# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_2_AMT908
_database_code_depnum_ccdc_archive 'CCDC 2040138'
loop_
_audit_author_name
_audit_author_address
'Antonio Martin Tello'
;CSIC  Universidad de Zaragoza
Spain
;
_audit_update_record             
;
2020-10-22 deposited with the CCDC.	2021-03-15 downloaded from the CCDC.
;

_vrf_PLAT910_2_AMT908            
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min). 20 Note
RESPONSE: These reflections are hidden by the beamstop.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C13 H9 F9 N O Pt, C16 H36 N'
_chemical_formula_sum            'C29 H45 F9 N2 O Pt'
_chemical_formula_weight         803.76

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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'

_cell_length_a                   8.06366(15)
_cell_length_b                   16.5756(3)
_cell_length_c                   12.1507(2)
_cell_angle_alpha                90
_cell_angle_beta                 103.5321(19)
_cell_angle_gamma                90
_cell_volume                     1578.97(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    10826
_cell_measurement_theta_min      4.5240
_cell_measurement_theta_max      29.2660

_exptl_crystal_description       block
_exptl_crystal_colour            'translucent colourless'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.691
_exptl_crystal_F_000             800
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.3900
_exptl_crystal_size_mid          0.3100
_exptl_crystal_size_min          0.1900
_exptl_absorpt_coefficient_mu    4.522
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.51304
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.0655
_diffrn_reflns_number            17746
_diffrn_reflns_av_unetI/netI     0.0486
_diffrn_reflns_av_R_equivalents  0.0374
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         4.529
_diffrn_reflns_theta_max         29.337
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.891
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.891
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.835
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_orient_matrix_UB_11      0.0166409000
_diffrn_orient_matrix_UB_12      0.0117367000
_diffrn_orient_matrix_UB_13      -0.0525383000
_diffrn_orient_matrix_UB_21      -0.0070520000
_diffrn_orient_matrix_UB_22      -0.0408365000
_diffrn_orient_matrix_UB_23      -0.0181057000
_diffrn_orient_matrix_UB_31      -0.0886456000
_diffrn_orient_matrix_UB_32      0.0054360000
_diffrn_orient_matrix_UB_33      -0.0227532000
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -45.00   53.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -15.9305   77.0000  -60.0000 98

#__ type_ start__ end____ width___ exp.time_
  2 omega  -11.00   87.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       18.1180   77.0000   60.0000 98

#__ type_ start__ end____ width___ exp.time_
  3 omega  -11.00   87.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       18.1180   77.0000 -180.0000 98

#__ type_ start__ end____ width___ exp.time_
  4 omega  -11.00   87.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       18.1180   77.0000 -150.0000 98

#__ type_ start__ end____ width___ exp.time_
  5 omega  -90.00  -44.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -15.9305 -179.0000  -60.0000 46

#__ type_ start__ end____ width___ exp.time_
  6 omega  -34.00   52.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -15.9305   57.0000  150.0000 86

;
_reflns_number_total             7229
_reflns_number_gt                6819
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.814
_reflns_Friedel_fraction_max     0.774
_reflns_Friedel_fraction_full    0.977

