# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_new
_database_code_depnum_ccdc_archive 'CCDC 1860859'
_audit_update_record             
;
2018-08-08 deposited with the CCDC.
2018-10-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H19 Au Cl2 N4'
_chemical_formula_weight         583.26

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'
Cl Cl 0.1484 0.1585 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   29.8651(5)
_cell_length_b                   9.3064(2)
_cell_length_c                   16.4107(3)
_cell_angle_alpha                90
_cell_angle_beta                 120.9910(10)
_cell_angle_gamma                90
_cell_volume                     3910.02(13)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9966
_cell_measurement_theta_min      3.004
_cell_measurement_theta_max      31.9755

_exptl_crystal_description       cube
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.982
_exptl_crystal_F_000             2240
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.439
_exptl_crystal_size_mid          0.407
_exptl_crystal_size_min          0.026
_exptl_absorpt_coefficient_mu    7.811
_shelx_estimated_absorpt_T_min   0.131
_shelx_estimated_absorpt_T_max   0.824
_exptl_absorpt_correction_type   multi-Scan
_exptl_absorpt_correction_T_min  0.2261
_exptl_absorpt_correction_T_max  0.7464
_exptl_absorpt_process_details   
; 
 Multi-scan correction included in APEX2 package (Bruker AXS, 2012)
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         microsource
_diffrn_radiation_monochromator  'Goebel mirror'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'Omega and Phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            35917
_diffrn_reflns_av_unetI/netI     0.0380
_diffrn_reflns_av_R_equivalents  0.0534
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.382
_diffrn_reflns_theta_max         32.281
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.932
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.932
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.932
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             6480
_reflns_number_gt                5974
_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    'SHELXL-2013 (Sheldrick, 2013)'
_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)+(0.0374P)²+8.9411P] 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-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.00059(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         6480
_refine_ls_number_parameters     248
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0323
_refine_ls_R_factor_gt           0.0292
_refine_ls_wR_factor_ref         0.0742
_refine_ls_wR_factor_gt          0.0728
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_restrained_S_all      1.090
_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 0.02525(2) 0.56342(2) 0.37191(2) 0.01094(5) Uani 1 1 d . . . . .
Cl1 Cl -0.06066(3) 0.51287(9) 0.31730(5) 0.01830(14) Uani 1 1 d . . . . .
Cl2 Cl 0.19411(3) 0.13194(8) 0.36986(5) 0.01884(14) Uani 1 1 d . . . . .
N3 N 0.13694(9) 0.5137(3) 0.42626(17) 0.0110(4) Uani 1 1 d . . . . .
N1 N 0.12414(9) 0.7331(3) 0.44762(18) 0.0116(4) Uani 1 1 d . . . . .
N4 N 0.16473(9) 0.2721(3) 0.47791(18) 0.0115(4) Uani 1 1 d . . . . .
N5 N 0.21944(11) 0.0842(3) 0.5475(2) 0.0147(5) Uani 1 1 d . . . . .
C2 C 0.09951(11) 0.6053(3) 0.4195(2) 0.0109(5) Uani 1 1 d . . . . .
C4 C 0.18365(12) 0.5848(3) 0.4560(2) 0.0142(5) Uani 1 1 d . . . . .
H4 H 0.2150 0.5445 0.4646 0.017 Uiso 1 1 calc R U . . .
C5 C 0.17555(11) 0.7235(3) 0.4703(2) 0.0153(5) Uani 1 1 d . . . . .
H5 H 0.2004 0.7994 0.4918 0.018 Uiso 1 1 calc R U . . .
C6 C 0.09992(10) 0.8609(3) 0.4571(2) 0.0112(5) Uani 1 1 d . . . . .
C7 C 0.07431(12) 0.9535(3) 0.3796(2) 0.0125(5) Uani 1 1 d . . . . .
C12 C 0.07192(14) 0.9222(4) 0.2877(2) 0.0195(6) Uani 1 1 d . . . . .
H12A H 0.1066 0.8935 0.3008 0.029 Uiso 1 1 calc R U . . .
H12B H 0.0606 1.0086 0.2478 0.029 Uiso 1 1 calc R U . . .
H12C H 0.0470 0.8442 0.2544 0.029 Uiso 1 1 calc R U . . .
C8 C 0.04961(13) 1.0733(3) 0.3905(2) 0.0153(6) Uani 1 1 d . . . . .
H8 H 0.0320 1.1387 0.3391 0.018 Uiso 1 1 calc R U . . .
C9 C 0.05015(12) 1.0996(3) 0.4746(2) 0.0158(6) Uani 1 1 d . . . . .
C10 C 0.07760(12) 1.0054(3) 0.5506(2) 0.0172(6) Uani 1 1 d . . . . .
H10 H 0.0794 1.0244 0.6091 0.021 Uiso 1 1 calc R U . . .
C11 C 0.10243(12) 0.8844(3) 0.5430(2) 0.0144(5) Uani 1 1 d . . . . .
C14 C 0.12972(15) 0.7806(4) 0.6241(2) 0.0243(7) Uani 1 1 d . . . . .
H14A H 0.1265 0.8138 0.6776 0.036 Uiso 1 1 calc R U . . .
H14B H 0.1667 0.7749 0.6439 0.036 Uiso 1 1 calc R U . . .
H14C H 0.1137 0.6855 0.6039 0.036 Uiso 1 1 calc R U . . .
C13 C 0.02170(13) 1.2265(3) 0.4836(3) 0.0236(7) Uani 1 1 d . . . . .
H13A H 0.0439 1.3120 0.5008 0.035 Uiso 1 1 calc R U . . .
H13B H 0.0133 1.2071 0.5330 0.035 Uiso 1 1 calc R U . . .
H13C H -0.0107 1.2429 0.4228 0.035 Uiso 1 1 calc R U . . .
C15 C 0.12736(11) 0.3627(3) 0.4013(2) 0.0141(5) Uani 1 1 d . . . . .
H15A H 0.0917 0.3376 0.3861 0.017 Uiso 1 1 calc R U . . .
H15B H 0.1295 0.3449 0.3439 0.017 Uiso 1 1 calc R U . . .
C22 C 0.17319(11) 0.2624(3) 0.5699(2) 0.0111(5) Uani 1 1 d . . . . .
C17 C 0.20781(11) 0.1458(3) 0.6121(2) 0.0136(5) Uani 1 1 d . . . . .
C16 C 0.19335(11) 0.1615(3) 0.4716(2) 0.0131(5) Uani 1 1 d . . . . .
C18 C 0.22511(12) 0.1073(3) 0.7058(2) 0.0183(6) Uani 1 1 d . . . . .
H18 H 0.2485 0.0291 0.7353 0.022 Uiso 1 1 calc R U . . .
C19 C 0.20713(13) 0.1865(4) 0.7543(2) 0.0197(6) Uani 1 1 d . . . . .
H19 H 0.2188 0.1632 0.8186 0.024 Uiso 1 1 calc R U . . .
C20 C 0.17194(12) 0.3010(4) 0.7107(2) 0.0188(6) Uani 1 1 d . . . . .
H20 H 0.1597 0.3516 0.7458 0.023 Uiso 1 1 calc R U . . .
C21 C 0.15449(11) 0.3421(3) 0.6175(2) 0.0145(5) Uani 1 1 d . . . . .
H21 H 0.1311 0.4202 0.5882 0.017 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
Au1 C2 1.974(3) . ?
Au1 Cl1 2.2889(7) . ?
Cl2 C16 1.704(3) . ?
N3 C2 1.364(4) . ?
N3 C4 1.386(4) . ?
N3 C15 1.451(4) . ?
N1 C2 1.349(4) . ?
N1 C5 1.384(4) . ?
N1 C6 1.441(3) . ?
N4 C16 1.375(3) . ?
N4 C22 1.399(4) . ?
N4 C15 1.447(4) . ?
N5 C16 1.294(4) . ?
N5 C17 1.397(4) . ?
C4 C5 1.356(4) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C11 1.389(4) . ?
C6 C7 1.394(4) . ?
C7 C8 1.399(4) . ?
C7 C12 1.501(5) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C8 C9 1.393(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.394(5) . ?
C9 C13 1.505(4) . ?
C10 C11 1.389(4) . ?
C10 H10 0.9500 . ?
C11 C14 1.501(4) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C22 C21 1.387(4) . ?
C22 C17 1.411(4) . ?
C17 C18 1.393(4) . ?
C18 C19 1.380(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.406(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.391(4) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 Au1 Cl1 179.50(9) . . ?
C2 N3 C4 111.4(2) . . ?
C2 N3 C15 123.2(2) . . ?
C4 N3 C15 125.3(2) . . ?
C2 N1 C5 111.7(2) . . ?
C2 N1 C6 123.3(2) . . ?
C5 N1 C6 125.0(2) . . ?
C16 N4 C22 105.0(2) . . ?
C16 N4 C15 127.1(3) . . ?
C22 N4 C15 127.2(2) . . ?
C16 N5 C17 103.9(2) . . ?
N1 C2 N3 104.1(2) . . ?
N1 C2 Au1 127.8(2) . . ?
N3 C2 Au1 128.0(2) . . ?
C5 C4 N3 106.2(3) . . ?
C5 C4 H4 126.9 . . ?
N3 C4 H4 126.9 . . ?
C4 C5 N1 106.7(3) . . ?
C4 C5 H5 126.7 . . ?
N1 C5 H5 126.7 . . ?
C11 C6 C7 123.1(3) . . ?
C11 C6 N1 118.2(3) . . ?
C7 C6 N1 118.7(3) . . ?
C6 C7 C8 117.0(3) . . ?
C6 C7 C12 121.1(3) . . ?
C8 C7 C12 121.9(3) . . ?
C7 C12 H12A 109.5 . . ?
C7 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C7 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C9 C8 C7 121.9(3) . . ?
C9 C8 H8 119.0 . . ?
C7 C8 H8 119.0 . . ?
C8 C9 C10 118.5(3) . . ?
C8 C9 C13 121.0(3) . . ?
C10 C9 C13 120.5(3) . . ?
C11 C10 C9 121.6(3) . . ?
C11 C10 H10 119.2 . . ?
C9 C10 H10 119.2 . . ?
C10 C11 C6 117.8(3) . . ?
C10 C11 C14 120.8(3) . . ?
C6 C11 C14 121.3(3) . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C9 C13 H13A 109.5 . . ?
C9 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C9 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N4 C15 N3 111.6(2) . . ?
N4 C15 H15A 109.3 . . ?
N3 C15 H15A 109.3 . . ?
N4 C15 H15B 109.3 . . ?
N3 C15 H15B 109.3 . . ?
H15A C15 H15B 108.0 . . ?
C21 C22 N4 132.3(3) . . ?
C21 C22 C17 122.7(3) . . ?
N4 C22 C17 105.0(2) . . ?
C18 C17 N5 129.5(3) . . ?
C18 C17 C22 120.1(3) . . ?
N5 C17 C22 110.4(3) . . ?
N5 C16 N4 115.7(3) . . ?
N5 C16 Cl2 123.2(2) . . ?
N4 C16 Cl2 121.1(2) . . ?
C19 C18 C17 117.7(3) . . ?
C19 C18 H18 121.1 . . ?
C17 C18 H18 121.1 . . ?
C18 C19 C20 121.5(3) . . ?
C18 C19 H19 119.3 . . ?
C20 C19 H19 119.3 . . ?
C21 C20 C19 121.8(3) . . ?
C21 C20 H20 119.1 . . ?
C19 C20 H20 119.1 . . ?
C22 C21 C20 116.2(3) . . ?
C22 C21 H21 121.9 . . ?
C20 C21 H21 121.9 . . ?

