d . U . . .
C162 C 1.0812(5) 0.3861(4) 0.9205(2) 0.0319(19) Uani 1 1 d . . . . .
H162 H 1.0212 0.4041 0.9253 0.038 Uiso 1 1 calc R . . . .
C107 C 0.4434(5) 0.6185(4) 0.9356(3) 0.043(2) Uani 1 1 d . . . . .
H107 H 0.4370 0.6091 0.9062 0.051 Uiso 1 1 calc R . . . .
C23 C 0.3483(6) -0.1034(4) 0.7168(3) 0.034(2) Uani 1 1 d . . . . .
C157 C 1.0872(5) 0.3187(3) 0.9204(2) 0.0258(18) Uani 1 1 d . . . . .
C133 C 0.9171(5) 0.7913(4) 0.5865(3) 0.036(2) Uani 1 1 d . . . . .
C128 C 1.1063(6) 0.8186(4) 0.4243(3) 0.043(2) Uani 1 1 d . . . . .
H128 H 1.1374 0.8367 0.3944 0.052 Uiso 1 1 calc R . . . .
C85 C 0.8508(6) 0.8330(4) 0.9448(3) 0.037(2) Uani 1 1 d . . . . .
H85 H 0.9113 0.8161 0.9389 0.044 Uiso 1 1 calc R . . . .
C137 C 0.8008(5) 0.8774(4) 0.5817(3) 0.041(2) Uani 1 1 d . . . . .
C104 C 0.6674(6) 0.6265(4) 0.9797(3) 0.040(2) Uani 1 1 d . . . . .
H104 H 0.6868 0.6403 1.0037 0.048 Uiso 1 1 calc R . . . .
C130 C 1.0709(5) 0.8216(4) 0.5020(3) 0.040(2) Uani 1 1 d . . . . .
H130 H 1.0768 0.8442 0.5247 0.048 Uiso 1 1 calc R . . . .
C126 C 1.0080(5) 0.7333(4) 0.4782(3) 0.038(2) Uani 1 1 d . . . . .
H126 H 0.9724 0.6928 0.4843 0.045 Uiso 1 1 calc R . . . .
C39 C 0.3516(6) 0.4959(4) 0.6738(3) 0.036(2) Uani 1 1 d . . . . .
H39 H 0.3011 0.5239 0.6793 0.043 Uiso 1 1 calc R . . . .
C51 C 0.2254(6) 0.4040(4) 0.7895(3) 0.044(2) Uani 1 1 d . . . . .
H51A H 0.2346 0.4481 0.7688 0.066 Uiso 1 1 calc GR . . . .
H51B H 0.2644 0.4013 0.8122 0.066 Uiso 1 1 calc GR . . . .
H51C H 0.1598 0.3971 0.8042 0.066 Uiso 1 1 calc GR . . . .
C125 C 1.0163(5) 0.7622(4) 0.5140(3) 0.036(2) Uani 1 1 d . . . . .
C86 C 0.7852(6) 0.7968(4) 0.9777(3) 0.036(2) Uani 1 1 d . . . . .
H86 H 0.8009 0.7556 0.9952 0.043 Uiso 1 1 calc R . . . .
C8 C 0.3274(6) -0.1141(4) 0.5986(3) 0.046(2) Uani 1 1 d . . . . .
H8 H 0.3289 -0.1467 0.5815 0.055 Uiso 1 1 calc R . . . .
C13 C 0.1760(6) 0.1545(4) 0.5708(3) 0.040(2) Uani 1 1 d . . . . .
H13 H 0.1132 0.1671 0.5719 0.048 Uiso 1 1 calc R . . . .
C50 C 0.2522(6) 0.3508(4) 0.7636(2) 0.035(2) Uani 1 1 d . . . . .
H50 H 0.3200 0.3584 0.7502 0.042 Uiso 1 1 calc R . . . .
C18 C 0.5235(6) 0.1519(5) 0.5748(3) 0.063(3) Uani 1 1 d . . . . .
H18A H 0.5307 0.1932 0.5513 0.094 Uiso 1 1 calc GR . . . .
H18B H 0.5848 0.1338 0.5775 0.094 Uiso 1 1 calc GR . . . .
H18C H 0.4934 0.1612 0.6034 0.094 Uiso 1 1 calc GR . . . .
F21 F 0.5744(5) 0.6089(4) 0.5811(3) 0.073(2) Uani 0.768(8) 1 d . U P E 1
C84 C 0.8315(5) 0.8947(3) 0.9193(2) 0.0279(18) Uani 1 1 d . . . . .
C164 C 1.3523(5) 0.3118(4) 0.8977(3) 0.037(2) Uani 1 1 d . . . . .
C141 C 1.0517(6) 0.7006(4) 0.5944(3) 0.037(2) Uani 1 1 d . . . . .
C37 C 0.5160(6) 0.4829(4) 0.6569(3) 0.036(2) Uani 1 1 d . . . . .
H37 H 0.5774 0.5016 0.6510 0.044 Uiso 1 1 calc R . . . .
C188 C 0.9609(6) 0.3099(4) 1.0913(3) 0.037(2) Uani 1 1 d . . . . .
C150 C 0.8007(6) 0.6826(4) 0.5647(3) 0.041(2) Uani 1 1 d . . . . .
H150 H 0.7803 0.7270 0.5615 0.049 Uiso 1 1 calc R . . . .
C138 C 0.8536(5) 0.8309(4) 0.5639(3) 0.043(2) Uani 1 1 d . . . . .
H138 H 0.8468 0.8253 0.5352 0.051 Uiso 1 1 calc R . . . .
C119 C 0.7068(5) 0.6168(4) 0.7262(3) 0.038(2) Uani 1 1 d . . . . .
H119 H 0.7010 0.5893 0.7576 0.046 Uiso 1 1 calc R . . . .
C72 C 0.6837(6) 1.0936(4) 0.7659(3) 0.036(2) Uani 1 1 d . . . . .
C7 C 0.3398(6) -0.1319(4) 0.6422(3) 0.042(2) Uani 1 1 d . . . . .
H7 H 0.3497 -0.1774 0.6547 0.050 Uiso 1 1 calc R . . . .
C114 C 0.4449(6) 0.6513(4) 0.7493(3) 0.035(2) Uani 1 1 d . . . . .
C131 C 1.1773(7) 0.9098(5) 0.4491(3) 0.050(2) Uani 1 1 d . . . . .
C17 C 0.4638(6) 0.1015(4) 0.5627(3) 0.045(2) Uani 1 1 d . . . . .
H17 H 0.4663 0.0580 0.5846 0.054 Uiso 1 1 calc R . . . .
C103 C 0.7302(6) 0.5985(4) 0.9512(3) 0.036(2) Uani 1 1 d . . . . .
H103 H 0.7927 0.5939 0.9557 0.043 Uiso 1 1 calc R . . . .
F17 F 0.8517(8) 0.9232(6) 0.6952(4) 0.073(3) Uani 0.654(17) 1 d . U P F 1
C111 C 0.8388(6) 0.5003(5) 0.9090(3) 0.063(3) Uani 1 1 d . . . . .
H11A H 0.8699 0.5225 0.9273 0.094 Uiso 1 1 calc GR . . . .
H11B H 0.8857 0.4856 0.8869 0.094 Uiso 1 1 calc GR . . . .
H11C H 0.8017 0.4617 0.9284 0.094 Uiso 1 1 calc GR . . . .
F12 F 1.0750(13) 0.6506(7) 0.7419(4) 0.079(4) Uani 0.60(2) 1 d . U P B 1
C151 C 0.7368(6) 0.6342(5) 0.5642(3) 0.043(2) Uani 1 1 d . . . . .
C87 C 0.6957(5) 0.8185(4) 0.9863(3) 0.035(2) Uani 1 1 d . . . . .
H87 H 0.6498 0.7911 1.0085 0.042 Uiso 1 1 calc R . . . .
C99 C 0.5610(5) 0.4919(4) 0.8793(3) 0.037(2) Uani 1 1 d . . . . .
H99 H 0.5673 0.4616 0.9065 0.045 Uiso 1 1 calc R . . . .
C154 C 0.9155(6) 0.6050(4) 0.5752(3) 0.057(3) Uani 1 1 d . . . . .
H154 H 0.9771 0.5935 0.5788 0.068 Uiso 1 1 calc R . . . .
C58 C 0.6166(6) 0.3320(4) 0.6836(3) 0.045(2) Uani 1 1 d . . . . .
C172 C 0.9009(6) 0.4287(4) 0.7921(3) 0.0440(17) Uani 1 1 d . U . . .
C30 C 0.5983(6) -0.1536(4) 0.7072(3) 0.054(3) Uani 1 1 d . . . . .
H30A H 0.6295 -0.1385 0.7285 0.081 Uiso 1 1 calc GR . . . .
H30B H 0.6444 -0.1574 0.6809 0.081 Uiso 1 1 calc GR . . . .
H30C H 0.5672 -0.1972 0.7215 0.081 Uiso 1 1 calc GR . . . .
C46 C 0.1855(6) 0.4109(4) 0.6474(3) 0.035(2) Uani 1 1 d . . . . .
C129 C 1.1161(5) 0.8483(4) 0.4586(3) 0.037(2) Uani 1 1 d . . . . .
C163 C 1.1457(6) 0.4992(4) 0.9146(3) 0.0479(17) Uani 1 1 d . U . . .
C115 C 0.4371(6) 0.6910(4) 0.7082(3) 0.038(2) Uani 1 1 d . . . . .
H115 H 0.3785 0.7087 0.7037 0.046 Uiso 1 1 calc R . . . .
C109 C 0.3860(6) 0.5649(4) 0.9728(3) 0.054(3) Uani 1 1 d . . . . .
H10A H 0.4138 0.5216 0.9729 0.081 Uiso 1 1 calc GR . . . .
H10B H 0.3221 0.5631 0.9676 0.081 Uiso 1 1 calc GR . . . .
H10C H 0.3852 0.5756 1.0019 0.081 Uiso 1 1 calc GR . . . .
C91 C 0.5527(6) 0.9149(4) 1.0213(3) 0.055(3) Uani 1 1 d . . . . .
H91A H 0.5563 0.8728 1.0431 0.083 Uiso 1 1 calc GR . . . .
H91B H 0.4898 0.9316 1.0268 0.083 Uiso 1 1 calc GR . . . .
H91C H 0.5978 0.9476 1.0244 0.083 Uiso 1 1 calc GR . . . .
