# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
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# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
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data_mo_d8v17144_0m
_database_code_depnum_ccdc_archive 'CCDC 1936618'
loop_
_audit_author_name
_audit_author_address
'Zhang jun'
;East China University of Science and Technology
China
;
_audit_update_record             
;
2019-06-26 deposited with the CCDC.	2020-05-05 downloaded from the CCDC.
;
_audit_creation_date             2017-06-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2014/8
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H58 Au N3'
_chemical_formula_sum            'C48 H58 Au N3'
_chemical_formula_weight         873.94
_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'
Au Au -2.0133 8.8022 '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'

_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                   10.7970(12)
_cell_length_b                   16.6498(18)
_cell_length_c                   24.697(3)
_cell_angle_alpha                90
_cell_angle_beta                 95.768(4)
_cell_angle_gamma                90
_cell_volume                     4417.2(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6470
_cell_measurement_temperature    301(2)
_cell_measurement_theta_max      25.008
_cell_measurement_theta_min      2.337
_shelx_estimated_absorpt_T_max   0.936
_shelx_estimated_absorpt_T_min   0.688
_exptl_absorpt_coefficient_mu    3.364
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5182
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1459 before and 0.0872 after correction. The Ratio of minimum to maximum transmission is 0.6945. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.314
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1784
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1217
_diffrn_reflns_av_unetI/netI     0.0957
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            43661
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_min         2.447
_diffrn_ambient_temperature      301.47
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5425
_reflns_number_total             8678
_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 v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.137
_refine_diff_density_min         -0.904
_refine_diff_density_rms         0.110
_refine_ls_extinction_coef       0.00072(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/8 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     482
_refine_ls_number_reflns         8678
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.1095
_refine_ls_R_factor_gt           0.0555
_refine_ls_restrained_S_all      1.050
_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)+(0.0221P)²+6.7170P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0938
_refine_ls_wR_factor_ref         0.1146
_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
C26 \\sim C27 \\sim C28: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02
3.a Ternary CH refined with riding coordinates:
 C11(H11), C14(H14), C23(H23), C26(H26), C43(H43), C46(H46)
3.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C7(H7), C8(H8), C9(H9), C19(H19), C20(H20), C21(H21),
 C31(H31), C32(H32), C33(H33), C34(H34), C36(H36), C39(H39), C40(H40), C41(H41)
3.c Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C15(H15A,H15B,H15C), C16(H16A,H16B,
 H16C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C27(H27A,H27B,H27C), C28(H28A,
 H28B,H28C), C44(H44A,H44B,H44C), C45(H45A,H45B,H45C), C47(H47A,H47B,H47C),
 C48(H48A,H48B,H48C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.44170(3) 0.26373(2) 0.49602(2) 0.05093(13) Uani 1 1 d . . . . .
N1 N 0.4284(5) 0.1969(3) 0.6089(2) 0.0452(14) Uani 1 1 d . . . . .
N2 N 0.3919(5) 0.3233(3) 0.6085(2) 0.0431(14) Uani 1 1 d . . . . .
N3 N 0.7380(7) 0.2988(4) 0.2729(3) 0.0709(19) Uani 1 1 d . . . . .
C1 C 0.4223(6) 0.2623(4) 0.5765(3) 0.0416(16) Uani 1 1 d . . . . .
C2 C 0.4476(7) 0.2605(4) 0.4149(3) 0.0493(19) Uani 1 1 d . . . . .
C3 C 0.3790(7) 0.2958(4) 0.6604(3) 0.055(2) Uani 1 1 d . . . . .
H3 H 0.3585 0.3263 0.6897 0.066 Uiso 1 1 calc R . . . .
C4 C 0.4015(7) 0.2175(4) 0.6603(3) 0.058(2) Uani 1 1 d . . . . .
H4 H 0.3995 0.1828 0.6897 0.069 Uiso 1 1 calc R . . . .
C5 C 0.3689(7) 0.4056(4) 0.5910(3) 0.0502(19) Uani 1 1 d . . . . .
C6 C 0.2515(8) 0.4254(5) 0.5658(3) 0.062(2) Uani 1 1 d . . . . .
C7 C 0.2330(10) 0.5056(6) 0.5524(4) 0.087(3) Uani 1 1 d . . . . .
H7 H 0.1553 0.5218 0.5365 0.105 Uiso 1 1 calc R . . . .
C8 C 0.3237(14) 0.5611(6) 0.5618(5) 0.111(4) Uani 1 1 d . . . . .
H8 H 0.3082 0.6144 0.5522 0.133 Uiso 1 1 calc R . . . .
C9 C 0.4361(11) 0.5393(5) 0.5850(4) 0.088(3) Uani 1 1 d . . . . .
H9 H 0.4980 0.5782 0.5900 0.106 Uiso 1 1 calc R . . . .
C10 C 0.4646(9) 0.4613(5) 0.6019(3) 0.063(2) Uani 1 1 d . . . . .
C11 C 0.5903(8) 0.4390(5) 0.6289(4) 0.076(3) Uani 1 1 d . . . . .
H11 H 0.5865 0.3830 0.6409 0.091 Uiso 1 1 calc R . . . .
C12 C 0.6879(10) 0.4447(8) 0.5906(5) 0.153(5) Uani 1 1 d . . . . .
H12A H 0.6721 0.4054 0.5623 0.230 Uiso 1 1 calc GR . . . .
H12B H 0.7681 0.4350 0.6100 0.230 Uiso 1 1 calc GR . . . .
H12C H 0.6865 0.4974 0.5748 0.230 Uiso 1 1 calc GR . . . .
C13 C 0.6268(10) 0.4904(6) 0.6784(4) 0.120(4) Uani 1 1 d . . . . .
H13A H 0.6333 0.5454 0.6675 0.179 Uiso 1 1 calc GR . . . .
H13B H 0.7056 0.4725 0.6957 0.179 Uiso 1 1 calc GR . . . .
H13C H 0.5647 0.4857 0.7035 0.179 Uiso 1 1 calc GR . . . .
C14 C 0.1492(9) 0.3646(5) 0.5544(4) 0.082(3) Uani 1 1 d . . . . .
H14 H 0.1816 0.3126 0.5678 0.099 Uiso 1 1 calc R . . . .
C15 C 0.1108(10) 0.3559(7) 0.4940(5) 0.129(4) Uani 1 1 d . . . . .
H15A H 0.0879 0.4076 0.4789 0.194 Uiso 1 1 calc GR . . . .
H15B H 0.0410 0.3201 0.4885 0.194 Uiso 1 1 calc GR . . . .
H15C H 0.1791 0.3347 0.4765 0.194 Uiso 1 1 calc GR . . . .
C16 C 0.0349(11) 0.3833(8) 0.5832(5) 0.157(5) Uani 1 1 d . . . . .
H16A H 0.0531 0.3738 0.6215 0.235 Uiso 1 1 calc GR . . . .
H16B H -0.0326 0.3494 0.5691 0.235 Uiso 1 1 calc GR . . . .
H16C H 0.0120 0.4385 0.5772 0.235 Uiso 1 1 calc GR . . . .
C17 C 0.4439(7) 0.1145(4) 0.5917(3) 0.0457(18) Uani 1 1 d . . . . .
C18 C 0.5604(8) 0.0789(5) 0.6022(3) 0.062(2) Uani 1 1 d . . . . .
C19 C 0.5678(10) -0.0010(5) 0.5884(4) 0.082(3) Uani 1 1 d . . . . .
H19 H 0.6435 -0.0276 0.5957 0.098 Uiso 1 1 calc R . . . .
C20 C 0.4680(11) -0.0424(5) 0.5645(4) 0.087(3) Uani 1 1 d . . . . .
H20 H 0.4766 -0.0961 0.5553 0.105 Uiso 1 1 calc R . . . .
C21 C 0.3552(9) -0.0053(5) 0.5540(4) 0.073(3) Uani 1 1 d . . . . .
H21 H 0.2879 -0.0343 0.5376 0.087 Uiso 1 1 calc R . . . .
C22 C 0.3393(8) 0.0747(4) 0.5671(3) 0.057(2) Uani 1 1 d . . . . .
C23 C 0.2137(7) 0.1141(5) 0.5562(4) 0.073(3) Uani 1 1 d . . . . .
H23 H 0.2257 0.1716 0.5633 0.088 Uiso 1 1 calc R . . . .
C24 C 0.1594(11) 0.1057(8) 0.4977(5) 0.148(5) Uani 1 1 d . . . . .
H24A H 0.2156 0.1286 0.4742 0.223 Uiso 1 1 calc GR . . . .
H24B H 0.0810 0.1333 0.4926 0.223 Uiso 1 1 calc GR . . . .
H24C H 0.1471 0.0499 0.4891 0.223 Uiso 1 1 calc GR . . . .
C25 C 0.1241(10) 0.0848(8) 0.5933(5) 0.139(5) Uani 1 1 d . . . . .
H25A H 0.1181 0.0274 0.5908 0.208 Uiso 1 1 calc GR . . . .
H25B H 0.0439 0.1082 0.5831 0.208 Uiso 1 1 calc GR . . . .
H25C H 0.1523 0.0999 0.6300 0.208 Uiso 1 1 calc GR . . . .
C26 C 0.6729(9) 0.1243(6) 0.6267(4) 0.096(3) Uani 1 1 d . U . . .
H26 H 0.6436 0.1745 0.6418 0.115 Uiso 1 1 calc R . . . .
C27 C 0.7466(12) 0.0790(8) 0.6727(5) 0.173(5) Uani 1 1 d . U . . .
H27A H 0.6966 0.0727 0.7024 0.260 Uiso 1 1 calc GR . . . .
H27B H 0.8206 0.1087 0.6848 0.260 Uiso 1 1 calc GR . . . .
H27C H 0.7693 0.0271 0.6599 0.260 Uiso 1 1 calc GR . . . .
C28 C 0.7549(10) 0.1460(8) 0.5825(5) 0.148(5) Uani 1 1 d . U . . .
H28A H 0.7756 0.0982 0.5636 0.222 Uiso 1 1 calc GR . . . .
H28B H 0.8298 0.1710 0.5986 0.222 Uiso 1 1 calc GR . . . .
H28C H 0.7112 0.1825 0.5572 0.222 Uiso 1 1 calc GR . . . .
C29 C 0.4476(8) 0.2544(4) 0.3704(4) 0.067(2) Uani 1 1 d . . . . .
C30 C 0.4342(8) 0.2436(5) 0.3094(4) 0.069(2) Uani 1 1 d . . . . .
C31 C 0.3207(9) 0.2139(7) 0.2851(4) 0.106(4) Uani 1 1 d . . . . .
H31 H 0.2569 0.2035 0.3068 0.127 Uiso 1 1 calc R . . . .
C32 C 0.3012(11) 0.1999(8) 0.2311(5) 0.123(4) Uani 1 1 d . . . . .
H32 H 0.2247 0.1809 0.2156 0.147 Uiso 1 1 calc R . . . .
C33 C 0.3962(12) 0.2141(8) 0.1996(4) 0.119(4) Uani 1 1 d . . . . .
H33 H 0.3842 0.2030 0.1625 0.143 Uiso 1 1 calc R . . . .
C34 C 0.5089(9) 0.2445(6) 0.2214(4) 0.088(3) Uani 1 1 d . . . . .
H34 H 0.5716 0.2547 0.1991 0.106 Uiso 1 1 calc R . . . .
C35 C 0.5283(8) 0.2595(5) 0.2761(3) 0.063(2) Uani 1 1 d . . . . .
C36 C 0.6482(8) 0.2895(5) 0.3002(3) 0.066(2) Uani 1 1 d . . . . .
H36 H 0.6579 0.3020 0.3371 0.079 Uiso 1 1 calc R . . . .
C37 C 0.8555(8) 0.3258(5) 0.2990(3) 0.068(2) Uani 1 1 d . . . . .
C38 C 0.9308(9) 0.2727(6) 0.3317(4) 0.076(2) Uani 1 1 d . . . . .
C39 C 1.0473(10) 0.3014(7) 0.3535(4) 0.101(3) Uani 1 1 d . . . . .
H39 H 1.0997 0.2678 0.3754 0.121 Uiso 1 1 calc R . . . .
C40 C 1.0856(10) 0.3767(8) 0.3434(5) 0.110(4) Uani 1 1 d . . . . .
H40 H 1.1629 0.3943 0.3590 0.132 Uiso 1 1 calc R . . . .
C41 C 1.0113(11) 0.4278(7) 0.3103(5) 0.100(3) Uani 1 1 d . . . . .
H41 H 1.0395 0.4794 0.3040 0.120 Uiso 1 1 calc R . . . .
C42 C 0.8977(10) 0.4046(5) 0.2866(4) 0.074(3) Uani 1 1 d . . . . .
C43 C 0.8145(10) 0.4593(6) 0.2505(4) 0.091(3) Uani 1 1 d . . . . .
H43 H 0.7629 0.4253 0.2249 0.109 Uiso 1 1 calc R . . . .
C44 C 0.8854(11) 0.5177(6) 0.2168(4) 0.125(4) Uani 1 1 d . . . . .
H44A H 0.9273 0.5571 0.2404 0.188 Uiso 1 1 calc GR . . . .
H44B H 0.8278 0.5440 0.1904 0.188 Uiso 1 1 calc GR . . . .
H44C H 0.9455 0.4885 0.1984 0.188 Uiso 1 1 calc GR . . . .
C45 C 0.7279(11) 0.5054(7) 0.2837(5) 0.142(5) Uani 1 1 d . . . . .
H45A H 0.6801 0.4682 0.3028 0.213 Uiso 1 1 calc GR . . . .
H45B H 0.6728 0.5379 0.2599 0.213 Uiso 1 1 calc GR . . . .
H45C H 0.7758 0.5392 0.3093 0.213 Uiso 1 1 calc GR . . . .
C46 C 0.8898(9) 0.1877(6) 0.3432(4) 0.093(3) Uani 1 1 d . . . . .
H46 H 0.8191 0.1747 0.3166 0.112 Uiso 1 1 calc R . . . .
C47 C 0.9943(11) 0.1276(7) 0.3352(5) 0.137(5) Uani 1 1 d . . . . .
H47A H 1.0190 0.1331 0.2991 0.206 Uiso 1 1 calc GR . . . .
H47B H 0.9648 0.0739 0.3401 0.206 Uiso 1 1 calc GR . . . .
H47C H 1.0644 0.1381 0.3613 0.206 Uiso 1 1 calc GR . . . .
C48 C 0.8460(10) 0.1805(7) 0.3993(5) 0.135(5) Uani 1 1 d . . . . .
H48A H 0.9147 0.1903 0.4264 0.203 Uiso 1 1 calc GR . . . .
H48B H 0.8140 0.1275 0.4040 0.203 Uiso 1 1 calc GR . . . .
H48C H 0.7817 0.2193 0.4032 0.203 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 C1 2.019(7) . ?
Au1 C2 2.011(7) . ?
N1 C1 1.348(8) . ?
N1 C4 1.375(8) . ?
N1 C17 1.451(8) . ?
N2 C1 1.348(8) . ?
N2 C3 1.381(8) . ?
N2 C5 1.451(8) . ?
N3 C36 1.246(9) . ?
N3 C37 1.437(10) . ?
C2 C29 1.106(10) . ?
C3 H3 0.9300 . ?
C3 C4 1.326(9) . ?
C4 H4 0.9300 . ?
C5 C6 1.395(10) . ?
C5 C10 1.395(10) . ?
C6 C7 1.385(10) . ?
C6 C14 1.504(11) . ?
C7 H7 0.9300 . ?
C7 C8 1.350(13) . ?
C8 H8 0.9300 . ?
C8 C9 1.338(13) . ?
C9 H9 0.9300 . ?
C9 C10 1.389(11) . ?
C10 C11 1.497(11) . ?
C11 H11 0.9800 . ?
C11 C12 1.488(12) . ?
C11 C13 1.512(11) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14 0.9800 . ?
C14 C15 1.513(12) . ?
C14 C16 1.517(13) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 C18 1.391(10) . ?
C17 C22 1.395(10) . ?
C18 C19 1.378(11) . ?
C18 C26 1.506(12) . ?
C19 H19 0.9300 . ?
C19 C20 1.363(12) . ?
C20 H20 0.9300 . ?
C20 C21 1.367(11) . ?
C21 H21 0.9300 . ?
C21 C22 1.385(10) . ?
C22 C23 1.506(10) . ?
C23 H23 0.9800 . ?
C23 C24 1.509(12) . ?
C23 C25 1.480(12) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26 0.9800 . ?
C26 C27 1.520(13) . ?
C26 C28 1.518(13) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 C30 1.508(12) . ?
C30 C31 1.399(12) . ?
C30 C35 1.397(11) . ?
C31 H31 0.9300 . ?
C31 C32 1.349(13) . ?
C32 H32 0.9300 . ?
C32 C33 1.370(14) . ?
C33 H33 0.9300 . ?
C33 C34 1.377(13) . ?
C34 H34 0.9300 . ?
C34 C35 1.368(11) . ?
C35 C36 1.458(10) . ?
C36 H36 0.9300 . ?
C37 C38 1.401(11) . ?
C37 C42 1.433(11) . ?
C38 C39 1.402(12) . ?
C38 C46 1.517(12) . ?
C39 H39 0.9300 . ?
C39 C40 1.350(13) . ?
C40 H40 0.9300 . ?
C40 C41 1.381(14) . ?
C41 H41 0.9300 . ?
C41 C42 1.360(12) . ?
C42 C43 1.506(12) . ?
C43 H43 0.9800 . ?
C43 C44 1.533(12) . ?
C43 C45 1.512(12) . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 H46 0.9800 . ?
C46 C47 1.536(13) . ?
C46 C48 1.514(13) . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 Au1 C1 175.3(3) . . ?
C1 N1 C4 110.2(5) . . ?
C1 N1 C17 126.1(6) . . ?
C4 N1 C17 123.2(6) . . ?
C1 N2 C3 110.4(5) . . ?
C1 N2 C5 125.5(6) . . ?
C3 N2 C5 124.0(6) . . ?
C36 N3 C37 119.7(7) . . ?
N1 C1 Au1 126.2(5) . . ?
N2 C1 Au1 128.6(5) . . ?
N2 C1 N1 105.1(5) . . ?
C29 C2 Au1 175.8(7) . . ?
N2 C3 H3 126.6 . . ?
C4 C3 N2 106.8(6) . . ?
C4 C3 H3 126.6 . . ?
N1 C4 H4 126.2 . . ?
C3 C4 N1 107.5(6) . . ?
C3 C4 H4 126.2 . . ?
C6 C5 N2 118.5(6) . . ?
C10 C5 N2 118.1(7) . . ?
C10 C5 C6 123.4(7) . . ?
C5 C6 C14 122.8(7) . . ?
C7 C6 C5 116.0(8) . . ?
C7 C6 C14 121.2(8) . . ?
C6 C7 H7 118.9 . . ?
C8 C7 C6 122.3(10) . . ?
C8 C7 H7 118.9 . . ?
C7 C8 H8 120.0 . . ?
C9 C8 C7 120.0(9) . . ?
C9 C8 H8 120.0 . . ?
C8 C9 H9 118.5 . . ?
C8 C9 C10 123.1(10) . . ?
C10 C9 H9 118.5 . . ?
C5 C10 C11 122.7(7) . . ?
C9 C10 C5 115.3(8) . . ?
C9 C10 C11 122.0(8) . . ?
C10 C11 H11 107.9 . . ?
C10 C11 C13 111.8(8) . . ?
C12 C11 C10 111.7(9) . . ?
C12 C11 H11 107.9 . . ?
C12 C11 C13 109.5(9) . . ?
C13 C11 H11 107.9 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C6 C14 H14 107.6 . . ?
C6 C14 C15 111.9(9) . . ?
C6 C14 C16 113.0(8) . . ?
C15 C14 H14 107.6 . . ?
C15 C14 C16 109.1(9) . . ?
C16 C14 H14 107.6 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 N1 118.5(7) . . ?
C18 C17 C22 123.8(7) . . ?
C22 C17 N1 117.7(6) . . ?
C17 C18 C26 122.6(7) . . ?
C19 C18 C17 116.1(8) . . ?
C19 C18 C26 121.3(8) . . ?
C18 C19 H19 118.9 . . ?
C20 C19 C18 122.1(9) . . ?
C20 C19 H19 118.9 . . ?
C19 C20 H20 119.8 . . ?
C19 C20 C21 120.3(9) . . ?
C21 C20 H20 119.8 . . ?
C20 C21 H21 119.4 . . ?
C20 C21 C22 121.3(8) . . ?
C22 C21 H21 119.4 . . ?
C17 C22 C23 123.1(7) . . ?
C21 C22 C17 116.4(7) . . ?
C21 C22 C23 120.5(8) . . ?
C22 C23 H23 107.1 . . ?
C22 C23 C24 112.8(8) . . ?
C24 C23 H23 107.1 . . ?
C25 C23 C22 112.2(8) . . ?
C25 C23 H23 107.1 . . ?
C25 C23 C24 110.3(9) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C18 C26 H26 107.7 . . ?
C18 C26 C27 113.1(9) . . ?
C18 C26 C28 109.5(9) . . ?
C27 C26 H26 107.7 . . ?
C28 C26 H26 107.7 . . ?
C28 C26 C27 110.8(10) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C2 C29 C30 174.3(9) . . ?
C31 C30 C29 117.6(8) . . ?
C35 C30 C29 124.3(8) . . ?
C35 C30 C31 118.1(8) . . ?
C30 C31 H31 119.0 . . ?
C32 C31 C30 121.9(10) . . ?
C32 C31 H31 119.0 . . ?
C31 C32 H32 120.6 . . ?
C31 C32 C33 118.7(10) . . ?
C33 C32 H32 120.6 . . ?
C32 C33 H33 119.2 . . ?
C32 C33 C34 121.6(10) . . ?
C34 C33 H33 119.2 . . ?
C33 C34 H34 120.2 . . ?
C35 C34 C33 119.7(9) . . ?
C35 C34 H34 120.2 . . ?
C30 C35 C36 119.5(7) . . ?
C34 C35 C30 120.0(8) . . ?
C34 C35 C36 120.5(8) . . ?
N3 C36 C35 121.9(8) . . ?
N3 C36 H36 119.1 . . ?
C35 C36 H36 119.1 . . ?
C38 C37 N3 119.8(8) . . ?
C38 C37 C42 121.6(9) . . ?
C42 C37 N3 118.4(9) . . ?
C37 C38 C39 116.8(9) . . ?
C37 C38 C46 122.2(8) . . ?
C39 C38 C46 121.0(9) . . ?
C38 C39 H39 119.1 . . ?
C40 C39 C38 121.8(11) . . ?
C40 C39 H39 119.1 . . ?
C39 C40 H40 119.7 . . ?
C39 C40 C41 120.6(10) . . ?
C41 C40 H40 119.7 . . ?
C40 C41 H41 119.1 . . ?
C42 C41 C40 121.7(10) . . ?
C42 C41 H41 119.1 . . ?
C37 C42 C43 119.8(9) . . ?
C41 C42 C37 117.4(9) . . ?
C41 C42 C43 122.8(10) . . ?
C42 C43 H43 107.4 . . ?
C42 C43 C44 113.8(9) . . ?
C42 C43 C45 110.5(8) . . ?
C44 C43 H43 107.4 . . ?
C45 C43 H43 107.4 . . ?
C45 C43 C44 110.0(9) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C38 C46 H46 107.6 . . ?
C38 C46 C47 110.6(8) . . ?
C47 C46 H46 107.6 . . ?
C48 C46 C38 111.6(9) . . ?
C48 C46 H46 107.6 . . ?
C48 C46 C47 111.5(9) . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?