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
C5 N1 C2 N3 0.9(3) . . . . ?
C6 N1 C2 N3 -176.1(3) . . . . ?
C5 N1 C2 Au1 -175.8(2) . . . . ?
C6 N1 C2 Au1 7.2(4) . . . . ?
C4 N3 C2 N1 -1.4(3) . . . . ?
C15 N3 C2 N1 -179.1(3) . . . . ?
C4 N3 C2 Au1 175.2(2) . . . . ?
C15 N3 C2 Au1 -2.5(4) . . . . ?
C2 N3 C4 C5 1.5(4) . . . . ?
C15 N3 C4 C5 179.1(3) . . . . ?
N3 C4 C5 N1 -0.9(3) . . . . ?
C2 N1 C5 C4 0.0(4) . . . . ?
C6 N1 C5 C4 176.9(3) . . . . ?
C2 N1 C6 C11 87.1(4) . . . . ?
C5 N1 C6 C11 -89.5(4) . . . . ?
C2 N1 C6 C7 -91.7(3) . . . . ?
C5 N1 C6 C7 91.7(4) . . . . ?
C11 C6 C7 C8 -1.1(4) . . . . ?
N1 C6 C7 C8 177.6(3) . . . . ?
C11 C6 C7 C12 -179.0(3) . . . . ?
N1 C6 C7 C12 -0.3(4) . . . . ?
C6 C7 C8 C9 -0.3(4) . . . . ?
C12 C7 C8 C9 177.6(3) . . . . ?
C7 C8 C9 C10 2.0(5) . . . . ?
C7 C8 C9 C13 -177.8(3) . . . . ?
C8 C9 C10 C11 -2.4(5) . . . . ?
C13 C9 C10 C11 177.4(3) . . . . ?
C9 C10 C11 C6 1.1(5) . . . . ?
C9 C10 C11 C14 -177.2(3) . . . . ?
C7 C6 C11 C10 0.7(4) . . . . ?
N1 C6 C11 C10 -178.0(3) . . . . ?
C7 C6 C11 C14 179.0(3) . . . . ?
N1 C6 C11 C14 0.3(4) . . . . ?
C16 N4 C15 N3 -130.8(3) . . . . ?
C22 N4 C15 N3 60.5(4) . . . . ?
C2 N3 C15 N4 -126.9(3) . . . . ?
C4 N3 C15 N4 55.8(4) . . . . ?
C16 N4 C22 C21 -179.0(3) . . . . ?
C15 N4 C22 C21 -8.2(5) . . . . ?
C16 N4 C22 C17 1.2(3) . . . . ?
C15 N4 C22 C17 171.9(3) . . . . ?
C16 N5 C17 C18 -179.8(3) . . . . ?
C16 N5 C17 C22 0.5(3) . . . . ?
C21 C22 C17 C18 -0.7(4) . . . . ?
N4 C22 C17 C18 179.2(3) . . . . ?
C21 C22 C17 N5 179.0(3) . . . . ?
N4 C22 C17 N5 -1.0(3) . . . . ?
C17 N5 C16 N4 0.3(3) . . . . ?
C17 N5 C16 Cl2 179.7(2) . . . . ?
C22 N4 C16 N5 -1.0(3) . . . . ?
C15 N4 C16 N5 -171.7(3) . . . . ?
C22 N4 C16 Cl2 179.6(2) . . . . ?
C15 N4 C16 Cl2 8.9(4) . . . . ?
N5 C17 C18 C19 -179.6(3) . . . . ?
C22 C17 C18 C19 0.1(4) . . . . ?
C17 C18 C19 C20 0.9(5) . . . . ?
C18 C19 C20 C21 -1.5(5) . . . . ?
N4 C22 C21 C20 -179.7(3) . . . . ?
C17 C22 C21 C20 0.2(4) . . . . ?
C19 C20 C21 C22 0.9(5) . . . . ?

_refine_diff_density_max         4.650
_refine_diff_density_min         -2.965
_refine_diff_density_rms         0.193


_exptl_crystal_recrystallization_method 'Vapour deposition'
####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1860861'
_audit_update_record             
;
2018-08-08 deposited with the CCDC.
2018-10-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C27 H25 Au Cl2 N4'
_chemical_formula_sum            'C27 H25 Au Cl2 N4'
_chemical_formula_weight         673.38

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'
Cl Cl 0.1484 0.1585 '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'

_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                   10.70450(10)
_cell_length_b                   14.7865(2)
_cell_length_c                   15.7768(2)
_cell_angle_alpha                90
_cell_angle_beta                 90.9040(10)
_cell_angle_gamma                90
_cell_volume                     2496.87(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9835
_cell_measurement_theta_min      3.349
_cell_measurement_theta_max      31.7385

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.791
_exptl_crystal_F_000             1312
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.253
_exptl_crystal_size_mid          0.214
_exptl_crystal_size_min          0.187
_exptl_absorpt_coefficient_mu    6.129
_shelx_estimated_absorpt_T_min   0.306
_shelx_estimated_absorpt_T_max   0.394
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4904
_exptl_absorpt_correction_T_max  0.6151
_exptl_absorpt_process_details   
;
 46121 Corrected reflections used
 Estimated minimum and maximum transmission:  0.4904  0.6151
 The ratio of these values is more reliable than their absolute values!
 Additional spherical absorption correction applied with mu*r =  0.3380
 Lambda/2 correction factor = 0.0000
;
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         microsource
_diffrn_radiation_monochromator  'Goebel mirror'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'Phi and Omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            45118
_diffrn_reflns_av_unetI/netI     0.0205
_diffrn_reflns_av_R_equivalents  0.0283
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.043
_diffrn_reflns_theta_max         32.049
_diffrn_reflns_theta_full        27.500
_diffrn_measured_fraction_theta_max 0.927
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.927
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.927
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             8065
_reflns_number_gt                6882
_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 APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0176P)²+2.1036P] 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     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8065
_refine_ls_number_parameters     310
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0254
_refine_ls_R_factor_gt           0.0188
_refine_ls_wR_factor_ref         0.0442
_refine_ls_wR_factor_gt          0.0419
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.007
_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 0.74710(2) 0.49684(2) 0.70609(2) 0.01280(2) Uani 1 1 d . . . . .
Cl2 Cl 0.83921(5) 0.58119(3) 0.60383(3) 0.01988(9) Uani 1 1 d . . . . .
Cl3 Cl 0.70983(6) 0.46214(4) 0.44188(4) 0.03075(12) Uani 1 1 d . . . . .
N1 N 0.62046(15) 0.45800(10) 0.86876(10) 0.0129(3) Uani 1 1 d . . . . .
N3 N 0.65320(15) 0.33425(10) 0.80161(10) 0.0143(3) Uani 1 1 d . . . . .
N4 N 0.57145(17) 0.31670(12) 0.40388(11) 0.0214(4) Uani 1 1 d . . . . .
N5 N 0.76393(18) 0.31926(12) 0.34690(11) 0.0233(4) Uani 1 1 d . . . . .
C2 C 0.66986(17) 0.42480(12) 0.79671(12) 0.0137(3) Uani 1 1 d . . . . .
C4 C 0.5922(2) 0.31137(13) 0.87532(12) 0.0181(4) Uani 1 1 d . . . . .
H4 H 0.5691 0.2522 0.8927 0.022 Uiso 1 1 calc R U . . .
C5 C 0.57175(19) 0.38900(13) 0.91771(12) 0.0173(4) Uani 1 1 d . . . . .
H5 H 0.5318 0.3952 0.9707 0.021 Uiso 1 1 calc R U . . .
C6 C 0.60658(18) 0.55300(12) 0.88722(11) 0.0133(3) Uani 1 1 d . . . . .
C7 C 0.50378(18) 0.59757(12) 0.85064(12) 0.0147(3) Uani 1 1 d . . . . .
C8 C 0.48774(19) 0.68905(13) 0.86970(12) 0.0167(4) Uani 1 1 d . . . . .
H8 H 0.4193 0.7210 0.8451 0.020 Uiso 1 1 calc R U . . .
C9 C 0.56979(19) 0.73425(12) 0.92391(12) 0.0167(4) Uani 1 1 d . . . . .
C10 C 0.67071(19) 0.68716(13) 0.95903(12) 0.0178(4) Uani 1 1 d . . . . .
H10 H 0.7268 0.7179 0.9963 0.021 Uiso 1 1 calc R U . . .
C11 C 0.69194(18) 0.59601(13) 0.94100(12) 0.0152(3) Uani 1 1 d . . . . .
C12 C 0.4131(2) 0.54807(15) 0.79363(14) 0.0235(4) Uani 1 1 d . . . . .
H12A H 0.4566 0.5265 0.7433 0.035 Uiso 1 1 calc R U . . .
H12B H 0.3454 0.5890 0.7763 0.035 Uiso 1 1 calc R U . . .
H12C H 0.3783 0.4964 0.8241 0.035 Uiso 1 1 calc R U . . .
C13 C 0.5492(2) 0.83293(13) 0.94435(14) 0.0251(5) Uani 1 1 d . . . . .
H13A H 0.6037 0.8702 0.9093 0.038 Uiso 1 1 calc R U . . .
H13B H 0.5689 0.8437 1.0044 0.038 Uiso 1 1 calc R U . . .
H13C H 0.4618 0.8488 0.9326 0.038 Uiso 1 1 calc R U . . .
C14 C 0.8025(2) 0.54736(15) 0.97911(15) 0.0257(5) Uani 1 1 d . . . . .
H14A H 0.7751 0.4898 1.0034 0.039 Uiso 1 1 calc R U . . .
H14B H 0.8406 0.5848 1.0238 0.039 Uiso 1 1 calc R U . . .
H14C H 0.8640 0.5357 0.9350 0.039 Uiso 1 1 calc R U . . .
C15 C 0.68884(19) 0.26942(12) 0.73556(12) 0.0161(4) Uani 1 1 d . . . . .
H15A H 0.7153 0.2120 0.7626 0.019 Uiso 1 1 calc R U . . .
H15B H 0.7609 0.2938 0.7043 0.019 Uiso 1 1 calc R U . . .
C16 C 0.58267(19) 0.25072(13) 0.67380(12) 0.0172(4) Uani 1 1 d . . . . .
C17 C 0.4972(2) 0.18163(15) 0.68921(14) 0.0255(5) Uani 1 1 d . . . . .
H17 H 0.5052 0.1457 0.7389 0.031 Uiso 1 1 calc R U . . .
C18 C 0.4002(2) 0.16566(18) 0.63136(15) 0.0318(5) Uani 1 1 d . . . . .
H18 H 0.3416 0.1189 0.6419 0.038 Uiso 1 1 calc R U . . .
C19 C 0.3885(2) 0.21755(17) 0.55833(15) 0.0300(5) Uani 1 1 d . . . . .
H19 H 0.3216 0.2063 0.5195 0.036 Uiso 1 1 calc R U . . .
C20 C 0.4739(2) 0.28576(15) 0.54156(13) 0.0213(4) Uani 1 1 d . . . . .
C21 C 0.56949(19) 0.30262(13) 0.60062(13) 0.0181(4) Uani 1 1 d . . . . .
H21 H 0.6267 0.3504 0.5907 0.022 Uiso 1 1 calc R U . . .
C22 C 0.4672(2) 0.33960(16) 0.45997(14) 0.0268(5) Uani 1 1 d . . . . .
H22A H 0.3869 0.3269 0.4303 0.032 Uiso 1 1 calc R U . . .
H22B H 0.4700 0.4050 0.4733 0.032 Uiso 1 1 calc R U . . .
C23 C 0.6825(2) 0.35998(14) 0.39445(13) 0.0225(4) Uani 1 1 d . . . . .
C24 C 0.7015(2) 0.24065(14) 0.32203(13) 0.0209(4) Uani 1 1 d . . . . .
C25 C 0.5818(2) 0.23777(14) 0.35688(13) 0.0209(4) Uani 1 1 d . . . . .
C26 C 0.4983(2) 0.16676(16) 0.34206(14) 0.0262(5) Uani 1 1 d . . . . .
H26 H 0.4177 0.1655 0.3665 0.031 Uiso 1 1 calc R U . . .
C27 C 0.5398(2) 0.09833(16) 0.28977(15) 0.0293(5) Uani 1 1 d . . . . .
H27 H 0.4860 0.0487 0.2778 0.035 Uiso 1 1 calc R U . . .
C28 C 0.6591(2) 0.09997(15) 0.25374(14) 0.0278(5) Uani 1 1 d . . . . .
H28 H 0.6838 0.0517 0.2180 0.033 Uiso 1 1 calc R U . . .
C29 C 0.7410(2) 0.17052(15) 0.26938(14) 0.0243(4) Uani 1 1 d . . . . .
H29 H 0.8217 0.1713 0.2451 0.029 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
Au1 C2 1.9747(18) . ?
Au1 Cl2 2.2761(5) . ?
Cl3 C23 1.709(2) . ?
N1 C2 1.353(2) . ?
N1 C5 1.386(2) . ?
N1 C6 1.443(2) . ?
N3 C2 1.353(2) . ?
N3 C4 1.385(2) . ?
N3 C15 1.471(2) . ?
N4 C23 1.361(3) . ?
N4 C25 1.388(3) . ?
N4 C22 1.475(3) . ?
N5 C23 1.306(3) . ?
N5 C24 1.394(3) . ?
C4 C5 1.348(3) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C11 1.391(3) . ?
C6 C7 1.399(3) . ?
C7 C8 1.397(3) . ?
C7 C12 1.503(3) . ?
C8 C9 1.388(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.393(3) . ?
C9 C13 1.511(3) . ?
C10 C11 1.397(3) . ?
C10 H10 0.9500 . ?
C11 C14 1.503(3) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.511(3) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C21 1.391(3) . ?
C16 C17 1.395(3) . ?
C17 C18 1.392(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.388(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.389(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.396(3) . ?
C20 C22 1.514(3) . ?
C21 H21 0.9500 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C24 C29 1.399(3) . ?
C24 C25 1.403(3) . ?
C25 C26 1.396(3) . ?
C26 C27 1.383(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.406(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.383(3) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 Au1 Cl2 178.71(6) . . ?
C2 N1 C5 110.87(15) . . ?
C2 N1 C6 124.44(15) . . ?
C5 N1 C6 124.28(15) . . ?
C2 N3 C4 110.74(15) . . ?
C2 N3 C15 124.65(16) . . ?
C4 N3 C15 124.54(15) . . ?
C23 N4 C25 105.08(18) . . ?
C23 N4 C22 128.94(19) . . ?
C25 N4 C22 125.52(19) . . ?
C23 N5 C24 102.98(19) . . ?
N3 C2 N1 104.91(15) . . ?
N3 C2 Au1 129.21(14) . . ?
N1 C2 Au1 125.87(13) . . ?
C5 C4 N3 106.91(16) . . ?
C5 C4 H4 126.5 . . ?
N3 C4 H4 126.5 . . ?
C4 C5 N1 106.56(16) . . ?
C4 C5 H5 126.7 . . ?
N1 C5 H5 126.7 . . ?
C11 C6 C7 122.75(17) . . ?
C11 C6 N1 119.97(16) . . ?
C7 C6 N1 117.26(16) . . ?
C8 C7 C6 117.76(17) . . ?
C8 C7 C12 121.34(18) . . ?
C6 C7 C12 120.90(17) . . ?
C9 C8 C7 121.35(18) . . ?
C9 C8 H8 119.3 . . ?
C7 C8 H8 119.3 . . ?
C8 C9 C10 118.93(17) . . ?
C8 C9 C13 120.24(19) . . ?
C10 C9 C13 120.83(19) . . ?
C9 C10 C11 121.94(18) . . ?
C9 C10 H10 119.0 . . ?
C11 C10 H10 119.0 . . ?
C6 C11 C10 117.26(18) . . ?
C6 C11 C14 122.07(17) . . ?
C10 C11 C14 120.67(18) . . ?
C7 C12 H12A 109.5 . . ?
C7 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C7 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C9 C13 H13A 109.5 . . ?
C9 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C9 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N3 C15 C16 112.05(16) . . ?
N3 C15 H15A 109.2 . . ?
C16 C15 H15A 109.2 . . ?
N3 C15 H15B 109.2 . . ?
C16 C15 H15B 109.2 . . ?
H15A C15 H15B 107.9 . . ?
C21 C16 C17 119.36(19) . . ?
C21 C16 C15 119.97(17) . . ?
C17 C16 C15 120.67(18) . . ?
C18 C17 C16 119.6(2) . . ?
C18 C17 H17 120.2 . . ?
C16 C17 H17 120.2 . . ?
C19 C18 C17 120.5(2) . . ?
C19 C18 H18 119.8 . . ?
C17 C18 H18 119.8 . . ?
C18 C19 C20 120.5(2) . . ?
C18 C19 H19 119.7 . . ?
C20 C19 H19 119.7 . . ?
C19 C20 C21 118.7(2) . . ?
C19 C20 C22 121.4(2) . . ?
C21 C20 C22 119.9(2) . . ?
C16 C21 C20 121.27(19) . . ?
C16 C21 H21 119.4 . . ?
C20 C21 H21 119.4 . . ?
N4 C22 C20 111.31(17) . . ?
N4 C22 H22A 109.4 . . ?
C20 C22 H22A 109.4 . . ?
N4 C22 H22B 109.4 . . ?
C20 C22 H22B 109.4 . . ?
H22A C22 H22B 108.0 . . ?
N5 C23 N4 115.99(19) . . ?
N5 C23 Cl3 123.23(18) . . ?
N4 C23 Cl3 120.78(17) . . ?
N5 C24 C29 129.6(2) . . ?
N5 C24 C25 110.61(18) . . ?
C29 C24 C25 119.8(2) . . ?
N4 C25 C26 131.7(2) . . ?
N4 C25 C24 105.34(19) . . ?
C26 C25 C24 122.9(2) . . ?
C27 C26 C25 116.1(2) . . ?
C27 C26 H26 122.0 . . ?
C25 C26 H26 122.0 . . ?
C26 C27 C28 122.1(2) . . ?
C26 C27 H27 119.0 . . ?
C28 C27 H27 119.0 . . ?
C29 C28 C27 121.2(2) . . ?
C29 C28 H28 119.4 . . ?
C27 C28 H28 119.4 . . ?
C28 C29 C24 117.9(2) . . ?
C28 C29 H29 121.0 . . ?
C24 C29 H29 121.0 . . ?