C44 C 0.0587(6) 0.3442(4) 0.6978(3) 0.043(2) Uani 1 1 d . . . . .
H44 H -0.0024 0.3251 0.7030 0.051 Uiso 1 1 calc R . . . .
C77 C 0.4572(5) 1.0780(4) 0.8525(3) 0.042(2) Uani 1 1 d . . . . .
H77 H 0.4933 1.0845 0.8755 0.050 Uiso 1 1 calc R . . . .
C19 C 0.5028(6) 0.0913(5) 0.5160(3) 0.067(3) Uani 1 1 d . . . . .
H19A H 0.4637 0.0581 0.5092 0.100 Uiso 1 1 calc GR . . . .
H19B H 0.5664 0.0756 0.5150 0.100 Uiso 1 1 calc GR . . . .
H19C H 0.5034 0.1336 0.4938 0.100 Uiso 1 1 calc GR . . . .
C21 C 0.0448(6) 0.0609(4) 0.6434(3) 0.055(3) Uani 1 1 d . . . . .
H21A H 0.0752 0.0731 0.6661 0.083 Uiso 1 1 calc GR . . . .
H21B H -0.0021 0.0252 0.6580 0.083 Uiso 1 1 calc GR . . . .
H21C H 0.0148 0.0999 0.6282 0.083 Uiso 1 1 calc GR . . . .
C43 C 0.1093(5) 0.3330(4) 0.7321(3) 0.038(2) Uani 1 1 d . . . . .
H43 H 0.0829 0.3061 0.7608 0.045 Uiso 1 1 calc R . . . .
C47 C 0.2283(6) 0.4507(4) 0.6006(3) 0.044(2) Uani 1 1 d . . . . .
H47 H 0.2931 0.4655 0.6007 0.052 Uiso 1 1 calc R . . . .
C122 C 0.3610(6) 0.6367(4) 0.7873(3) 0.041(2) Uani 1 1 d . . . . .
H122 H 0.3790 0.6025 0.8124 0.049 Uiso 1 1 calc R . . . .
C1 C 0.3322(5) 0.0826(4) 0.6782(3) 0.036(2) Uani 1 1 d . . . . .
C38 C 0.4416(6) 0.5218(4) 0.6654(3) 0.040(2) Uani 1 1 d . . . . .
H38 H 0.4521 0.5671 0.6656 0.048 Uiso 1 1 calc R . . . .
C32 C 0.1712(6) -0.1075(4) 0.7399(3) 0.048(2) Uani 1 1 d . . . . .
H32 H 0.1768 -0.1055 0.7072 0.058 Uiso 1 1 calc R . . . .
C179 C 1.0550(8) 0.1219(5) 0.8158(3) 0.057(2) Uani 1 1 d . U . . .
C152 C 0.7612(6) 0.5695(5) 0.5708(3) 0.055(3) Uani 1 1 d . . . . .
H152 H 0.7173 0.5352 0.5719 0.067 Uiso 1 1 calc R . . . .
C112 C 0.8318(6) 0.6048(5) 0.8493(3) 0.056(3) Uani 1 1 d . . . . .
H11D H 0.7895 0.6347 0.8338 0.085 Uiso 1 1 calc GR . . . .
H11E H 0.8737 0.5857 0.8275 0.085 Uiso 1 1 calc GR . . . .
H11F H 0.8684 0.6300 0.8637 0.085 Uiso 1 1 calc GR . . . .
C14 C 0.2453(6) 0.2016(4) 0.5522(3) 0.042(2) Uani 1 1 d . . . . .
H14 H 0.2304 0.2463 0.5405 0.051 Uiso 1 1 calc R . . . .
C149 C 0.8917(6) 0.6718(4) 0.5695(3) 0.042(2) Uani 1 1 d . . . . .
C92 C 0.9043(5) 0.9341(4) 0.8810(3) 0.040(2) Uani 1 1 d . . . . .
H92 H 0.8942 0.9825 0.8792 0.048 Uiso 1 1 calc R . . . .
C76 C 0.5241(6) 1.0873(4) 0.8082(3) 0.036(2) Uani 1 1 d . . . . .
F22 F 0.884(2) 0.4559(14) 0.6230(12) 0.109(5) Uani 0.38(2) 1 d . U P G 1
C24 C 0.2697(6) -0.1099(4) 0.7501(3) 0.036(2) Uani 1 1 d . . . . .
C105 C 0.5766(6) 0.6347(4) 0.9737(3) 0.039(2) Uani 1 1 d . . . . .
H105 H 0.5345 0.6547 0.9934 0.047 Uiso 1 1 calc R . . . .
C90 C 0.5007(6) 0.8544(5) 0.9682(3) 0.059(3) Uani 1 1 d . . . . .
H90A H 0.5133 0.8494 0.9372 0.089 Uiso 1 1 calc GR . . . .
H90B H 0.4385 0.8719 0.9748 0.089 Uiso 1 1 calc GR . . . .
H90C H 0.5037 0.8110 0.9887 0.089 Uiso 1 1 calc GR . . . .
C22 C 0.0717(6) 0.0182(4) 0.5737(3) 0.057(3) Uani 1 1 d . . . . .
H22A H 0.0557 0.0586 0.5534 0.085 Uiso 1 1 calc GR . . . .
H22B H 0.0151 -0.0092 0.5881 0.085 Uiso 1 1 calc GR . . . .
H22C H 0.1152 -0.0071 0.5566 0.085 Uiso 1 1 calc GR . . . .
C93 C 0.8915(6) 0.9199(5) 0.8373(3) 0.066(3) Uani 1 1 d . . . . .
H93A H 0.8988 0.8723 0.8386 0.099 Uiso 1 1 calc GR . . . .
H93B H 0.9383 0.9458 0.8128 0.099 Uiso 1 1 calc GR . . . .
H93C H 0.8291 0.9324 0.8319 0.099 Uiso 1 1 calc GR . . . .
C28 C 0.4379(6) -0.1090(4) 0.7280(3) 0.039(2) Uani 1 1 d . . . . .
C139 C 0.7233(7) 0.9075(5) 0.5594(3) 0.052(3) Uani 1 1 d . . . . .
C26 C 0.3668(7) -0.1229(4) 0.8053(3) 0.050(2) Uani 1 1 d . . . . .
H26 H 0.3738 -0.1287 0.8356 0.060 Uiso 1 1 calc R . . . .
C94 C 1.0036(5) 0.9205(4) 0.8875(3) 0.045(2) Uani 1 1 d . . . . .
H94A H 1.0108 0.9273 0.9168 0.068 Uiso 1 1 calc GR . . . .
H94B H 1.0467 0.9511 0.8638 0.068 Uiso 1 1 calc GR . . . .
H94C H 1.0176 0.8745 0.8862 0.068 Uiso 1 1 calc GR . . . .
C120 C 0.7448(6) 0.5730(4) 0.6946(3) 0.052(2) Uani 1 1 d . . . . .
H12A H 0.7031 0.5339 0.7003 0.078 Uiso 1 1 calc GR . . . .
H12B H 0.8068 0.5587 0.6996 0.078 Uiso 1 1 calc GR . . . .
H12C H 0.7491 0.5983 0.6635 0.078 Uiso 1 1 calc GR . . . .
C135 C 0.8779(6) 0.8554(4) 0.6431(3) 0.041(2) Uani 1 1 d . . . . .
C54 C 0.6060(6) 0.3597(4) 0.6045(3) 0.045(2) Uani 1 1 d . . . . .
C136 C 0.8132(6) 0.8912(4) 0.6217(3) 0.046(2) Uani 1 1 d . . . . .
H136 H 0.7784 0.9240 0.6338 0.055 Uiso 1 1 calc R . . . .
C73 C 0.6479(6) 1.1076(4) 0.7265(3) 0.047(2) Uani 1 1 d . . . . .
H73 H 0.6892 1.1148 0.6984 0.057 Uiso 1 1 calc R . . . .
C49 C 0.1716(6) 0.5130(4) 0.5869(3) 0.066(3) Uani 1 1 d . . . . .
H49A H 0.1088 0.4991 0.5850 0.099 Uiso 1 1 calc GR . . . .
H49B H 0.2024 0.5397 0.5576 0.099 Uiso 1 1 calc GR . . . .
H49C H 0.1676 0.5396 0.6094 0.099 Uiso 1 1 calc GR . . . .
B05T B 0.9941(6) 0.2695(4) 0.9312(3) 0.032(2) Uani 1 1 d . . . . .
C75 C 0.4938(6) 1.1008(4) 0.7672(3) 0.047(2) Uani 1 1 d . . . . .
H75 H 0.4289 1.1029 0.7670 0.057 Uiso 1 1 calc R . . . .
C80 C 0.7874(6) 1.0914(5) 0.7633(3) 0.057(2) Uani 1 1 d . U . . .
H80 H 0.7976 1.0691 0.7940 0.068 Uiso 0.52(2) 1 calc R . P H 1
H80A H 0.8026 1.0811 0.7941 0.068 Uiso 0.48(2) 1 calc R . P H 2
C29 C 0.5256(6) -0.1029(4) 0.6925(3) 0.045(2) Uani 1 1 d . . . . .
H29 H 0.5076 -0.1123 0.6650 0.054 Uiso 1 1 calc R . . . .
C59 C 0.5883(6) 0.3409(4) 0.7308(3) 0.051(3) Uani 1 1 d . . . . .
H59 H 0.5410 0.3762 0.7301 0.062 Uiso 1 1 calc R . . . .
C15 C 0.3384(6) 0.1844(4) 0.5504(3) 0.041(2) Uani 1 1 d . . . . .
H15 H 0.3864 0.2179 0.5380 0.050 Uiso 1 1 calc R . . . .
F24 F 0.9703(19) 0.4708(14) 0.5660(12) 0.106(5) Uani 0.38(2) 1 d . U P G 1
C108 C 0.4054(6) 0.6877(4) 0.9365(3) 0.051(2) Uani 1 1 d . . . . .
H10D H 0.4013 0.6953 0.9666 0.076 Uiso 1 1 calc GR . . . .
H10E H 0.3434 0.6903 0.9286 0.076 Uiso 1 1 calc GR . . . .
H10F H 0.4473 0.7217 0.9148 0.076 Uiso 1 1 calc GR . . . .
C127 C 1.0496(6) 0.7615(4) 0.4348(3) 0.038(2) Uani 1 1 d . . . . .
C140 C 0.8962(8) 0.8697(5) 0.6852(4) 0.063(2) Uani 1 1 d . U . . .