_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_mo_dd19079_0m
_database_code_depnum_ccdc_archive 'CCDC 1936630'
loop_
_audit_author_name
_audit_author_address
'Zhang jun'
;East China University of Science and Technology
China
;
_audit_update_record             
;
2019-06-26 deposited with the CCDC.	2020-05-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C59 H70 Au Cl2 F3 N O5 P3 Pd S'
_chemical_formula_weight         1429.39

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'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
P P 0.1023 0.0942 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.9859(4)
_cell_length_b                   14.7350(4)
_cell_length_c                   15.1208(3)
_cell_angle_alpha                84.5370(10)
_cell_angle_beta                 82.4420(10)
_cell_angle_gamma                89.5620(10)
_cell_volume                     3074.99(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    9662
_cell_measurement_theta_min      4.801
_cell_measurement_theta_max      54.936

_exptl_crystal_description       prismatic
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.544
_exptl_crystal_F_000             1436
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    2.929
_shelx_estimated_absorpt_T_min   0.651
_shelx_estimated_absorpt_T_max   0.720
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6052
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            47284
_diffrn_reflns_av_unetI/netI     0.0256
_diffrn_reflns_av_R_equivalents  0.0293
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.938
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             12027
_reflns_number_gt                11449
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0197P)²+2.7921P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00187(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         12027
_refine_ls_number_parameters     698
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0228
_refine_ls_R_factor_gt           0.0209
_refine_ls_wR_factor_ref         0.0507
_refine_ls_wR_factor_gt          0.0495
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.29860(2) 0.26206(2) 0.73794(2) 0.02155(4) Uani 1 1 d . . . . .
Pd1 Pd 0.54141(2) 0.24891(2) 0.76523(2) 0.01758(5) Uani 1 1 d . . . . .
P1 P 0.57768(5) 0.39754(4) 0.71334(4) 0.02356(13) Uani 1 1 d . . . . .
P2 P 0.56566(5) 0.09614(4) 0.78169(4) 0.02177(13) Uani 1 1 d . . . . .
P3 P 0.24216(5) 0.25056(5) 0.60341(4) 0.02520(13) Uani 1 1 d . . . . .
O1 O 0.64256(13) 0.39257(12) 0.61426(12) 0.0320(4) Uani 1 1 d . . . . .
O2 O 0.62941(13) 0.07007(11) 0.68777(11) 0.0278(4) Uani 1 1 d . . . . .
N1 N 0.27240(14) 0.28759(13) 0.93085(12) 0.0201(4) Uani 1 1 d . . . . .
C1 C 0.34440(17) 0.27418(15) 0.85951(14) 0.0198(5) Uani 1 1 d . . . . .
C2 C 0.43940(16) 0.26484(14) 0.87685(15) 0.0189(4) Uani 1 1 d . . . . .
C3 C 0.45823(17) 0.26581(15) 0.96735(15) 0.0201(5) Uani 1 1 d . . . . .
C4 C 0.55272(18) 0.25427(17) 0.99201(17) 0.0274(5) Uani 1 1 d . . . . .
H4 H 0.6056 0.2462 0.9472 0.033 Uiso 1 1 calc R U . . .
C5 C 0.5684(2) 0.25464(19) 1.07934(18) 0.0341(6) Uani 1 1 d . . . . .
H5 H 0.6320 0.2467 1.0942 0.041 Uiso 1 1 calc R U . . .
C6 C 0.4919(2) 0.26657(19) 1.14779(17) 0.0341(6) Uani 1 1 d . . . . .
H6 H 0.5043 0.2667 1.2080 0.041 Uiso 1 1 calc R U . . .
C7 C 0.4005(2) 0.27780(17) 1.12782(16) 0.0286(5) Uani 1 1 d . . . . .
H7 H 0.3489 0.2857 1.1740 0.034 Uiso 1 1 calc R U . . .
C8 C 0.38210(18) 0.27765(15) 1.03728(15) 0.0221(5) Uani 1 1 d . . . . .
C9 C 0.28855(18) 0.28944(16) 1.01557(15) 0.0236(5) Uani 1 1 d . . . . .
H9 H 0.2366 0.2987 1.0610 0.028 Uiso 1 1 calc R U . . .
C10 C 0.17453(17) 0.30425(17) 0.90935(15) 0.0240(5) Uani 1 1 d . . . . .
C11 C 0.11609(19) 0.22932(18) 0.90411(17) 0.0303(6) Uani 1 1 d . . . . .
C12 C 0.0262(2) 0.2474(2) 0.8774(2) 0.0414(7) Uani 1 1 d . . . . .
H12 H -0.0156 0.1982 0.8722 0.050 Uiso 1 1 calc R U . . .
C13 C -0.0032(2) 0.3361(2) 0.8581(2) 0.0452(8) Uani 1 1 d . . . . .
H13 H -0.0649 0.3470 0.8395 0.054 Uiso 1 1 calc R U . . .
C14 C 0.0553(2) 0.4084(2) 0.86549(19) 0.0383(7) Uani 1 1 d . . . . .
H14 H 0.0332 0.4687 0.8526 0.046 Uiso 1 1 calc R U . . .
C15 C 0.14692(19) 0.39458(18) 0.89178(17) 0.0294(6) Uani 1 1 d . . . . .
C16 C 0.2105(2) 0.47526(18) 0.90064(19) 0.0366(6) Uani 1 1 d . . . . .
H16 H 0.2738 0.4509 0.9161 0.044 Uiso 1 1 calc R U . . .
C17 C 0.1659(3) 0.5292(2) 0.9772(2) 0.0620(10) Uani 1 1 d . . . . .
H17A H 0.1047 0.5556 0.9629 0.093 Uiso 1 1 calc R U . . .
H17B H 0.2102 0.5781 0.9852 0.093 Uiso 1 1 calc R U . . .
H17C H 0.1543 0.4884 1.0327 0.093 Uiso 1 1 calc R U . . .
C18 C 0.2303(3) 0.5370(2) 0.8132(2) 0.0507(8) Uani 1 1 d . . . . .
H18A H 0.2559 0.5006 0.7646 0.076 Uiso 1 1 calc R U . . .
H18B H 0.2774 0.5840 0.8197 0.076 Uiso 1 1 calc R U . . .
H18C H 0.1701 0.5661 0.7993 0.076 Uiso 1 1 calc R U . . .
C19 C 0.14599(19) 0.13179(18) 0.92955(19) 0.0345(6) Uani 1 1 d . . . . .
H19 H 0.2162 0.1327 0.9359 0.041 Uiso 1 1 calc R U . . .
C20 C 0.1325(3) 0.0683(2) 0.8580(2) 0.0530(9) Uani 1 1 d . . . . .
H20A H 0.0639 0.0649 0.8513 0.079 Uiso 1 1 calc R U . . .
H20B H 0.1559 0.0073 0.8760 0.079 Uiso 1 1 calc R U . . .
H20C H 0.1691 0.0920 0.8008 0.079 Uiso 1 1 calc R U . . .
C21 C 0.0916(2) 0.0956(2) 1.0203(2) 0.0441(7) Uani 1 1 d . . . . .
H21A H 0.1024 0.1366 1.0655 0.066 Uiso 1 1 calc R U . . .
H21B H 0.1151 0.0346 1.0379 0.066 Uiso 1 1 calc R U . . .
H21C H 0.0225 0.0925 1.0157 0.066 Uiso 1 1 calc R U . . .
C22 C 0.63348(17) 0.23157(16) 0.65266(15) 0.0224(5) Uani 1 1 d . . . . .
C23 C 0.66906(18) 0.30496(17) 0.59308(17) 0.0274(5) Uani 1 1 d . . . . .
C24 C 0.7292(2) 0.2951(2) 0.51439(18) 0.0353(6) Uani 1 1 d . . . . .
H24 H 0.7512 0.3466 0.4745 0.042 Uiso 1 1 calc R U . . .
C25 C 0.7565(2) 0.2074(2) 0.49566(18) 0.0373(7) Uani 1 1 d . . . . .
H25 H 0.7982 0.1993 0.4421 0.045 Uiso 1 1 calc R U . . .
C26 C 0.72484(19) 0.13165(19) 0.55258(17) 0.0326(6) Uani 1 1 d . . . . .
H26 H 0.7444 0.0720 0.5393 0.039 Uiso 1 1 calc R U . . .
C27 C 0.66337(17) 0.14565(17) 0.63001(16) 0.0249(5) Uani 1 1 d . . . . .
C28 C 0.4894(2) 0.48447(17) 0.68505(18) 0.0317(6) Uani 1 1 d . . . . .
H28 H 0.4441 0.4922 0.7407 0.038 Uiso 1 1 calc R U . . .
C29 C 0.4306(2) 0.4514(2) 0.6160(2) 0.0417(7) Uani 1 1 d . . . . .
H29A H 0.4736 0.4420 0.5611 0.063 Uiso 1 1 calc R U . . .
H29B H 0.3822 0.4973 0.6024 0.063 Uiso 1 1 calc R U . . .
H29C H 0.3983 0.3939 0.6402 0.063 Uiso 1 1 calc R U . . .
C30 C 0.5348(3) 0.57793(19) 0.6510(2) 0.0471(8) Uani 1 1 d . . . . .
H30A H 0.5655 0.6019 0.6986 0.071 Uiso 1 1 calc R U . . .
H30B H 0.4846 0.6201 0.6335 0.071 Uiso 1 1 calc R U . . .
H30C H 0.5834 0.5715 0.5990 0.071 Uiso 1 1 calc R U . . .
C31 C 0.6603(2) 0.45503(18) 0.77415(19) 0.0333(6) Uani 1 1 d . . . . .
H31 H 0.6834 0.5122 0.7367 0.040 Uiso 1 1 calc R U . . .
C32 C 0.6079(3) 0.4821(2) 0.8630(2) 0.0450(8) Uani 1 1 d . . . . .
H32A H 0.5543 0.5228 0.8513 0.067 Uiso 1 1 calc R U . . .
H32B H 0.6530 0.5134 0.8943 0.067 Uiso 1 1 calc R U . . .
H32C H 0.5827 0.4272 0.9003 0.067 Uiso 1 1 calc R U . . .
C33 C 0.7484(2) 0.3960(2) 0.7880(2) 0.0459(8) Uani 1 1 d . . . . .
H33A H 0.7290 0.3436 0.8314 0.069 Uiso 1 1 calc R U . . .
H33B H 0.7967 0.4321 0.8108 0.069 Uiso 1 1 calc R U . . .
H33C H 0.7759 0.3745 0.7308 0.069 Uiso 1 1 calc R U . . .
C34 C 0.6458(2) 0.05789(17) 0.86464(17) 0.0300(6) Uani 1 1 d . . . . .
H34 H 0.6148 0.0749 0.9242 0.036 Uiso 1 1 calc R U . . .
C35 C 0.7418(2) 0.1097(2) 0.8421(2) 0.0416(7) Uani 1 1 d . . . . .
H35A H 0.7762 0.0911 0.7860 0.062 Uiso 1 1 calc R U . . .
H35B H 0.7813 0.0958 0.8906 0.062 Uiso 1 1 calc R U . . .
H35C H 0.7294 0.1754 0.8352 0.062 Uiso 1 1 calc R U . . .
C36 C 0.6621(2) -0.04525(19) 0.8736(2) 0.0446(7) Uani 1 1 d . . . . .
H36A H 0.6007 -0.0766 0.8949 0.067 Uiso 1 1 calc R U . . .
H36B H 0.7078 -0.0604 0.9165 0.067 Uiso 1 1 calc R U . . .
H36C H 0.6882 -0.0648 0.8151 0.067 Uiso 1 1 calc R U . . .
C37 C 0.46837(19) 0.01238(16) 0.79267(17) 0.0279(5) Uani 1 1 d . . . . .
H37 H 0.4977 -0.0493 0.7873 0.033 Uiso 1 1 calc R U . . .
C38 C 0.4069(2) 0.03270(19) 0.7168(2) 0.0386(7) Uani 1 1 d . . . . .
H38A H 0.3732 0.0906 0.7239 0.058 Uiso 1 1 calc R U . . .
H38B H 0.3595 -0.0164 0.7187 0.058 Uiso 1 1 calc R U . . .
H38C H 0.4484 0.0369 0.6591 0.058 Uiso 1 1 calc R U . . .
C39 C 0.4088(2) 0.0119(2) 0.8846(2) 0.0421(7) Uani 1 1 d . . . . .
H39A H 0.4502 -0.0039 0.9312 0.063 Uiso 1 1 calc R U . . .
H39B H 0.3567 -0.0331 0.8899 0.063 Uiso 1 1 calc R U . . .
H39C H 0.3812 0.0725 0.8918 0.063 Uiso 1 1 calc R U . . .
C40 C 0.33160(19) 0.21249(17) 0.51670(16) 0.0268(5) Uani 1 1 d . . . . .
C41 C 0.42794(19) 0.21673(18) 0.52740(17) 0.0294(6) Uani 1 1 d . . . . .
H41 H 0.4461 0.2380 0.5802 0.035 Uiso 1 1 calc R U . . .
C42 C 0.4983(2) 0.1901(2) 0.46163(18) 0.0371(6) Uani 1 1 d . . . . .
H42 H 0.5645 0.1935 0.4692 0.045 Uiso 1 1 calc R U . . .
C43 C 0.4723(2) 0.1588(2) 0.38550(19) 0.0412(7) Uani 1 1 d . . . . .
H43 H 0.5205 0.1408 0.3404 0.049 Uiso 1 1 calc R U . . .
C44 C 0.3768(3) 0.1535(2) 0.3743(2) 0.0474(8) Uani 1 1 d . . . . .
H44 H 0.3592 0.1317 0.3215 0.057 Uiso 1 1 calc R U . . .
C45 C 0.3059(2) 0.1798(2) 0.43967(19) 0.0405(7) Uani 1 1 d . . . . .
H45 H 0.2398 0.1755 0.4320 0.049 Uiso 1 1 calc R U . . .
C46 C 0.1414(2) 0.17138(19) 0.60965(18) 0.0339(6) Uani 1 1 d . . . . .
C47 C 0.0474(2) 0.2020(2) 0.6162(2) 0.0505(8) Uani 1 1 d . . . . .
H47 H 0.0348 0.2655 0.6148 0.061 Uiso 1 1 calc R U . . .
C48 C -0.0289(3) 0.1403(3) 0.6248(3) 0.0729(12) Uani 1 1 d . . . . .
H48 H -0.0935 0.1616 0.6299 0.087 Uiso 1 1 calc R U . . .
C49 C -0.0105(3) 0.0481(3) 0.6259(3) 0.0765(13) Uani 1 1 d . . . . .
H49 H -0.0624 0.0059 0.6310 0.092 Uiso 1 1 calc R U . . .
C50 C 0.0831(3) 0.0171(3) 0.6196(3) 0.0672(11) Uani 1 1 d . . . . .
H50 H 0.0956 -0.0464 0.6208 0.081 Uiso 1 1 calc R U . . .
C51 C 0.1589(3) 0.0784(2) 0.6116(2) 0.0500(8) Uani 1 1 d . . . . .
H51 H 0.2234 0.0567 0.6073 0.060 Uiso 1 1 calc R U . . .
C52 C 0.19671(18) 0.35941(17) 0.56070(17) 0.0271(5) Uani 1 1 d . . . . .
C53 C 0.19827(19) 0.38591(19) 0.46980(18) 0.0327(6) Uani 1 1 d . . . . .
H53 H 0.2285 0.3483 0.4267 0.039 Uiso 1 1 calc R U . . .
C54 C 0.1557(2) 0.4673(2) 0.4420(2) 0.0411(7) Uani 1 1 d . . . . .
H54 H 0.1565 0.4853 0.3799 0.049 Uiso 1 1 calc R U . . .
C55 C 0.1122(2) 0.5220(2) 0.5044(2) 0.0440(7) Uani 1 1 d . . . . .
H55 H 0.0827 0.5773 0.4851 0.053 Uiso 1 1 calc R U . . .
C56 C 0.1111(2) 0.4971(2) 0.5944(2) 0.0457(8) Uani 1 1 d . . . . .
H56 H 0.0817 0.5355 0.6371 0.055 Uiso 1 1 calc R U . . .
C57 C 0.1531(2) 0.4159(2) 0.6229(2) 0.0386(7) Uani 1 1 d . . . . .
H57 H 0.1521 0.3986 0.6851 0.046 Uiso 1 1 calc R U . . .
Cl1 Cl 0.17711(6) 0.80834(7) 0.95564(6) 0.0622(2) Uani 1 1 d . . . . .
Cl2 Cl 0.23496(7) 0.80801(8) 0.76458(6) 0.0674(3) Uani 1 1 d . . . . .
C59 C 0.1394(2) 0.7930(3) 0.8520(3) 0.0591(9) Uani 1 1 d . . . . .
H59A H 0.1123 0.7308 0.8541 0.071 Uiso 1 1 calc R U . . .
H59B H 0.0878 0.8372 0.8404 0.071 Uiso 1 1 calc R U . . .
S1 S 0.09208(6) 0.33150(6) 0.22394(5) 0.04612(19) Uani 1 1 d . . . . .
F1 F 0.1280(5) 0.1736(3) 0.2973(5) 0.244(4) Uani 1 1 d . . . . .
F2 F 0.0615(3) 0.2625(3) 0.3893(2) 0.168(2) Uani 1 1 d . . . . .
F3 F -0.0190(3) 0.2015(3) 0.3027(2) 0.202(3) Uani 1 1 d . . . . .
O3 O 0.0212(4) 0.3942(3) 0.2464(3) 0.161(2) Uani 1 1 d . . . . .
O4 O 0.1866(2) 0.3547(2) 0.2375(2) 0.0981(12) Uani 1 1 d . . . . .
O5 O 0.0839(2) 0.2942(2) 0.14241(19) 0.0856(10) Uani 1 1 d . . . . .
C58 C 0.0600(4) 0.2405(4) 0.3087(4) 0.109(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
Au1 C1 2.048(2) . ?
Au1 P3 2.2977(6) . ?
Pd1 C22 2.030(2) . ?
Pd1 C2 2.092(2) . ?
Pd1 P2 2.2689(6) . ?
Pd1 P1 2.2923(6) . ?
P1 O1 1.6540(18) . ?
P1 C31 1.828(3) . ?
P1 C28 1.833(3) . ?
P2 O2 1.6507(17) . ?
P2 C37 1.825(3) . ?
P2 C34 1.836(3) . ?
P3 C52 1.814(3) . ?
P3 C40 1.816(3) . ?
P3 C46 1.824(3) . ?
O1 C23 1.395(3) . ?
O2 C27 1.394(3) . ?
N1 C9 1.332(3) . ?
N1 C1 1.403(3) . ?
N1 C10 1.462(3) . ?
C1 C2 1.391(3) . ?
C2 C3 1.429(3) . ?
C3 C8 1.421(3) . ?
C3 C4 1.424(3) . ?
C4 C5 1.367(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.410(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.356(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.426(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.396(3) . ?
C9 H9 0.9500 . ?
C10 C15 1.394(3) . ?
C10 C11 1.393(4) . ?
C11 C12 1.386(4) . ?
C11 C19 1.522(4) . ?
C12 C13 1.383(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.370(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.399(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.517(4) . ?
C16 C18 1.526(4) . ?
C16 C17 1.530(4) . ?
C16 H16 1.0000 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.527(4) . ?
C19 C21 1.529(4) . ?
C19 H19 1.0000 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C27 1.390(3) . ?
C22 C23 1.390(3) . ?
C23 C24 1.383(4) . ?
C24 C25 1.389(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.381(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.390(3) . ?
C26 H26 0.9500 . ?
C28 C29 1.527(4) . ?
C28 C30 1.536(4) . ?
C28 H28 1.0000 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C33 1.528(4) . ?
C31 C32 1.530(4) . ?
C31 H31 1.0000 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C36 1.531(4) . ?
C34 C35 1.533(4) . ?
C34 H34 1.0000 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C39 1.523(4) . ?
C37 C38 1.529(4) . ?
C37 H37 1.0000 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C41 1.381(4) . ?
C40 C45 1.392(4) . ?
C41 C42 1.387(4) . ?
C41 H41 0.9500 . ?
C42 C43 1.373(4) . ?
C42 H42 0.9500 . ?
C43 C44 1.372(5) . ?
C43 H43 0.9500 . ?
C44 C45 1.385(4) . ?
C44 H44 0.9500 . ?
C45 H45 0.9500 . ?
C46 C47 1.380(4) . ?
C46 C51 1.389(4) . ?
C47 C48 1.393(5) . ?
C47 H47 0.9500 . ?
C48 C49 1.379(6) . ?
C48 H48 0.9500 . ?
C49 C50 1.378(6) . ?
C49 H49 0.9500 . ?
C50 C51 1.383(5) . ?
C50 H50 0.9500 . ?
C51 H51 0.9500 . ?
C52 C53 1.390(4) . ?
C52 C57 1.392(4) . ?
C53 C54 1.389(4) . ?
C53 H53 0.9500 . ?
C54 C55 1.377(5) . ?
C54 H54 0.9500 . ?
C55 C56 1.373(5) . ?
C55 H55 0.9500 . ?
C56 C57 1.385(4) . ?
C56 H56 0.9500 . ?
C57 H57 0.9500 . ?
Cl1 C59 1.753(4) . ?
Cl2 C59 1.751(4) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
S1 O3 1.381(3) . ?
S1 O5 1.415(3) . ?
S1 O4 1.413(3) . ?
S1 C58 1.781(5) . ?
F1 C58 1.371(9) . ?
F2 C58 1.293(7) . ?
F3 C58 1.266(5) . ?