_refine_diff_density_max         1.086
_refine_diff_density_min         -0.796
_refine_diff_density_rms         0.094

####################################################################### 
# 
# 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_shelx_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1860860'
_audit_update_record             
;
2018-10-15 deposited with the CCDC.
2018-10-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27 H26 Cl F6 N4 P'
_chemical_formula_weight         586.94

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'
F F 0.0171 0.0103 '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'
Cl Cl 0.1484 0.1585 '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                   9.95650(10)
_cell_length_b                   10.01450(10)
_cell_length_c                   15.3242(2)
_cell_angle_alpha                106.0630(10)
_cell_angle_beta                 96.9790(10)
_cell_angle_gamma                112.4490(10)
_cell_volume                     1311.90(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    9992
_cell_measurement_theta_min      2.282
_cell_measurement_theta_max      28.278

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.486
_exptl_crystal_F_000             604
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.498
_exptl_crystal_size_mid          0.493
_exptl_crystal_size_min          0.325
_exptl_absorpt_coefficient_mu    0.275
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-Scan
_exptl_absorpt_correction_T_min  0.9206
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   
; 
 Multi-scan correction included in APEX2 package (Bruker AXS, 2012)
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         microsource
_diffrn_radiation_monochromator  'Goebel mirror'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'Omega and Phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20599
_diffrn_reflns_av_unetI/netI     0.0172
_diffrn_reflns_av_R_equivalents  0.0177
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.289
_diffrn_reflns_theta_max         28.297
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             6500
_reflns_number_gt                5919
_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    'SHELXL-2013 (Sheldrick, 2013)'
_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)+(0.0624P)²+0.8824P] 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     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6500
_refine_ls_number_parameters     355
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0497
_refine_ls_R_factor_gt           0.0459
_refine_ls_wR_factor_ref         0.1261
_refine_ls_wR_factor_gt          0.1223
_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
P1 P 0.41732(4) 0.84226(5) 0.63476(3) 0.02840(11) Uani 1 1 d . . . . .
Cl1 Cl 0.63181(5) 0.76422(6) 0.07959(4) 0.04435(13) Uani 1 1 d . . . . .
F5 F 0.42619(15) 0.78827(15) 0.72273(9) 0.0520(3) Uani 1 1 d . . . . .
N5 N 0.31399(14) 0.56625(14) 0.28291(9) 0.0238(2) Uani 1 1 d . . . . .
F3 F 0.24827(14) 0.8126(2) 0.62822(13) 0.0691(4) Uani 1 1 d . . . . .
N1 N 0.93117(15) 0.91019(15) 0.13835(9) 0.0279(3) Uani 1 1 d . . . . .
N4 N 0.53496(15) 0.65059(17) 0.37242(9) 0.0285(3) Uani 1 1 d . . . . .
F4 F 0.41006(18) 0.8973(2) 0.54660(10) 0.0717(5) Uani 1 1 d . . . . .
F2 F 0.4704(2) 1.01310(15) 0.70248(11) 0.0743(5) Uani 1 1 d . . . . .
N3 N 0.83830(16) 0.75712(16) -0.01435(10) 0.0317(3) Uani 1 1 d . . . . .
F6 F 0.58565(16) 0.8712(3) 0.64004(11) 0.0907(7) Uani 1 1 d . . . . .
C21 C 0.16471(16) 0.54921(16) 0.24770(10) 0.0229(3) Uani 1 1 d . . . . .
C23 C -0.00957(18) 0.56531(17) 0.13530(11) 0.0266(3) Uani 1 1 d . . . . .
H23 H -0.031778 0.593301 0.082837 0.032 Uiso 1 1 calc R U . . .
C22 C 0.13705(17) 0.58964(16) 0.16968(10) 0.0243(3) Uani 1 1 d . . . . .
C26 C 0.05396(17) 0.48656(17) 0.29150(10) 0.0251(3) Uani 1 1 d . . . . .
C12 C 0.80881(18) 0.86773(19) 0.33789(11) 0.0284(3) Uani 1 1 d . . . . .
H12 H 0.721401 0.877236 0.314365 0.034 Uiso 1 1 calc R U . . .
C25 C -0.09072(17) 0.46317(18) 0.25362(11) 0.0274(3) Uani 1 1 d . . . . .
H25 H -0.168766 0.420090 0.281671 0.033 Uiso 1 1 calc R U . . .
C24 C -0.12425(17) 0.50122(18) 0.17564(11) 0.0272(3) Uani 1 1 d . . . . .
C11 C 0.93422(18) 0.92050(17) 0.30362(10) 0.0262(3) Uani 1 1 d . . . . .
C13 C 0.80954(17) 0.80087(19) 0.40646(10) 0.0274(3) Uani 1 1 d . . . . .
C15 C 1.06373(18) 0.8411(2) 0.40722(11) 0.0303(3) Uani 1 1 d . . . . .
H15 H 1.151490 0.832497 0.431216 0.036 Uiso 1 1 calc R U . . .
C18 C 0.41914(17) 0.68291(18) 0.35594(10) 0.0259(3) Uani 1 1 d . . . . .
H18 H 0.412360 0.773868 0.390404 0.031 Uiso 1 1 calc R U . . .
C5 C 1.05467(18) 0.92511(17) 0.10158(10) 0.0259(3) Uani 1 1 d . . . . .
C27 C 0.25988(19) 0.65315(19) 0.12345(12) 0.0312(3) Uani 1 1 d . . . . .
H27A H 0.341312 0.748653 0.169029 0.047 Uiso 1 1 calc R U . . .
H27B H 0.219385 0.674899 0.070234 0.047 Uiso 1 1 calc R U . . .
H27C H 0.298889 0.577236 0.100993 0.047 Uiso 1 1 calc R U . . .
C14 C 0.93767(18) 0.78799(19) 0.44118(11) 0.0281(3) Uani 1 1 d . . . . .
H14 H 0.939200 0.742952 0.488091 0.034 Uiso 1 1 calc R U . . .
C16 C 1.06216(18) 0.90619(19) 0.33875(11) 0.0294(3) Uani 1 1 d . . . . .
H16 H 1.148486 0.941367 0.315495 0.035 Uiso 1 1 calc R U . . .
F1 F 0.3633(3) 0.6711(2) 0.56672(13) 0.1075(9) Uani 1 1 d . . . . .
C4 C 0.99498(19) 0.82975(17) 0.00667(11) 0.0276(3) Uani 1 1 d . . . . .
C20 C 0.36569(19) 0.45614(19) 0.25105(13) 0.0334(3) Uani 1 1 d . . . . .
H20 H 0.314088 0.361638 0.199320 0.040 Uiso 1 1 calc R U . . .
C2 C 0.80916(18) 0.81018(19) 0.06473(12) 0.0304(3) Uani 1 1 d . . . . .
C29 C 0.08800(19) 0.4462(2) 0.37670(11) 0.0345(4) Uani 1 1 d . . . . .
H29A H 0.139797 0.540858 0.432104 0.052 Uiso 1 1 calc R U . . .
H29B H 0.152445 0.392792 0.367180 0.052 Uiso 1 1 calc R U . . .
H29C H -0.006103 0.378641 0.386218 0.052 Uiso 1 1 calc R U . . .
C6 C 1.20862(19) 1.01177(19) 0.14114(12) 0.0312(3) Uani 1 1 d . . . . .
H6 H 1.248135 1.075171 0.205647 0.037 Uiso 1 1 calc R U . . .
C19 C 0.5034(2) 0.5090(2) 0.30766(13) 0.0351(4) Uani 1 1 d . . . . .
H19 H 0.567033 0.458181 0.303662 0.042 Uiso 1 1 calc R U . . .
C28 C -0.2827(2) 0.4713(2) 0.13533(13) 0.0377(4) Uani 1 1 d . . . . .
H28A H -0.352621 0.370496 0.134771 0.057 Uiso 1 1 calc R U . . .
H28B H -0.293627 0.471746 0.071001 0.057 Uiso 1 1 calc R U . . .
H28C H -0.305216 0.552065 0.173927 0.057 Uiso 1 1 calc R U . . .
C7 C 1.3010(2) 1.0010(2) 0.08194(13) 0.0357(4) Uani 1 1 d . . . . .
H7 H 1.406716 1.058635 0.106308 0.043 Uiso 1 1 calc R U . . .
C10 C 0.9332(2) 0.99943(19) 0.23233(11) 0.0329(3) Uani 1 1 d . . . . .
H10A H 0.843850 1.020687 0.227917 0.039 Uiso 1 1 calc R U . . .
H10B H 1.023467 1.099900 0.255310 0.039 Uiso 1 1 calc R U . . .
C9 C 1.0899(2) 0.82101(19) -0.05192(12) 0.0328(3) Uani 1 1 d . . . . .
H9 H 1.050861 0.757814 -0.116474 0.039 Uiso 1 1 calc R U . . .
C8 C 1.2427(2) 0.9071(2) -0.01329(13) 0.0367(4) Uani 1 1 d . . . . .
H8 H 1.309781 0.902626 -0.051929 0.044 Uiso 1 1 calc R U . . .
C17 C 0.67537(19) 0.7516(3) 0.44688(12) 0.0386(4) Uani 1 1 d . . . . .
H17A H 0.690240 0.696003 0.488727 0.046 Uiso 1 1 calc R U . . .
H17B H 0.667094 0.844250 0.485060 0.046 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
P1 F2 1.5738(14) . ?
P1 F6 1.5756(13) . ?
P1 F1 1.5768(14) . ?
P1 F3 1.5787(13) . ?
P1 F5 1.5900(12) . ?
P1 F4 1.5976(14) . ?
Cl1 C2 1.7079(18) . ?
N5 C18 1.3309(19) . ?
N5 C20 1.384(2) . ?
N5 C21 1.4456(19) . ?
N1 C2 1.365(2) . ?
N1 C5 1.388(2) . ?
N1 C10 1.463(2) . ?
N4 C18 1.326(2) . ?
N4 C19 1.378(2) . ?
N4 C17 1.474(2) . ?
N3 C2 1.297(2) . ?
N3 C4 1.396(2) . ?
C21 C22 1.394(2) . ?
C21 C26 1.395(2) . ?
C23 C24 1.389(2) . ?
C23 C22 1.392(2) . ?
C22 C27 1.506(2) . ?
C26 C25 1.390(2) . ?
C26 C29 1.507(2) . ?
C12 C11 1.387(2) . ?
C12 C13 1.394(2) . ?
C25 C24 1.392(2) . ?
C24 C28 1.503(2) . ?
C11 C16 1.396(2) . ?
C11 C10 1.516(2) . ?
C13 C14 1.388(2) . ?
C13 C17 1.509(2) . ?
C15 C16 1.382(2) . ?
C15 C14 1.390(2) . ?
C5 C6 1.392(2) . ?
C5 C4 1.403(2) . ?
C4 C9 1.390(2) . ?
C20 C19 1.348(2) . ?
C6 C7 1.380(3) . ?
C7 C8 1.403(3) . ?
C9 C8 1.380(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
F2 P1 F6 90.59(12) . . ?
F2 P1 F1 179.71(10) . . ?
F6 P1 F1 89.68(12) . . ?
F2 P1 F3 89.78(10) . . ?
F6 P1 F3 179.35(9) . . ?
F1 P1 F3 89.95(11) . . ?
F2 P1 F5 90.20(8) . . ?
F6 P1 F5 88.51(8) . . ?
F1 P1 F5 89.92(10) . . ?
F3 P1 F5 92.02(8) . . ?
F2 P1 F4 89.65(9) . . ?
F6 P1 F4 90.99(9) . . ?
F1 P1 F4 90.23(11) . . ?
F3 P1 F4 88.48(8) . . ?
F5 P1 F4 179.47(8) . . ?
C18 N5 C20 108.79(13) . . ?
C18 N5 C21 125.97(13) . . ?
C20 N5 C21 125.01(13) . . ?
C2 N1 C5 105.05(13) . . ?
C2 N1 C10 127.98(15) . . ?
C5 N1 C10 126.49(14) . . ?
C18 N4 C19 108.86(14) . . ?
C18 N4 C17 125.29(15) . . ?
C19 N4 C17 125.84(15) . . ?
C2 N3 C4 103.46(13) . . ?
C22 C21 C26 123.37(14) . . ?
C22 C21 N5 118.69(13) . . ?
C26 C21 N5 117.88(13) . . ?
C24 C23 C22 121.77(14) . . ?
C21 C22 C23 117.04(14) . . ?
C21 C22 C27 121.27(14) . . ?
C23 C22 C27 121.68(14) . . ?
C25 C26 C21 117.16(14) . . ?
C25 C26 C29 120.77(14) . . ?
C21 C26 C29 122.08(14) . . ?
C11 C12 C13 120.76(14) . . ?
C26 C25 C24 121.70(14) . . ?
C23 C24 C25 118.96(14) . . ?
C23 C24 C28 120.79(15) . . ?
C25 C24 C28 120.24(15) . . ?
C12 C11 C16 119.17(14) . . ?
C12 C11 C10 119.77(14) . . ?
C16 C11 C10 121.00(15) . . ?
C14 C13 C12 119.54(15) . . ?
C14 C13 C17 120.12(15) . . ?
C12 C13 C17 120.24(14) . . ?
C16 C15 C14 120.37(15) . . ?
N4 C18 N5 108.38(14) . . ?
N1 C5 C6 132.39(15) . . ?
N1 C5 C4 105.38(14) . . ?
C6 C5 C4 122.23(16) . . ?
C13 C14 C15 119.91(15) . . ?
C15 C16 C11 120.26(15) . . ?
N3 C4 C9 129.45(15) . . ?
N3 C4 C5 110.30(15) . . ?
C9 C4 C5 120.23(15) . . ?
C19 C20 N5 106.67(15) . . ?
N3 C2 N1 115.80(15) . . ?
N3 C2 Cl1 124.04(13) . . ?
N1 C2 Cl1 120.15(13) . . ?
C7 C6 C5 116.64(15) . . ?
C20 C19 N4 107.30(15) . . ?
C6 C7 C8 121.73(17) . . ?
N1 C10 C11 114.23(13) . . ?
C8 C9 C4 117.88(16) . . ?
C9 C8 C7 121.28(17) . . ?
N4 C17 C13 111.57(13) . . ?

_refine_diff_density_max         0.649
_refine_diff_density_min         -0.648
_refine_diff_density_rms         0.057

####################################################################### 
# 
# 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_sbs2
_database_code_depnum_ccdc_archive 'CCDC 1860883'
_audit_update_record             
;
2018-08-08 deposited with the CCDC.
2018-10-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H20 Cl I N4'
_chemical_formula_weight         478.75

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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                   14.0786(2)
_cell_length_b                   11.8861(2)
_cell_length_c                   11.9437(2)
_cell_angle_alpha                90
_cell_angle_beta                 96.7670(10)
_cell_angle_gamma                90
_cell_volume                     1984.73(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6065
_cell_measurement_theta_min      3.5705
_cell_measurement_theta_max      30.7985