C121 C 0.7736(6) 0.6765(5) 0.7211(3) 0.061(3) Uani 1 1 d . . . . .
H12D H 0.7823 0.7037 0.6903 0.092 Uiso 1 1 calc GR . . . .
H12E H 0.8338 0.6603 0.7278 0.092 Uiso 1 1 calc GR . . . .
H12F H 0.7472 0.7036 0.7421 0.092 Uiso 1 1 calc GR . . . .
C153 C 0.8521(7) 0.5547(5) 0.5758(4) 0.062(3) Uani 1 1 d . . . . .
C33 C 0.1213(6) -0.0465(4) 0.7491(3) 0.057(3) Uani 1 1 d . . . . .
H33A H 0.1174 -0.0458 0.7807 0.085 Uiso 1 1 calc GR . . . .
H33B H 0.0584 -0.0476 0.7426 0.085 Uiso 1 1 calc GR . . . .
H33C H 0.1557 -0.0064 0.7300 0.085 Uiso 1 1 calc GR . . . .
C57 C 0.6773(6) 0.2837(5) 0.6752(4) 0.064(3) Uani 1 1 d . . . . .
H57 H 0.7021 0.2571 0.6992 0.077 Uiso 1 1 calc R . . . .
C55 C 0.6692(7) 0.3104(5) 0.5979(4) 0.063(3) Uani 1 1 d . . . . .
H55 H 0.6886 0.3033 0.5686 0.076 Uiso 1 1 calc R . . . .
C155 C 0.6422(7) 0.6509(5) 0.5568(4) 0.057(2) Uani 1 1 d . U . . .
C132 C 1.0336(7) 0.7281(5) 0.3992(3) 0.051(2) Uani 1 1 d . . . . .
C27 C 0.4429(6) -0.1182(4) 0.7724(3) 0.046(2) Uani 1 1 d . . . . .
H27 H 0.5025 -0.1215 0.7806 0.055 Uiso 1 1 calc R . . . .
C56 C 0.7033(7) 0.2726(5) 0.6326(4) 0.069(3) Uani 1 1 d . . . . .
H56 H 0.7451 0.2385 0.6277 0.083 Uiso 1 1 calc R . . . .
C79 C 0.3798(7) 1.1275(4) 0.8513(3) 0.069(3) Uani 1 1 d . . . . .
H79A H 0.4070 1.1729 0.8412 0.104 Uiso 1 1 calc GR . . . .
H79B H 0.3420 1.1216 0.8814 0.104 Uiso 1 1 calc GR . . . .
H79C H 0.3405 1.1198 0.8306 0.104 Uiso 1 1 calc GR . . . .
F23 F 0.8325(19) 0.4458(11) 0.5642(14) 0.113(5) Uani 0.38(2) 1 d . U P G 1
C74 C 0.5550(7) 1.1112(4) 0.7276(3) 0.053(3) Uani 1 1 d . . . . .
H74 H 0.5323 1.1210 0.7003 0.064 Uiso 1 1 calc R . . . .
B06F B 0.9696(7) 0.7312(5) 0.5663(4) 0.046(3) Uani 1 1 d . . . . .
C31 C 0.5675(6) -0.0318(4) 0.6799(3) 0.060(3) Uani 1 1 d . . . . .
H31A H 0.5901 -0.0225 0.7057 0.091 Uiso 1 1 calc GR . . . .
H31B H 0.5199 -0.0002 0.6716 0.091 Uiso 1 1 calc GR . . . .
H31C H 0.6195 -0.0273 0.6545 0.091 Uiso 1 1 calc GR . . . .
C61 C 0.5428(7) 0.2783(5) 0.7642(3) 0.068(3) Uani 1 1 d . . . . .
H61A H 0.4914 0.2621 0.7528 0.102 Uiso 1 1 calc GR . . . .
H61B H 0.5189 0.2888 0.7931 0.102 Uiso 1 1 calc GR . . . .
H61C H 0.5890 0.2438 0.7679 0.102 Uiso 1 1 calc GR . . . .
C62 C 0.5663(7) 0.4012(5) 0.5645(3) 0.070(3) Uani 1 1 d . . . . .
H62 H 0.5358 0.4404 0.5740 0.084 Uiso 1 1 calc R . . . .
C78 C 0.4121(6) 1.0086(4) 0.8678(4) 0.070(3) Uani 1 1 d . . . . .
H78A H 0.3776 1.0006 0.8453 0.106 Uiso 1 1 calc GR . . . .
H78B H 0.3693 1.0046 0.8964 0.106 Uiso 1 1 calc GR . . . .
H78C H 0.4604 0.9756 0.8715 0.106 Uiso 1 1 calc GR . . . .
C34 C 0.1132(7) -0.1702(5) 0.7657(4) 0.077(3) Uani 1 1 d . . . . .
H34A H 0.1438 -0.2093 0.7577 0.116 Uiso 1 1 calc GR . . . .
H34B H 0.0512 -0.1676 0.7578 0.116 Uiso 1 1 calc GR . . . .
H34C H 0.1074 -0.1740 0.7980 0.116 Uiso 1 1 calc GR . . . .
C147 C 1.069(2) 0.6106(12) 0.7139(10) 0.061(3) Uani 0.60(2) 1 d . U P B 1
C48 C 0.2322(8) 0.4101(5) 0.5662(3) 0.078(3) Uani 1 1 d . . . . .
H48A H 0.2705 0.3715 0.5737 0.117 Uiso 1 1 calc GR . . . .
H48B H 0.2595 0.4375 0.5365 0.117 Uiso 1 1 calc GR . . . .
H48C H 0.1691 0.3949 0.5659 0.117 Uiso 1 1 calc GR . . . .
C124 C 0.3336(7) 0.6971(5) 0.8047(4) 0.084(4) Uani 1 1 d . . . . .
H12G H 0.3892 0.7190 0.8091 0.126 Uiso 1 1 calc GR . . . .
H12H H 0.2900 0.6838 0.8334 0.126 Uiso 1 1 calc GR . . . .
H12I H 0.3037 0.7280 0.7830 0.126 Uiso 1 1 calc GR . . . .
C60 C 0.6712(8) 0.3665(5) 0.7461(4) 0.088(4) Uani 1 1 d . . . . .
H60A H 0.7206 0.3343 0.7456 0.132 Uiso 1 1 calc GR . . . .
H60B H 0.6518 0.3725 0.7767 0.132 Uiso 1 1 calc GR . . . .
H60C H 0.6944 0.4093 0.7259 0.132 Uiso 1 1 calc GR . . . .
C63 C 0.4931(8) 0.3615(7) 0.5522(4) 0.115(5) Uani 1 1 d . . . . .
H63A H 0.5207 0.3220 0.5434 0.173 Uiso 1 1 calc GR . . . .
H63B H 0.4686 0.3891 0.5271 0.173 Uiso 1 1 calc GR . . . .
H63C H 0.4423 0.3476 0.5781 0.173 Uiso 1 1 calc GR . . . .
C123 C 0.2777(7) 0.6082(6) 0.7742(4) 0.093(4) Uani 1 1 d . . . . .
H12J H 0.2588 0.6404 0.7493 0.139 Uiso 1 1 calc GR . . . .
H12K H 0.2260 0.5989 0.7999 0.139 Uiso 1 1 calc GR . . . .
H12L H 0.2946 0.5668 0.7649 0.139 Uiso 1 1 calc GR . . . .
C81 C 0.8251(16) 1.1680(12) 0.7536(9) 0.061(4) Uani 0.52(2) 1 d . U P H 1
H81A H 0.8022 1.1946 0.7277 0.092 Uiso 0.52(2) 1 calc GR . P H 1
H81B H 0.8934 1.1697 0.7473 0.092 Uiso 0.52(2) 1 calc GR . P H 1
H81C H 0.8026 1.1858 0.7800 0.092 Uiso 0.52(2) 1 calc GR . P H 1
C64 C 0.6414(9) 0.4278(5) 0.5231(4) 0.103(4) Uani 1 1 d . . . . .
H64A H 0.6932 0.4481 0.5319 0.155 Uiso 1 1 calc GR . . . .
H64B H 0.6151 0.4613 0.5014 0.155 Uiso 1 1 calc GR . . . .
H64C H 0.6640 0.3910 0.5095 0.155 Uiso 1 1 calc GR . . . .
C82 C 0.8449(18) 1.0577(14) 0.7323(9) 0.061(4) Uani 0.52(2) 1 d . U P H 1
H82A H 0.8278 1.0101 0.7408 0.092 Uiso 0.52(2) 1 calc GR . P H 1
H82B H 0.9106 1.0639 0.7336 0.092 Uiso 0.52(2) 1 calc GR . P H 1
H82C H 0.8349 1.0766 0.7017 0.092 Uiso 0.52(2) 1 calc GR . P H 1
C82A C 0.815(2) 1.0289(14) 0.7391(9) 0.061(4) Uani 0.48(2) 1 d . U P H 2
H82D H 0.7658 0.9937 0.7504 0.092 Uiso 0.48(2) 1 calc GR . P H 2
H82E H 0.8741 1.0113 0.7459 0.092 Uiso 0.48(2) 1 calc GR . P H 2
H82F H 0.8203 1.0447 0.7065 0.092 Uiso 0.48(2) 1 calc GR . P H 2
C81A C 0.8420(17) 1.1492(13) 0.7351(10) 0.061(4) Uani 0.48(2) 1 d . . P H 2
H81D H 0.8086 1.1712 0.7115 0.092 Uiso 0.48(2) 1 calc GR . P H 2
H81E H 0.9023 1.1351 0.7213 0.092 Uiso 0.48(2) 1 calc GR . P H 2
H81F H 0.8519 1.1803 0.7533 0.092 Uiso 0.48(2) 1 calc GR . P H 2
F12A F 1.0326(17) 0.6326(12) 0.7397(6) 0.075(5) Uani 0.40(2) 1 d . U P B 2
F10A F 1.129(2) 0.5505(16) 0.7190(9) 0.061(5) Uani 0.40(2) 1 d . U P B 2
F11A F 0.9871(12) 0.5556(13) 0.7101(7) 0.069(5) Uani 0.40(2) 1 d . U P B 2
C1A C 1.059(3) 0.5942(19) 0.7091(14) 0.063(4) Uani 0.40(2) 1 d . U P B 2
F30A F 1.1447(11) 0.1060(11) 0.7953(6) 0.079(4) Uani 0.57(3) 1 d . U P D 2
F31A F 1.0019(14) 0.0764(8) 0.8118(6) 0.055(3) Uani 0.57(3) 1 d . U P D 2
F32A F 1.0379(16) 0.1774(8) 0.7873(6) 0.062(4) Uani 0.57(3) 1 d . U P D 2
F46A F 1.129(2) 0.5076(10) 0.9570(6) 0.056(4) Uani 0.46(4) 1 d . U P C 2
F45A F 1.2289(15) 0.5333(12) 0.8932(9) 0.046(4) Uani 0.46(4) 1 d . U P C 2
F47A F 1.0779(17) 0.5288(13) 0.8954(10) 0.053(4) Uani 0.46(4) 1 d . U P C 2
F17A F 0.8159(14) 0.8860(13) 0.7139(7) 0.074(4) Uani 0.346(17) 1 d . U P F 2
F18A F 0.9123(18) 0.8056(12) 0.7170(9) 0.058(4) Uani 0.346(17) 1 d . U P F 2
F16A F 0.9628(17) 0.9050(12) 0.6907(9) 0.066(5) Uani 0.346(17) 1 d . U P F 2
F21A F 0.6012(17) 0.5808(12) 0.5507(8) 0.069(6) Uani 0.232(8) 1 d . U P E 2
F20A F 0.636(3) 0.6815(18) 0.5201(12) 0.065(6) Uani 0.232(8) 1 d . U P E 2
F19A F 0.5895(18) 0.6419(15) 0.5953(9) 0.068(6) Uani 0.232(8) 1 d . U P E 2
F38A F 0.831(2) 0.4721(19) 0.7824(14) 0.045(5) Uani 0.26(2) 1 d . U P A 2
F36A F 0.920(2) 0.4117(14) 0.7598(10) 0.048(4) Uani 0.26(2) 1 d . U P A 2
F37A F 0.9761(16) 0.4720(14) 0.7976(9) 0.040(4) Uani 0.26(2) 1 d . U P A 2
C156 C 0.8793(9) 0.4854(6) 0.5828(6) 0.103(3) Uani 1 1 d . U . . .