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 Au1 P3 178.01(7) . . ?
C22 Pd1 C2 176.40(9) . . ?
C22 Pd1 P2 78.86(7) . . ?
C2 Pd1 P2 100.86(6) . . ?
C22 Pd1 P1 79.26(7) . . ?
C2 Pd1 P1 101.58(6) . . ?
P2 Pd1 P1 156.09(2) . . ?
O1 P1 C31 102.04(12) . . ?
O1 P1 C28 100.47(11) . . ?
C31 P1 C28 105.03(12) . . ?
O1 P1 Pd1 105.13(7) . . ?
C31 P1 Pd1 115.65(9) . . ?
C28 P1 Pd1 125.06(9) . . ?
O2 P2 C37 100.42(10) . . ?
O2 P2 C34 101.51(11) . . ?
C37 P2 C34 107.03(12) . . ?
O2 P2 Pd1 106.41(7) . . ?
C37 P2 Pd1 123.36(8) . . ?
C34 P2 Pd1 114.85(8) . . ?
C52 P3 C40 107.54(12) . . ?
C52 P3 C46 104.88(12) . . ?
C40 P3 C46 104.67(13) . . ?
C52 P3 Au1 110.68(8) . . ?
C40 P3 Au1 114.17(8) . . ?
C46 P3 Au1 114.22(9) . . ?
C23 O1 P1 115.04(15) . . ?
C27 O2 P2 113.91(14) . . ?
C9 N1 C1 124.1(2) . . ?
C9 N1 C10 118.52(19) . . ?
C1 N1 C10 117.29(18) . . ?
C2 C1 N1 118.6(2) . . ?
C2 C1 Au1 124.98(16) . . ?
N1 C1 Au1 116.30(16) . . ?
C1 C2 C3 118.1(2) . . ?
C1 C2 Pd1 115.48(16) . . ?
C3 C2 Pd1 126.37(17) . . ?
C8 C3 C4 117.0(2) . . ?
C8 C3 C2 120.8(2) . . ?
C4 C3 C2 122.2(2) . . ?
C5 C4 C3 120.9(2) . . ?
C5 C4 H4 119.6 . . ?
C3 C4 H4 119.6 . . ?
C4 C5 C6 121.3(2) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 H5 119.4 . . ?
C7 C6 C5 120.2(2) . . ?
C7 C6 H6 119.9 . . ?
C5 C6 H6 119.9 . . ?
C6 C7 C8 119.8(2) . . ?
C6 C7 H7 120.1 . . ?
C8 C7 H7 120.1 . . ?
C9 C8 C3 118.6(2) . . ?
C9 C8 C7 120.5(2) . . ?
C3 C8 C7 120.9(2) . . ?
N1 C9 C8 119.7(2) . . ?
N1 C9 H9 120.2 . . ?
C8 C9 H9 120.2 . . ?
C15 C10 C11 124.1(2) . . ?
C15 C10 N1 117.6(2) . . ?
C11 C10 N1 118.3(2) . . ?
C12 C11 C10 116.8(2) . . ?
C12 C11 C19 120.5(2) . . ?
C10 C11 C19 122.7(2) . . ?
C13 C12 C11 120.8(3) . . ?
C13 C12 H12 119.6 . . ?
C11 C12 H12 119.6 . . ?
C14 C13 C12 121.0(3) . . ?
C14 C13 H13 119.5 . . ?
C12 C13 H13 119.5 . . ?
C13 C14 C15 120.9(3) . . ?
C13 C14 H14 119.5 . . ?
C15 C14 H14 119.5 . . ?
C10 C15 C14 116.4(3) . . ?
C10 C15 C16 123.2(2) . . ?
C14 C15 C16 120.4(2) . . ?
C15 C16 C18 112.1(2) . . ?
C15 C16 C17 110.4(3) . . ?
C18 C16 C17 110.9(3) . . ?
C15 C16 H16 107.7 . . ?
C18 C16 H16 107.7 . . ?
C17 C16 H16 107.7 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C11 C19 C20 112.6(2) . . ?
C11 C19 C21 110.4(2) . . ?
C20 C19 C21 110.8(2) . . ?
C11 C19 H19 107.6 . . ?
C20 C19 H19 107.6 . . ?
C21 C19 H19 107.6 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C27 C22 C23 116.2(2) . . ?
C27 C22 Pd1 121.95(18) . . ?
C23 C22 Pd1 121.87(18) . . ?
C24 C23 C22 123.2(2) . . ?
C24 C23 O1 118.8(2) . . ?
C22 C23 O1 118.0(2) . . ?
C23 C24 C25 117.8(3) . . ?
C23 C24 H24 121.1 . . ?
C25 C24 H24 121.1 . . ?
C26 C25 C24 121.9(2) . . ?
C26 C25 H25 119.0 . . ?
C24 C25 H25 119.0 . . ?
C25 C26 C27 117.7(2) . . ?
C25 C26 H26 121.2 . . ?
C27 C26 H26 121.2 . . ?
C22 C27 C26 123.2(2) . . ?
C22 C27 O2 118.1(2) . . ?
C26 C27 O2 118.7(2) . . ?
C29 C28 C30 110.2(2) . . ?
C29 C28 P1 109.70(19) . . ?
C30 C28 P1 113.5(2) . . ?
C29 C28 H28 107.7 . . ?
C30 C28 H28 107.7 . . ?
P1 C28 H28 107.7 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C33 C31 C32 111.7(2) . . ?
C33 C31 P1 111.01(19) . . ?
C32 C31 P1 110.6(2) . . ?
C33 C31 H31 107.8 . . ?
C32 C31 H31 107.8 . . ?
P1 C31 H31 107.8 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C36 C34 C35 111.0(2) . . ?
C36 C34 P2 113.87(19) . . ?
C35 C34 P2 109.27(18) . . ?
C36 C34 H34 107.5 . . ?
C35 C34 H34 107.5 . . ?
P2 C34 H34 107.5 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C39 C37 C38 112.0(2) . . ?
C39 C37 P2 110.00(18) . . ?
C38 C37 P2 109.73(18) . . ?
C39 C37 H37 108.3 . . ?
C38 C37 H37 108.3 . . ?
P2 C37 H37 108.3 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C41 C40 C45 119.2(2) . . ?
C41 C40 P3 118.88(19) . . ?
C45 C40 P3 122.0(2) . . ?
C40 C41 C42 120.5(2) . . ?
C40 C41 H41 119.8 . . ?
C42 C41 H41 119.8 . . ?
C43 C42 C41 119.9(3) . . ?
C43 C42 H42 120.0 . . ?
C41 C42 H42 120.0 . . ?
C44 C43 C42 120.3(3) . . ?
C44 C43 H43 119.9 . . ?
C42 C43 H43 119.9 . . ?
C43 C44 C45 120.2(3) . . ?
C43 C44 H44 119.9 . . ?
C45 C44 H44 119.9 . . ?
C44 C45 C40 119.9(3) . . ?
C44 C45 H45 120.0 . . ?
C40 C45 H45 120.0 . . ?
C47 C46 C51 119.3(3) . . ?
C47 C46 P3 121.1(2) . . ?
C51 C46 P3 119.6(2) . . ?
C46 C47 C48 120.4(3) . . ?
C46 C47 H47 119.8 . . ?
C48 C47 H47 119.8 . . ?
C49 C48 C47 119.8(4) . . ?
C49 C48 H48 120.1 . . ?
C47 C48 H48 120.1 . . ?
C50 C49 C48 120.1(3) . . ?
C50 C49 H49 120.0 . . ?
C48 C49 H49 120.0 . . ?
C49 C50 C51 120.1(4) . . ?
C49 C50 H50 119.9 . . ?
C51 C50 H50 119.9 . . ?
C50 C51 C46 120.3(3) . . ?
C50 C51 H51 119.8 . . ?
C46 C51 H51 119.8 . . ?
C53 C52 C57 119.2(3) . . ?
C53 C52 P3 123.1(2) . . ?
C57 C52 P3 117.6(2) . . ?
C52 C53 C54 120.0(3) . . ?
C52 C53 H53 120.0 . . ?
C54 C53 H53 120.0 . . ?
C55 C54 C53 120.0(3) . . ?
C55 C54 H54 120.0 . . ?
C53 C54 H54 120.0 . . ?
C56 C55 C54 120.5(3) . . ?
C56 C55 H55 119.7 . . ?
C54 C55 H55 119.7 . . ?
C55 C56 C57 119.9(3) . . ?
C55 C56 H56 120.1 . . ?
C57 C56 H56 120.1 . . ?
C56 C57 C52 120.4(3) . . ?
C56 C57 H57 119.8 . . ?
C52 C57 H57 119.8 . . ?
Cl2 C59 Cl1 111.47(18) . . ?
Cl2 C59 H59A 109.3 . . ?
Cl1 C59 H59A 109.3 . . ?
Cl2 C59 H59B 109.3 . . ?
Cl1 C59 H59B 109.3 . . ?
H59A C59 H59B 108.0 . . ?
O3 S1 O5 113.5(3) . . ?
O3 S1 O4 116.0(3) . . ?
O5 S1 O4 115.66(17) . . ?
O3 S1 C58 101.0(3) . . ?
O5 S1 C58 104.8(3) . . ?
O4 S1 C58 103.3(2) . . ?
F3 C58 F2 110.4(5) . . ?
F3 C58 F1 104.4(6) . . ?
F2 C58 F1 105.5(4) . . ?
F3 C58 S1 114.2(3) . . ?
F2 C58 S1 113.8(4) . . ?
F1 C58 S1 107.6(5) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C31 P1 O1 C23 113.09(18) . . . . ?
C28 P1 O1 C23 -138.91(18) . . . . ?
Pd1 P1 O1 C23 -7.98(18) . . . . ?
C37 P2 O2 C27 138.35(17) . . . . ?
C34 P2 O2 C27 -111.69(17) . . . . ?
Pd1 P2 O2 C27 8.78(17) . . . . ?
C9 N1 C1 C2 -2.0(3) . . . . ?
C10 N1 C1 C2 175.4(2) . . . . ?
C9 N1 C1 Au1 174.32(17) . . . . ?
C10 N1 C1 Au1 -8.3(3) . . . . ?
N1 C1 C2 C3 2.4(3) . . . . ?
Au1 C1 C2 C3 -173.57(16) . . . . ?
N1 C1 C2 Pd1 -178.32(15) . . . . ?
Au1 C1 C2 Pd1 5.7(2) . . . . ?
C1 C2 C3 C8 -1.1(3) . . . . ?
Pd1 C2 C3 C8 179.71(16) . . . . ?
C1 C2 C3 C4 178.3(2) . . . . ?
Pd1 C2 C3 C4 -0.9(3) . . . . ?
C8 C3 C4 C5 0.1(4) . . . . ?
C2 C3 C4 C5 -179.4(2) . . . . ?
C3 C4 C5 C6 -0.1(4) . . . . ?
C4 C5 C6 C7 0.1(4) . . . . ?
C5 C6 C7 C8 -0.1(4) . . . . ?
C4 C3 C8 C9 179.8(2) . . . . ?
C2 C3 C8 C9 -0.8(3) . . . . ?
C4 C3 C8 C7 0.0(3) . . . . ?
C2 C3 C8 C7 179.4(2) . . . . ?
C6 C7 C8 C9 -179.8(2) . . . . ?
C6 C7 C8 C3 0.0(4) . . . . ?
C1 N1 C9 C8 0.1(3) . . . . ?
C10 N1 C9 C8 -177.3(2) . . . . ?
C3 C8 C9 N1 1.3(3) . . . . ?
C7 C8 C9 N1 -178.9(2) . . . . ?
C9 N1 C10 C15 85.6(3) . . . . ?
C1 N1 C10 C15 -91.9(3) . . . . ?
C9 N1 C10 C11 -96.9(3) . . . . ?
C1 N1 C10 C11 85.6(3) . . . . ?
C15 C10 C11 C12 1.7(4) . . . . ?
N1 C10 C11 C12 -175.5(2) . . . . ?
C15 C10 C11 C19 -175.9(2) . . . . ?
N1 C10 C11 C19 6.8(4) . . . . ?
C10 C11 C12 C13 -0.7(4) . . . . ?
C19 C11 C12 C13 177.0(3) . . . . ?
C11 C12 C13 C14 -0.4(5) . . . . ?
C12 C13 C14 C15 0.7(5) . . . . ?
C11 C10 C15 C14 -1.5(4) . . . . ?
N1 C10 C15 C14 175.8(2) . . . . ?
C11 C10 C15 C16 178.1(2) . . . . ?
N1 C10 C15 C16 -4.6(3) . . . . ?
C13 C14 C15 C10 0.2(4) . . . . ?
C13 C14 C15 C16 -179.3(3) . . . . ?
C10 C15 C16 C18 122.4(3) . . . . ?
C14 C15 C16 C18 -58.1(3) . . . . ?
C10 C15 C16 C17 -113.4(3) . . . . ?
C14 C15 C16 C17 66.1(3) . . . . ?
C12 C11 C19 C20 51.7(4) . . . . ?
C10 C11 C19 C20 -130.7(3) . . . . ?
C12 C11 C19 C21 -72.8(3) . . . . ?
C10 C11 C19 C21 104.8(3) . . . . ?
C27 C22 C23 C24 1.3(4) . . . . ?
Pd1 C22 C23 C24 -177.7(2) . . . . ?
C27 C22 C23 O1 -178.6(2) . . . . ?
Pd1 C22 C23 O1 2.4(3) . . . . ?
P1 O1 C23 C24 -175.4(2) . . . . ?
P1 O1 C23 C22 4.5(3) . . . . ?
C22 C23 C24 C25 -1.4(4) . . . . ?
O1 C23 C24 C25 178.5(2) . . . . ?
C23 C24 C25 C26 0.4(4) . . . . ?
C24 C25 C26 C27 0.5(4) . . . . ?
C23 C22 C27 C26 -0.3(4) . . . . ?
Pd1 C22 C27 C26 178.74(19) . . . . ?
C23 C22 C27 O2 -179.9(2) . . . . ?
Pd1 C22 C27 O2 -0.9(3) . . . . ?
C25 C26 C27 C22 -0.6(4) . . . . ?
C25 C26 C27 O2 179.1(2) . . . . ?
P2 O2 C27 C22 -5.9(3) . . . . ?
P2 O2 C27 C26 174.47(19) . . . . ?
O1 P1 C28 C29 61.4(2) . . . . ?
C31 P1 C28 C29 167.00(19) . . . . ?
Pd1 P1 C28 C29 -55.6(2) . . . . ?
O1 P1 C28 C30 -62.4(2) . . . . ?
C31 P1 C28 C30 43.2(2) . . . . ?
Pd1 P1 C28 C30 -179.38(17) . . . . ?
O1 P1 C31 C33 -65.6(2) . . . . ?
C28 P1 C31 C33 -170.0(2) . . . . ?
Pd1 P1 C31 C33 47.9(2) . . . . ?
O1 P1 C31 C32 169.84(19) . . . . ?
C28 P1 C31 C32 65.4(2) . . . . ?
Pd1 P1 C31 C32 -76.7(2) . . . . ?
O2 P2 C34 C36 -64.9(2) . . . . ?
C37 P2 C34 C36 39.9(2) . . . . ?
Pd1 P2 C34 C36 -179.20(18) . . . . ?
O2 P2 C34 C35 59.9(2) . . . . ?
C37 P2 C34 C35 164.67(18) . . . . ?
Pd1 P2 C34 C35 -54.5(2) . . . . ?
O2 P2 C37 C39 169.89(18) . . . . ?
C34 P2 C37 C39 64.3(2) . . . . ?
Pd1 P2 C37 C39 -72.4(2) . . . . ?
O2 P2 C37 C38 -66.44(19) . . . . ?
C34 P2 C37 C38 -172.02(18) . . . . ?
Pd1 P2 C37 C38 51.3(2) . . . . ?
C52 P3 C40 C41 106.3(2) . . . . ?
C46 P3 C40 C41 -142.5(2) . . . . ?
Au1 P3 C40 C41 -16.9(2) . . . . ?
C52 P3 C40 C45 -73.3(3) . . . . ?
C46 P3 C40 C45 37.9(3) . . . . ?
Au1 P3 C40 C45 163.5(2) . . . . ?
C45 C40 C41 C42 1.0(4) . . . . ?
P3 C40 C41 C42 -178.6(2) . . . . ?
C40 C41 C42 C43 -0.4(4) . . . . ?
C41 C42 C43 C44 -0.2(5) . . . . ?
C42 C43 C44 C45 0.1(5) . . . . ?
C43 C44 C45 C40 0.6(5) . . . . ?
C41 C40 C45 C44 -1.1(4) . . . . ?
P3 C40 C45 C44 178.5(2) . . . . ?
C52 P3 C46 C47 -23.5(3) . . . . ?
C40 P3 C46 C47 -136.6(3) . . . . ?
Au1 P3 C46 C47 97.9(2) . . . . ?
C52 P3 C46 C51 159.2(2) . . . . ?
C40 P3 C46 C51 46.1(3) . . . . ?
Au1 P3 C46 C51 -79.5(2) . . . . ?
C51 C46 C47 C48 0.1(5) . . . . ?
P3 C46 C47 C48 -177.2(3) . . . . ?
C46 C47 C48 C49 -0.6(6) . . . . ?
C47 C48 C49 C50 0.8(7) . . . . ?
C48 C49 C50 C51 -0.4(7) . . . . ?
C49 C50 C51 C46 -0.1(6) . . . . ?
C47 C46 C51 C50 0.2(5) . . . . ?
P3 C46 C51 C50 177.6(3) . . . . ?
C40 P3 C52 C53 25.1(2) . . . . ?
C46 P3 C52 C53 -85.9(2) . . . . ?
Au1 P3 C52 C53 150.45(19) . . . . ?
C40 P3 C52 C57 -158.9(2) . . . . ?
C46 P3 C52 C57 90.1(2) . . . . ?
Au1 P3 C52 C57 -33.6(2) . . . . ?
C57 C52 C53 C54 -0.8(4) . . . . ?
P3 C52 C53 C54 175.2(2) . . . . ?
C52 C53 C54 C55 0.2(4) . . . . ?
C53 C54 C55 C56 0.5(4) . . . . ?
C54 C55 C56 C57 -0.7(5) . . . . ?
C55 C56 C57 C52 0.2(5) . . . . ?
C53 C52 C57 C56 0.5(4) . . . . ?
P3 C52 C57 C56 -175.6(2) . . . . ?
O3 S1 C58 F3 67.4(7) . . . . ?
O5 S1 C58 F3 -50.7(7) . . . . ?
O4 S1 C58 F3 -172.2(6) . . . . ?
O3 S1 C58 F2 -60.6(5) . . . . ?
O5 S1 C58 F2 -178.8(4) . . . . ?
O4 S1 C58 F2 59.7(5) . . . . ?
O3 S1 C58 F1 -177.2(4) . . . . ?
O5 S1 C58 F1 64.6(4) . . . . ?
O4 S1 C58 F1 -56.9(4) . . . . ?