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.602
_exptl_crystal_F_000             952
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.390
_exptl_crystal_size_mid          0.092
_exptl_crystal_size_min          0.089
_exptl_absorpt_coefficient_mu    1.759
_shelx_estimated_absorpt_T_min   0.547
_shelx_estimated_absorpt_T_max   0.859
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.693
_exptl_absorpt_correction_T_max  0.796
_exptl_absorpt_process_details   
;
 Multi-scan correction included in APEX3 package (Bruker AXS, 2014)
 22803 Corrected reflections used
 Estimated minimum and maximum transmission:  0.6930  0.7960
 The ratio of these values is more reliable than their absolute values!
 Additional spherical absorption correction applied with mu*r =  0.1550
 Lambda/2 correction factor = 0.00150
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         microsource
_diffrn_radiation_monochromator  'Goebel mirror'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'Phi and Omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            22242
_diffrn_reflns_av_unetI/netI     0.0385
_diffrn_reflns_av_R_equivalents  0.0373
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.381
_diffrn_reflns_theta_max         31.006
_diffrn_reflns_theta_full        27.500
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             6250
_reflns_number_gt                5105
_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 APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-2013/1 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0236P)²] 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     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6250
_refine_ls_number_parameters     238
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0380
_refine_ls_R_factor_gt           0.0278
_refine_ls_wR_factor_ref         0.0616
_refine_ls_wR_factor_gt          0.0568
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_restrained_S_all      1.102
_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
I1 I 0.66435(2) 0.84969(2) 0.16024(2) 0.01636(4) Uani 1 1 d . . . . .
Cl1 Cl 0.96489(4) -0.23318(4) 1.07498(4) 0.02144(11) Uani 1 1 d . . . . .
N1 N 0.89084(11) -0.13055(12) 0.88501(14) 0.0140(3) Uani 1 1 d . . . . .
N3 N 1.04998(11) -0.10961(13) 0.92954(15) 0.0175(3) Uani 1 1 d . . . . .
N4 N 0.73097(10) -0.06414(12) 0.88517(14) 0.0127(3) Uani 1 1 d . . . . .
N5 N 0.67323(11) 0.10095(12) 0.90935(14) 0.0133(3) Uani 1 1 d . . . . .
C2 C 0.97106(14) -0.15190(14) 0.95863(17) 0.0152(4) Uani 1 1 d . . . . .
C4 C 1.02102(13) -0.05500(15) 0.82735(18) 0.0158(4) Uani 1 1 d . . . . .
C5 C 0.92197(13) -0.06821(15) 0.79740(17) 0.0150(4) Uani 1 1 d . . . . .
C6 C 1.07463(14) 0.00644(16) 0.75812(19) 0.0216(4) Uani 1 1 d . . . . .
H6 H 1.1415 0.0167 0.7771 0.026 Uiso 1 1 calc R U . . .
C7 C 1.02744(15) 0.05184(17) 0.66109(19) 0.0238(5) Uani 1 1 d . . . . .
H7 H 1.0629 0.0938 0.6125 0.029 Uiso 1 1 calc R U . . .
C8 C 0.92919(16) 0.03825(17) 0.63180(19) 0.0244(5) Uani 1 1 d . . . . .
H8 H 0.8994 0.0707 0.5639 0.029 Uiso 1 1 calc R U . . .
C9 C 0.87411(14) -0.02199(16) 0.70033(18) 0.0200(4) Uani 1 1 d . . . . .
H9 H 0.8071 -0.0310 0.6815 0.024 Uiso 1 1 calc R U . . .
C10 C 0.79372(13) -0.16347(14) 0.89523(18) 0.0150(4) Uani 1 1 d . . . . .
H10A H 0.7907 -0.2001 0.9692 0.018 Uiso 1 1 calc R U . . .
H10B H 0.7718 -0.2184 0.8354 0.018 Uiso 1 1 calc R U . . .
C11 C 0.74993(13) 0.03573(15) 0.93357(17) 0.0145(4) Uani 1 1 d . . . . .
H11 H 0.8079 0.0567 0.9776 0.017 Uiso 1 1 calc R U . . .
C12 C 0.60259(13) 0.04007(15) 0.84551(17) 0.0153(4) Uani 1 1 d . . . . .
H12 H 0.5404 0.0659 0.8177 0.018 Uiso 1 1 calc R U . . .
C13 C 0.63917(13) -0.06346(15) 0.83038(17) 0.0156(4) Uani 1 1 d . . . . .
H13 H 0.6076 -0.1241 0.7897 0.019 Uiso 1 1 calc R U . . .
C14 C 0.66969(12) 0.21997(15) 0.93342(17) 0.0139(4) Uani 1 1 d . . . . .
C15 C 0.71824(13) 0.29275(15) 0.86848(17) 0.0152(4) Uani 1 1 d . . . . .
C16 C 0.71159(14) 0.40766(16) 0.88961(18) 0.0190(4) Uani 1 1 d . . . . .
H16 H 0.7443 0.4593 0.8470 0.023 Uiso 1 1 calc R U . . .
C17 C 0.65809(14) 0.44851(16) 0.97179(18) 0.0182(4) Uani 1 1 d . . . . .
C18 C 0.61135(14) 0.37266(16) 1.03440(18) 0.0180(4) Uani 1 1 d . . . . .
H18 H 0.5750 0.4005 1.0906 0.022 Uiso 1 1 calc R U . . .
C19 C 0.61596(13) 0.25660(15) 1.01750(17) 0.0151(4) Uani 1 1 d . . . . .
C20 C 0.77499(14) 0.25071(16) 0.77755(18) 0.0208(4) Uani 1 1 d . . . . .
H20A H 0.7884 0.3135 0.7285 0.031 Uiso 1 1 calc R U . . .
H20B H 0.7381 0.1930 0.7328 0.031 Uiso 1 1 calc R U . . .
H20C H 0.8354 0.2183 0.8122 0.031 Uiso 1 1 calc R U . . .
C21 C 0.65104(16) 0.57383(16) 0.9908(2) 0.0238(5) Uani 1 1 d . . . . .
H21A H 0.6096 0.5881 1.0498 0.036 Uiso 1 1 calc R U . . .
H21B H 0.6240 0.6103 0.9207 0.036 Uiso 1 1 calc R U . . .
H21C H 0.7149 0.6043 1.0144 0.036 Uiso 1 1 calc R U . . .
C22 C 0.56371(15) 0.17611(16) 1.08562(19) 0.0201(4) Uani 1 1 d . . . . .
H22A H 0.5055 0.1498 1.0401 0.030 Uiso 1 1 calc R U . . .
H22B H 0.5466 0.2144 1.1531 0.030 Uiso 1 1 calc R U . . .
H22C H 0.6050 0.1117 1.1081 0.030 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
Cl1 C2 1.703(2) . ?
N1 C2 1.371(2) . ?
N1 C5 1.394(2) . ?
N1 C10 1.441(2) . ?
N3 C2 1.303(2) . ?
N3 C4 1.400(3) . ?
N4 C11 1.333(2) . ?
N4 C13 1.378(2) . ?
N4 C10 1.471(2) . ?
N5 C11 1.333(2) . ?
N5 C12 1.384(2) . ?
N5 C14 1.446(2) . ?
C4 C6 1.391(3) . ?
C4 C5 1.407(3) . ?
C5 C9 1.384(3) . ?
C6 C7 1.376(3) . ?
C7 C8 1.396(3) . ?
C8 C9 1.390(3) . ?
C12 C13 1.354(3) . ?
C14 C15 1.393(3) . ?
C14 C19 1.396(3) . ?
C15 C16 1.394(3) . ?
C15 C20 1.507(3) . ?
C16 C17 1.393(3) . ?
C17 C18 1.386(3) . ?
C17 C21 1.512(3) . ?
C18 C19 1.397(2) . ?
C19 C22 1.503(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 N1 C5 105.77(15) . . ?
C2 N1 C10 127.85(17) . . ?
C5 N1 C10 126.38(16) . . ?
C2 N3 C4 103.97(16) . . ?
C11 N4 C13 109.22(15) . . ?
C11 N4 C10 126.26(16) . . ?
C13 N4 C10 124.34(15) . . ?
C11 N5 C12 109.06(15) . . ?
C11 N5 C14 124.89(15) . . ?
C12 N5 C14 125.58(15) . . ?
N3 C2 N1 114.93(18) . . ?
N3 C2 Cl1 124.28(16) . . ?
N1 C2 Cl1 120.73(14) . . ?
C6 C4 N3 129.73(18) . . ?
C6 C4 C5 119.91(19) . . ?
N3 C4 C5 110.36(16) . . ?
C9 C5 N1 132.42(18) . . ?
C9 C5 C4 122.59(18) . . ?
N1 C5 C4 104.96(17) . . ?
C7 C6 C4 117.69(19) . . ?
C6 C7 C8 122.11(19) . . ?
C9 C8 C7 121.1(2) . . ?
C5 C9 C8 116.57(19) . . ?
N1 C10 N4 109.99(14) . . ?
N5 C11 N4 107.94(16) . . ?
C13 C12 N5 106.78(16) . . ?
C12 C13 N4 106.98(16) . . ?
C15 C14 C19 123.34(17) . . ?
C15 C14 N5 117.79(16) . . ?
C19 C14 N5 118.85(16) . . ?
C14 C15 C16 117.37(17) . . ?
C14 C15 C20 122.11(16) . . ?
C16 C15 C20 120.51(17) . . ?
C17 C16 C15 121.49(18) . . ?
C18 C17 C16 118.94(17) . . ?
C18 C17 C21 121.06(19) . . ?
C16 C17 C21 119.99(18) . . ?
C17 C18 C19 122.09(18) . . ?
C14 C19 C18 116.76(17) . . ?
C14 C19 C22 122.14(17) . . ?
C18 C19 C22 121.08(18) . . ?

_refine_diff_density_max         0.879
_refine_diff_density_min         -0.408
_refine_diff_density_rms         0.103

####################################################################### 
# 
# 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_shelx_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 1860863'
_audit_update_record             
;
2018-08-08 deposited with the CCDC.
2018-10-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C90 H80 Au Cl2 F6 N8 P3 Pd2'
_chemical_formula_weight         1961.19

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'
F F 0.0171 0.0103 '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'
Cl Cl 0.1484 0.1585 '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'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   38.160(2)
_cell_length_b                   19.3493(11)
_cell_length_c                   28.0802(17)
_cell_angle_alpha                90
_cell_angle_beta                 112.666(3)
_cell_angle_gamma                90
_cell_volume                     19132(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9763
_cell_measurement_theta_min      2.247
_cell_measurement_theta_max      26.173

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.362
_exptl_crystal_F_000             7840
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_exptl_absorpt_coefficient_mu    2.064
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6316
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   SADABS-2008/1
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   microsource
_diffrn_radiation_monochromator  'Goebel mirror'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'Omega and Phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            85693
_diffrn_reflns_av_unetI/netI     0.0505
_diffrn_reflns_av_R_equivalents  0.0553
_diffrn_reflns_limit_h_min       -47
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         1.572
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             19560
_reflns_number_gt                14984
_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.
 