F22A F 0.9191(12) 0.4691(8) 0.6241(7) 0.107(4) Uani 0.62(2) 1 d . U P G 2
F23A F 0.8070(9) 0.4396(6) 0.5970(9) 0.109(4) Uani 0.62(2) 1 d . U P G 2
F24A F 0.9439(12) 0.4761(8) 0.5507(8) 0.118(4) Uani 0.62(2) 1 d . U P G 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 Tl1 2.7486(5) . ?
Pt1 C2 1.934(8) . ?
Pt1 C1 1.939(9) . ?
Pt2 Tl2 2.7832(5) . ?
Pt2 C4 1.934(8) . ?
Pt2 C3 1.927(8) . ?
F42 C187 1.346(8) . ?
F9AA C164 1.339(8) . ?
F44 C187 1.339(9) . ?
F7AA C164 1.347(9) . ?
F35 C171 1.333(9) . ?
F34 C171 1.348(8) . ?
F27 C180 1.316(9) . ?
F8AA C164 1.344(9) . ?
F43 C187 1.343(8) . ?
F28 C180 1.340(8) . ?
F33 C171 1.326(9) . ?
F38 C172 1.335(14) . ?
F1 C131 1.325(10) . ?
F5 C132 1.346(10) . ?
F15 C139 1.331(10) . ?
F14 C139 1.352(10) . ?
F39 C188 1.344(8) . ?
F29 C180 1.333(8) . ?
F41 C188 1.314(9) . ?
F8 C148 1.325(9) . ?
F36 C172 1.411(15) . ?
F4 C132 1.343(10) . ?
F10 C147 1.31(3) . ?
F40 C188 1.356(9) . ?
F47 C163 1.40(2) . ?
N4 C4 1.156(9) . ?
N4 C65 1.390(9) . ?
F32 C179 1.31(2) . ?
F9 C148 1.318(9) . ?
F37 C172 1.309(11) . ?
F13 C139 1.336(10) . ?
F31 C179 1.39(2) . ?
N2 C35 1.403(9) . ?
N2 C2 1.144(9) . ?
N1 C5 1.397(9) . ?
N1 C1 1.164(9) . ?
F3 C131 1.318(10) . ?
F7 C148 1.321(9) . ?
F45 C163 1.31(2) . ?
F19 C155 1.406(11) . ?
F6 C132 1.320(9) . ?
N3 C3 1.164(9) . ?
N3 C95 1.410(9) . ?
F46 C163 1.323(16) . ?
C170 H170 0.9500 . ?
C170 C165 1.413(10) . ?
C170 C169 1.394(10) . ?
C35 C36 1.395(10) . ?
C35 C40 1.397(10) . ?
F18 C140 1.290(16) . ?
F20 C155 1.342(13) . ?
F16 C140 1.397(14) . ?
C165 C166 1.393(10) . ?
C165 B05T 1.667(11) . ?
C174 H174 0.9500 . ?
C174 C175 1.376(10) . ?
C174 C173 1.400(9) . ?
C36 C53 1.507(10) . ?
C36 C37 1.391(10) . ?
C166 H166 0.9500 . ?
C166 C167 1.380(10) . ?
F2 C131 1.322(10) . ?
C83 C66 1.501(9) . ?
C83 C88 1.408(10) . ?
C83 C84 1.420(10) . ?
C96 C113 1.508(10) . ?
C96 C95 1.399(10) . ?
C96 C97 1.372(10) . ?
C181 C186 1.416(9) . ?
C181 C182 1.393(10) . ?
C181 B05T 1.642(12) . ?
C186 H186 0.9500 . ?
C186 C185 1.366(10) . ?
C182 H182 0.9500 . ?
C182 C183 1.387(10) . ?
C40 C41 1.495(10) . ?
C40 C39 1.386(10) . ?
C98 H98 0.9500 . ?
C98 C97 1.382(10) . ?
C98 C99 1.380(11) . ?
C71 C70 1.514(10) . ?
C71 C72 1.393(10) . ?
C71 C76 1.403(10) . ?
C185 C187 1.490(10) . ?
C185 C184 1.397(10) . ?
C175 C180 1.505(10) . ?
C175 C176 1.371(10) . ?
C168 H168 0.9500 . ?
C168 C167 1.401(10) . ?
C168 C169 1.368(10) . ?
C42 C41 1.394(10) . ?
C42 C50 1.531(10) . ?
C42 C43 1.402(10) . ?
C11 C10 1.516(10) . ?
C11 C12 1.412(10) . ?
C11 C16 1.395(10) . ?
C159 C160 1.389(10) . ?
C159 C158 1.381(9) . ?
C159 C164 1.512(10) . ?
C160 H160 0.9500 . ?
C160 C161 1.371(10) . ?
C173 C178 1.385(10) . ?
C173 B05T 1.650(11) . ?
C113 C118 1.419(10) . ?
C113 C114 1.391(10) . ?
C161 C162 1.394(10) . ?
C161 C163 1.481(10) . ?
C118 C117 1.376(10) . ?
C118 C119 1.528(10) . ?
C100 C95 1.381(10) . ?
C100 C101 1.502(10) . ?
C100 C99 1.393(10) . ?
C184 H184 0.9500 . ?
C184 C183 1.396(10) . ?
C101 C106 1.398(10) . ?
C101 C102 1.418(10) . ?
C183 C188 1.486(11) . ?
C106 C107 1.522(10) . ?
C106 C105 1.400(11) . ?
C10 C5 1.377(10) . ?
C10 C9 1.374(10) . ?
C67 H67 0.9500 . ?
C67 C66 1.374(10) . ?
C67 C68 1.395(10) . ?
C148 C143 1.484(11) . ?
C41 C46 1.413(11) . ?
C97 H97 0.9500 . ?
C89 H89 1.0000 . ?
C89 C88 1.507(10) . ?
C89 C91 1.514(11) . ?
C89 C90 1.554(11) . ?
C66 C65 1.402(10) . ?
C158 H158 0.9500 . ?
C158 C157 1.401(9) . ?
C88 C87 1.391(10) . ?
C70 C69 1.374(10) . ?
C70 C65 1.412(10) . ?
F11 C147 1.37(3) . ?
C5 C6 1.424(10) . ?
C167 C172 1.505(10) . ?
C142 H142 0.9500 . ?
C142 C143 1.408(10) . ?
C142 C141 1.395(11) . ?
C117 H117 0.9500 . ?
C117 C116 1.380(10) . ?
C143 C144 1.357(11) . ?
C102 C110 1.500(11) . ?
C102 C103 1.392(11) . ?
C178 H178 0.9500 . ?
C178 C177 1.400(10) . ?
C25 H25 0.9500 . ?
C25 C24 1.390(11) . ?
C25 C26 1.380(11) . ?
C146 H146 0.9500 . ?
C146 C145 1.386(11) . ?
C146 C141 1.384(11) . ?
C6 C23 1.495(10) . ?
C6 C7 1.382(10) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C52 C50 1.524(10) . ?
C171 C169 1.493(10) . ?
C110 H110 1.0000 . ?
C110 C111 1.531(11) . ?
C110 C112 1.525(11) . ?
C69 H69 0.9500 . ?
C69 C68 1.379(11) . ?
C12 C20 1.491(10) . ?
C12 C13 1.408(10) . ?
C68 H68 0.9500 . ?
C20 H20 1.0000 . ?
C20 C21 1.516(11) . ?
C20 C22 1.521(11) . ?
C16 C17 1.535(10) . ?
C16 C15 1.375(10) . ?
C134 H134 0.9500 . ?
C134 C133 1.399(11) . ?
C134 C135 1.380(11) . ?
C53 C58 1.399(11) . ?
C53 C54 1.396(11) . ?
C144 H144 0.9500 . ?
C144 C145 1.390(11) . ?
C9 H9 0.9500 . ?
C9 C8 1.391(10) . ?
C177 C176 1.382(10) . ?
C177 C179 1.492(11) . ?
C45 H45 0.9500 . ?
C45 C46 1.371(10) . ?
C45 C44 1.379(11) . ?
C116 H116 0.9500 . ?
C116 C115 1.381(11) . ?
F30 C179 1.376(19) . ?
C176 H176 0.9500 . ?
C145 C147 1.50(3) . ?
C145 C1A 1.51(4) . ?
C162 H162 0.9500 . ?
C162 C157 1.396(9) . ?
C107 H107 1.0000 . ?
C107 C109 1.530(11) . ?
C107 C108 1.534(10) . ?
C23 C24 1.384(10) . ?
C23 C28 1.414(10) . ?