_refine_diff_density_max         1.125
_refine_diff_density_min         -0.742
_refine_diff_density_rms         0.062

_shelxl_version_number           2013-4

####################################################################### 
# 
# 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_mo_dd18042_0m
_database_code_depnum_ccdc_archive 'CCDC 1936627'
loop_
_audit_author_name
_audit_author_address
'Zhang jun'
;East China University of Science and Technology
China
;
_audit_update_record             
;
2019-06-26 deposited with the CCDC.	2020-05-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C41 H45 Cl3 N2 Pd'
_chemical_formula_weight         778.54

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'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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. 
;

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                   8.822(2)
_cell_length_b                   20.173(5)
_cell_length_c                   21.011(6)
_cell_angle_alpha                90
_cell_angle_beta                 93.993(11)
_cell_angle_gamma                90
_cell_volume                     3730.0(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    5622
_cell_measurement_theta_min      4.894
_cell_measurement_theta_max      54.680

_exptl_crystal_description       prismatic
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.386
_exptl_crystal_F_000             1608
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.743
_shelx_estimated_absorpt_T_min   0.903
_shelx_estimated_absorpt_T_max   0.964
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5661
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            6544
_diffrn_reflns_av_unetI/netI     0.1048
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.190
_diffrn_reflns_theta_max         25.497
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_point_group_measured_fraction_full 0.986
_reflns_number_total             6544
_reflns_number_gt                5302
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 _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. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refined as a 2-component perfect twin. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0969P)²+10.8961P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       ?
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         6544
_refine_ls_number_parameters     433
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0968
_refine_ls_R_factor_gt           0.0746
_refine_ls_wR_factor_ref         0.1921
_refine_ls_wR_factor_gt          0.1728
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
Pd1 Pd 0.29522(8) 0.59689(3) 0.30420(3) 0.0247(2) Uani 1 1 d . . . . .
Cl1 Cl 0.2345(3) 0.71189(12) 0.31379(11) 0.0448(6) Uani 1 1 d . . . . .
Cl2 Cl -0.0311(6) 0.7109(2) 0.1341(3) 0.129(2) Uani 1 1 d . . . . .
Cl3 Cl 0.0458(7) 0.5725(3) 0.1193(2) 0.138(2) Uani 1 1 d . . . . .
N1 N 0.4443(8) 0.4275(4) 0.2120(3) 0.0249(15) Uani 1 1 d . . . . .
N2 N 0.1789(8) 0.5726(3) 0.3862(3) 0.0241(15) Uani 1 1 d . . . . .
C1 C 0.4188(10) 0.4917(4) 0.2315(4) 0.0255(19) Uani 1 1 d . . . . .
C2 C 0.3341(9) 0.5036(4) 0.2847(4) 0.027(2) Uani 1 1 d . . . . .
C3 C 0.2795(10) 0.4477(4) 0.3176(4) 0.0271(19) Uani 1 1 d . . . . .
C4 C 0.1970(9) 0.4518(4) 0.3749(4) 0.0254(19) Uani 1 1 d . . . . .
C5 C 0.1543(11) 0.3946(4) 0.4039(4) 0.0297(18) Uani 1 1 d . . . . .
H5 H 0.1059 0.3981 0.4428 0.036 Uiso 1 1 calc R U . . .
C6 C 0.1783(10) 0.3316(4) 0.3794(4) 0.029(2) Uani 1 1 d . . . . .
H6 H 0.1434 0.2933 0.4004 0.035 Uiso 1 1 calc R U . . .
C7 C 0.2518(10) 0.3257(5) 0.3256(4) 0.031(2) Uani 1 1 d . . . . .
H7 H 0.2681 0.2829 0.3083 0.038 Uiso 1 1 calc R U . . .
C8 C 0.3053(11) 0.3829(4) 0.2942(4) 0.0280(19) Uani 1 1 d . . . . .
C9 C 0.3863(10) 0.3759(4) 0.2416(4) 0.0244(18) Uani 1 1 d . . . . .
H9 H 0.4021 0.3326 0.2256 0.029 Uiso 1 1 calc R U . . .
C10 C 0.1559(11) 0.5141(4) 0.4055(4) 0.0300(19) Uani 1 1 d . . . . .
H10 H 0.1067 0.5102 0.4441 0.036 Uiso 1 1 calc R U . . .
C11 C 0.4753(9) 0.5517(4) 0.2014(4) 0.0269(19) Uani 1 1 d . . . . .
C12 C 0.5715(11) 0.5570(4) 0.1520(4) 0.030(2) Uani 1 1 d . . . . .
H12 H 0.6096 0.5180 0.1334 0.036 Uiso 1 1 calc R U . . .
C13 C 0.6126(11) 0.6190(4) 0.1295(4) 0.032(2) Uani 1 1 d . . . . .
H13 H 0.6763 0.6222 0.0950 0.038 Uiso 1 1 calc R U . . .
C14 C 0.5612(11) 0.6750(4) 0.1571(4) 0.030(2) Uani 1 1 d . . . . .
H14 H 0.5914 0.7173 0.1426 0.036 Uiso 1 1 calc R U . . .
C15 C 0.4650(10) 0.6705(5) 0.2062(4) 0.032(2) Uani 1 1 d . . . . .
H15 H 0.4271 0.7100 0.2240 0.038 Uiso 1 1 calc R U . . .
C16 C 0.4221(10) 0.6089(4) 0.2304(4) 0.032(2) Uani 1 1 d . . . . .
C17 C 0.5373(10) 0.4110(4) 0.1595(4) 0.0280(19) Uani 1 1 d . . . . .
C18 C 0.4656(10) 0.4066(5) 0.0976(4) 0.031(2) Uani 1 1 d . . . . .
C19 C 0.5586(11) 0.3884(4) 0.0498(4) 0.033(2) Uani 1 1 d . . . . .
H19 H 0.5160 0.3846 0.0072 0.039 Uiso 1 1 calc R U . . .
C20 C 0.7090(13) 0.3759(5) 0.0624(5) 0.044(3) Uani 1 1 d . . . . .
H20 H 0.7694 0.3643 0.0284 0.053 Uiso 1 1 calc R U . . .
C21 C 0.7770(13) 0.3799(5) 0.1250(5) 0.044(2) Uani 1 1 d . . . . .
H21 H 0.8818 0.3698 0.1331 0.053 Uiso 1 1 calc R U . . .
C22 C 0.6901(12) 0.3987(5) 0.1749(4) 0.036(2) Uani 1 1 d . . . . .
C23 C 0.7639(11) 0.4059(6) 0.2425(5) 0.043(2) Uani 1 1 d . . . . .
H23 H 0.6852 0.4235 0.2701 0.052 Uiso 1 1 calc R U . . .
C24 C 0.8169(18) 0.3393(6) 0.2695(6) 0.073(4) Uani 1 1 d . . . . .
H24A H 0.9030 0.3235 0.2467 0.110 Uiso 1 1 calc R U . . .
H24B H 0.7335 0.3073 0.2644 0.110 Uiso 1 1 calc R U . . .
H24C H 0.8484 0.3443 0.3149 0.110 Uiso 1 1 calc R U . . .
C25 C 0.8956(16) 0.4556(7) 0.2449(7) 0.074(4) Uani 1 1 d . . . . .
H25A H 0.9733 0.4403 0.2172 0.110 Uiso 1 1 calc R U . . .
H25B H 0.9400 0.4593 0.2889 0.110 Uiso 1 1 calc R U . . .
H25C H 0.8578 0.4991 0.2303 0.110 Uiso 1 1 calc R U . . .
C26 C 0.3004(10) 0.4208(5) 0.0829(4) 0.034(2) Uani 1 1 d . . . . .
H26 H 0.2580 0.4370 0.1230 0.041 Uiso 1 1 calc R U . . .
C27 C 0.2119(13) 0.3574(5) 0.0615(5) 0.051(3) Uani 1 1 d . . . . .
H27A H 0.2535 0.3396 0.0229 0.077 Uiso 1 1 calc R U . . .
H27B H 0.1044 0.3683 0.0523 0.077 Uiso 1 1 calc R U . . .
H27C H 0.2219 0.3242 0.0956 0.077 Uiso 1 1 calc R U . . .
C28 C 0.2760(13) 0.4749(5) 0.0329(5) 0.048(3) Uani 1 1 d . . . . .
H28A H 0.3253 0.5158 0.0487 0.072 Uiso 1 1 calc R U . . .
H28B H 0.1669 0.4828 0.0243 0.072 Uiso 1 1 calc R U . . .
H28C H 0.3201 0.4611 -0.0065 0.072 Uiso 1 1 calc R U . . .
C29 C 0.1249(10) 0.6241(4) 0.4263(4) 0.0257(19) Uani 1 1 d . . . . .
C30 C 0.2199(11) 0.6492(4) 0.4764(4) 0.033(2) Uani 1 1 d . . . . .
C31 C 0.1662(13) 0.7011(5) 0.5126(4) 0.037(2) Uani 1 1 d . . . . .
H31 H 0.2287 0.7185 0.5473 0.044 Uiso 1 1 calc R U . . .
C32 C 0.0252(12) 0.7271(5) 0.4988(5) 0.038(2) Uani 1 1 d . . . . .
H32 H -0.0094 0.7628 0.5234 0.046 Uiso 1 1 calc R U . . .
C33 C -0.0684(12) 0.7015(4) 0.4485(4) 0.034(2) Uani 1 1 d . . . . .
H33 H -0.1676 0.7191 0.4401 0.041 Uiso 1 1 calc R U . . .
C34 C -0.0187(10) 0.6505(4) 0.4104(4) 0.029(2) Uani 1 1 d . . . . .
C35 C -0.1209(12) 0.6245(6) 0.3544(5) 0.044(3) Uani 1 1 d . . . . .
H35 H -0.0528 0.6028 0.3245 0.052 Uiso 1 1 calc R U . . .
C36 C -0.2282(12) 0.5720(6) 0.3747(6) 0.060(3) Uani 1 1 d . . . . .
H36A H -0.1699 0.5351 0.3944 0.090 Uiso 1 1 calc R U . . .
H36B H -0.2901 0.5559 0.3373 0.090 Uiso 1 1 calc R U . . .
H36C H -0.2946 0.5907 0.4056 0.090 Uiso 1 1 calc R U . . .
C37 C -0.2039(15) 0.6799(6) 0.3171(5) 0.064(3) Uani 1 1 d . . . . .
H37A H -0.2512 0.6621 0.2772 0.095 Uiso 1 1 calc R U . . .
H37B H -0.1313 0.7147 0.3077 0.095 Uiso 1 1 calc R U . . .
H37C H -0.2824 0.6986 0.3426 0.095 Uiso 1 1 calc R U . . .
C38 C 0.3824(12) 0.6247(6) 0.4891(5) 0.047(3) Uani 1 1 d . . . . .
H38 H 0.4018 0.5901 0.4566 0.057 Uiso 1 1 calc R U . . .
C39 C 0.4061(17) 0.5932(8) 0.5553(7) 0.095(6) Uani 1 1 d . . . . .
H39A H 0.3926 0.6270 0.5880 0.142 Uiso 1 1 calc R U . . .
H39B H 0.5090 0.5749 0.5610 0.142 Uiso 1 1 calc R U . . .
H39C H 0.3317 0.5577 0.5594 0.142 Uiso 1 1 calc R U . . .
C40 C 0.4955(14) 0.6810(7) 0.4821(6) 0.065(4) Uani 1 1 d . . . . .
H40A H 0.4858 0.6978 0.4382 0.098 Uiso 1 1 calc R U . . .
H40B H 0.5990 0.6645 0.4918 0.098 Uiso 1 1 calc R U . . .
H40C H 0.4744 0.7169 0.5117 0.098 Uiso 1 1 calc R U . . .
C41 C 0.0123(16) 0.6345(7) 0.1701(6) 0.068(4) Uani 1 1 d . . . . .
H41A H 0.1032 0.6402 0.2000 0.082 Uiso 1 1 calc R U . . .
H41B H -0.0731 0.6214 0.1955 0.082 Uiso 1 1 calc R U . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 C2 1.961(9) . ?
Pd1 C16 1.989(9) . ?
Pd1 N2 2.123(7) . ?
Pd1 Cl1 2.393(2) . ?
Cl2 C41 1.747(14) . ?
Cl3 C41 1.685(15) . ?
N1 C9 1.333(11) . ?
N1 C1 1.382(11) . ?
N1 C17 1.458(10) . ?
N2 C10 1.269(11) . ?
N2 C29 1.439(11) . ?
C1 C2 1.408(12) . ?
C1 C11 1.471(12) . ?
C2 C3 1.423(11) . ?
C3 C8 1.422(12) . ?
C3 C4 1.452(11) . ?
C4 C5 1.369(12) . ?
C4 C10 1.470(12) . ?
C5 C6 1.394(12) . ?
C5 H5 0.9500 . ?
C6 C7 1.348(12) . ?
C6 H6 0.9500 . ?
C7 C8 1.425(12) . ?
C7 H7 0.9500 . ?
C8 C9 1.363(12) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C12 1.390(12) . ?
C11 C16 1.401(12) . ?
C12 C13 1.393(12) . ?
C12 H12 0.9500 . ?
C13 C14 1.363(12) . ?
C13 H13 0.9500 . ?
C14 C15 1.384(12) . ?
C14 H14 0.9500 . ?
C15 C16 1.404(13) . ?
C15 H15 0.9500 . ?
C17 C22 1.387(13) . ?
C17 C18 1.408(12) . ?