_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_structure_solution    shelxs
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0387P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 2924 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   -0.020(5)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         7229
_refine_ls_number_parameters     384
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0333
_refine_ls_R_factor_gt           0.0303
_refine_ls_wR_factor_ref         0.0710
_refine_ls_wR_factor_gt          0.0678
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.001
_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
Pt Pt 0.23087(2) 0.24992(3) 0.27126(2) 0.01572(7) Uani 1 1 d . . . . .
F1 F 0.2082(6) 0.1883(3) 0.0371(4) 0.0326(10) Uani 1 1 d . . . . .
F2 F 0.1264(6) 0.1027(3) 0.1452(4) 0.0313(10) Uani 1 1 d . . . . .
F3 F -0.0363(5) 0.2018(3) 0.0768(3) 0.0281(9) Uani 1 1 d . . . . .
F4 F 0.4524(6) 0.3828(3) 0.2448(4) 0.0313(10) Uani 1 1 d . . . . .
F5 F 0.2536(6) 0.3596(3) 0.0980(4) 0.0357(11) Uani 1 1 d . . . . .
F6 F 0.4755(5) 0.2828(3) 0.1391(4) 0.0315(10) Uani 1 1 d . . . . .
F7 F 0.2920(6) 0.3919(3) 0.4197(4) 0.0325(11) Uani 1 1 d . . . . .
F8 F 0.5011(5) 0.3074(3) 0.4596(4) 0.0298(10) Uani 1 1 d . . . . .
F9 F 0.2687(6) 0.2844(3) 0.5113(4) 0.0384(12) Uani 1 1 d . . . . .
N1 N 0.0815(7) 0.1754(3) 0.3537(5) 0.0170(11) Uani 1 1 d . . . . .
O O 0.4191(6) 0.1019(3) 0.3661(5) 0.0258(12) Uani 1 1 d . . . . .
H1 H 0.380(11) 0.151(5) 0.324(8) 0.04(3) Uiso 1 1 d . . . . .
C1 C 0.1312(9) 0.1840(4) 0.1259(6) 0.0195(14) Uani 1 1 d . . . . .
C2 C 0.3599(9) 0.3223(4) 0.1866(6) 0.0229(15) Uani 1 1 d . . . . .
C3 C 0.3265(8) 0.3110(4) 0.4202(6) 0.0179(13) Uani 1 1 d . . . . .
C4 C -0.0733(9) 0.2047(4) 0.3545(6) 0.0167(14) Uani 1 1 d . . . . .
C5 C -0.1922(9) 0.1614(4) 0.4003(6) 0.0224(15) Uani 1 1 d . . . . .
H5 H -0.3014 0.1835 0.3988 0.027 Uiso 1 1 calc R U . . .
C6 C -0.1486(9) 0.0881(4) 0.4461(6) 0.0236(15) Uani 1 1 d . . . . .
H6 H -0.2281 0.0587 0.4769 0.028 Uiso 1 1 calc R U . . .
C7 C 0.0146(9) 0.0541(4) 0.4491(6) 0.0195(14) Uani 1 1 d . . . . .
C8 C 0.0622(10) -0.0210(4) 0.5006(6) 0.0272(16) Uani 1 1 d . . . . .
H8 H -0.0158 -0.0507 0.5326 0.033 Uiso 1 1 calc R U . . .
C9 C 0.2202(10) -0.0509(4) 0.5043(6) 0.0259(16) Uani 1 1 d . . . . .
H9 H 0.2529 -0.1015 0.5393 0.031 Uiso 1 1 calc R U . . .
C10 C 0.3353(10) -0.0074(4) 0.4569(6) 0.0231(15) Uani 1 1 d . . . . .
H10 H 0.4449 -0.0294 0.4595 0.028 Uiso 1 1 calc R U . . .
C11 C 0.2929(9) 0.0661(5) 0.4067(6) 0.0207(15) Uani 1 1 d . . . . .
C12 C 0.1294(9) 0.1006(4) 0.4005(6) 0.0185(13) Uani 1 1 d . . . . .
C13 C -0.1229(10) 0.2866(4) 0.3062(7) 0.0239(16) Uani 1 1 d . . . . .
H13A H -0.2354 0.3009 0.3180 0.036 Uiso 1 1 calc R U . . .
H13B H -0.1272 0.2863 0.2249 0.036 Uiso 1 1 calc R U . . .