C157 B05T 1.641(11) . ?
C133 C138 1.412(10) . ?
C133 B06F 1.642(13) . ?
C128 H128 0.9500 . ?
C128 C129 1.380(11) . ?
C128 C127 1.385(11) . ?
C85 H85 0.9500 . ?
C85 C86 1.352(10) . ?
C85 C84 1.395(9) . ?
C137 C138 1.380(11) . ?
C137 C139 1.495(11) . ?
C137 C136 1.385(11) . ?
C104 H104 0.9500 . ?
C104 C103 1.376(11) . ?
C104 C105 1.378(10) . ?
C130 H130 0.9500 . ?
C130 C125 1.406(10) . ?
C130 C129 1.380(10) . ?
C126 H126 0.9500 . ?
C126 C125 1.405(11) . ?
C126 C127 1.372(11) . ?
C39 H39 0.9500 . ?
C39 C38 1.380(10) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C51 C50 1.518(10) . ?
C125 B06F 1.629(13) . ?
C86 H86 0.9500 . ?
C86 C87 1.380(10) . ?
C8 H8 0.9500 . ?
C8 C7 1.368(11) . ?
C13 H13 0.9500 . ?
C13 C14 1.359(10) . ?
C50 H50 1.0000 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C18 C17 1.518(11) . ?
F21 C155 1.320(12) . ?
C84 C92 1.521(10) . ?
C141 B06F 1.652(13) . ?
C37 H37 0.9500 . ?
C37 C38 1.371(10) . ?
C150 H150 0.9500 . ?
C150 C151 1.379(11) . ?
C150 C149 1.377(10) . ?
C138 H138 0.9500 . ?
C119 H119 1.0000 . ?
C119 C120 1.517(11) . ?
C119 C121 1.538(11) . ?
C72 C73 1.391(11) . ?
C72 C80 1.505(11) . ?
C7 H7 0.9500 . ?
C114 C115 1.377(10) . ?
C114 C122 1.517(11) . ?
C131 C129 1.498(12) . ?
C17 H17 1.0000 . ?
C17 C19 1.527(12) . ?
C103 H103 0.9500 . ?
F17 C140 1.348(13) . ?
C111 H11A 0.9800 . ?
C111 H11B 0.9800 . ?
C111 H11C 0.9800 . ?
F12 C147 1.35(3) . ?
C151 C152 1.360(11) . ?
C151 C155 1.471(12) . ?
C87 H87 0.9500 . ?
C99 H99 0.9500 . ?
C154 H154 0.9500 . ?
C154 C149 1.399(11) . ?
C154 C153 1.392(12) . ?
C58 C59 1.508(12) . ?
C58 C57 1.368(11) . ?
C172 F38A 1.39(3) . ?
C172 F36A 1.13(3) . ?
C172 F37A 1.48(3) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C30 C29 1.543(10) . ?
C46 C47 1.523(11) . ?
C163 F46A 1.351(19) . ?
C163 F45A 1.38(2) . ?
C163 F47A 1.33(2) . ?
C115 H115 0.9500 . ?
C109 H10A 0.9800 . ?
C109 H10B 0.9800 . ?
C109 H10C 0.9800 . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C44 H44 0.9500 . ?
C44 C43 1.386(11) . ?
C77 H77 1.0000 . ?
C77 C76 1.512(11) . ?
C77 C79 1.519(11) . ?
C77 C78 1.517(11) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C43 H43 0.9500 . ?
C47 H47 1.0000 . ?
C47 C49 1.544(11) . ?
C47 C48 1.500(12) . ?
C122 H122 1.0000 . ?
C122 C124 1.496(12) . ?
C122 C123 1.518(12) . ?
C38 H38 0.9500 . ?
C32 H32 1.0000 . ?
C32 C24 1.530(11) . ?
C32 C33 1.511(11) . ?
C32 C34 1.524(11) . ?
C179 F30A 1.422(17) . ?
C179 F31A 1.266(17) . ?
C179 F32A 1.331(18) . ?
C152 H152 0.9500 . ?
C152 C153 1.391(12) . ?
C112 H11D 0.9800 . ?
C112 H11E 0.9800 . ?
C112 H11F 0.9800 . ?
C14 H14 0.9500 . ?
C14 C15 1.399(10) . ?
C149 B06F 1.656(13) . ?
C92 H92 1.0000 . ?
C92 C93 1.505(12) . ?
C92 C94 1.519(10) . ?
C76 C75 1.396(11) . ?
F22 C156 1.27(3) . ?
C105 H105 0.9500 . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
C28 C29 1.518(11) . ?
C28 C27 1.369(11) . ?
C26 H26 0.9500 . ?
C26 C27 1.354(11) . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C120 H12A 0.9800 . ?
C120 H12B 0.9800 . ?
C120 H12C 0.9800 . ?
C135 C136 1.372(11) . ?
C135 C140 1.483(13) . ?
C54 C55 1.395(12) . ?
C54 C62 1.548(12) . ?
C136 H136 0.9500 . ?
C73 H73 0.9500 . ?
C73 C74 1.355(11) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C75 H75 0.9500 . ?
C75 C74 1.359(12) . ?
C80 H80 1.0000 . ?
C80 H80A 1.0000 . ?
C80 C81 1.62(2) . ?
C80 C82 1.46(2) . ?
C80 C82A 1.65(3) . ?
C80 C81A 1.45(2) . ?
C29 H29 1.0000 . ?
C29 C31 1.531(11) . ?
C59 H59 1.0000 . ?
C59 C61 1.527(12) . ?
C59 C60 1.522(12) . ?
C15 H15 0.9500 . ?
F24 C156 1.39(4) . ?
C108 H10D 0.9800 . ?
C108 H10E 0.9800 . ?
C108 H10F 0.9800 . ?
C127 C132 1.488(12) . ?
C140 F17A 1.43(2) . ?
C140 F18A 1.50(3) . ?
C140 F16A 1.28(2) . ?
C121 H12D 0.9800 . ?
C121 H12E 0.9800 . ?
C121 H12F 0.9800 . ?
C153 C156 1.459(14) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C57 H57 0.9500 . ?
C57 C56 1.385(13) . ?
C55 H55 0.9500 . ?
C55 C56 1.353(13) . ?
C155 F21A 1.64(3) . ?
C155 F20A 1.19(4) . ?
C155 F19A 1.28(3) . ?
C27 H27 0.9500 . ?
C56 H56 0.9500 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
F23 C156 1.36(3) . ?
C74 H74 0.9500 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62 1.0000 . ?
C62 C63 1.509(13) . ?
C62 C64 1.527(13) . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C124 H12G 0.9800 . ?
C124 H12H 0.9800 . ?
C124 H12I 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C123 H12J 0.9800 . ?
C123 H12K 0.9800 . ?
C123 H12L 0.9800 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C82A H82D 0.9800 . ?
C82A H82E 0.9800 . ?
C82A H82F 0.9800 . ?
C81A H81D 0.9800 . ?
C81A H81E 0.9800 . ?
C81A H81F 0.9800 . ?
F12A C1A 1.38(5) . ?
F10A C1A 1.39(5) . ?
F11A C1A 1.31(4) . ?
C156 F22A 1.48(2) . ?
C156 F23A 1.364(17) . ?
C156 F24A 1.29(2) . ?

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
C2 Pt1 Tl1 87.6(2) . . ?
C2 Pt1 C1 171.5(3) . . ?
C1 Pt1 Tl1 94.5(2) . . ?
C4 Pt2 Tl2 91.8(2) . . ?
C3 Pt2 Tl2 85.5(2) . . ?
C3 Pt2 C4 176.2(3) . . ?
C4 N4 C65 168.8(7) . . ?
C2 N2 C35 174.8(8) . . ?
C1 N1 C5 160.2(7) . . ?
C3 N3 C95 170.7(7) . . ?
C165 C170 H170 118.9 . . ?
C169 C170 H170 118.9 . . ?
C169 C170 C165 122.2(7) . . ?
C36 C35 N2 118.5(7) . . ?
C36 C35 C40 123.4(7) . . ?
C40 C35 N2 118.0(7) . . ?
C170 C165 B05T 122.2(6) . . ?
C166 C165 C170 115.0(7) . . ?
C166 C165 B05T 122.8(7) . . ?
C175 C174 H174 118.9 . . ?
C175 C174 C173 122.2(7) . . ?
C173 C174 H174 118.9 . . ?
C35 C36 C53 118.1(7) . . ?
C37 C36 C35 117.1(7) . . ?
C37 C36 C53 124.8(7) . . ?
C165 C166 H166 118.5 . . ?
C167 C166 C165 123.0(7) . . ?
C167 C166 H166 118.5 . . ?
C88 C83 C66 119.4(6) . . ?
C88 C83 C84 120.5(6) . . ?
C84 C83 C66 120.0(6) . . ?
C95 C96 C113 122.1(7) . . ?
C97 C96 C113 120.7(7) . . ?
C97 C96 C95 117.1(7) . . ?
C186 C181 B05T 120.1(7) . . ?
C182 C181 C186 114.9(7) . . ?
C182 C181 B05T 124.9(7) . . ?
C181 C186 H186 118.5 . . ?
C185 C186 C181 123.1(8) . . ?
C185 C186 H186 118.5 . . ?
C181 C182 H182 118.8 . . ?
C183 C182 C181 122.4(7) . . ?
C183 C182 H182 118.8 . . ?
C35 C40 C41 120.5(7) . . ?
C39 C40 C35 116.6(7) . . ?
C39 C40 C41 122.9(7) . . ?
C97 C98 H98 119.4 . . ?
C99 C98 H98 119.4 . . ?
C99 C98 C97 121.2(7) . . ?
C72 C71 C70 117.4(7) . . ?
C72 C71 C76 122.3(7) . . ?
C76 C71 C70 120.3(7) . . ?
N4 C4 Pt2 176.0(6) . . ?
C186 C185 C187 121.8(7) . . ?
C186 C185 C184 121.0(7) . . ?
C184 C185 C187 117.2(7) . . ?
N3 C3 Pt2 176.0(7) . . ?
C174 C175 C180 119.2(7) . . ?
C176 C175 C174 120.8(7) . . ?
C176 C175 C180 119.9(7) . . ?
C167 C168 H168 121.1 . . ?
C169 C168 H168 121.1 . . ?
C169 C168 C167 117.8(7) . . ?
C41 C42 C50 121.6(7) . . ?
C41 C42 C43 119.2(7) . . ?
C43 C42 C50 119.2(7) . . ?