C18 C19 1.390(12) . ?
C18 C26 1.496(12) . ?
C19 C20 1.358(15) . ?
C19 H19 0.9500 . ?
C20 C21 1.408(15) . ?
C20 H20 0.9500 . ?
C21 C22 1.395(13) . ?
C21 H21 0.9500 . ?
C22 C23 1.527(13) . ?
C23 C24 1.520(15) . ?
C23 C25 1.532(16) . ?
C23 H23 1.0000 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C28 1.520(13) . ?
C26 C27 1.549(14) . ?
C26 H26 1.0000 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C34 1.393(13) . ?
C29 C30 1.394(13) . ?
C30 C31 1.397(13) . ?
C30 C38 1.522(14) . ?
C31 C32 1.362(15) . ?
C31 H31 0.9500 . ?
C32 C33 1.394(14) . ?
C32 H32 0.9500 . ?
C33 C34 1.392(12) . ?
C33 H33 0.9500 . ?
C34 C35 1.524(14) . ?
C35 C36 1.502(16) . ?
C35 C37 1.523(15) . ?
C35 H35 1.0000 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C40 1.525(17) . ?
C38 C39 1.531(16) . ?
C38 H38 1.0000 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 Pd1 C16 80.7(3) . . ?
C2 Pd1 N2 92.8(3) . . ?
C16 Pd1 N2 172.1(3) . . ?
C2 Pd1 Cl1 172.5(2) . . ?
C16 Pd1 Cl1 95.1(3) . . ?
N2 Pd1 Cl1 91.81(19) . . ?
C9 N1 C1 121.1(7) . . ?
C9 N1 C17 115.5(7) . . ?
C1 N1 C17 123.4(7) . . ?
C10 N2 C29 114.6(7) . . ?
C10 N2 Pd1 124.8(6) . . ?
C29 N2 Pd1 120.5(5) . . ?
N1 C1 C2 120.2(8) . . ?
N1 C1 C11 125.2(8) . . ?
C2 C1 C11 114.6(7) . . ?
C1 C2 C3 117.8(8) . . ?
C1 C2 Pd1 116.1(6) . . ?
C3 C2 Pd1 126.1(6) . . ?
C8 C3 C2 119.6(7) . . ?
C8 C3 C4 116.1(8) . . ?
C2 C3 C4 124.3(8) . . ?
C5 C4 C3 119.5(8) . . ?
C5 C4 C10 116.2(7) . . ?
C3 C4 C10 124.3(8) . . ?
C4 C5 C6 123.4(8) . . ?
C4 C5 H5 118.3 . . ?
C6 C5 H5 118.3 . . ?
C7 C6 C5 119.0(8) . . ?
C7 C6 H6 120.5 . . ?
C5 C6 H6 120.5 . . ?
C6 C7 C8 120.8(9) . . ?
C6 C7 H7 119.6 . . ?
C8 C7 H7 119.6 . . ?
C9 C8 C3 118.7(8) . . ?
C9 C8 C7 120.0(8) . . ?
C3 C8 C7 121.3(8) . . ?
N1 C9 C8 122.6(8) . . ?
N1 C9 H9 118.7 . . ?
C8 C9 H9 118.7 . . ?
N2 C10 C4 127.3(8) . . ?
N2 C10 H10 116.3 . . ?
C4 C10 H10 116.3 . . ?
C12 C11 C16 120.2(8) . . ?
C12 C11 C1 128.8(8) . . ?
C16 C11 C1 110.9(8) . . ?
C11 C12 C13 120.5(8) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 H12 119.8 . . ?
C14 C13 C12 119.9(8) . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C13 C14 C15 120.1(8) . . ?
C13 C14 H14 119.9 . . ?
C15 C14 H14 119.9 . . ?
C14 C15 C16 121.5(9) . . ?
C14 C15 H15 119.2 . . ?
C16 C15 H15 119.2 . . ?
C11 C16 C15 117.7(8) . . ?
C11 C16 Pd1 117.6(7) . . ?
C15 C16 Pd1 124.8(7) . . ?
C22 C17 C18 124.9(8) . . ?
C22 C17 N1 116.9(8) . . ?
C18 C17 N1 118.2(8) . . ?
C19 C18 C17 115.7(8) . . ?
C19 C18 C26 121.2(8) . . ?
C17 C18 C26 123.1(8) . . ?
C20 C19 C18 121.7(9) . . ?
C20 C19 H19 119.2 . . ?
C18 C19 H19 119.2 . . ?
C19 C20 C21 121.3(9) . . ?
C19 C20 H20 119.4 . . ?
C21 C20 H20 119.4 . . ?
C22 C21 C20 119.8(10) . . ?
C22 C21 H21 120.1 . . ?
C20 C21 H21 120.1 . . ?
C17 C22 C21 116.7(9) . . ?
C17 C22 C23 123.0(8) . . ?
C21 C22 C23 120.3(9) . . ?
C24 C23 C22 111.3(9) . . ?
C24 C23 C25 110.7(10) . . ?
C22 C23 C25 111.6(9) . . ?
C24 C23 H23 107.7 . . ?
C22 C23 H23 107.7 . . ?
C25 C23 H23 107.7 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C18 C26 C28 111.7(8) . . ?
C18 C26 C27 111.5(8) . . ?
C28 C26 C27 110.4(8) . . ?
C18 C26 H26 107.7 . . ?
C28 C26 H26 107.7 . . ?
C27 C26 H26 107.7 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C34 C29 C30 122.0(8) . . ?
C34 C29 N2 117.9(8) . . ?
C30 C29 N2 119.9(8) . . ?
C29 C30 C31 118.3(9) . . ?
C29 C30 C38 121.6(8) . . ?
C31 C30 C38 119.9(9) . . ?
C32 C31 C30 120.8(9) . . ?
C32 C31 H31 119.6 . . ?
C30 C31 H31 119.6 . . ?
C31 C32 C33 120.1(9) . . ?
C31 C32 H32 119.9 . . ?
C33 C32 H32 119.9 . . ?
C34 C33 C32 121.1(9) . . ?
C34 C33 H33 119.5 . . ?
C32 C33 H33 119.5 . . ?
C33 C34 C29 117.5(9) . . ?
C33 C34 C35 120.3(9) . . ?
C29 C34 C35 122.1(8) . . ?
C36 C35 C37 112.0(10) . . ?
C36 C35 C34 112.0(9) . . ?
C37 C35 C34 112.4(9) . . ?
C36 C35 H35 106.7 . . ?
C37 C35 H35 106.7 . . ?
C34 C35 H35 106.7 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C30 C38 C40 110.9(10) . . ?
C30 C38 C39 111.1(10) . . ?
C40 C38 C39 110.4(10) . . ?
C30 C38 H38 108.1 . . ?
C40 C38 H38 108.1 . . ?
C39 C38 H38 108.1 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
Cl3 C41 Cl2 115.1(8) . . ?
Cl3 C41 H41A 108.5 . . ?
Cl2 C41 H41A 108.5 . . ?
Cl3 C41 H41B 108.5 . . ?
Cl2 C41 H41B 108.5 . . ?
H41A C41 H41B 107.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C9 N1 C1 C2 1.8(12) . . . . ?
C17 N1 C1 C2 -176.7(8) . . . . ?
C9 N1 C1 C11 -178.9(8) . . . . ?
C17 N1 C1 C11 2.6(13) . . . . ?
N1 C1 C2 C3 1.2(12) . . . . ?
C11 C1 C2 C3 -178.2(8) . . . . ?
N1 C1 C2 Pd1 -176.2(6) . . . . ?
C11 C1 C2 Pd1 4.4(10) . . . . ?
C1 C2 C3 C8 -3.1(12) . . . . ?
Pd1 C2 C3 C8 174.1(7) . . . . ?
C1 C2 C3 C4 176.9(8) . . . . ?
Pd1 C2 C3 C4 -5.9(13) . . . . ?
C8 C3 C4 C5 2.3(13) . . . . ?
C2 C3 C4 C5 -177.7(9) . . . . ?
C8 C3 C4 C10 -178.5(8) . . . . ?
C2 C3 C4 C10 1.5(14) . . . . ?
C3 C4 C5 C6 -3.8(14) . . . . ?
C10 C4 C5 C6 177.0(9) . . . . ?
C4 C5 C6 C7 2.4(14) . . . . ?
C5 C6 C7 C8 0.4(14) . . . . ?
C2 C3 C8 C9 2.0(13) . . . . ?
C4 C3 C8 C9 -178.0(8) . . . . ?
C2 C3 C8 C7 -179.7(8) . . . . ?
C4 C3 C8 C7 0.3(13) . . . . ?
C6 C7 C8 C9 176.6(9) . . . . ?
C6 C7 C8 C3 -1.7(14) . . . . ?
C1 N1 C9 C8 -3.0(13) . . . . ?
C17 N1 C9 C8 175.6(8) . . . . ?
C3 C8 C9 N1 1.1(14) . . . . ?
C7 C8 C9 N1 -177.3(8) . . . . ?
C29 N2 C10 C4 179.6(9) . . . . ?
Pd1 N2 C10 C4 -3.1(13) . . . . ?
C5 C4 C10 N2 -177.4(9) . . . . ?
C3 C4 C10 N2 3.3(15) . . . . ?
N1 C1 C11 C12 -5.2(15) . . . . ?
C2 C1 C11 C12 174.2(9) . . . . ?
N1 C1 C11 C16 176.5(8) . . . . ?
C2 C1 C11 C16 -4.1(11) . . . . ?
C16 C11 C12 C13 -1.9(14) . . . . ?
C1 C11 C12 C13 179.9(9) . . . . ?
C11 C12 C13 C14 1.6(15) . . . . ?
C12 C13 C14 C15 -1.7(15) . . . . ?
C13 C14 C15 C16 2.2(15) . . . . ?
C12 C11 C16 C15 2.3(13) . . . . ?
C1 C11 C16 C15 -179.2(8) . . . . ?
C12 C11 C16 Pd1 -176.3(7) . . . . ?
C1 C11 C16 Pd1 2.1(10) . . . . ?
C14 C15 C16 C11 -2.5(14) . . . . ?
C14 C15 C16 Pd1 176.0(7) . . . . ?
C9 N1 C17 C22 -86.7(10) . . . . ?
C1 N1 C17 C22 91.9(11) . . . . ?
C9 N1 C17 C18 91.3(10) . . . . ?
C1 N1 C17 C18 -90.1(10) . . . . ?
C22 C17 C18 C19 0.1(15) . . . . ?
N1 C17 C18 C19 -177.8(8) . . . . ?
C22 C17 C18 C26 -179.5(9) . . . . ?
N1 C17 C18 C26 2.6(14) . . . . ?
C17 C18 C19 C20 -0.1(14) . . . . ?
C26 C18 C19 C20 179.5(9) . . . . ?
C18 C19 C20 C21 1.0(15) . . . . ?
C19 C20 C21 C22 -1.7(16) . . . . ?
C18 C17 C22 C21 -0.8(15) . . . . ?
N1 C17 C22 C21 177.1(8) . . . . ?
C18 C17 C22 C23 178.2(9) . . . . ?
N1 C17 C22 C23 -3.9(14) . . . . ?
C20 C21 C22 C17 1.5(14) . . . . ?
C20 C21 C22 C23 -177.4(10) . . . . ?
C17 C22 C23 C24 113.9(12) . . . . ?
C21 C22 C23 C24 -67.2(13) . . . . ?
C17 C22 C23 C25 -122.0(11) . . . . ?
C21 C22 C23 C25 57.0(13) . . . . ?
C19 C18 C26 C28 -56.6(12) . . . . ?
C17 C18 C26 C28 123.0(10) . . . . ?
C19 C18 C26 C27 67.4(11) . . . . ?
C17 C18 C26 C27 -113.1(10) . . . . ?
C10 N2 C29 C34 -95.3(10) . . . . ?
Pd1 N2 C29 C34 87.2(8) . . . . ?
C10 N2 C29 C30 89.2(10) . . . . ?
Pd1 N2 C29 C30 -88.2(9) . . . . ?
C34 C29 C30 C31 2.0(13) . . . . ?
N2 C29 C30 C31 177.2(8) . . . . ?
C34 C29 C30 C38 -173.6(9) . . . . ?
N2 C29 C30 C38 1.6(13) . . . . ?
C29 C30 C31 C32 -0.8(14) . . . . ?
C38 C30 C31 C32 174.9(9) . . . . ?
C30 C31 C32 C33 0.8(14) . . . . ?
C31 C32 C33 C34 -1.9(14) . . . . ?
C32 C33 C34 C29 3.0(13) . . . . ?
C32 C33 C34 C35 -178.2(9) . . . . ?
C30 C29 C34 C33 -3.0(13) . . . . ?
N2 C29 C34 C33 -178.4(8) . . . . ?
C30 C29 C34 C35 178.2(9) . . . . ?
N2 C29 C34 C35 2.8(12) . . . . ?
C33 C34 C35 C36 -85.6(11) . . . . ?
C29 C34 C35 C36 93.2(11) . . . . ?
C33 C34 C35 C37 41.5(13) . . . . ?
C29 C34 C35 C37 -139.8(10) . . . . ?
C29 C30 C38 C40 118.0(10) . . . . ?
C31 C30 C38 C40 -57.5(12) . . . . ?
C29 C30 C38 C39 -118.9(11) . . . . ?
C31 C30 C38 C39 65.6(14) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C41 H41A Cl1 0.99 2.96 3.817(14) 145.3 .
C9 H9 Cl1 0.95 2.81 3.642(9) 146.0 2_545
C41 H41A Cl1 0.99 2.96 3.817(14) 145.3 .
C9 H9 Cl1 0.95 2.81 3.642(9) 146.0 2_545

_refine_diff_density_max         1.766
_refine_diff_density_min         -1.704
_refine_diff_density_rms         0.150

_shelxl_version_number           2013-4

####################################################################### 
# 
# 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_wmj18009_0m
_database_code_depnum_ccdc_archive 'CCDC 1936631'
loop_
_audit_author_name
_audit_author_address
'Zhang jun'
;East China University of Science and Technology
China
;
_audit_update_record             
;
2019-06-26 deposited with the CCDC.	2020-05-05 downloaded from the CCDC.
;
_audit_creation_date             2018-03-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C63 H78 Au N5 Pd, 2(B F4)'
_chemical_formula_sum            'C63 H78 Au B2 F8 N5 Pd'
_chemical_formula_weight         1382.29
_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 0.0150 0.0070 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -4.8270 6.1600 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0070 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0600 0.0410 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0250 0.0140 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.0660 3.1310 '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           11
_space_group_name_H-M_alt        'P 1 21/m 1'
_space_group_name_Hall           '-P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, z'