H13C H -0.0385 0.3263 0.3440 0.036 Uiso 1 1 calc R U . . .
N2 N 0.6915(7) 0.3753(3) 0.8956(5) 0.0196(12) Uani 1 1 d . . . . .
C14 C 0.7824(9) 0.3912(4) 1.0179(6) 0.0212(14) Uani 1 1 d . . . . .
H14A H 0.6991 0.3842 1.0655 0.025 Uiso 1 1 calc R U . . .
H14B H 0.8718 0.3495 1.0413 0.025 Uiso 1 1 calc R U . . .
C15 C 0.8651(10) 0.4733(4) 1.0433(6) 0.0259(16) Uani 1 1 d . . . . .
H15A H 0.7782 0.5161 1.0205 0.031 Uiso 1 1 calc R U . . .
H15B H 0.9534 0.4807 0.9997 0.031 Uiso 1 1 calc R U . . .
C16 C 0.9457(11) 0.4799(4) 1.1693(6) 0.0293(17) Uani 1 1 d . . . . .
H16A H 0.8557 0.4746 1.2120 0.035 Uiso 1 1 calc R U . . .
H16B H 1.0274 0.4350 1.1921 0.035 Uiso 1 1 calc R U . . .
C17 C 1.0381(15) 0.5595(6) 1.1994(8) 0.055(3) Uani 1 1 d . . . . .
H17A H 1.0881 0.5613 1.2810 0.082 Uiso 1 1 calc R U . . .
H17B H 0.9572 0.6041 1.1782 0.082 Uiso 1 1 calc R U . . .
H17C H 1.1288 0.5645 1.1584 0.082 Uiso 1 1 calc R U . . .
C18 C 0.6140(9) 0.2915(4) 0.8952(6) 0.0221(15) Uani 1 1 d . . . . .
H18A H 0.7037 0.2546 0.9367 0.027 Uiso 1 1 calc R U . . .
H18B H 0.5236 0.2940 0.9379 0.027 Uiso 1 1 calc R U . . .
C19 C 0.5384(8) 0.2551(7) 0.7805(5) 0.0253(14) Uani 1 1 d . . . . .
H19A H 0.6263 0.2512 0.7360 0.030 Uiso 1 1 calc R U . . .
H19B H 0.4440 0.2893 0.7384 0.030 Uiso 1 1 calc R U . . .
C20 C 0.4708(11) 0.1702(5) 0.7994(7) 0.0318(18) Uani 1 1 d . . . . .
H20A H 0.5648 0.1380 0.8463 0.038 Uiso 1 1 calc R U . . .
H20B H 0.3801 0.1753 0.8416 0.038 Uiso 1 1 calc R U . . .
C21 C 0.4002(14) 0.1259(6) 0.6896(8) 0.051(3) Uani 1 1 d . . . . .
H21A H 0.3591 0.0726 0.7060 0.077 Uiso 1 1 calc R U . . .
H21B H 0.4901 0.1196 0.6482 0.077 Uiso 1 1 calc R U . . .
H21C H 0.3055 0.1569 0.6434 0.077 Uiso 1 1 calc R U . . .
C22 C 0.5555(9) 0.4385(4) 0.8506(6) 0.0230(15) Uani 1 1 d . . . . .
H22A H 0.6127 0.4910 0.8473 0.028 Uiso 1 1 calc R U . . .
H22B H 0.4970 0.4237 0.7722 0.028 Uiso 1 1 calc R U . . .
C23 C 0.4213(9) 0.4495(5) 0.9190(7) 0.0274(17) Uani 1 1 d . . . . .
H23A H 0.4780 0.4616 0.9987 0.033 Uiso 1 1 calc R U . . .
H23B H 0.3560 0.3988 0.9177 0.033 Uiso 1 1 calc R U . . .
C24 C 0.2999(10) 0.5178(5) 0.8706(7) 0.0323(18) Uani 1 1 d . . . . .
H24A H 0.2475 0.5059 0.7902 0.039 Uiso 1 1 calc R U . . .
H24B H 0.2072 0.5195 0.9115 0.039 Uiso 1 1 calc R U . . .
C25 C 0.3832(10) 0.6006(5) 0.8782(7) 0.0294(17) Uani 1 1 d . . . . .
H25A H 0.2973 0.6411 0.8456 0.044 Uiso 1 1 calc R U . . .
H25B H 0.4732 0.6002 0.8362 0.044 Uiso 1 1 calc R U . . .
H25C H 0.4329 0.6137 0.9577 0.044 Uiso 1 1 calc R U . . .
C26 C 0.8153(9) 0.3793(4) 0.8185(6) 0.0214(14) Uani 1 1 d . . . . .
H26A H 0.7510 0.3685 0.7399 0.026 Uiso 1 1 calc R U . . .
H26B H 0.8602 0.4350 0.8205 0.026 Uiso 1 1 calc R U . . .
C27 C 0.9648(9) 0.3218(5) 0.8467(6) 0.0258(16) Uani 1 1 d . . . . .
H27A H 0.9241 0.2674 0.8615 0.031 Uiso 1 1 calc R U . . .
H27B H 1.0465 0.3403 0.9162 0.031 Uiso 1 1 calc R U . . .