 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.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-2016/6 (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_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)+(0.0498P)²] 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     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         19560
_refine_ls_number_parameters     1033
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0503
_refine_ls_R_factor_gt           0.0331
_refine_ls_wR_factor_ref         0.0907
_refine_ls_wR_factor_gt          0.0828
_refine_ls_goodness_of_fit_ref   0.954
_refine_ls_restrained_S_all      0.954
_refine_ls_shift/su_max          0.003
_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 0.41484(2) 0.12673(2) 0.49675(2) 0.04288(5) Uani 1 1 d . . . . .
Pd1 Pd 0.27654(2) 0.34709(2) 0.21141(2) 0.03661(7) Uani 1 1 d . . . . .
Pd2 Pd 0.22319(2) 0.19577(2) 0.18476(2) 0.03603(7) Uani 1 1 d . . . . .
P1 P 0.30761(3) 0.36529(5) 0.15822(4) 0.0422(2) Uani 1 1 d . . . . .
P2 P 0.15903(2) 0.19627(4) 0.14396(3) 0.0383(2) Uani 1 1 d . . . . .
Cl1 Cl 0.25263(3) 0.46085(4) 0.19870(3) 0.0486(2) Uani 1 1 d . . . . .
Cl2 Cl 0.22918(3) 0.12333(5) 0.12036(3) 0.0479(2) Uani 1 1 d . . . . .
N1 N 0.33810(7) 0.24072(14) 0.26084(10) 0.0392(7) Uani 1 1 d . . . . .
N3 N 0.28120(7) 0.19714(14) 0.22105(10) 0.0385(6) Uani 1 1 d . . . . .
N18 N 0.45512(11) 0.26423(19) 0.52832(13) 0.0717(11) Uani 1 1 d . . . . .
N20 N 0.44613(11) 0.21641(19) 0.59163(13) 0.0701(11) Uani 1 1 d . . . . .
N32 N 0.21029(7) 0.24583(14) 0.27910(10) 0.0382(6) Uani 1 1 d . . . . .
N34 N 0.24148(7) 0.31898(13) 0.24976(10) 0.0372(6) Uani 1 1 d . . . . .
N48 N 0.35188(8) 0.05103(15) 0.41177(11) 0.0452(7) Uani 1 1 d . . . . .
N50 N 0.39382(8) -0.01969(14) 0.45888(11) 0.0430(7) Uani 1 1 d . . . . .
C2 C 0.30067(9) 0.25590(17) 0.23254(12) 0.0383(8) Uani 1 1 d . . . . .
C4 C 0.30602(9) 0.14235(17) 0.24233(13) 0.0388(8) Uani 1 1 d . . . . .
C5 C 0.34196(9) 0.16990(18) 0.26734(13) 0.0400(8) Uani 1 1 d . . . . .
C6 C 0.37354(11) 0.12843(19) 0.29257(15) 0.0494(9) Uani 1 1 d . . . . .
H6 H 0.398283 0.147350 0.308957 0.059 Uiso 1 1 calc R U . . .
C7 C 0.36695(11) 0.0592(2) 0.29246(15) 0.0549(10) Uani 1 1 d . . . . .
H7 H 0.387735 0.029216 0.309486 0.066 Uiso 1 1 calc R U . . .
C8 C 0.33056(11) 0.03065(19) 0.26807(15) 0.0545(10) Uani 1 1 d . . . . .
H8 H 0.327259 -0.017877 0.269375 0.065 Uiso 1 1 calc R U . . .
C9 C 0.29965(10) 0.07163(18) 0.24238(14) 0.0459(9) Uani 1 1 d . . . . .
H9 H 0.275016 0.052507 0.225390 0.055 Uiso 1 1 calc R U . . .
C10 C 0.36770(10) 0.28930(17) 0.29008(14) 0.0446(9) Uani 1 1 d . . . . .
H10A H 0.360966 0.335980 0.274848 0.054 Uiso 1 1 calc R U . . .
H10B H 0.391927 0.275586 0.287593 0.054 Uiso 1 1 calc R U . . .
C11 C 0.37295(10) 0.29178(17) 0.34603(14) 0.0456(9) Uani 1 1 d . . . . .
C12 C 0.34196(12) 0.30305(19) 0.35920(16) 0.0537(10) Uani 1 1 d . . . . .
H12 H 0.317291 0.307834 0.332981 0.064 Uiso 1 1 calc R U . . .
C13 C 0.34705(14) 0.3073(2) 0.41089(18) 0.0647(11) Uani 1 1 d . . . . .
H13 H 0.325858 0.315046 0.420057 0.078 Uiso 1 1 calc R U . . .
C14 C 0.38303(15) 0.3004(2) 0.44895(16) 0.0659(12) Uani 1 1 d . . . . .
H14 H 0.386454 0.304977 0.484147 0.079 Uiso 1 1 calc R U . . .
C15 C 0.41406(12) 0.2868(2) 0.43656(15) 0.0568(11) Uani 1 1 d . . . . .
C16 C 0.40889(11) 0.28302(18) 0.38469(14) 0.0511(9) Uani 1 1 d . . . . .
H16 H 0.430053 0.274401 0.375643 0.061 Uiso 1 1 calc R U . . .
C17 C 0.45374(13) 0.2775(3) 0.47655(16) 0.0720(14) Uani 1 1 d . . . . .
H17A H 0.465972 0.238512 0.466060 0.086 Uiso 1 1 calc R U . . .
H17B H 0.468643 0.319716 0.477386 0.086 Uiso 1 1 calc R U . . .
C19 C 0.44121(12) 0.2067(2) 0.54167(14) 0.0570(11) Uani 1 1 d . . . . .
C20 C 0.46863(19) 0.3098(3) 0.5695(2) 0.104(2) Uani 1 1 d . . . . .
H20 H 0.479826 0.353711 0.569731 0.125 Uiso 1 1 calc R U . . .
C21 C 0.4629(2) 0.2801(3) 0.6087(2) 0.105(2) Uani 1 1 d . . . . .
H21 H 0.469072 0.299027 0.642163 0.125 Uiso 1 1 calc R U . . .
C22 C 0.43318(15) 0.1686(2) 0.62076(16) 0.0690(13) Uani 1 1 d . . . . .
C23 C 0.45880(15) 0.1219(3) 0.65370(17) 0.0728(13) Uani 1 1 d . . . . .
C24 C 0.44496(17) 0.0748(3) 0.67874(18) 0.0772(14) Uani 1 1 d . . . . .
H24 H 0.462219 0.043229 0.702065 0.093 Uiso 1 1 calc R U . . .
C25 C 0.4080(2) 0.0713(3) 0.6716(2) 0.0860(16) Uani 1 1 d . . . . .
C26 C 0.3824(2) 0.1202(3) 0.6382(3) 0.0997(19) Uani 1 1 d . . . . .
H26 H 0.356424 0.119229 0.633499 0.120 Uiso 1 1 calc R U . . .
C27 C 0.39468(17) 0.1686(3) 0.6125(2) 0.0884(16) Uani 1 1 d . . . . .
C28 C 0.50011(17) 0.1243(4) 0.6636(3) 0.127(3) Uani 1 1 d . . . . .
H28A H 0.505499 0.165707 0.647536 0.191 Uiso 1 1 calc R U . . .
H28B H 0.507017 0.083049 0.648850 0.191 Uiso 1 1 calc R U . . .
H28C H 0.514940 0.125544 0.700873 0.191 Uiso 1 1 calc R U . . .
C29 C 0.3929(2) 0.0179(3) 0.6985(3) 0.127(3) Uani 1 1 d . . . . .
H29A H 0.397301 -0.028523 0.688024 0.191 Uiso 1 1 calc R U . . .
H29B H 0.365606 0.025053 0.688902 0.191 Uiso 1 1 calc R U . . .
H29C H 0.406077 0.022725 0.735977 0.191 Uiso 1 1 calc R U . . .
C30 C 0.3669(2) 0.2184(4) 0.5767(3) 0.140(3) Uani 1 1 d . . . . .
H30A H 0.374479 0.265771 0.588710 0.210 Uiso 1 1 calc R U . . .
H30B H 0.341525 0.209214 0.576095 0.210 Uiso 1 1 calc R U . . .
H30C H 0.366686 0.212944 0.541880 0.210 Uiso 1 1 calc R U . . .
C33 C 0.22412(8) 0.25737(17) 0.24194(12) 0.0362(7) Uani 1 1 d . . . . .
C34 C 0.23835(9) 0.34847(17) 0.29301(13) 0.0403(8) Uani 1 1 d . . . . .
C35 C 0.21922(9) 0.30256(18) 0.31236(14) 0.0419(8) Uani 1 1 d . . . . .
C36 C 0.21269(12) 0.3157(2) 0.35694(16) 0.0580(10) Uani 1 1 d . . . . .
H36 H 0.200056 0.283203 0.370143 0.070 Uiso 1 1 calc R U . . .
C37 C 0.22542(14) 0.3780(2) 0.38098(19) 0.0695(13) Uani 1 1 d . . . . .
H37 H 0.221487 0.389168 0.411500 0.083 Uiso 1 1 calc R U . . .
C38 C 0.24403(13) 0.4251(2) 0.36119(17) 0.0620(11) Uani 1 1 d . . . . .
H38 H 0.252192 0.467992 0.378372 0.074 Uiso 1 1 calc R U . . .
C39 C 0.25095(10) 0.41113(19) 0.31725(14) 0.0488(9) Uani 1 1 d . . . . .
H39 H 0.263846 0.443335 0.304247 0.059 Uiso 1 1 calc R U . . .
C40 C 0.19687(10) 0.18026(18) 0.29090(14) 0.0447(8) Uani 1 1 d . . . . .
H40A H 0.191199 0.148403 0.261273 0.054 Uiso 1 1 calc R U . . .
H40B H 0.173129 0.187745 0.296636 0.054 Uiso 1 1 calc R U . . .
C41 C 0.22655(10) 0.14805(18) 0.33868(14) 0.0457(9) Uani 1 1 d . . . . .
C42 C 0.21695(14) 0.1229(3) 0.3780(2) 0.0839(17) Uani 1 1 d . . . . .
H42 H 0.191448 0.125463 0.375557 0.101 Uiso 1 1 calc R U . . .
C43 C 0.24471(17) 0.0942(4) 0.4209(2) 0.119(3) Uani 1 1 d . . . . .
H43 H 0.237913 0.074888 0.447242 0.142 Uiso 1 1 calc R U . . .
C44 C 0.28202(14) 0.0929(3) 0.42620(19) 0.0895(18) Uani 1 1 d . . . . .
H44 H 0.300968 0.075650 0.457077 0.107 Uiso 1 1 calc R U . . .
C45 C 0.29212(11) 0.11656(19) 0.38681(14) 0.0487(9) Uani 1 1 d . . . . .
C46 C 0.26355(10) 0.14383(17) 0.34312(14) 0.0433(8) Uani 1 1 d . . . . .
H46 H 0.269904 0.160022 0.315518 0.052 Uiso 1 1 calc R U . . .
C47 C 0.33205(10) 0.11540(18) 0.38984(16) 0.0512(10) Uani 1 1 d . . . . .
H47A H 0.331874 0.121627 0.354759 0.061 Uiso 1 1 calc R U . . .