_cell_length_a                   15.3922(2)
_cell_length_b                   14.4465(2)
_cell_length_c                   16.7191(2)
_cell_angle_alpha                90
_cell_angle_beta                 115.7160(10)
_cell_angle_gamma                90
_cell_volume                     3349.50(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9928
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      54.883
_cell_measurement_theta_min      2.840
_shelx_estimated_absorpt_T_max   0.913
_shelx_estimated_absorpt_T_min   0.801
_exptl_absorpt_coefficient_mu    4.657
_exptl_absorpt_correction_T_max  0.7508
_exptl_absorpt_correction_T_min  0.5226
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1513 before and 0.0605 after correction. The Ratio of minimum to maximum transmission is 0.6961. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.371
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1396
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0494
_diffrn_reflns_av_unetI/netI     0.0355
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            36285
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        52.980
_diffrn_reflns_theta_max         52.980
_diffrn_reflns_theta_min         2.839
_diffrn_ambient_temperature      170.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5599
_reflns_number_total             6170
_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 v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.343
_refine_diff_density_min         -1.368
_refine_diff_density_rms         0.107
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     412
_refine_ls_number_reflns         6170
_refine_ls_number_restraints     64
_refine_ls_R_factor_all          0.0442
_refine_ls_R_factor_gt           0.0390
_refine_ls_restrained_S_all      1.132
_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)+(0.0347P)²+12.5930P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0901
_refine_ls_wR_factor_ref         0.0929
_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. Restrained distances
 F4-B2 = F5_$1-B2 = F5-B2 = F6-B2
 1.34 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
F1 \\sim F2 \\sim F3 \\sim B1: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02
F4 \\sim F5 \\sim F5 \\sim F6 \\sim B2: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02
Uanis(B1) \\sim Ueq, Uanis(F3) \\sim Ueq, Uanis(F1) \\sim Ueq, Uanis(F2) \\sim
Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
4. Others
 Fixed Sof: H40A(0.5) H40B(0.5) H40C(0.5)
5.a Ternary CH refined with riding coordinates:
 C15(H15), C22(H22), C33(H33), C36(H36)
5.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C9(H9), C10(H10), C13(H13), C14(H14), C20(H20),
 C21(H21), C26(H26), C29(H29), C30(H30), C31(H31)
5.c Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C23(H23A,H23B,H23C), C24(H24A,H24B,
 H24C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C37(H37A,H37B,H37C), C38(H38A,
 H38B,H38C), C40(H40A,H40B,H40C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.32359(2) 0.750000 0.28072(2) 0.02128(9) Uani 1 2 d S T P . .
Pd1 Pd 0.50448(3) 0.750000 0.27279(3) 0.02534(12) Uani 1 2 d S T P . .
N1 N 0.4413(3) 0.750000 0.4793(3) 0.0215(11) Uani 1 2 d S T P . .
N2 N 0.6502(4) 0.750000 0.3088(4) 0.0347(14) Uani 1 2 d S T P . .
N3 N 0.4598(4) 0.750000 0.1317(4) 0.0393(15) Uani 1 2 d S T P . .
N4 N 0.1638(2) 0.6759(3) 0.1089(2) 0.0230(8) Uani 1 1 d . . . . .
C1 C 0.4433(4) 0.750000 0.3976(4) 0.0227(13) Uani 1 2 d S T P . .
C2 C 0.5302(4) 0.750000 0.3959(4) 0.0223(13) Uani 1 2 d S T P . .
C3 C 0.6183(4) 0.750000 0.4721(4) 0.0237(13) Uani 1 2 d S T P . .
C4 C 0.7095(5) 0.750000 0.4701(4) 0.0316(16) Uani 1 2 d S T P . .
C5 C 0.7910(5) 0.750000 0.5494(5) 0.0394(18) Uani 1 2 d S T P . .
H5 H 0.852366 0.750000 0.548630 0.047 Uiso 1 2 calc RS T P . .
C6 C 0.7866(5) 0.750000 0.6312(4) 0.0398(18) Uani 1 2 d S T P . .
H6 H 0.844588 0.750000 0.684692 0.048 Uiso 1 2 calc RS T P . .
C7 C 0.6994(5) 0.750000 0.6349(4) 0.0323(16) Uani 1 2 d S T P . .
H7 H 0.696622 0.750000 0.690594 0.039 Uiso 1 2 calc RS T P . .
C8 C 0.6136(4) 0.750000 0.5548(4) 0.0231(13) Uani 1 2 d S T P . .
C9 C 0.5224(4) 0.750000 0.5550(4) 0.0245(14) Uani 1 2 d S T P . .
H9 H 0.518293 0.750000 0.610053 0.029 Uiso 1 2 calc RS T P . .
C10 C 0.7197(5) 0.750000 0.3878(4) 0.0400(18) Uani 1 2 d S T P . .
H10 H 0.783534 0.750000 0.392546 0.048 Uiso 1 2 calc RS T P . .
C11 C 0.6758(5) 0.750000 0.2343(4) 0.0357(17) Uani 1 2 d S T P . .
C12 C 0.6851(4) 0.6646(5) 0.1998(3) 0.0447(14) Uani 1 1 d . . . . .
C13 C 0.7005(4) 0.6676(5) 0.1232(4) 0.0557(17) Uani 1 1 d . . . . .
H13 H 0.706824 0.611322 0.096831 0.067 Uiso 1 1 calc R . . . .
C14 C 0.7066(7) 0.750000 0.0853(6) 0.060(3) Uani 1 2 d S T P . .
H14 H 0.715158 0.750000 0.032348 0.072 Uiso 1 2 calc RS T P . .
C15 C 0.6814(4) 0.5725(5) 0.2417(4) 0.0532(16) Uani 1 1 d . . . . .
H15 H 0.640950 0.581114 0.274549 0.064 Uiso 1 1 calc R . . . .
C16 C 0.6369(5) 0.4940(5) 0.1755(5) 0.074(2) Uani 1 1 d . . . . .
H16A H 0.624738 0.440914 0.205699 0.111 Uiso 1 1 calc GR . . . .
H16B H 0.681400 0.475691 0.150551 0.111 Uiso 1 1 calc GR . . . .
H16C H 0.575963 0.514893 0.127570 0.111 Uiso 1 1 calc GR . . . .
C17 C 0.7830(5) 0.5449(6) 0.3098(5) 0.083(2) Uani 1 1 d . . . . .
H17A H 0.824031 0.534566 0.279353 0.125 Uiso 1 1 calc GR . . . .
H17B H 0.779402 0.487937 0.340064 0.125 Uiso 1 1 calc GR . . . .
H17C H 0.810388 0.594638 0.353526 0.125 Uiso 1 1 calc GR . . . .
C18 C 0.3484(4) 0.750000 0.4817(4) 0.0229(13) Uani 1 2 d S T P . .
C19 C 0.3061(3) 0.6642(4) 0.4814(3) 0.0331(11) Uani 1 1 d . . . . .
C20 C 0.2151(4) 0.6677(4) 0.4800(4) 0.0476(14) Uani 1 1 d . . . . .
H20 H 0.183091 0.611504 0.480175 0.057 Uiso 1 1 calc R . . . .
C21 C 0.1707(6) 0.750000 0.4785(6) 0.052(2) Uani 1 2 d S T P . .
H21 H 0.107999 0.750001 0.476268 0.062 Uiso 1 2 calc RS T P . .
C22 C 0.3546(4) 0.5730(4) 0.4813(3) 0.0386(12) Uani 1 1 d . . . . .
H22 H 0.417816 0.587555 0.480579 0.046 Uiso 1 1 calc R . . . .
C23 C 0.2965(5) 0.5153(5) 0.3994(4) 0.0680(19) Uani 1 1 d . . . . .
H23A H 0.237003 0.494171 0.401439 0.102 Uiso 1 1 calc GR . . . .
H23B H 0.334617 0.461582 0.397845 0.102 Uiso 1 1 calc GR . . . .
H23C H 0.280377 0.552922 0.346029 0.102 Uiso 1 1 calc GR . . . .
C24 C 0.3758(6) 0.5174(5) 0.5654(4) 0.069(2) Uani 1 1 d . . . . .
H24A H 0.415687 0.554496 0.617618 0.104 Uiso 1 1 calc GR . . . .
H24B H 0.410398 0.460561 0.564960 0.104 Uiso 1 1 calc GR . . . .
H24C H 0.315084 0.501406 0.567704 0.104 Uiso 1 1 calc GR . . . .
C25 C 0.2050(4) 0.750000 0.1608(4) 0.0240(13) Uani 1 2 d S T P . .
C26 C 0.0990(3) 0.7039(3) 0.0247(3) 0.0291(10) Uani 1 1 d . . . . .
H26 H 0.061751 0.664811 -0.023804 0.035 Uiso 1 1 calc R . . . .
C27 C 0.1688(3) 0.5799(3) 0.1372(3) 0.0286(10) Uani 1 1 d . . . . .
C28 C 0.0925(3) 0.5480(4) 0.1544(3) 0.0332(11) Uani 1 1 d . . . . .
C29 C 0.0919(4) 0.4530(4) 0.1723(3) 0.0445(14) Uani 1 1 d . . . . .
H29 H 0.041346 0.428162 0.183923 0.053 Uiso 1 1 calc R . . . .
C30 C 0.1629(4) 0.3962(4) 0.1733(4) 0.0496(15) Uani 1 1 d . . . . .
H30 H 0.159921 0.331875 0.183826 0.060 Uiso 1 1 calc R . . . .
C31 C 0.2388(4) 0.4296(4) 0.1595(3) 0.0444(14) Uani 1 1 d . . . . .
H31 H 0.288294 0.388707 0.162028 0.053 Uiso 1 1 calc R . . . .
C32 C 0.2437(3) 0.5231(3) 0.1418(3) 0.0326(11) Uani 1 1 d . . . . .
C33 C 0.3291(3) 0.5596(4) 0.1289(3) 0.0387(12) Uani 1 1 d . . . . .
H33 H 0.323174 0.628476 0.123110 0.046 Uiso 1 1 calc R . . . .
C34 C 0.3317(4) 0.5210(5) 0.0452(4) 0.0552(16) Uani 1 1 d . . . . .
H34A H 0.332398 0.453252 0.047568 0.083 Uiso 1 1 calc GR . . . .
H34B H 0.389822 0.543142 0.041173 0.083 Uiso 1 1 calc GR . . . .
H34C H 0.274455 0.541919 -0.006921 0.083 Uiso 1 1 calc GR . . . .
C35 C 0.4232(4) 0.5366(4) 0.2112(4) 0.0490(15) Uani 1 1 d . . . . .
H35A H 0.419258 0.560058 0.264572 0.074 Uiso 1 1 calc GR . . . .
H35B H 0.477684 0.565811 0.205517 0.074 Uiso 1 1 calc GR . . . .
H35C H 0.432445 0.469387 0.215948 0.074 Uiso 1 1 calc GR . . . .
C36 C 0.0133(4) 0.6094(4) 0.1542(3) 0.0395(12) Uani 1 1 d . . . . .
H36 H 0.025193 0.673453 0.138463 0.047 Uiso 1 1 calc R . . . .
C37 C -0.0846(4) 0.5781(6) 0.0839(5) 0.078(2) Uani 1 1 d . . . . .
H37A H -0.082061 0.572525 0.026555 0.117 Uiso 1 1 calc GR . . . .
H37B H -0.133730 0.623609 0.079243 0.117 Uiso 1 1 calc GR . . . .
H37C H -0.100873 0.517869 0.100822 0.117 Uiso 1 1 calc GR . . . .
C38 C 0.0129(6) 0.6136(6) 0.2449(4) 0.082(2) Uani 1 1 d . . . . .
H38A H 0.004884 0.551054 0.263351 0.123 Uiso 1 1 calc GR . . . .
H38B H -0.040592 0.652778 0.241526 0.123 Uiso 1 1 calc GR . . . .
H38C H 0.073997 0.639706 0.288133 0.123 Uiso 1 1 calc GR . . . .
C39 C 0.4438(6) 0.750000 0.0594(5) 0.045(2) Uani 1 2 d S T P . .
C40 C 0.4216(8) 0.750000 -0.0348(5) 0.076(3) Uani 1 2 d S T P . .
H40A H 0.468317 0.711014 -0.044439 0.114 Uiso 0.5 1 calc GR . . A -1
H40B H 0.425253 0.813401 -0.053948 0.114 Uiso 0.5 1 calc GR . . A -1
H40C H 0.356485 0.725585 -0.069132 0.114 Uiso 0.5 1 calc GR . . A -1
F1 F 0.5948(5) 0.750000 0.7672(5) 0.109(2) Uani 1 2 d S TU P . .
F2 F 0.5331(6) 0.8196(4) 0.8465(4) 0.150(2) Uani 1 1 d . U . . .
F3 F 0.4485(10) 0.750000 0.7249(9) 0.227(5) Uani 1 2 d S TU P . .
B1 B 0.5250(10) 0.750000 0.7909(8) 0.065(3) Uani 1 2 d S TU P . .
F4 F 1.0242(5) 0.750000 0.8073(5) 0.114(2) Uani 1 2 d DS TU P . .
F5 F 1.1637(6) 0.6798(7) 0.8604(5) 0.227(5) Uani 1 1 d D U . . .
F6 F 1.1213(10) 0.750000 0.7319(7) 0.255(6) Uani 1 2 d DS TU P . .
B2 B 1.1125(12) 0.750000 0.8113(11) 0.175(6) Uani 1 2 d DS TU P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 Pd1 2.8443(5) . ?
Au1 C1 2.022(6) . ?
Au1 C25 2.043(6) . ?
Pd1 N2 2.055(5) . ?
Pd1 N3 2.152(6) . ?
Pd1 C2 1.920(6) . ?
N1 C1 1.379(7) . ?
N1 C9 1.338(8) . ?
N1 C18 1.448(8) . ?
N2 C10 1.289(9) . ?
N2 C11 1.461(8) . ?
N3 C39 1.123(9) . ?
N4 C25 1.351(5) . ?
N4 C26 1.386(5) . ?
N4 C27 1.456(6) . ?
C1 C2 1.350(8) . ?
C2 C3 1.401(8) . ?
C3 C4 1.418(9) . ?
C3 C8 1.417(8) . ?
C4 C5 1.375(9) . ?
C4 C10 1.452(9) . ?
C5 H5 0.9500 . ?
C5 C6 1.399(10) . ?
C6 H6 0.9500 . ?
C6 C7 1.370(10) . ?
C7 H7 0.9500 . ?
C7 C8 1.416(9) . ?
C8 C9 1.404(9) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C12 1.396(7) 4_575 ?
C11 C12 1.396(7) . ?
C12 C13 1.402(7) . ?
C12 C15 1.516(9) . ?
C13 H13 0.9500 . ?
C13 C14 1.370(8) . ?
C14 H14 0.9500 . ?
C15 H15 1.0000 . ?
C15 C16 1.524(9) . ?
C15 C17 1.535(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 C19 1.399(6) 4_575 ?
C18 C19 1.399(6) . ?
C19 C20 1.392(7) . ?
C19 C22 1.514(7) . ?
C20 H20 0.9500 . ?
C20 C21 1.366(7) . ?
C21 H21 0.9500 . ?
C22 H22 1.0000 . ?
C22 C23 1.519(8) . ?
C22 C24 1.528(7) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C26 C26 1.331(10) 4_575 ?
C26 H26 0.9500 . ?
C27 C28 1.402(7) . ?
C27 C32 1.391(7) . ?
C28 C29 1.406(7) . ?
C28 C36 1.507(7) . ?
C29 H29 0.9500 . ?
C29 C30 1.362(8) . ?
C30 H30 0.9500 . ?
C30 C31 1.374(8) . ?
C31 H31 0.9500 . ?
C31 C32 1.392(7) . ?
C32 C33 1.515(7) . ?
C33 H33 1.0000 . ?
C33 C34 1.523(7) . ?
C33 C35 1.540(7) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36 1.0000 . ?
C36 C37 1.522(8) . ?
C36 C38 1.520(8) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C40 1.460(10) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
F1 B1 1.297(13) . ?
F2 B1 1.338(9) . ?
F3 B1 1.214(16) . ?
F4 B2 1.332(15) . ?
F5 B2 1.328(10) . ?
F6 B2 1.393(14) . ?