C28 C 1.0543(10) 0.3176(5) 0.7490(7) 0.0304(17) Uani 1 1 d . . . . .
H28A H 1.0711 0.3731 0.7236 0.036 Uiso 1 1 calc R U . . .
H28B H 1.1684 0.2931 0.7769 0.036 Uiso 1 1 calc R U . . .
C29 C 0.9565(10) 0.2689(5) 0.6478(6) 0.032(2) Uani 1 1 d . . . . .
H29A H 1.0205 0.2686 0.5885 0.047 Uiso 1 1 calc R U . . .
H29B H 0.8444 0.2935 0.6183 0.047 Uiso 1 1 calc R U . . .
H29C H 0.9418 0.2134 0.6716 0.047 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
Pt C2 2.020(6) . ?
Pt C3 2.060(7) . ?
Pt C1 2.072(7) . ?
Pt N1 2.132(5) . ?
Pt H1 2.05(9) . ?
F1 C1 1.367(8) . ?
F2 C1 1.371(8) . ?
F3 C1 1.375(8) . ?
F4 C2 1.347(8) . ?
F5 C2 1.358(8) . ?
F6 C2 1.373(8) . ?
F7 C3 1.370(8) . ?
F8 C3 1.378(7) . ?
F9 C3 1.370(8) . ?
N1 C4 1.342(9) . ?
N1 C12 1.380(8) . ?
O C11 1.366(9) . ?
O H1 0.97(9) . ?
C4 C5 1.412(9) . ?
C4 C13 1.496(9) . ?
C5 C6 1.347(10) . ?
C5 H5 0.9500 . ?
C6 C7 1.424(10) . ?
C6 H6 0.9500 . ?
C7 C8 1.406(9) . ?
C7 C12 1.434(9) . ?
C8 C9 1.357(10) . ?
C8 H8 0.9500 . ?
C9 C10 1.401(10) . ?
C9 H9 0.9500 . ?
C10 C11 1.370(10) . ?
C10 H10 0.9500 . ?
C11 C12 1.423(10) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
N2 C14 1.519(9) . ?
N2 C26 1.522(8) . ?
N2 C22 1.523(8) . ?
N2 C18 1.523(8) . ?
C14 C15 1.516(10) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.520(10) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.518(11) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.510(10) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.546(13) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.512(12) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.521(10) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.523(10) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.520(11) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.512(10) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.529(10) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.526(11) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 Pt C3 91.4(3) . . ?
C2 Pt C1 91.3(3) . . ?
C3 Pt C1 177.2(3) . . ?
C2 Pt N1 176.7(3) . . ?
C3 Pt N1 90.5(2) . . ?
C1 Pt N1 86.9(2) . . ?
C2 Pt H1 108(3) . . ?
C3 Pt H1 93(2) . . ?
C1 Pt H1 86(2) . . ?
N1 Pt H1 75(3) . . ?
C4 N1 C12 119.6(6) . . ?
C4 N1 Pt 115.0(4) . . ?
C12 N1 Pt 125.4(4) . . ?
C11 O H1 112(5) . . ?
F1 C1 F2 102.8(5) . . ?
F1 C1 F3 103.1(5) . . ?
F2 C1 F3 102.8(5) . . ?
F1 C1 Pt 119.2(5) . . ?
F2 C1 Pt 113.2(4) . . ?
F3 C1 Pt 113.8(4) . . ?
F4 C2 F5 104.3(5) . . ?
F4 C2 F6 103.2(5) . . ?
F5 C2 F6 104.4(5) . . ?
F4 C2 Pt 117.6(5) . . ?
F5 C2 Pt 111.7(5) . . ?
F6 C2 Pt 114.3(4) . . ?
F7 C3 F9 102.2(5) . . ?
F7 C3 F8 103.5(5) . . ?
F9 C3 F8 102.6(5) . . ?
F7 C3 Pt 116.3(5) . . ?
F9 C3 Pt 115.0(4) . . ?
F8 C3 Pt 115.2(4) . . ?
N1 C4 C5 122.5(6) . . ?
N1 C4 C13 119.3(6) . . ?
C5 C4 C13 118.2(7) . . ?
C6 C5 C4 119.0(7) . . ?
C6 C5 H5 120.5 . . ?