H47B H 0.346132 0.154694 0.411289 0.061 Uiso 1 1 calc R U . . .
C49 C 0.38564(9) 0.04817(18) 0.45236(13) 0.0431(8) Uani 1 1 d . . . . .
C50 C 0.33948(11) -0.01444(19) 0.39322(14) 0.0525(10) Uani 1 1 d . . . . .
H50 H 0.316781 -0.025731 0.364788 0.063 Uiso 1 1 calc R U . . .
C51 C 0.36546(10) -0.05861(19) 0.42288(14) 0.0511(10) Uani 1 1 d . . . . .
H51 H 0.364696 -0.107542 0.419918 0.061 Uiso 1 1 calc R U . . .
C52 C 0.42808(10) -0.04680(18) 0.49787(14) 0.0461(9) Uani 1 1 d . . . . .
C53 C 0.45735(11) -0.0666(2) 0.48260(17) 0.0577(10) Uani 1 1 d . . . . .
C54 C 0.49023(12) -0.0903(2) 0.5208(2) 0.0737(13) Uani 1 1 d . . . . .
H54 H 0.511005 -0.103141 0.511962 0.088 Uiso 1 1 calc R U . . .
C55 C 0.49386(12) -0.0959(2) 0.5717(2) 0.0724(14) Uani 1 1 d . . . . .
C56 C 0.46410(13) -0.0760(2) 0.58503(17) 0.0648(12) Uani 1 1 d . . . . .
H56 H 0.466765 -0.079226 0.620024 0.078 Uiso 1 1 calc R U . . .
C57 C 0.43004(11) -0.05120(18) 0.54796(15) 0.0501(9) Uani 1 1 d . . . . .
C58 C 0.45389(14) -0.0621(3) 0.42825(19) 0.0793(14) Uani 1 1 d . . . . .
H58A H 0.479102 -0.066428 0.426973 0.119 Uiso 1 1 calc R U . . .
H58B H 0.442812 -0.017349 0.413740 0.119 Uiso 1 1 calc R U . . .
H58C H 0.437484 -0.099384 0.408124 0.119 Uiso 1 1 calc R U . . .
C59 C 0.53039(15) -0.1215(3) 0.6140(3) 0.108(2) Uani 1 1 d . . . . .
H59A H 0.527394 -0.170018 0.621734 0.162 Uiso 1 1 calc R U . . .
H59B H 0.535859 -0.093612 0.645230 0.162 Uiso 1 1 calc R U . . .
H59C H 0.551421 -0.117290 0.602379 0.162 Uiso 1 1 calc R U . . .
C60 C 0.39762(13) -0.0321(2) 0.56209(16) 0.0658(12) Uani 1 1 d . . . . .
H60A H 0.394849 0.018281 0.561194 0.099 Uiso 1 1 calc R U . . .
H60B H 0.402316 -0.048966 0.596933 0.099 Uiso 1 1 calc R U . . .
H60C H 0.374278 -0.053039 0.537485 0.099 Uiso 1 1 calc R U . . .
C62 C 0.33714(11) 0.44257(19) 0.17231(16) 0.0508(9) Uani 1 1 d . . . . .
C63 C 0.34807(12) 0.4717(2) 0.22046(18) 0.0640(11) Uani 1 1 d . . . . .
H63 H 0.338486 0.453651 0.244517 0.077 Uiso 1 1 calc R U . . .
C64 C 0.37301(14) 0.5274(3) 0.2344(2) 0.0818(15) Uani 1 1 d . . . . .
H64 H 0.380479 0.546930 0.267856 0.098 Uiso 1 1 calc R U . . .
C65 C 0.38643(15) 0.5533(3) 0.2010(3) 0.0964(19) Uani 1 1 d . . . . .
H65 H 0.403622 0.591127 0.210835 0.116 Uiso 1 1 calc R U . . .
C66 C 0.37539(18) 0.5252(3) 0.1512(3) 0.102(2) Uani 1 1 d . . . . .
H66 H 0.384816 0.543982 0.127218 0.122 Uiso 1 1 calc R U . . .
C67 C 0.35044(15) 0.4695(2) 0.1376(2) 0.0783(14) Uani 1 1 d . . . . .
H67 H 0.342638 0.450087 0.104010 0.094 Uiso 1 1 calc R U . . .
C68 C 0.33920(11) 0.2963(2) 0.15652(15) 0.0506(9) Uani 1 1 d . . . . .
C69 C 0.37814(12) 0.3041(2) 0.17303(18) 0.0634(11) Uani 1 1 d . . . . .
H69 H 0.389223 0.348389 0.183193 0.076 Uiso 1 1 calc R U . . .
C70 C 0.40095(14) 0.2483(3) 0.1749(2) 0.0836(15) Uani 1 1 d . . . . .
H70 H 0.427661 0.254317 0.186618 0.100 Uiso 1 1 calc R U . . .
C71 C 0.38572(15) 0.1850(3) 0.1602(2) 0.0780(14) Uani 1 1 d . . . . .
H71 H 0.401746 0.146838 0.161444 0.094 Uiso 1 1 calc R U . . .
C72 C 0.34705(14) 0.1755(2) 0.14328(17) 0.0664(12) Uani 1 1 d . . . . .
H72 H 0.336470 0.130795 0.133121 0.080 Uiso 1 1 calc R U . . .
C73 C 0.32362(12) 0.2308(2) 0.14113(15) 0.0551(10) Uani 1 1 d . . . . .
H73 H 0.296923 0.224352 0.129179 0.066 Uiso 1 1 calc R U . . .
C74 C 0.27571(11) 0.37336(19) 0.09055(15) 0.0500(9) Uani 1 1 d . . . . .
C75 C 0.28550(17) 0.3483(3) 0.05207(19) 0.0921(18) Uani 1 1 d . . . . .
H75 H 0.308773 0.324026 0.060738 0.111 Uiso 1 1 calc R U . . .
C76 C 0.2624(2) 0.3574(4) 0.0008(2) 0.113(2) Uani 1 1 d . . . . .
H76 H 0.269755 0.339124 -0.025431 0.135 Uiso 1 1 calc R U . . .
C77 C 0.22981(19) 0.3920(3) -0.01202(19) 0.0916(18) Uani 1 1 d . . . . .
H77 H 0.214493 0.400985 -0.047194 0.110 Uiso 1 1 calc R U . . .
C78 C 0.21881(18) 0.4141(4) 0.0261(2) 0.122(3) Uani 1 1 d . . . . .
H78 H 0.194906 0.436307 0.017171 0.146 Uiso 1 1 calc R U . . .
C79 C 0.24165(14) 0.4051(3) 0.07758(18) 0.0895(17) Uani 1 1 d . . . . .
H79 H 0.233529 0.420999 0.103676 0.107 Uiso 1 1 calc R U . . .
C80 C 0.14141(10) 0.23697(17) 0.07993(14) 0.0457(9) Uani 1 1 d . . . . .
C81 C 0.16526(13) 0.2468(2) 0.05434(16) 0.0625(11) Uani 1 1 d . . . . .
H81 H 0.191567 0.236785 0.071049 0.075 Uiso 1 1 calc R U . . .
C82 C 0.15074(17) 0.2717(2) 0.00347(19) 0.0806(15) Uani 1 1 d . . . . .
H82 H 0.167161 0.278776 -0.014315 0.097 Uiso 1 1 calc R U . . .
C83 C 0.11286(19) 0.2856(2) -0.02031(18) 0.0851(17) Uani 1 1 d . . . . .
H83 H 0.102874 0.300808 -0.055171 0.102 Uiso 1 1 calc R U . . .
C84 C 0.08910(14) 0.2780(2) 0.00543(17) 0.0704(14) Uani 1 1 d . . . . .
H84 H 0.062901 0.288751 -0.011419 0.084 Uiso 1 1 calc R U . . .
C85 C 0.10316(11) 0.25442(19) 0.05631(15) 0.0537(10) Uani 1 1 d . . . . .
H85 H 0.086868 0.250355 0.074592 0.064 Uiso 1 1 calc R U . . .
C86 C 0.13218(9) 0.24070(17) 0.17605(13) 0.0418(8) Uani 1 1 d . . . . .
C87 C 0.13870(10) 0.31121(19) 0.18564(15) 0.0508(9) Uani 1 1 d . . . . .
H87 H 0.156194 0.334400 0.174594 0.061 Uiso 1 1 calc R U . . .
C88 C 0.12010(12) 0.3475(2) 0.21089(19) 0.0659(12) Uani 1 1 d . . . . .
H88 H 0.124488 0.395649 0.216832 0.079 Uiso 1 1 calc R U . . .
C89 C 0.09522(13) 0.3141(3) 0.22749(19) 0.0730(13) Uani 1 1 d . . . . .
H89 H 0.082844 0.339087 0.245670 0.088 Uiso 1 1 calc R U . . .
C90 C 0.08810(12) 0.2452(3) 0.21804(19) 0.0702(13) Uani 1 1 d . . . . .
H90 H 0.070454 0.222472 0.229070 0.084 Uiso 1 1 calc R U . . .
C91 C 0.10668(11) 0.2083(2) 0.19232(17) 0.0563(10) Uani 1 1 d . . . . .
H91 H 0.101746 0.160399 0.185913 0.068 Uiso 1 1 calc R U . . .
C92 C 0.13996(10) 0.10878(17) 0.13297(14) 0.0449(9) Uani 1 1 d . . . . .
C93 C 0.10296(12) 0.0952(2) 0.09986(18) 0.0693(13) Uani 1 1 d . . . . .
H93 H 0.086909 0.132161 0.081930 0.083 Uiso 1 1 calc R U . . .
C94 C 0.08914(14) 0.0282(2) 0.0926(2) 0.0828(16) Uani 1 1 d . . . . .
H94 H 0.063620 0.019574 0.070073 0.099 Uiso 1 1 calc R U . . .
C95 C 0.11209(14) -0.0257(2) 0.11789(19) 0.0733(13) Uani 1 1 d . . . . .
H95 H 0.102752 -0.071785 0.112478 0.088 Uiso 1 1 calc R U . . .
C96 C 0.14863(13) -0.0124(2) 0.15102(18) 0.0639(11) Uani 1 1 d . . . . .
H96 H 0.164575 -0.049536 0.168879 0.077 Uiso 1 1 calc R U . . .
C97 C 0.16264(11) 0.05441(18) 0.15882(15) 0.0509(9) Uani 1 1 d . . . . .
H97 H 0.187997 0.062826 0.182091 0.061 Uiso 1 1 calc R U . . .
P3 P 0.500000 0.38101(14) 0.750000 0.0946(7) Uani 1 2 d S T P . .
F1 F 0.500000 0.4561(4) 0.750000 0.307(8) Uani 1 2 d S T P . .
F3 F 0.46399(13) 0.3760(4) 0.7035(2) 0.238(4) Uani 1 1 d . . . . .
F2 F 0.47793(13) 0.3793(2) 0.78731(17) 0.1401(15) Uani 1 1 d . . . . .
F4 F 0.500000 0.3007(4) 0.750000 0.232(4) Uani 1 2 d S T P . .
P4 P 0.49517(12) 0.13630(19) 0.25768(16) 0.121(2) Uani 0.5 1 d G . P A -1
F5 F 0.52487(15) 0.1619(3) 0.3140(2) 0.147(4) Uani 0.5 1 d G . P A -1
F6 F 0.48990(15) 0.0632(2) 0.2828(2) 0.126(3) Uani 0.5 1 d G . P A -1
F7 F 0.53019(15) 0.1036(4) 0.2457(3) 0.219(7) Uani 0.5 1 d G . P A -1
F8 F 0.46547(17) 0.1107(3) 0.20139(16) 0.156(5) Uani 0.5 1 d G . P A -1
F9 F 0.5004(2) 0.2094(3) 0.2326(3) 0.213(7) Uani 0.5 1 d G . P A -1
F10 F 0.46016(15) 0.1690(3) 0.2697(2) 0.123(3) Uani 0.5 1 d G . P A -1