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 Au1 Pd1 62.94(17) . . ?
C1 Au1 C25 178.4(2) . . ?
C25 Au1 Pd1 115.45(17) . . ?
N2 Pd1 N3 96.3(2) . . ?
C2 Pd1 N2 89.7(2) . . ?
C2 Pd1 N3 174.0(2) . . ?
C1 N1 C18 118.3(5) . . ?
C9 N1 C1 121.6(5) . . ?
C9 N1 C18 120.1(5) . . ?
C10 N2 Pd1 128.0(5) . . ?
C10 N2 C11 117.6(6) . . ?
C11 N2 Pd1 114.4(4) . . ?
C39 N3 Pd1 174.7(6) . . ?
C25 N4 C26 110.6(4) . . ?
C25 N4 C27 127.0(4) . . ?
C26 N4 C27 121.5(4) . . ?
Au1 C1 Pd1 73.96(18) . . ?
N1 C1 Au1 123.7(4) . . ?
N1 C1 Pd1 162.4(4) . . ?
C2 C1 Au1 118.4(4) . . ?
C2 C1 Pd1 44.4(3) . . ?
C2 C1 N1 118.0(5) . . ?
C1 C2 Pd1 106.1(4) . . ?
C1 C2 C3 123.9(6) . . ?
C3 C2 Pd1 130.0(5) . . ?
C2 C3 C4 123.8(6) . . ?
C2 C3 C8 116.6(5) . . ?
C8 C3 C4 119.6(6) . . ?
C3 C4 C10 122.5(6) . . ?
C5 C4 C3 118.5(6) . . ?
C5 C4 C10 119.0(6) . . ?
C4 C5 H5 118.9 . . ?
C4 C5 C6 122.1(7) . . ?
C6 C5 H5 118.9 . . ?
C5 C6 H6 119.7 . . ?
C7 C6 C5 120.5(6) . . ?
C7 C6 H6 119.7 . . ?
C6 C7 H7 120.4 . . ?
C6 C7 C8 119.2(6) . . ?
C8 C7 H7 120.4 . . ?
C7 C8 C3 120.1(6) . . ?
C9 C8 C3 118.5(5) . . ?
C9 C8 C7 121.4(6) . . ?
N1 C9 C8 121.4(5) . . ?
N1 C9 H9 119.3 . . ?
C8 C9 H9 119.3 . . ?
N2 C10 C4 126.0(6) . . ?
N2 C10 H10 117.0 . . ?
C4 C10 H10 117.0 . . ?
C12 C11 N2 117.8(3) 4_575 . ?
C12 C11 N2 117.8(3) . . ?
C12 C11 C12 124.4(6) . 4_575 ?
C11 C12 C13 116.0(6) . . ?
C11 C12 C15 123.6(4) . . ?
C13 C12 C15 120.4(6) . . ?
C12 C13 H13 119.2 . . ?
C14 C13 C12 121.5(6) . . ?
C14 C13 H13 119.2 . . ?
C13 C14 C13 120.6(7) . 4_575 ?
C13 C14 H14 119.7 4_575 . ?
C13 C14 H14 119.7 . . ?
C12 C15 H15 107.6 . . ?
C12 C15 C16 114.3(5) . . ?
C12 C15 C17 109.9(5) . . ?
C16 C15 H15 107.6 . . ?
C16 C15 C17 109.7(6) . . ?
C17 C15 H15 107.5 . . ?
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 . . ?
C19 C18 N1 117.6(3) 4_575 . ?
C19 C18 N1 117.6(3) . . ?
C19 C18 C19 124.8(6) . 4_575 ?
C18 C19 C22 122.8(4) . . ?
C20 C19 C18 115.5(5) . . ?
C20 C19 C22 121.7(5) . . ?
C19 C20 H20 119.2 . . ?
C21 C20 C19 121.6(6) . . ?
C21 C20 H20 119.2 . . ?
C20 C21 C20 121.0(7) . 4_575 ?
C20 C21 H21 119.5 4_575 . ?
C20 C21 H21 119.5 . . ?
C19 C22 H22 107.5 . . ?
C19 C22 C23 112.4(5) . . ?
C19 C22 C24 111.4(5) . . ?
C23 C22 H22 107.5 . . ?
C23 C22 C24 110.4(5) . . ?
C24 C22 H22 107.5 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N4 C25 Au1 127.0(3) 4_575 . ?
N4 C25 Au1 127.0(3) . . ?
N4 C25 N4 104.9(5) 4_575 . ?
N4 C26 H26 126.5 . . ?
C26 C26 N4 107.0(2) 4_575 . ?
C26 C26 H26 126.5 4_575 . ?
C28 C27 N4 116.7(4) . . ?
C32 C27 N4 120.3(4) . . ?
C32 C27 C28 122.9(5) . . ?
C27 C28 C29 116.7(5) . . ?
C27 C28 C36 123.6(5) . . ?
C29 C28 C36 119.7(5) . . ?
C28 C29 H29 119.6 . . ?
C30 C29 C28 120.8(5) . . ?
C30 C29 H29 119.6 . . ?
C29 C30 H30 119.2 . . ?
C29 C30 C31 121.5(5) . . ?
C31 C30 H30 119.2 . . ?
C30 C31 H31 119.8 . . ?
C30 C31 C32 120.4(5) . . ?
C32 C31 H31 119.8 . . ?
C27 C32 C31 117.7(5) . . ?
C27 C32 C33 122.5(5) . . ?
C31 C32 C33 119.9(5) . . ?
C32 C33 H33 108.2 . . ?
C32 C33 C34 111.9(4) . . ?
C32 C33 C35 109.6(4) . . ?
C34 C33 H33 108.2 . . ?
C34 C33 C35 110.7(4) . . ?
C35 C33 H33 108.2 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C28 C36 H36 107.8 . . ?
C28 C36 C37 110.8(5) . . ?
C28 C36 C38 112.0(5) . . ?
C37 C36 H36 107.8 . . ?
C38 C36 H36 107.8 . . ?
C38 C36 C37 110.5(5) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N3 C39 C40 179.3(9) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
F1 B1 F2 111.9(8) . 4_575 ?
F1 B1 F2 111.9(8) . . ?
F2 B1 F2 97.4(9) . 4_575 ?
F3 B1 F1 109.2(12) . . ?
F3 B1 F2 113.1(9) . 4_575 ?
F3 B1 F2 113.1(9) . . ?
F4 B2 F6 118.1(15) . . ?
F5 B2 F4 110.4(9) 4_575 . ?
F5 B2 F4 110.4(9) . . ?
F5 B2 F5 99.7(16) 4_575 . ?
F5 B2 F6 108.3(9) 4_575 . ?
F5 B2 F6 108.3(9) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 -0.638 0.500 386.9 121.8 ?
2 0.165 0.250 0.044 17.4 0.0 ?
3 0.835 0.750 0.956 17.4 0.0 ?

_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_mo_d8v19375_0m
_database_code_depnum_ccdc_archive 'CCDC 1936626'
loop_
_audit_author_name
_audit_author_address
'Zhang jun'
;East China University of Science and Technology
China
;
_audit_update_record             
;
2019-06-26 deposited with the CCDC.	2020-05-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C46 H42 Au F3 N O3 P S'
_chemical_formula_weight         973.80

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'
Au Au -2.0133 8.8022 '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'
P P 0.1023 0.0942 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.4529(3)
_cell_length_b                   13.4595(3)
_cell_length_c                   21.5529(6)
_cell_angle_alpha                90
_cell_angle_beta                 93.9560(10)
_cell_angle_gamma                90
_cell_volume                     4182.67(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    9968
_cell_measurement_theta_min      4.849
_cell_measurement_theta_max      55.003

_exptl_crystal_description       prismatic
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.546
_exptl_crystal_F_000             1944
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    3.660
_shelx_estimated_absorpt_T_min   0.668
_shelx_estimated_absorpt_T_max   0.784
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5636
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20534
_diffrn_reflns_av_unetI/netI     0.0384
_diffrn_reflns_av_R_equivalents  0.0275
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.317
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             8206
_reflns_number_gt                6878
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0157P)²+4.0947P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00039(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         8206
_refine_ls_number_parameters     546
_refine_ls_number_restraints     110
_refine_ls_R_factor_all          0.0373
_refine_ls_R_factor_gt           0.0271
_refine_ls_wR_factor_ref         0.0593
_refine_ls_wR_factor_gt          0.0551
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.30400(2) 0.76107(2) 0.49343(2) 0.02882(6) Uani 1 1 d . . . . .
P1 P 0.15781(6) 0.74164(6) 0.44881(4) 0.0318(2) Uani 1 1 d . . . . .
N1 N 0.46945(17) 0.73186(17) 0.58362(13) 0.0252(6) Uani 1 1 d . . . . .
C1 C 0.4395(2) 0.7724(2) 0.52646(15) 0.0243(7) Uani 1 1 d . . . . .
C2 C 0.5069(2) 0.8119(2) 0.49107(15) 0.0247(7) Uani 1 1 d . . . . .
C3 C 0.6031(2) 0.8064(2) 0.51094(17) 0.0288(7) Uani 1 1 d . . . . .
C4 C 0.6747(2) 0.8446(3) 0.4761(2) 0.0416(9) Uani 1 1 d . . . . .
H4 H 0.6599 0.8754 0.4370 0.050 Uiso 1 1 calc R U . . .
C5 C 0.7649(3) 0.8370(3) 0.4988(2) 0.0525(11) Uani 1 1 d . . . . .
H5 H 0.8123 0.8636 0.4753 0.063 Uiso 1 1 calc R U . . .
C6 C 0.7894(2) 0.7909(3) 0.5558(2) 0.0473(10) Uani 1 1 d . . . . .
H6 H 0.8529 0.7859 0.5701 0.057 Uiso 1 1 calc R U . . .
C7 C 0.7230(2) 0.7533(2) 0.59067(19) 0.0381(9) Uani 1 1 d . . . . .
H7 H 0.7397 0.7220 0.6294 0.046 Uiso 1 1 calc R U . . .
C8 C 0.6283(2) 0.7611(2) 0.56876(16) 0.0293(7) Uani 1 1 d . . . . .
C9 C 0.5583(2) 0.7263(2) 0.60478(16) 0.0288(7) Uani 1 1 d . . . . .
H9 H 0.5741 0.6984 0.6446 0.035 Uiso 1 1 calc R U . . .
C10 C 0.3989(2) 0.6924(2) 0.62277(15) 0.0274(7) Uani 1 1 d . . . . .
C11 C 0.3762(2) 0.5913(2) 0.61699(16) 0.0316(8) Uani 1 1 d . . . . .
C12 C 0.3096(2) 0.5554(3) 0.65459(18) 0.0384(9) Uani 1 1 d . . . . .
H12 H 0.2926 0.4873 0.6523 0.046 Uiso 1 1 calc R U . . .
C13 C 0.2677(3) 0.6175(3) 0.69528(18) 0.0417(9) Uani 1 1 d . . . . .
H13 H 0.2225 0.5914 0.7208 0.050 Uiso 1 1 calc R U . . .
C14 C 0.2906(2) 0.7163(3) 0.69937(18) 0.0394(9) Uani 1 1 d . . . . .
H14 H 0.2604 0.7580 0.7273 0.047 Uiso 1 1 calc R U . . .
C15 C 0.3582(2) 0.7569(2) 0.66282(17) 0.0336(8) Uani 1 1 d . . . . .
C16 C 0.3823(3) 0.8669(3) 0.66908(19) 0.0448(10) Uani 1 1 d . . . . .
H16 H 0.4348 0.8805 0.6424 0.054 Uiso 1 1 calc R U . . .
C17 C 0.4153(3) 0.8925(3) 0.7362(2) 0.0550(11) Uani 1 1 d . . . . .
H17A H 0.3671 0.8744 0.7640 0.083 Uiso 1 1 calc R U . . .
H17B H 0.4278 0.9639 0.7395 0.083 Uiso 1 1 calc R U . . .
H17C H 0.4722 0.8554 0.7481 0.083 Uiso 1 1 calc R U . . .
C18 C 0.3005(3) 0.9311(3) 0.6452(2) 0.0669(14) Uani 1 1 d . . . . .
H18A H 0.2849 0.9163 0.6012 0.100 Uiso 1 1 calc R U . . .
H18B H 0.3172 1.0014 0.6498 0.100 Uiso 1 1 calc R U . . .
H18C H 0.2469 0.9168 0.6692 0.100 Uiso 1 1 calc R U . . .
C19 C 0.4214(2) 0.5233(2) 0.57156(18) 0.0366(9) Uani 1 1 d . . . . .
H19 H 0.4517 0.5662 0.5409 0.044 Uiso 1 1 calc R U . . .
C20 C 0.4972(3) 0.4600(3) 0.6054(2) 0.0513(11) Uani 1 1 d . . . . .
H20A H 0.5452 0.5036 0.6248 0.077 Uiso 1 1 calc R U . . .
H20B H 0.5248 0.4160 0.5755 0.077 Uiso 1 1 calc R U . . .
H20C H 0.4700 0.4201 0.6375 0.077 Uiso 1 1 calc R U . . .
C21 C 0.3503(3) 0.4575(3) 0.5352(2) 0.0542(11) Uani 1 1 d . . . . .
H21A H 0.3260 0.4081 0.5632 0.081 Uiso 1 1 calc R U . . .
H21B H 0.3802 0.4235 0.5017 0.081 Uiso 1 1 calc R U . . .
H21C H 0.2993 0.4987 0.5174 0.081 Uiso 1 1 calc R U . . .
C22 C 0.4750(2) 0.8623(2) 0.43162(16) 0.0272(7) Uani 1 1 d . . . . .
C23 C 0.4168(2) 0.9445(2) 0.43323(18) 0.0343(8) Uani 1 1 d . . . . .
H23 H 0.3981 0.9684 0.4719 0.041 Uiso 1 1 calc R U . . .
C24 C 0.3861(3) 0.9914(2) 0.37854(19) 0.0382(9) Uani 1 1 d . . . . .
H24 H 0.3469 1.0480 0.3800 0.046 Uiso 1 1 calc R U . . .
C25 C 0.4113(3) 0.9574(3) 0.3224(2) 0.0449(10) Uani 1 1 d . . . . .
H25 H 0.3892 0.9897 0.2851 0.054 Uiso 1 1 calc R U . . .
C26 C 0.4691(3) 0.8759(3) 0.32018(19) 0.0463(10) Uani 1 1 d . . . . .
H26 H 0.4870 0.8523 0.2812 0.056 Uiso 1 1 calc R U . . .
C27 C 0.5009(3) 0.8286(3) 0.37443(17) 0.0377(9) Uani 1 1 d . . . . .
H27 H 0.5407 0.7727 0.3726 0.045 Uiso 1 1 calc R U . . .
C28 C 0.0786(2) 0.6865(2) 0.50028(19) 0.0362(9) Uani 1 1 d . . . . .
C29 C 0.1031(3) 0.6835(4) 0.5627(2) 0.0619(13) Uani 1 1 d . . . . .
H29 H 0.1607 0.7108 0.5784 0.074 Uiso 1 1 calc R U . . .
C30 C 0.0439(3) 0.6406(4) 0.6035(3) 0.0834(18) Uani 1 1 d . . . . .
H30 H 0.0614 0.6385 0.6468 0.100 Uiso 1 1 calc R U . . .
C31 C -0.0387(3) 0.6016(4) 0.5816(3) 0.0747(17) Uani 1 1 d . . . . .
H31 H -0.0787 0.5727 0.6097 0.090 Uiso 1 1 calc R U . . .
C32 C -0.0647(3) 0.6036(3) 0.5197(3) 0.0626(14) Uani 1 1 d . . . . .
H32 H -0.1225 0.5762 0.5046 0.075 Uiso 1 1 calc R U . . .
C33 C -0.0061(2) 0.6460(3) 0.4788(2) 0.0502(11) Uani 1 1 d . . . . .
H33 H -0.0241 0.6473 0.4356 0.060 Uiso 1 1 calc R U . . .
C34 C 0.1043(2) 0.8569(3) 0.42015(17) 0.0352(8) Uani 1 1 d . . . . .
C35 C 0.0215(3) 0.8916(3) 0.4385(2) 0.0492(11) Uani 1 1 d . . . . .
H35 H -0.0117 0.8543 0.4672 0.059 Uiso 1 1 calc R U . . .
C36 C -0.0143(3) 0.9814(3) 0.4154(2) 0.0619(13) Uani 1 1 d . . . . .
H36 H -0.0719 1.0050 0.4282 0.074 Uiso 1 1 calc R U . . .
C37 C 0.0326(4) 1.0352(3) 0.3746(2) 0.0630(14) Uani 1 1 d . . . . .
H37 H 0.0073 1.0958 0.3585 0.076 Uiso 1 1 calc R U . . .
C38 C 0.1171(4) 1.0022(3) 0.3565(2) 0.0661(14) Uani 1 1 d . . . . .
H38 H 0.1507 1.0405 0.3286 0.079 Uiso 1 1 calc R U . . .
C39 C 0.1522(3) 0.9133(3) 0.3793(2) 0.0557(11) Uani 1 1 d . . . . .
H39 H 0.2102 0.8903 0.3668 0.067 Uiso 1 1 calc R U . . .
C40 C 0.1558(2) 0.6609(3) 0.38115(18) 0.0382(9) Uani 1 1 d . . . . .
C41 C 0.0857(3) 0.6679(3) 0.3342(2) 0.0610(13) Uani 1 1 d . . . . .
H41 H 0.0395 0.7179 0.3358 0.073 Uiso 1 1 calc R U . . .
C42 C 0.0831(4) 0.6016(4) 0.2847(2) 0.0776(16) Uani 1 1 d . . . . .
H42 H 0.0349 0.6063 0.2525 0.093 Uiso 1 1 calc R U . . .
C43 C 0.1496(4) 0.5294(4) 0.2820(2) 0.0694(15) Uani 1 1 d . . . . .
H43 H 0.1472 0.4837 0.2484 0.083 Uiso 1 1 calc R U . . .
C44 C 0.2198(3) 0.5235(3) 0.3280(2) 0.0564(12) Uani 1 1 d . . . . .
H44 H 0.2664 0.4741 0.3258 0.068 Uiso 1 1 calc R U . . .
C45 C 0.2230(3) 0.5883(3) 0.3771(2) 0.0455(10) Uani 1 1 d . . . . .
H45 H 0.2719 0.5834 0.4087 0.055 Uiso 1 1 calc R U . . .
S1 S 0.28999(7) 0.27525(8) 0.73157(5) 0.0466(2) Uani 1 1 d D . . . .
O1 O 0.3352(3) 0.3015(3) 0.67744(19) 0.1000(14) Uani 1 1 d . . . . .
O2 O 0.3170(2) 0.1844(2) 0.76120(15) 0.0619(8) Uani 1 1 d . . . . .
O3 O 0.2746(4) 0.3572(2) 0.77192(18) 0.1239(18) Uani 1 1 d . . . . .
F1 F 0.1424(5) 0.1911(5) 0.6750(4) 0.0929(16) Uani 0.5 1 d . U P A 1
F2 F 0.1255(4) 0.2504(5) 0.7665(4) 0.0848(16) Uani 0.5 1 d . U P A 1
F3 F 0.1355(5) 0.3510(5) 0.6894(4) 0.0886(17) Uani 0.5 1 d . U P A 1
C46 C 0.1690(8) 0.2658(12) 0.7136(7) 0.0855(16) Uani 0.5 1 d D U P A 1
F1' F 0.2022(5) 0.1612(5) 0.6547(3) 0.0872(16) Uani 0.5 1 d . U P A 2
F2' F 0.1170(4) 0.2139(6) 0.7265(5) 0.0885(16) Uani 0.5 1 d . U P A 2
F3' F 0.1499(5) 0.3126(6) 0.6520(4) 0.0915(17) Uani 0.5 1 d . U P A 2
C46' C 0.1874(8) 0.2426(12) 0.6896(7) 0.0856(16) Uani 0.5 1 d D U P A 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
Au1 C1 2.043(3) . ?
Au1 P1 2.2754(8) . ?
P1 C28 1.808(4) . ?
P1 C40 1.817(4) . ?
P1 C34 1.822(3) . ?
N1 C9 1.335(4) . ?
N1 C1 1.389(4) . ?
N1 C10 1.467(4) . ?
C1 C2 1.385(4) . ?
C2 C3 1.428(4) . ?
C2 C22 1.494(4) . ?
C3 C8 1.412(5) . ?
C3 C4 1.416(5) . ?
C4 C5 1.364(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.400(6) . ?
C5 H5 0.9500 . ?
C6 C7 1.358(5) . ?
C6 H6 0.9500 . ?
C7 C8 1.421(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.398(5) . ?
C9 H9 0.9500 . ?
C10 C15 1.384(5) . ?
C10 C11 1.403(4) . ?
C11 C12 1.387(5) . ?
C11 C19 1.520(5) . ?
C12 C13 1.381(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.373(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.407(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.525(5) . ?
C16 C18 1.524(6) . ?
C16 C17 1.531(5) . ?
C16 H16 1.0000 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.532(5) . ?
C19 C21 1.531(5) . ?
C19 H19 1.0000 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C27 1.389(5) . ?
C22 C23 1.392(4) . ?
C23 C24 1.383(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.367(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.381(5) . ?
C25 H25 0.9500 . ?
C26 C27 1.382(5) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 C29 1.369(6) . ?
C28 C33 1.391(5) . ?
C29 C30 1.393(6) . ?
C29 H29 0.9500 . ?
C30 C31 1.358(7) . ?
C30 H30 0.9500 . ?
C31 C32 1.362(7) . ?
C31 H31 0.9500 . ?
C32 C33 1.385(6) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C34 C35 1.369(5) . ?
C34 C39 1.384(5) . ?
C35 C36 1.393(5) . ?
C35 H35 0.9500 . ?
C36 C37 1.357(6) . ?
C36 H36 0.9500 . ?
C37 C38 1.380(6) . ?
C37 H37 0.9500 . ?
C38 C39 1.378(6) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C40 C45 1.385(5) . ?
C40 C41 1.386(5) . ?
C41 C42 1.389(6) . ?
C41 H41 0.9500 . ?
C42 C43 1.371(7) . ?
C42 H42 0.9500 . ?
C43 C44 1.370(7) . ?
C43 H43 0.9500 . ?
C44 C45 1.371(6) . ?
C44 H44 0.9500 . ?
C45 H45 0.9500 . ?
S1 O1 1.420(3) . ?
S1 O2 1.421(3) . ?
S1 O3 1.431(4) . ?
S1 C46' 1.739(12) . ?
S1 C46 1.769(11) . ?
F1 C46 1.344(15) . ?
F2 C46 1.355(17) . ?
F3 C46 1.336(15) . ?
F1' C46' 1.354(15) . ?
F2' C46' 1.390(16) . ?
F3' C46' 1.332(15) . ?