C4 C5 H5 120.5 . . ?
C5 C6 C7 121.2(6) . . ?
C5 C6 H6 119.4 . . ?
C7 C6 H6 119.4 . . ?
C8 C7 C6 121.1(6) . . ?
C8 C7 C12 121.6(6) . . ?
C6 C7 C12 117.2(6) . . ?
C9 C8 C7 119.6(7) . . ?
C9 C8 H8 120.2 . . ?
C7 C8 H8 120.2 . . ?
C8 C9 C10 120.4(7) . . ?
C8 C9 H9 119.8 . . ?
C10 C9 H9 119.8 . . ?
C11 C10 C9 121.4(7) . . ?
C11 C10 H10 119.3 . . ?
C9 C10 H10 119.3 . . ?
O C11 C10 114.7(6) . . ?
O C11 C12 124.5(7) . . ?
C10 C11 C12 120.8(7) . . ?
N1 C12 C11 123.3(6) . . ?
N1 C12 C7 120.5(6) . . ?
C11 C12 C7 116.2(6) . . ?
C4 C13 H13A 109.5 . . ?
C4 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C4 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C14 N2 C26 111.0(5) . . ?
C14 N2 C22 112.0(5) . . ?
C26 N2 C22 105.7(5) . . ?
C14 N2 C18 105.3(5) . . ?
C26 N2 C18 111.4(5) . . ?
C22 N2 C18 111.5(5) . . ?
C15 C14 N2 116.3(6) . . ?
C15 C14 H14A 108.2 . . ?
N2 C14 H14A 108.2 . . ?
C15 C14 H14B 108.2 . . ?
N2 C14 H14B 108.2 . . ?
H14A C14 H14B 107.4 . . ?
C14 C15 C16 109.5(6) . . ?
C14 C15 H15A 109.8 . . ?
C16 C15 H15A 109.8 . . ?
C14 C15 H15B 109.8 . . ?
C16 C15 H15B 109.8 . . ?
H15A C15 H15B 108.2 . . ?
C17 C16 C15 112.0(7) . . ?
C17 C16 H16A 109.2 . . ?
C15 C16 H16A 109.2 . . ?
C17 C16 H16B 109.2 . . ?
C15 C16 H16B 109.2 . . ?
H16A C16 H16B 107.9 . . ?
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 . . ?
C19 C18 N2 116.4(6) . . ?
C19 C18 H18A 108.2 . . ?
N2 C18 H18A 108.2 . . ?
C19 C18 H18B 108.2 . . ?
N2 C18 H18B 108.2 . . ?
H18A C18 H18B 107.3 . . ?
C18 C19 C20 107.9(6) . . ?
C18 C19 H19A 110.1 . . ?
C20 C19 H19A 110.1 . . ?
C18 C19 H19B 110.1 . . ?
C20 C19 H19B 110.1 . . ?
H19A C19 H19B 108.4 . . ?
C21 C20 C19 112.6(7) . . ?
C21 C20 H20A 109.1 . . ?
C19 C20 H20A 109.1 . . ?
C21 C20 H20B 109.1 . . ?
C19 C20 H20B 109.1 . . ?
H20A C20 H20B 107.8 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 N2 115.5(6) . . ?
C23 C22 H22A 108.4 . . ?
N2 C22 H22A 108.4 . . ?
C23 C22 H22B 108.4 . . ?
N2 C22 H22B 108.4 . . ?
H22A C22 H22B 107.5 . . ?
C22 C23 C24 110.7(6) . . ?
C22 C23 H23A 109.5 . . ?
C24 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C24 C23 H23B 109.5 . . ?
H23A C23 H23B 108.1 . . ?
C25 C24 C23 114.4(7) . . ?
C25 C24 H24A 108.7 . . ?
C23 C24 H24A 108.7 . . ?
C25 C24 H24B 108.7 . . ?
C23 C24 H24B 108.7 . . ?
H24A C24 H24B 107.6 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C26 N2 115.8(6) . . ?
C27 C26 H26A 108.3 . . ?
N2 C26 H26A 108.3 . . ?
C27 C26 H26B 108.3 . . ?
N2 C26 H26B 108.3 . . ?
H26A C26 H26B 107.4 . . ?
C26 C27 C28 110.4(6) . . ?
C26 C27 H27A 109.6 . . ?
C28 C27 H27A 109.6 . . ?
C26 C27 H27B 109.6 . . ?
C28 C27 H27B 109.6 . . ?
H27A C27 H27B 108.1 . . ?
C29 C28 C27 113.6(6) . . ?
C29 C28 H28A 108.8 . . ?
C27 C28 H28A 108.8 . . ?
C29 C28 H28B 108.8 . . ?
C27 C28 H28B 108.8 . . ?
H28A C28 H28B 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 . . ?