C12 C11 C10 117.2(7) . . ?
C16 C11 C10 120.3(7) . . ?
C16 C11 C12 122.5(7) . . ?
C160 C159 C164 117.4(7) . . ?
C158 C159 C160 121.5(7) . . ?
C158 C159 C164 121.0(7) . . ?
C159 C160 H160 121.0 . . ?
C161 C160 C159 118.1(7) . . ?
C161 C160 H160 121.0 . . ?
F42 C187 C185 112.8(6) . . ?
F44 C187 F42 106.4(6) . . ?
F44 C187 F43 105.5(6) . . ?
F44 C187 C185 113.2(7) . . ?
F43 C187 F42 106.2(6) . . ?
F43 C187 C185 112.2(6) . . ?
C174 C173 B05T 120.0(7) . . ?
C178 C173 C174 116.0(7) . . ?
C178 C173 B05T 123.9(7) . . ?
C118 C113 C96 118.1(6) . . ?
C114 C113 C96 120.7(7) . . ?
C114 C113 C118 121.2(7) . . ?
C160 C161 C162 120.2(7) . . ?
C160 C161 C163 120.6(7) . . ?
C162 C161 C163 119.2(7) . . ?
C113 C118 C119 122.3(7) . . ?
C117 C118 C113 117.8(7) . . ?
C117 C118 C119 119.8(7) . . ?
F27 C180 F28 105.1(6) . . ?
F27 C180 F29 107.4(7) . . ?
F27 C180 C175 114.0(7) . . ?
F28 C180 C175 111.5(7) . . ?
F29 C180 F28 105.5(6) . . ?
F29 C180 C175 112.7(6) . . ?
C95 C100 C101 123.3(7) . . ?
C95 C100 C99 116.5(7) . . ?
C99 C100 C101 120.2(6) . . ?
C185 C184 H184 121.5 . . ?
C183 C184 C185 117.0(7) . . ?
C183 C184 H184 121.5 . . ?
C96 C95 N3 117.7(6) . . ?
C100 C95 N3 118.1(7) . . ?
C100 C95 C96 124.2(7) . . ?
C106 C101 C100 119.5(7) . . ?
C106 C101 C102 121.8(7) . . ?
C102 C101 C100 118.7(7) . . ?
C182 C183 C184 121.3(7) . . ?
C182 C183 C188 120.7(7) . . ?
C184 C183 C188 118.0(7) . . ?
C101 C106 C107 122.3(7) . . ?
C101 C106 C105 117.9(7) . . ?
C105 C106 C107 119.6(7) . . ?
C5 C10 C11 119.7(7) . . ?
C9 C10 C11 122.6(7) . . ?
C9 C10 C5 117.7(7) . . ?
C66 C67 H67 119.3 . . ?
C66 C67 C68 121.3(7) . . ?
C68 C67 H67 119.3 . . ?
F8 C148 C143 112.5(8) . . ?
F9 C148 F8 105.9(7) . . ?
F9 C148 F7 105.9(8) . . ?
F9 C148 C143 112.9(7) . . ?
F7 C148 F8 104.6(8) . . ?
F7 C148 C143 114.3(7) . . ?
C42 C41 C40 119.1(7) . . ?
C42 C41 C46 120.2(7) . . ?
C46 C41 C40 120.7(7) . . ?
C96 C97 C98 120.4(7) . . ?
C96 C97 H97 119.8 . . ?
C98 C97 H97 119.8 . . ?
C88 C89 H89 107.5 . . ?
C88 C89 C91 112.4(7) . . ?
C88 C89 C90 111.6(7) . . ?
C91 C89 H89 107.5 . . ?
C91 C89 C90 110.1(7) . . ?
C90 C89 H89 107.5 . . ?
C67 C66 C83 120.1(7) . . ?
C67 C66 C65 117.5(7) . . ?
C65 C66 C83 122.4(7) . . ?
C159 C158 H158 119.1 . . ?
C159 C158 C157 121.8(7) . . ?
C157 C158 H158 119.1 . . ?
C83 C88 C89 122.4(6) . . ?
C87 C88 C83 118.4(7) . . ?
C87 C88 C89 119.2(7) . . ?
C69 C70 C71 122.5(7) . . ?
C69 C70 C65 117.0(7) . . ?
C65 C70 C71 120.4(7) . . ?
N1 C5 C6 119.0(7) . . ?
C10 C5 N1 117.5(7) . . ?
C10 C5 C6 123.5(7) . . ?
C166 C167 C168 120.8(7) . . ?
C166 C167 C172 120.9(7) . . ?
C168 C167 C172 118.3(7) . . ?
C143 C142 H142 119.0 . . ?
C141 C142 H142 119.0 . . ?
C141 C142 C143 121.9(8) . . ?
C118 C117 H117 119.3 . . ?
C118 C117 C116 121.4(8) . . ?
C116 C117 H117 119.3 . . ?
C142 C143 C148 120.5(8) . . ?
C144 C143 C148 119.8(8) . . ?
C144 C143 C142 119.7(8) . . ?
C101 C102 C110 122.9(7) . . ?
C103 C102 C101 117.6(7) . . ?
C103 C102 C110 119.4(7) . . ?
C173 C178 H178 119.0 . . ?
C173 C178 C177 122.1(7) . . ?
C177 C178 H178 119.0 . . ?
C24 C25 H25 120.1 . . ?
C26 C25 H25 120.1 . . ?
C26 C25 C24 119.7(8) . . ?
C145 C146 H146 118.8 . . ?
C141 C146 H146 118.8 . . ?
C141 C146 C145 122.4(8) . . ?
C5 C6 C23 119.5(7) . . ?
C7 C6 C5 115.2(7) . . ?
C7 C6 C23 125.3(7) . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C50 C52 H52A 109.5 . . ?
C50 C52 H52B 109.5 . . ?
C50 C52 H52C 109.5 . . ?
F35 C171 F34 104.9(6) . . ?
F35 C171 C169 112.5(7) . . ?
F34 C171 C169 112.4(6) . . ?
F33 C171 F35 107.0(6) . . ?
F33 C171 F34 106.1(6) . . ?
F33 C171 C169 113.3(7) . . ?
C102 C110 H110 107.1 . . ?
C102 C110 C111 113.3(7) . . ?
C102 C110 C112 110.8(7) . . ?
C111 C110 H110 107.1 . . ?
C112 C110 H110 107.1 . . ?
C112 C110 C111 111.1(7) . . ?
C70 C69 H69 119.0 . . ?
C70 C69 C68 122.0(7) . . ?
C68 C69 H69 119.0 . . ?
C11 C12 C20 123.0(7) . . ?
C13 C12 C11 116.1(7) . . ?
C13 C12 C20 120.9(7) . . ?
C67 C68 H68 120.2 . . ?
C69 C68 C67 119.6(8) . . ?
C69 C68 H68 120.2 . . ?
C12 C20 H20 107.7 . . ?
C12 C20 C21 112.2(7) . . ?
C12 C20 C22 110.7(7) . . ?
C21 C20 H20 107.7 . . ?
C21 C20 C22 110.6(7) . . ?
C22 C20 H20 107.7 . . ?
C11 C16 C17 121.6(7) . . ?
C15 C16 C11 118.5(7) . . ?
C15 C16 C17 119.9(7) . . ?
C170 C169 C171 120.1(7) . . ?
C168 C169 C170 121.3(7) . . ?
C168 C169 C171 118.6(7) . . ?
C133 C134 H134 119.2 . . ?
C135 C134 H134 119.2 . . ?
C135 C134 C133 121.7(8) . . ?
N2 C2 Pt1 175.7(7) . . ?
C58 C53 C36 119.5(7) . . ?
C54 C53 C36 119.1(7) . . ?
C54 C53 C58 121.1(8) . . ?
N4 C65 C66 117.9(6) . . ?
N4 C65 C70 119.6(7) . . ?
C66 C65 C70 122.5(7) . . ?
C143 C144 H144 120.1 . . ?
C143 C144 C145 119.8(8) . . ?
C145 C144 H144 120.1 . . ?
C10 C9 H9 119.4 . . ?
C10 C9 C8 121.2(8) . . ?
C8 C9 H9 119.4 . . ?
C178 C177 C179 120.5(8) . . ?
C176 C177 C178 119.9(7) . . ?
C176 C177 C179 119.6(8) . . ?
C46 C45 H45 119.1 . . ?
C46 C45 C44 121.8(8) . . ?
C44 C45 H45 119.1 . . ?
C117 C116 H116 120.2 . . ?
C117 C116 C115 119.6(7) . . ?
C115 C116 H116 120.2 . . ?
C175 C176 C177 118.9(8) . . ?
C175 C176 H176 120.5 . . ?
C177 C176 H176 120.5 . . ?
C146 C145 C144 119.8(8) . . ?
C146 C145 C147 123.0(13) . . ?
C146 C145 C1A 116.2(18) . . ?
C144 C145 C147 116.8(13) . . ?
C144 C145 C1A 123.1(18) . . ?
C161 C162 H162 118.5 . . ?
C161 C162 C157 123.1(7) . . ?
C157 C162 H162 118.5 . . ?
C106 C107 H107 107.7 . . ?
C106 C107 C109 109.8(6) . . ?
C106 C107 C108 113.1(7) . . ?
C109 C107 H107 107.7 . . ?
C109 C107 C108 110.8(7) . . ?
C108 C107 H107 107.7 . . ?
C24 C23 C6 119.6(7) . . ?
C24 C23 C28 120.4(7) . . ?
C28 C23 C6 119.9(7) . . ?
C158 C157 B05T 122.9(6) . . ?
C162 C157 C158 115.3(7) . . ?
C162 C157 B05T 121.8(6) . . ?
C134 C133 C138 114.8(8) . . ?
C134 C133 B06F 124.6(7) . . ?
C138 C133 B06F 120.5(8) . . ?
C129 C128 H128 120.9 . . ?
C129 C128 C127 118.2(8) . . ?
C127 C128 H128 120.9 . . ?
C86 C85 H85 119.4 . . ?
C86 C85 C84 121.2(7) . . ?
C84 C85 H85 119.4 . . ?
C138 C137 C139 118.4(8) . . ?
C138 C137 C136 120.9(8) . . ?
C136 C137 C139 120.4(8) . . ?
C103 C104 H104 119.6 . . ?
C103 C104 C105 120.8(8) . . ?
C105 C104 H104 119.6 . . ?
C125 C130 H130 118.7 . . ?
C129 C130 H130 118.7 . . ?