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 Au1 P1 174.75(9) . . ?
C28 P1 C40 105.75(17) . . ?
C28 P1 C34 106.59(16) . . ?
C40 P1 C34 104.72(17) . . ?
C28 P1 Au1 113.37(12) . . ?
C40 P1 Au1 111.77(12) . . ?
C34 P1 Au1 113.93(11) . . ?
C9 N1 C1 124.0(3) . . ?
C9 N1 C10 118.2(3) . . ?
C1 N1 C10 117.8(2) . . ?
C2 C1 N1 116.9(3) . . ?
C2 C1 Au1 122.1(2) . . ?
N1 C1 Au1 120.8(2) . . ?
C1 C2 C3 121.5(3) . . ?
C1 C2 C22 117.4(3) . . ?
C3 C2 C22 121.2(3) . . ?
C8 C3 C4 118.2(3) . . ?
C8 C3 C2 118.2(3) . . ?
C4 C3 C2 123.6(3) . . ?
C5 C4 C3 119.8(4) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
C4 C5 C6 121.8(4) . . ?
C4 C5 H5 119.1 . . ?
C6 C5 H5 119.1 . . ?
C7 C6 C5 120.3(3) . . ?
C7 C6 H6 119.8 . . ?
C5 C6 H6 119.8 . . ?
C6 C7 C8 119.3(4) . . ?
C6 C7 H7 120.3 . . ?
C8 C7 H7 120.3 . . ?
C9 C8 C3 118.9(3) . . ?
C9 C8 C7 120.5(3) . . ?
C3 C8 C7 120.6(3) . . ?
N1 C9 C8 120.5(3) . . ?
N1 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C15 C10 C11 123.8(3) . . ?
C15 C10 N1 118.3(3) . . ?
C11 C10 N1 117.9(3) . . ?
C12 C11 C10 116.9(3) . . ?
C12 C11 C19 120.8(3) . . ?
C10 C11 C19 122.2(3) . . ?
C13 C12 C11 120.9(3) . . ?
C13 C12 H12 119.6 . . ?
C11 C12 H12 119.6 . . ?
C14 C13 C12 120.8(3) . . ?
C14 C13 H13 119.6 . . ?
C12 C13 H13 119.6 . . ?
C13 C14 C15 120.9(4) . . ?
C13 C14 H14 119.5 . . ?
C15 C14 H14 119.5 . . ?
C10 C15 C14 116.6(3) . . ?
C10 C15 C16 124.1(3) . . ?
C14 C15 C16 119.4(3) . . ?
C18 C16 C15 110.7(3) . . ?
C18 C16 C17 112.1(3) . . ?
C15 C16 C17 110.9(3) . . ?
C18 C16 H16 107.7 . . ?
C15 C16 H16 107.7 . . ?
C17 C16 H16 107.7 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C11 C19 C20 110.6(3) . . ?
C11 C19 C21 112.1(3) . . ?
C20 C19 C21 110.8(3) . . ?
C11 C19 H19 107.7 . . ?
C20 C19 H19 107.7 . . ?
C21 C19 H19 107.7 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C27 C22 C23 118.8(3) . . ?
C27 C22 C2 121.8(3) . . ?
C23 C22 C2 119.4(3) . . ?
C24 C23 C22 120.0(3) . . ?
C24 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
C25 C24 C23 120.8(3) . . ?
C25 C24 H24 119.6 . . ?
C23 C24 H24 119.6 . . ?
C24 C25 C26 119.7(4) . . ?
C24 C25 H25 120.2 . . ?
C26 C25 H25 120.2 . . ?
C25 C26 C27 120.2(4) . . ?
C25 C26 H26 119.9 . . ?
C27 C26 H26 119.9 . . ?
C26 C27 C22 120.4(3) . . ?
C26 C27 H27 119.8 . . ?
C22 C27 H27 119.8 . . ?
C29 C28 C33 118.6(4) . . ?
C29 C28 P1 118.9(3) . . ?
C33 C28 P1 122.5(3) . . ?
C28 C29 C30 120.2(4) . . ?
C28 C29 H29 119.9 . . ?
C30 C29 H29 119.9 . . ?
C31 C30 C29 120.3(5) . . ?
C31 C30 H30 119.8 . . ?
C29 C30 H30 119.8 . . ?
C30 C31 C32 120.6(5) . . ?
C30 C31 H31 119.7 . . ?
C32 C31 H31 119.7 . . ?
C31 C32 C33 119.4(4) . . ?
C31 C32 H32 120.3 . . ?
C33 C32 H32 120.3 . . ?
C32 C33 C28 120.9(5) . . ?
C32 C33 H33 119.6 . . ?
C28 C33 H33 119.6 . . ?
C35 C34 C39 118.9(3) . . ?
C35 C34 P1 123.5(3) . . ?
C39 C34 P1 117.6(3) . . ?
C34 C35 C36 120.2(4) . . ?
C34 C35 H35 119.9 . . ?
C36 C35 H35 119.9 . . ?
C37 C36 C35 120.4(4) . . ?
C37 C36 H36 119.8 . . ?
C35 C36 H36 119.8 . . ?
C36 C37 C38 120.2(4) . . ?
C36 C37 H37 119.9 . . ?
C38 C37 H37 119.9 . . ?
C39 C38 C37 119.3(4) . . ?
C39 C38 H38 120.3 . . ?
C37 C38 H38 120.3 . . ?
C38 C39 C34 121.0(4) . . ?
C38 C39 H39 119.5 . . ?
C34 C39 H39 119.5 . . ?
C45 C40 C41 118.9(4) . . ?
C45 C40 P1 120.0(3) . . ?
C41 C40 P1 121.1(3) . . ?
C40 C41 C42 119.8(4) . . ?
C40 C41 H41 120.1 . . ?
C42 C41 H41 120.1 . . ?
C43 C42 C41 120.3(5) . . ?
C43 C42 H42 119.8 . . ?
C41 C42 H42 119.8 . . ?
C44 C43 C42 119.8(4) . . ?
C44 C43 H43 120.1 . . ?
C42 C43 H43 120.1 . . ?
C43 C44 C45 120.4(4) . . ?
C43 C44 H44 119.8 . . ?
C45 C44 H44 119.8 . . ?
C44 C45 C40 120.8(4) . . ?
C44 C45 H45 119.6 . . ?
C40 C45 H45 119.6 . . ?
O1 S1 O2 117.1(2) . . ?
O1 S1 O3 114.0(2) . . ?
O2 S1 O3 116.0(2) . . ?
O1 S1 C46' 93.4(5) . . ?
O2 S1 C46' 102.4(5) . . ?
O3 S1 C46' 110.4(5) . . ?
O1 S1 C46 110.0(6) . . ?
O2 S1 C46 105.9(6) . . ?
O3 S1 C46 89.7(5) . . ?
F3 C46 F1 108.7(10) . . ?
F3 C46 F2 106.4(11) . . ?
F1 C46 F2 106.0(12) . . ?
F3 C46 S1 110.5(10) . . ?
F1 C46 S1 115.2(10) . . ?
F2 C46 S1 109.6(9) . . ?
F3' C46' F1' 108.0(11) . . ?
F3' C46' F2' 105.2(9) . . ?
F1' C46' F2' 104.1(11) . . ?
F3' C46' S1 115.7(10) . . ?
F1' C46' S1 109.4(9) . . ?
F2' C46' S1 113.8(10) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C9 N1 C1 C2 -2.3(4) . . . . ?
C10 N1 C1 C2 178.1(3) . . . . ?
C9 N1 C1 Au1 171.9(2) . . . . ?
C10 N1 C1 Au1 -7.7(4) . . . . ?
N1 C1 C2 C3 3.3(4) . . . . ?
Au1 C1 C2 C3 -170.8(2) . . . . ?
N1 C1 C2 C22 -175.7(3) . . . . ?
Au1 C1 C2 C22 10.2(4) . . . . ?
C1 C2 C3 C8 -1.3(4) . . . . ?
C22 C2 C3 C8 177.6(3) . . . . ?
C1 C2 C3 C4 179.2(3) . . . . ?
C22 C2 C3 C4 -1.9(5) . . . . ?
C8 C3 C4 C5 -0.1(5) . . . . ?
C2 C3 C4 C5 179.4(3) . . . . ?
C3 C4 C5 C6 0.8(6) . . . . ?
C4 C5 C6 C7 -0.8(6) . . . . ?
C5 C6 C7 C8 0.0(5) . . . . ?
C4 C3 C8 C9 177.7(3) . . . . ?
C2 C3 C8 C9 -1.8(4) . . . . ?
C4 C3 C8 C7 -0.7(5) . . . . ?
C2 C3 C8 C7 179.8(3) . . . . ?
C6 C7 C8 C9 -177.6(3) . . . . ?
C6 C7 C8 C3 0.7(5) . . . . ?
C1 N1 C9 C8 -0.8(4) . . . . ?
C10 N1 C9 C8 178.8(3) . . . . ?
C3 C8 C9 N1 2.9(4) . . . . ?
C7 C8 C9 N1 -178.7(3) . . . . ?
C9 N1 C10 C15 92.9(3) . . . . ?
C1 N1 C10 C15 -87.5(4) . . . . ?
C9 N1 C10 C11 -87.6(4) . . . . ?
C1 N1 C10 C11 92.0(3) . . . . ?
C15 C10 C11 C12 -0.7(5) . . . . ?
N1 C10 C11 C12 179.8(3) . . . . ?
C15 C10 C11 C19 178.9(3) . . . . ?
N1 C10 C11 C19 -0.6(5) . . . . ?
C10 C11 C12 C13 0.5(5) . . . . ?
C19 C11 C12 C13 -179.2(3) . . . . ?
C11 C12 C13 C14 0.3(6) . . . . ?
C12 C13 C14 C15 -0.8(6) . . . . ?
C11 C10 C15 C14 0.3(5) . . . . ?
N1 C10 C15 C14 179.7(3) . . . . ?
C11 C10 C15 C16 -179.7(3) . . . . ?
N1 C10 C15 C16 -0.3(5) . . . . ?
C13 C14 C15 C10 0.5(5) . . . . ?
C13 C14 C15 C16 -179.5(4) . . . . ?
C10 C15 C16 C18 112.8(4) . . . . ?
C14 C15 C16 C18 -67.2(5) . . . . ?
C10 C15 C16 C17 -122.2(4) . . . . ?
C14 C15 C16 C17 57.8(5) . . . . ?
C12 C11 C19 C20 -79.2(4) . . . . ?
C10 C11 C19 C20 101.2(4) . . . . ?
C12 C11 C19 C21 45.0(5) . . . . ?
C10 C11 C19 C21 -134.6(3) . . . . ?
C1 C2 C22 C27 -118.8(3) . . . . ?
C3 C2 C22 C27 62.1(4) . . . . ?
C1 C2 C22 C23 60.4(4) . . . . ?
C3 C2 C22 C23 -118.7(3) . . . . ?
C27 C22 C23 C24 -0.3(5) . . . . ?
C2 C22 C23 C24 -179.5(3) . . . . ?
C22 C23 C24 C25 0.8(5) . . . . ?
C23 C24 C25 C26 -0.8(5) . . . . ?
C24 C25 C26 C27 0.3(6) . . . . ?
C25 C26 C27 C22 0.1(5) . . . . ?
C23 C22 C27 C26 -0.1(5) . . . . ?
C2 C22 C27 C26 179.0(3) . . . . ?
C40 P1 C28 C29 138.3(3) . . . . ?
C34 P1 C28 C29 -110.6(3) . . . . ?
Au1 P1 C28 C29 15.5(4) . . . . ?
C40 P1 C28 C33 -41.0(3) . . . . ?
C34 P1 C28 C33 70.1(3) . . . . ?
Au1 P1 C28 C33 -163.8(3) . . . . ?
C33 C28 C29 C30 0.0(7) . . . . ?
P1 C28 C29 C30 -179.3(4) . . . . ?
C28 C29 C30 C31 -0.2(8) . . . . ?
C29 C30 C31 C32 0.2(8) . . . . ?
C30 C31 C32 C33 -0.1(7) . . . . ?
C31 C32 C33 C28 -0.1(6) . . . . ?
C29 C28 C33 C32 0.1(6) . . . . ?
P1 C28 C33 C32 179.5(3) . . . . ?
C28 P1 C34 C35 2.4(4) . . . . ?
C40 P1 C34 C35 114.2(3) . . . . ?
Au1 P1 C34 C35 -123.4(3) . . . . ?
C28 P1 C34 C39 -179.9(3) . . . . ?
C40 P1 C34 C39 -68.1(3) . . . . ?
Au1 P1 C34 C39 54.3(3) . . . . ?
C39 C34 C35 C36 1.2(6) . . . . ?
P1 C34 C35 C36 178.8(3) . . . . ?
C34 C35 C36 C37 -0.2(7) . . . . ?
C35 C36 C37 C38 -1.1(7) . . . . ?
C36 C37 C38 C39 1.3(7) . . . . ?
C37 C38 C39 C34 -0.2(7) . . . . ?
C35 C34 C39 C38 -1.0(6) . . . . ?
P1 C34 C39 C38 -178.8(4) . . . . ?
C28 P1 C40 C45 -96.2(3) . . . . ?
C34 P1 C40 C45 151.4(3) . . . . ?
Au1 P1 C40 C45 27.6(3) . . . . ?
C28 P1 C40 C41 81.2(4) . . . . ?
C34 P1 C40 C41 -31.2(4) . . . . ?
Au1 P1 C40 C41 -155.0(3) . . . . ?
C45 C40 C41 C42 1.0(7) . . . . ?
P1 C40 C41 C42 -176.4(4) . . . . ?
C40 C41 C42 C43 -0.2(8) . . . . ?
C41 C42 C43 C44 -0.8(8) . . . . ?
C42 C43 C44 C45 0.9(7) . . . . ?
C43 C44 C45 C40 -0.1(6) . . . . ?
C41 C40 C45 C44 -0.9(6) . . . . ?
P1 C40 C45 C44 176.6(3) . . . . ?
O1 S1 C46 F3 -57.1(11) . . . . ?
O2 S1 C46 F3 175.5(8) . . . . ?
O3 S1 C46 F3 58.4(10) . . . . ?
C46' S1 C46 F3 -101(3) . . . . ?
O1 S1 C46 F1 66.5(13) . . . . ?
O2 S1 C46 F1 -60.9(13) . . . . ?
O3 S1 C46 F1 -177.9(12) . . . . ?
C46' S1 C46 F1 23.1(17) . . . . ?
O1 S1 C46 F2 -174.0(8) . . . . ?
O2 S1 C46 F2 58.6(10) . . . . ?
O3 S1 C46 F2 -58.5(9) . . . . ?
C46' S1 C46 F2 143(3) . . . . ?
O1 S1 C46' F3' -55.5(11) . . . . ?
O2 S1 C46' F3' -174.2(9) . . . . ?
O3 S1 C46' F3' 61.7(12) . . . . ?
C46 S1 C46' F3' 84(3) . . . . ?
O1 S1 C46' F1' 66.7(10) . . . . ?
O2 S1 C46' F1' -52.0(10) . . . . ?
O3 S1 C46' F1' -176.1(8) . . . . ?
C46 S1 C46' F1' -154(3) . . . . ?
O1 S1 C46' F2' -177.4(10) . . . . ?
O2 S1 C46' F2' 63.9(11) . . . . ?
O3 S1 C46' F2' -60.3(11) . . . . ?
C46 S1 C46' F2' -37.8(19) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C33 H33 F3' 0.95 2.59 3.431(8) 148.3 3_566
C9 H9 O2 0.95 2.49 3.345(5) 150.0 2_656
C33 H33 F3' 0.95 2.59 3.431(8) 148.3 3_566
C9 H9 O2 0.95 2.49 3.345(5) 150.0 2_656
C33 H33 F3' 0.95 2.59 3.431(8) 148.3 3_566
C9 H9 O2 0.95 2.49 3.345(5) 150.0 2_656
C9 H9 O2 0.95 2.49 3.345(5) 150.0 2_656
C9 H9 O2 0.95 2.49 3.345(5) 150.0 2_656
C33 H33 F3' 0.95 2.59 3.431(8) 148.3 3_566

_refine_diff_density_max         1.063
_refine_diff_density_min         -0.664
_refine_diff_density_rms         0.079

_shelxl_version_number           2013-4