_refine_diff_density_max         2.471
_refine_diff_density_min         -1.207
_refine_diff_density_rms         0.122

_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_3OEt2_AMT863
_database_code_depnum_ccdc_archive 'CCDC 2040139'
loop_
_audit_author_name
_audit_author_address
'Antonio Martin Tello'
;CSIC  Universidad de Zaragoza
Spain
;
_audit_update_record             
;
2020-10-22 deposited with the CCDC.	2021-03-15 downloaded from the CCDC.
;

_vrf_PLAT910_3.OEt2_AMT863       
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min). 17 Note
RESPONSE: These reflections are hidden by the beamstop.
;



_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C12 H7 Au F9 N O, C4 H10 O'
_chemical_formula_sum            'C16 H17 Au F9 N O2'
_chemical_formula_weight         623.27

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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/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                   13.6093(5)
_cell_length_b                   10.2974(3)
_cell_length_c                   14.3695(4)
_cell_angle_alpha                90
_cell_angle_beta                 98.813(3)
_cell_angle_gamma                90
_cell_volume                     1989.98(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    8530
_cell_measurement_theta_min      4.2980
_cell_measurement_theta_max      29.5370

_exptl_crystal_description       plate
_exptl_crystal_colour            'translucent light colourless'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.080
_exptl_crystal_F_000             1184
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.3900
_exptl_crystal_size_mid          0.3300
_exptl_crystal_size_min          0.0900
_exptl_absorpt_coefficient_mu    7.486
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.29974
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;


_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.0655
_diffrn_reflns_number            19835
_diffrn_reflns_av_unetI/netI     0.0386
_diffrn_reflns_av_R_equivalents  0.0412
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         4.210
_diffrn_reflns_theta_max         29.728
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.915
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.915
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.915
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_orient_matrix_UB_11      0.0510802000
_diffrn_orient_matrix_UB_12      0.0155784000
_diffrn_orient_matrix_UB_13      0.0130017000
_diffrn_orient_matrix_UB_21      -0.0057628000
_diffrn_orient_matrix_UB_22      0.0538965000
_diffrn_orient_matrix_UB_23      -0.0310935000
_diffrn_orient_matrix_UB_31      -0.0119379000
_diffrn_orient_matrix_UB_32      0.0400178000
_diffrn_orient_matrix_UB_33      0.0368004000
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega -104.00  -39.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -22.1803  179.0000    0.0000 65

#__ type_ start__ end____ width___ exp.time_
  2 omega  -92.00  -31.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -22.1803  -37.0000  150.0000 61

#__ type_ start__ end____ width___ exp.time_
  3 omega  -98.00  -34.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -22.1803 -179.0000  150.0000 64

#__ type_ start__ end____ width___ exp.time_
  4 omega   35.00  100.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       24.3678  179.0000   90.0000 65

#__ type_ start__ end____ width___ exp.time_
  5 omega    1.00   95.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       24.3678   57.0000   60.0000 94

#__ type_ start__ end____ width___ exp.time_
  6 omega    1.00   74.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       24.3678   57.0000  150.0000 73

#__ type_ start__ end____ width___ exp.time_
  7 omega   -9.00   97.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       24.3678   77.0000  -90.0000 106

;

_reflns_number_total             5175
_reflns_number_gt                4431
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;