C129 C130 C125 122.6(8) . . ?
C125 C126 H126 118.9 . . ?
C127 C126 H126 118.9 . . ?
C127 C126 C125 122.2(8) . . ?
C40 C39 H39 119.4 . . ?
C38 C39 C40 121.3(7) . . ?
C38 C39 H39 119.4 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
C130 C125 B06F 119.9(8) . . ?
C126 C125 C130 115.1(8) . . ?
C126 C125 B06F 124.9(8) . . ?
C85 C86 H86 119.4 . . ?
C85 C86 C87 121.2(7) . . ?
C87 C86 H86 119.4 . . ?
C9 C8 H8 120.3 . . ?
C7 C8 C9 119.4(8) . . ?
C7 C8 H8 120.3 . . ?
C12 C13 H13 118.9 . . ?
C14 C13 C12 122.1(8) . . ?
C14 C13 H13 118.9 . . ?
C42 C50 H50 107.1 . . ?
C52 C50 C42 114.4(6) . . ?
C52 C50 H50 107.1 . . ?
C51 C50 C42 108.8(6) . . ?
C51 C50 C52 111.9(7) . . ?
C51 C50 H50 107.1 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
C83 C84 C92 120.9(6) . . ?
C85 C84 C83 118.0(7) . . ?
C85 C84 C92 121.1(7) . . ?
F9AA C164 F7AA 106.4(6) . . ?
F9AA C164 F8AA 106.0(6) . . ?
F9AA C164 C159 112.9(6) . . ?
F7AA C164 C159 112.2(7) . . ?
F8AA C164 F7AA 106.3(6) . . ?
F8AA C164 C159 112.5(6) . . ?
C142 C141 B06F 123.7(7) . . ?
C146 C141 C142 116.3(8) . . ?
C146 C141 B06F 120.0(8) . . ?
C36 C37 H37 119.6 . . ?
C38 C37 C36 120.8(8) . . ?
C38 C37 H37 119.6 . . ?
F39 C188 F40 104.8(6) . . ?
F39 C188 C183 112.8(7) . . ?
F41 C188 F39 106.8(6) . . ?
F41 C188 F40 105.4(7) . . ?
F41 C188 C183 114.6(7) . . ?
F40 C188 C183 111.7(6) . . ?
C151 C150 H150 117.5 . . ?
C149 C150 H150 117.5 . . ?
C149 C150 C151 125.1(8) . . ?
C133 C138 H138 118.7 . . ?
C137 C138 C133 122.6(8) . . ?
C137 C138 H138 118.7 . . ?
C118 C119 H119 107.6 . . ?
C118 C119 C121 109.5(7) . . ?
C120 C119 C118 112.7(6) . . ?
C120 C119 H119 107.6 . . ?
C120 C119 C121 111.6(7) . . ?
C121 C119 H119 107.6 . . ?
C71 C72 C80 122.9(7) . . ?
C73 C72 C71 117.5(7) . . ?
C73 C72 C80 119.6(8) . . ?
C6 C7 H7 118.6 . . ?
C8 C7 C6 122.8(8) . . ?
C8 C7 H7 118.6 . . ?
C113 C114 C122 121.3(7) . . ?
C115 C114 C113 118.3(8) . . ?
C115 C114 C122 120.3(7) . . ?
F1 C131 C129 112.7(8) . . ?
F3 C131 F1 104.8(8) . . ?
F3 C131 F2 106.3(8) . . ?
F3 C131 C129 112.2(7) . . ?
F2 C131 F1 106.5(8) . . ?
F2 C131 C129 113.6(8) . . ?
C16 C17 H17 107.4 . . ?
C18 C17 C16 113.1(7) . . ?
C18 C17 H17 107.4 . . ?
C18 C17 C19 111.0(7) . . ?
C19 C17 C16 110.3(7) . . ?
C19 C17 H17 107.4 . . ?
C102 C103 H103 119.5 . . ?
C104 C103 C102 121.1(8) . . ?
C104 C103 H103 119.5 . . ?
C110 C111 H11A 109.5 . . ?
C110 C111 H11B 109.5 . . ?
C110 C111 H11C 109.5 . . ?
H11A C111 H11B 109.5 . . ?
H11A C111 H11C 109.5 . . ?
H11B C111 H11C 109.5 . . ?
C150 C151 C155 121.3(9) . . ?
C152 C151 C150 119.7(8) . . ?
C152 C151 C155 119.0(9) . . ?
C88 C87 H87 119.7 . . ?
C86 C87 C88 120.6(7) . . ?
C86 C87 H87 119.7 . . ?
C98 C99 C100 120.4(7) . . ?
C98 C99 H99 119.8 . . ?
C100 C99 H99 119.8 . . ?
C149 C154 H154 118.8 . . ?
C153 C154 H154 118.8 . . ?
C153 C154 C149 122.3(8) . . ?
C53 C58 C59 122.2(7) . . ?
C57 C58 C53 118.0(9) . . ?
C57 C58 C59 119.7(8) . . ?
F38 C172 F36 107.4(9) . . ?
F38 C172 C167 111.4(9) . . ?
F36 C172 C167 108.8(8) . . ?
F37 C172 F38 109.7(9) . . ?
F37 C172 F36 104.8(9) . . ?
F37 C172 C167 114.3(7) . . ?
F38A C172 C167 112.0(19) . . ?
F38A C172 F37A 104.1(18) . . ?
F36A C172 C167 120.8(17) . . ?
F36A C172 F38A 101(2) . . ?
F36A C172 F37A 110.7(17) . . ?
F37A C172 C167 106.8(11) . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
C41 C46 C47 120.4(7) . . ?
C45 C46 C41 118.8(7) . . ?
C45 C46 C47 120.7(7) . . ?
C128 C129 C130 120.6(8) . . ?
C128 C129 C131 120.2(8) . . ?
C130 C129 C131 119.1(8) . . ?
F47 C163 C161 107.2(12) . . ?
F45 C163 F47 104.8(15) . . ?
F45 C163 F46 106.5(11) . . ?
F45 C163 C161 119.3(13) . . ?
F46 C163 F47 102.6(11) . . ?
F46 C163 C161 114.7(10) . . ?
F46A C163 C161 111.6(11) . . ?
F46A C163 F45A 107.0(12) . . ?
F45A C163 C161 106.9(13) . . ?
F47A C163 C161 116.5(13) . . ?
F47A C163 F46A 106.2(12) . . ?
F47A C163 F45A 108.4(18) . . ?
C116 C115 H115 119.3 . . ?
C114 C115 C116 121.5(8) . . ?
C114 C115 H115 119.3 . . ?
C107 C109 H10A 109.5 . . ?
C107 C109 H10B 109.5 . . ?
C107 C109 H10C 109.5 . . ?
H10A C109 H10B 109.5 . . ?
H10A C109 H10C 109.5 . . ?
H10B C109 H10C 109.5 . . ?
C89 C91 H91A 109.5 . . ?
C89 C91 H91B 109.5 . . ?
C89 C91 H91C 109.5 . . ?
H91A C91 H91B 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C45 C44 H44 120.1 . . ?
C45 C44 C43 119.8(8) . . ?
C43 C44 H44 120.1 . . ?
C76 C77 H77 108.0 . . ?
C76 C77 C79 113.2(7) . . ?
C76 C77 C78 111.9(7) . . ?
C79 C77 H77 108.0 . . ?
C78 C77 H77 108.0 . . ?
C78 C77 C79 107.7(7) . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C42 C43 H43 119.9 . . ?
C44 C43 C42 120.1(8) . . ?
C44 C43 H43 119.9 . . ?
C46 C47 H47 108.6 . . ?
C46 C47 C49 110.4(7) . . ?
C49 C47 H47 108.6 . . ?
C48 C47 C46 111.9(7) . . ?
C48 C47 H47 108.6 . . ?
C48 C47 C49 108.7(8) . . ?
C114 C122 H122 107.5 . . ?
C114 C122 C123 112.7(8) . . ?
C124 C122 C114 111.8(7) . . ?
C124 C122 H122 107.5 . . ?
C124 C122 C123 109.6(8) . . ?
C123 C122 H122 107.5 . . ?
N1 C1 Pt1 171.5(7) . . ?
C39 C38 H38 119.6 . . ?
C37 C38 C39 120.7(8) . . ?
C37 C38 H38 119.6 . . ?
C24 C32 H32 107.5 . . ?
C33 C32 H32 107.5 . . ?
C33 C32 C24 112.5(7) . . ?
C33 C32 C34 110.0(8) . . ?
C34 C32 H32 107.5 . . ?
C34 C32 C24 111.6(7) . . ?
F32 C179 F31 112.8(16) . . ?
F32 C179 C177 115.7(16) . . ?
F32 C179 F30 104.7(14) . . ?
F31 C179 C177 106.5(12) . . ?
F30 C179 F31 104.8(12) . . ?
F30 C179 C177 111.9(11) . . ?
F30A C179 C177 109.9(10) . . ?
F31A C179 C177 119.1(11) . . ?
F31A C179 F30A 103.7(10) . . ?
F31A C179 F32A 106.6(13) . . ?
F32A C179 C177 113.3(12) . . ?
F32A C179 F30A 102.6(11) . . ?
C151 C152 H152 120.8 . . ?
C151 C152 C153 118.3(9) . . ?
C153 C152 H152 120.8 . . ?
C110 C112 H11D 109.5 . . ?
C110 C112 H11E 109.5 . . ?
C110 C112 H11F 109.5 . . ?
H11D C112 H11E 109.5 . . ?
H11D C112 H11F 109.5 . . ?
H11E C112 H11F 109.5 . . ?
C13 C14 H14 120.0 . . ?
C13 C14 C15 120.1(7) . . ?
C15 C14 H14 120.0 . . ?
C150 C149 C154 114.0(8) . . ?
C150 C149 B06F 124.5(7) . . ?
C154 C149 B06F 121.4(7) . . ?
C84 C92 H92 107.8 . . ?
C93 C92 C84 110.1(7) . . ?
C93 C92 H92 107.8 . . ?
C93 C92 C94 109.6(7) . . ?
C94 C92 C84 113.5(6) . . ?
C94 C92 H92 107.8 . . ?
C71 C76 C77 121.2(7) . . ?
C75 C76 C71 116.6(8) . . ?
C75 C76 C77 122.2(8) . . ?
C25 C24 C32 117.9(8) . . ?
C23 C24 C25 119.7(8) . . ?
C23 C24 C32 122.4(7) . . ?