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 C19 2.005(4) . ?
Au1 C49 2.009(3) . ?
Pd1 C2 1.973(3) . ?
Pd1 N34 2.087(3) . ?
Pd1 P1 2.2639(10) . ?
Pd1 Cl1 2.3566(9) . ?
Pd2 C33 1.989(3) . ?
Pd2 N3 2.050(3) . ?
Pd2 P2 2.2681(9) . ?
Pd2 Cl2 2.3678(9) . ?
P1 C68 1.812(4) . ?
P1 C62 1.822(4) . ?
P1 C74 1.826(4) . ?
P2 C86 1.820(4) . ?
P2 C92 1.821(3) . ?
P2 C80 1.837(4) . ?
N1 C2 1.372(4) . ?
N1 C5 1.383(4) . ?
N1 C10 1.455(4) . ?
N3 C2 1.328(4) . ?
N3 C4 1.393(4) . ?
N18 C19 1.347(5) . ?
N18 C20 1.386(6) . ?
N18 C17 1.457(6) . ?
N20 C19 1.355(5) . ?
N20 C21 1.385(6) . ?
N20 C22 1.443(6) . ?
N32 C33 1.357(4) . ?
N32 C35 1.396(4) . ?
N32 C40 1.453(4) . ?
N34 C33 1.340(4) . ?
N34 C34 1.388(4) . ?
N48 C49 1.353(4) . ?
N48 C50 1.382(4) . ?
N48 C47 1.464(4) . ?
N50 C49 1.346(4) . ?
N50 C51 1.384(4) . ?
N50 C52 1.442(4) . ?
C4 C5 1.384(5) . ?
C4 C9 1.390(5) . ?
C5 C6 1.393(5) . ?
C6 C7 1.362(5) . ?
C7 C8 1.404(5) . ?
C8 C9 1.373(5) . ?
C10 C11 1.506(5) . ?
C11 C12 1.386(6) . ?
C11 C16 1.393(5) . ?
C12 C13 1.391(6) . ?
C13 C14 1.384(6) . ?
C14 C15 1.382(7) . ?
C15 C16 1.394(6) . ?
C15 C17 1.508(6) . ?
C20 C21 1.334(8) . ?
C22 C23 1.389(7) . ?
C22 C27 1.396(7) . ?
C23 C24 1.375(7) . ?
C23 C28 1.492(8) . ?
C24 C25 1.349(8) . ?
C25 C26 1.422(8) . ?
C25 C29 1.517(8) . ?
C26 C27 1.369(8) . ?
C27 C30 1.497(8) . ?
C34 C39 1.383(5) . ?
C34 C35 1.387(5) . ?
C35 C36 1.390(5) . ?
C36 C37 1.376(6) . ?
C37 C38 1.395(6) . ?
C38 C39 1.384(6) . ?
C40 C41 1.517(5) . ?
C41 C46 1.371(5) . ?
C41 C42 1.379(6) . ?
C42 C43 1.378(7) . ?
C43 C44 1.374(7) . ?
C44 C45 1.382(6) . ?
C45 C46 1.393(5) . ?
C45 C47 1.493(5) . ?
C50 C51 1.331(5) . ?
C52 C57 1.382(5) . ?
C52 C53 1.395(6) . ?
C53 C54 1.377(6) . ?
C53 C58 1.483(6) . ?
C54 C55 1.388(7) . ?
C55 C56 1.380(7) . ?
C55 C59 1.524(6) . ?
C56 C57 1.400(5) . ?
C57 C60 1.484(6) . ?
C62 C67 1.364(6) . ?
C62 C63 1.373(6) . ?
C63 C64 1.390(6) . ?
C64 C65 1.327(8) . ?
C65 C66 1.404(8) . ?
C66 C67 1.391(7) . ?
C68 C69 1.384(6) . ?
C68 C73 1.395(5) . ?
C69 C70 1.375(6) . ?
C70 C71 1.351(7) . ?
C71 C72 1.378(7) . ?
C72 C73 1.382(6) . ?
C74 C79 1.354(6) . ?
C74 C75 1.361(6) . ?
C75 C76 1.380(7) . ?
C76 C77 1.335(8) . ?
C77 C78 1.362(8) . ?
C78 C79 1.381(7) . ?
C80 C81 1.373(6) . ?
C80 C85 1.392(5) . ?
C81 C82 1.403(6) . ?
C82 C83 1.365(8) . ?
C83 C84 1.368(7) . ?
C84 C85 1.395(6) . ?
C86 C91 1.375(5) . ?
C86 C87 1.394(5) . ?
C87 C88 1.374(6) . ?
C88 C89 1.370(7) . ?
C89 C90 1.368(7) . ?
C90 C91 1.388(6) . ?
C92 C97 1.378(5) . ?
C92 C93 1.384(5) . ?
C93 C94 1.384(6) . ?
C94 C95 1.371(6) . ?
C95 C96 1.370(6) . ?
C96 C97 1.384(5) . ?
P3 F1 1.454(7) . ?
P3 F3 1.490(4) 2_656 ?
P3 F3 1.490(4) . ?
P3 F4 1.555(8) . ?
P3 F2 1.577(4) 2_656 ?
P3 F2 1.577(4) . ?
P4 F10 1.6271 . ?
P4 F6 1.6273 . ?
P4 F8 1.6273 . ?
P4 F5 1.6273 . ?
P4 F9 1.6274 . ?
P4 F7 1.6276 . ?