C106 C105 H105 119.6 . . ?
C104 C105 C106 120.8(8) . . ?
C104 C105 H105 119.6 . . ?
C89 C90 H90A 109.5 . . ?
C89 C90 H90B 109.5 . . ?
C89 C90 H90C 109.5 . . ?
H90A C90 H90B 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C92 C93 H93A 109.5 . . ?
C92 C93 H93B 109.5 . . ?
C92 C93 H93C 109.5 . . ?
H93A C93 H93B 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C23 C28 C29 121.8(7) . . ?
C27 C28 C23 117.2(8) . . ?
C27 C28 C29 120.9(8) . . ?
F15 C139 F14 105.1(7) . . ?
F15 C139 F13 107.3(8) . . ?
F15 C139 C137 114.2(8) . . ?
F14 C139 C137 112.0(8) . . ?
F13 C139 F14 105.0(8) . . ?
F13 C139 C137 112.6(8) . . ?
C25 C26 H26 120.1 . . ?
C27 C26 C25 119.8(8) . . ?
C27 C26 H26 120.1 . . ?
C92 C94 H94A 109.5 . . ?
C92 C94 H94B 109.5 . . ?
C92 C94 H94C 109.5 . . ?
H94A C94 H94B 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C119 C120 H12A 109.5 . . ?
C119 C120 H12B 109.5 . . ?
C119 C120 H12C 109.5 . . ?
H12A C120 H12B 109.5 . . ?
H12A C120 H12C 109.5 . . ?
H12B C120 H12C 109.5 . . ?
C134 C135 C140 118.0(8) . . ?
C136 C135 C134 122.7(8) . . ?
C136 C135 C140 119.3(9) . . ?
C53 C54 C62 121.8(8) . . ?
C55 C54 C53 118.3(8) . . ?
C55 C54 C62 119.9(9) . . ?
C137 C136 H136 121.5 . . ?
C135 C136 C137 117.0(8) . . ?
C135 C136 H136 121.5 . . ?
C72 C73 H73 119.5 . . ?
C74 C73 C72 121.1(8) . . ?
C74 C73 H73 119.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C181 B05T C165 109.1(6) . . ?
C181 B05T C173 109.4(6) . . ?
C173 B05T C165 109.3(6) . . ?
C157 B05T C165 110.3(6) . . ?
C157 B05T C181 109.7(6) . . ?
C157 B05T C173 109.0(6) . . ?
C76 C75 H75 119.3 . . ?
C74 C75 C76 121.4(8) . . ?
C74 C75 H75 119.3 . . ?
C72 C80 H80 106.6 . . ?
C72 C80 H80A 110.4 . . ?
C72 C80 C81 106.4(11) . . ?
C72 C80 C82A 102.2(13) . . ?
C81 C80 H80 106.6 . . ?
C82 C80 C72 120.6(14) . . ?
C82 C80 H80 106.6 . . ?
C82 C80 C81 109.4(12) . . ?
C82A C80 H80A 110.4 . . ?
C81A C80 C72 116.3(12) . . ?
C81A C80 H80A 110.4 . . ?
C81A C80 C82A 106.6(13) . . ?
C30 C29 H29 107.8 . . ?
C28 C29 C30 112.2(7) . . ?
C28 C29 H29 107.8 . . ?
C28 C29 C31 110.5(7) . . ?
C31 C29 C30 110.6(7) . . ?
C31 C29 H29 107.8 . . ?
C58 C59 H59 107.1 . . ?
C58 C59 C61 113.4(8) . . ?
C58 C59 C60 110.2(8) . . ?
C61 C59 H59 107.1 . . ?
C60 C59 H59 107.1 . . ?
C60 C59 C61 111.5(8) . . ?
C16 C15 C14 120.7(7) . . ?
C16 C15 H15 119.6 . . ?
C14 C15 H15 119.6 . . ?
C107 C108 H10D 109.5 . . ?
C107 C108 H10E 109.5 . . ?
C107 C108 H10F 109.5 . . ?
H10D C108 H10E 109.5 . . ?
H10D C108 H10F 109.5 . . ?
H10E C108 H10F 109.5 . . ?
C128 C127 C132 120.9(8) . . ?
C126 C127 C128 121.2(8) . . ?
C126 C127 C132 117.9(8) . . ?
F18 C140 F16 107.7(12) . . ?
F18 C140 F17 108.1(11) . . ?
F18 C140 C135 115.5(11) . . ?
F16 C140 C135 108.9(10) . . ?
F17 C140 F16 102.9(9) . . ?
F17 C140 C135 112.9(9) . . ?
C135 C140 F18A 109.5(13) . . ?
F17A C140 C135 114.6(11) . . ?
F17A C140 F18A 95.2(14) . . ?
F16A C140 C135 128.6(15) . . ?
F16A C140 F17A 104.5(14) . . ?
F16A C140 F18A 98.2(17) . . ?
C119 C121 H12D 109.5 . . ?
C119 C121 H12E 109.5 . . ?
C119 C121 H12F 109.5 . . ?
H12D C121 H12E 109.5 . . ?
H12D C121 H12F 109.5 . . ?
H12E C121 H12F 109.5 . . ?
C154 C153 C156 120.6(9) . . ?
C152 C153 C154 120.5(9) . . ?
C152 C153 C156 118.9(10) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C58 C57 H57 119.2 . . ?
C58 C57 C56 121.7(9) . . ?
C56 C57 H57 119.2 . . ?
C54 C55 H55 119.5 . . ?
C56 C55 C54 120.9(10) . . ?
C56 C55 H55 119.5 . . ?
F19 C155 C151 114.8(8) . . ?
F20 C155 F19 101.2(8) . . ?
F20 C155 C151 111.7(9) . . ?
F21 C155 F19 103.7(9) . . ?
F21 C155 F20 107.8(10) . . ?
F21 C155 C151 116.3(9) . . ?
C151 C155 F21A 102.5(11) . . ?
F20A C155 C151 116(2) . . ?
F20A C155 F21A 95(2) . . ?
F20A C155 F19A 134(3) . . ?
F19A C155 C151 107.3(14) . . ?
F19A C155 F21A 89.6(16) . . ?
F5 C132 C127 111.2(7) . . ?
F4 C132 F5 104.6(7) . . ?
F4 C132 C127 113.7(8) . . ?
F6 C132 F5 105.4(8) . . ?
F6 C132 F4 106.3(8) . . ?
F6 C132 C127 114.8(8) . . ?
C28 C27 H27 118.4 . . ?
C26 C27 C28 123.1(8) . . ?
C26 C27 H27 118.4 . . ?
C57 C56 H56 120.0 . . ?
C55 C56 C57 120.0(10) . . ?
C55 C56 H56 120.0 . . ?
C77 C79 H79A 109.5 . . ?
C77 C79 H79B 109.5 . . ?
C77 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C73 C74 C75 121.1(8) . . ?
C73 C74 H74 119.5 . . ?
C75 C74 H74 119.5 . . ?
C133 B06F C141 110.8(8) . . ?
C133 B06F C149 109.1(7) . . ?
C125 B06F C133 107.9(7) . . ?
C125 B06F C141 109.4(7) . . ?
C125 B06F C149 109.5(7) . . ?
C141 B06F C149 110.1(7) . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C59 C61 H61A 109.5 . . ?
C59 C61 H61B 109.5 . . ?
C59 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C54 C62 H62 107.7 . . ?
C63 C62 C54 111.2(9) . . ?
C63 C62 H62 107.7 . . ?
C63 C62 C64 109.5(9) . . ?
C64 C62 C54 113.0(9) . . ?
C64 C62 H62 107.7 . . ?
C77 C78 H78A 109.5 . . ?
C77 C78 H78B 109.5 . . ?
C77 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
F10 C147 F11 105.3(18) . . ?
F10 C147 C145 117(2) . . ?
F10 C147 F12 101.5(18) . . ?
F11 C147 C145 111.5(17) . . ?
F12 C147 F11 104(2) . . ?
F12 C147 C145 116.8(17) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C122 C124 H12G 109.5 . . ?
C122 C124 H12H 109.5 . . ?
C122 C124 H12I 109.5 . . ?
H12G C124 H12H 109.5 . . ?
H12G C124 H12I 109.5 . . ?
H12H C124 H12I 109.5 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C122 C123 H12J 109.5 . . ?
C122 C123 H12K 109.5 . . ?
C122 C123 H12L 109.5 . . ?
H12J C123 H12K 109.5 . . ?
H12J C123 H12L 109.5 . . ?
H12K C123 H12L 109.5 . . ?
C80 C81 H81A 109.5 . . ?
C80 C81 H81B 109.5 . . ?
C80 C81 H81C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C62 C64 H64A 109.5 . . ?
C62 C64 H64B 109.5 . . ?
C62 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C80 C82 H82A 109.5 . . ?
C80 C82 H82B 109.5 . . ?
C80 C82 H82C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C80 C82A H82D 109.5 . . ?
C80 C82A H82E 109.5 . . ?
C80 C82A H82F 109.5 . . ?
H82D C82A H82E 109.5 . . ?
H82D C82A H82F 109.5 . . ?
H82E C82A H82F 109.5 . . ?
C80 C81A H81D 109.5 . . ?
C80 C81A H81E 109.5 . . ?
C80 C81A H81F 109.5 . . ?
H81D C81A H81E 109.5 . . ?
H81D C81A H81F 109.5 . . ?
H81E C81A H81F 109.5 . . ?
F12A C1A C145 107(3) . . ?
F12A C1A F10A 114(3) . . ?
F10A C1A C145 108(3) . . ?
F11A C1A C145 115(3) . . ?
F11A C1A F12A 108(4) . . ?
F11A C1A F10A 105(3) . . ?
F22 C156 F24 93(2) . . ?
F22 C156 C153 116(2) . . ?
F22 C156 F23 110.0(18) . . ?
F24 C156 C153 119.6(17) . . ?
C153 C156 F22A 107.8(13) . . ?
F23 C156 F24 99(2) . . ?
F23 C156 C153 115.6(14) . . ?
F23A C156 C153 114.8(12) . . ?
F23A C156 F22A 97.0(15) . . ?
F24A C156 C153 112.2(15) . . ?
F24A C156 F22A 106.4(15) . . ?
F24A C156 F23A 116.7(15) . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_PLAT308_JFig1197            
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PROBLEM: Single Bonded Metal Atom (Unusual !) ...........        Tl2 Check 
RESPONSE: Tl's have close contacts with the DIPP rings.
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# end Validation Reply Form