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
C19 Au1 C49 176.65(17) . . ?
C2 Pd1 N34 85.95(12) . . ?
C2 Pd1 P1 92.02(10) . . ?
N34 Pd1 P1 169.66(8) . . ?
C2 Pd1 Cl1 171.68(10) . . ?
N34 Pd1 Cl1 91.93(7) . . ?
P1 Pd1 Cl1 91.46(3) . . ?
C33 Pd2 N3 84.89(12) . . ?
C33 Pd2 P2 94.90(9) . . ?
N3 Pd2 P2 178.91(8) . . ?
C33 Pd2 Cl2 173.93(9) . . ?
N3 Pd2 Cl2 89.06(8) . . ?
P2 Pd2 Cl2 91.14(3) . . ?
C68 P1 C62 104.39(19) . . ?
C68 P1 C74 102.66(18) . . ?
C62 P1 C74 105.33(18) . . ?
C68 P1 Pd1 115.19(13) . . ?
C62 P1 Pd1 114.95(14) . . ?
C74 P1 Pd1 113.03(14) . . ?
C86 P2 C92 104.98(17) . . ?
C86 P2 C80 102.62(16) . . ?
C92 P2 C80 105.13(16) . . ?
C86 P2 Pd2 117.12(11) . . ?
C92 P2 Pd2 111.39(12) . . ?
C80 P2 Pd2 114.40(13) . . ?
C2 N1 C5 108.8(3) . . ?
C2 N1 C10 126.6(3) . . ?
C5 N1 C10 123.1(3) . . ?
C2 N3 C4 108.8(3) . . ?
C2 N3 Pd2 121.9(2) . . ?
C4 N3 Pd2 129.0(2) . . ?
C19 N18 C20 110.7(4) . . ?
C19 N18 C17 123.8(3) . . ?
C20 N18 C17 125.4(4) . . ?
C19 N20 C21 110.1(4) . . ?
C19 N20 C22 123.9(3) . . ?
C21 N20 C22 126.0(4) . . ?
C33 N32 C35 108.5(3) . . ?
C33 N32 C40 126.5(3) . . ?
C35 N32 C40 123.4(3) . . ?
C33 N34 C34 107.8(3) . . ?
C33 N34 Pd1 121.5(2) . . ?
C34 N34 Pd1 129.2(2) . . ?
C49 N48 C50 110.9(3) . . ?
C49 N48 C47 124.0(3) . . ?
C50 N48 C47 125.1(3) . . ?
C49 N50 C51 110.9(3) . . ?
C49 N50 C52 123.6(3) . . ?
C51 N50 C52 125.5(3) . . ?
N3 C2 N1 108.5(3) . . ?
N3 C2 Pd1 122.7(2) . . ?
N1 C2 Pd1 128.8(2) . . ?
C5 C4 C9 121.2(3) . . ?
C5 C4 N3 107.5(3) . . ?
C9 C4 N3 131.2(3) . . ?
N1 C5 C4 106.3(3) . . ?
N1 C5 C6 131.7(3) . . ?
C4 C5 C6 122.0(3) . . ?
C7 C6 C5 116.3(3) . . ?
C6 C7 C8 122.4(3) . . ?
C9 C8 C7 121.1(3) . . ?
C8 C9 C4 117.0(3) . . ?
N1 C10 C11 111.8(3) . . ?
C12 C11 C16 119.8(4) . . ?
C12 C11 C10 120.0(3) . . ?
C16 C11 C10 120.3(4) . . ?
C11 C12 C13 119.9(4) . . ?
C14 C13 C12 119.9(5) . . ?
C13 C14 C15 121.1(4) . . ?
C14 C15 C16 118.9(4) . . ?
C14 C15 C17 123.2(4) . . ?
C16 C15 C17 117.9(4) . . ?
C11 C16 C15 120.5(4) . . ?
N18 C17 C15 113.8(4) . . ?
N18 C19 N20 105.1(3) . . ?
N18 C19 Au1 128.2(3) . . ?
N20 C19 Au1 126.5(3) . . ?
C21 C20 N18 106.7(4) . . ?
C20 C21 N20 107.4(4) . . ?
C23 C22 C27 122.4(5) . . ?
C23 C22 N20 119.2(5) . . ?
C27 C22 N20 118.3(5) . . ?
C24 C23 C22 117.5(5) . . ?
C24 C23 C28 120.8(5) . . ?
C22 C23 C28 121.7(5) . . ?
C25 C24 C23 122.9(5) . . ?
C24 C25 C26 118.4(5) . . ?
C24 C25 C29 122.4(6) . . ?
C26 C25 C29 119.2(6) . . ?
C27 C26 C25 121.2(6) . . ?
C26 C27 C22 117.6(6) . . ?
C26 C27 C30 119.9(6) . . ?
C22 C27 C30 122.5(6) . . ?
N34 C33 N32 109.5(3) . . ?
N34 C33 Pd2 121.3(2) . . ?
N32 C33 Pd2 129.1(2) . . ?
C39 C34 N34 131.3(3) . . ?
C39 C34 C35 120.3(3) . . ?
N34 C34 C35 108.4(3) . . ?
C34 C35 C36 122.7(3) . . ?
C34 C35 N32 105.7(3) . . ?
C36 C35 N32 131.6(4) . . ?
C37 C36 C35 116.7(4) . . ?
C36 C37 C38 121.0(4) . . ?
C39 C38 C37 121.9(4) . . ?
C38 C39 C34 117.4(4) . . ?
N32 C40 C41 110.6(3) . . ?
C46 C41 C42 119.2(4) . . ?
C46 C41 C40 119.8(3) . . ?
C42 C41 C40 121.0(3) . . ?
C43 C42 C41 119.3(4) . . ?
C44 C43 C42 121.2(5) . . ?
C43 C44 C45 120.3(4) . . ?
C44 C45 C46 117.7(4) . . ?
C44 C45 C47 122.9(4) . . ?
C46 C45 C47 119.4(4) . . ?
C41 C46 C45 122.1(4) . . ?
N48 C47 C45 112.8(3) . . ?
N50 C49 N48 104.5(3) . . ?
N50 C49 Au1 127.6(2) . . ?
N48 C49 Au1 127.7(3) . . ?
C51 C50 N48 106.8(3) . . ?
C50 C51 N50 107.0(3) . . ?
C57 C52 C53 124.1(3) . . ?
C57 C52 N50 118.2(3) . . ?
C53 C52 N50 117.7(3) . . ?
C54 C53 C52 116.7(4) . . ?
C54 C53 C58 120.9(4) . . ?
C52 C53 C58 122.4(4) . . ?
C53 C54 C55 121.8(5) . . ?
C56 C55 C54 119.4(4) . . ?
C56 C55 C59 118.7(5) . . ?
C54 C55 C59 121.8(5) . . ?
C55 C56 C57 121.3(4) . . ?
C52 C57 C56 116.6(4) . . ?
C52 C57 C60 122.2(3) . . ?
C56 C57 C60 121.1(4) . . ?
C67 C62 C63 119.5(4) . . ?
C67 C62 P1 121.8(3) . . ?
C63 C62 P1 118.6(3) . . ?
C62 C63 C64 120.7(5) . . ?
C65 C64 C63 120.2(5) . . ?
C64 C65 C66 120.4(5) . . ?
C67 C66 C65 119.0(5) . . ?
C62 C67 C66 120.2(5) . . ?
C69 C68 C73 118.5(4) . . ?
C69 C68 P1 123.4(3) . . ?
C73 C68 P1 117.9(3) . . ?
C70 C69 C68 120.6(4) . . ?
C71 C70 C69 120.6(5) . . ?
C70 C71 C72 120.3(4) . . ?
C71 C72 C73 120.1(4) . . ?
C72 C73 C68 119.9(4) . . ?
C79 C74 C75 118.4(4) . . ?
C79 C74 P1 120.3(3) . . ?
C75 C74 P1 121.3(4) . . ?
C74 C75 C76 121.6(5) . . ?
C77 C76 C75 119.9(6) . . ?
C76 C77 C78 119.0(5) . . ?
C77 C78 C79 121.4(6) . . ?
C74 C79 C78 119.5(5) . . ?
C81 C80 C85 120.1(4) . . ?
C81 C80 P2 120.4(3) . . ?
C85 C80 P2 119.4(3) . . ?
C80 C81 C82 119.9(4) . . ?
C83 C82 C81 119.6(5) . . ?
C82 C83 C84 120.8(4) . . ?
C83 C84 C85 120.3(4) . . ?
C80 C85 C84 119.1(4) . . ?
C91 C86 C87 118.6(4) . . ?
C91 C86 P2 123.7(3) . . ?
C87 C86 P2 117.7(3) . . ?
C88 C87 C86 120.7(4) . . ?
C89 C88 C87 119.9(4) . . ?
C90 C89 C88 120.4(4) . . ?
C89 C90 C91 119.9(4) . . ?
C86 C91 C90 120.5(4) . . ?
C97 C92 C93 118.7(3) . . ?
C97 C92 P2 119.4(3) . . ?
C93 C92 P2 121.9(3) . . ?
C94 C93 C92 120.6(4) . . ?
C95 C94 C93 120.4(4) . . ?
C94 C95 C96 119.2(4) . . ?
C95 C96 C97 120.9(4) . . ?
C92 C97 C96 120.3(4) . . ?
F1 P3 F3 93.7(3) . 2_656 ?
F1 P3 F3 93.7(3) . . ?
F3 P3 F3 172.5(6) 2_656 . ?
F1 P3 F4 180.0 . . ?
F3 P3 F4 86.3(3) 2_656 . ?
F3 P3 F4 86.3(3) . . ?
F1 P3 F2 91.2(2) . 2_656 ?
F3 P3 F2 91.9(3) 2_656 2_656 ?
F3 P3 F2 88.0(3) . 2_656 ?
F4 P3 F2 88.83(19) . 2_656 ?
F1 P3 F2 91.18(19) . . ?
F3 P3 F2 88.0(3) 2_656 . ?
F3 P3 F2 91.9(3) . . ?
F4 P3 F2 88.8(2) . . ?
F2 P3 F2 177.6(4) 2_656 . ?
F10 P4 F6 90.0 . . ?
F10 P4 F8 90.0 . . ?
F6 P4 F8 90.0 . . ?
F10 P4 F5 90.0 . . ?
F6 P4 F5 90.0 . . ?
F8 P4 F5 180.0(6) . . ?
F10 P4 F9 90.0 . . ?
F6 P4 F9 180.0 . . ?
F8 P4 F9 90.0 . . ?
F5 P4 F9 90.0 . . ?
F10 P4 F7 180.0 . . ?
F6 P4 F7 90.0 . . ?
F8 P4 F7 90.0 . . ?
F5 P4 F7 90.0 . . ?
F9 P4 F7 90.0 . . ?

_refine_diff_density_max         1.048
_refine_diff_density_min         -0.523
_refine_diff_density_rms         0.078