_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0240P)²+1.6822P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5175
_refine_ls_number_parameters     268
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0373
_refine_ls_R_factor_gt           0.0285
_refine_ls_wR_factor_ref         0.0620
_refine_ls_wR_factor_gt          0.0575
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.001
_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
Au Au 0.29153(2) 0.87930(2) 0.23991(2) 0.01931(5) Uani 1 1 d . . . . .
F1 F 0.17124(19) 0.6930(2) 0.3115(2) 0.0469(7) Uani 1 1 d . . . . .
F2 F 0.08583(18) 0.8417(3) 0.2321(2) 0.0491(7) Uani 1 1 d . . . . .
F3 F 0.1544(2) 0.8786(3) 0.3720(2) 0.0476(7) Uani 1 1 d . . . . .
F4 F 0.2609(2) 0.8097(3) 0.04577(17) 0.0461(7) Uani 1 1 d . . . . .
F5 F 0.1765(2) 0.6835(3) 0.1180(2) 0.0561(8) Uani 1 1 d . . . . .
F6 F 0.3344(2) 0.6596(3) 0.1306(2) 0.0542(8) Uani 1 1 d . . . . .
F7 F 0.33762(17) 0.9635(2) 0.43658(15) 0.0296(5) Uani 1 1 d . . . . .
F8 F 0.41230(17) 1.0773(2) 0.34410(16) 0.0330(5) Uani 1 1 d . . . . .
F9 F 0.25721(19) 1.1086(2) 0.34803(18) 0.0361(6) Uani 1 1 d . . . . .
N N 0.4231(2) 0.9292(3) 0.1875(2) 0.0196(6) Uani 1 1 d . . . . .
O1 O 0.2667(2) 1.0943(3) 0.1329(2) 0.0278(6) Uani 1 1 d . . . . .
H1 H 0.223(4) 1.134(4) 0.107(4) 0.042(15) Uiso 1 1 d . . . . .
C1 C 0.1694(3) 0.8205(4) 0.2927(3) 0.0292(9) Uani 1 1 d . . . . .
C2 C 0.2625(3) 0.7491(4) 0.1290(3) 0.0289(9) Uani 1 1 d . . . . .
C3 C 0.3254(3) 1.0126(4) 0.3487(3) 0.0245(8) Uani 1 1 d . . . . .
C4 C 0.5005(3) 0.8494(4) 0.2117(3) 0.0242(8) Uani 1 1 d . . . . .
H4A H 0.4901 0.7710 0.2436 0.029 Uiso 1 1 calc R U . . .
C5 C 0.5956(3) 0.8761(3) 0.1921(3) 0.0273(9) Uani 1 1 d . . . . .
H5A H 0.6485 0.8166 0.2102 0.033 Uiso 1 1 calc R U . . .
C6 C 0.6118(3) 0.9872(4) 0.1473(3) 0.0277(9) Uani 1 1 d . . . . .
H6A H 0.6768 1.0077 0.1355 0.033 Uiso 1 1 calc R U . . .
C7 C 0.5327(3) 1.0730(4) 0.1181(3) 0.0228(8) Uani 1 1 d . . . . .
C8 C 0.5463(3) 1.1903(4) 0.0698(3) 0.0259(8) Uani 1 1 d . . . . .
H8A H 0.6103 1.2131 0.0564 0.031 Uiso 1 1 calc R U . . .
C9 C 0.4672(3) 1.2701(4) 0.0428(3) 0.0301(9) Uani 1 1 d . . . . .
H9A H 0.4766 1.3482 0.0101 0.036 Uiso 1 1 calc R U . . .
C10 C 0.3719(3) 1.2389(4) 0.0623(3) 0.0273(9) Uani 1 1 d . . . . .
H10A H 0.3178 1.2958 0.0425 0.033 Uiso 1 1 calc R U . . .
C11 C 0.3563(3) 1.1267(3) 0.1096(3) 0.0223(8) Uani 1 1 d . . . . .
C12 C 0.4371(3) 1.0409(3) 0.1397(2) 0.0199(7) Uani 1 1 d . . . . .
O2 O 0.1205(2) 1.2352(3) 0.0428(2) 0.0330(7) Uani 1 1 d . . . . .
C13 C 0.0723(3) 1.1958(5) -0.0472(3) 0.0416(11) Uani 1 1 d . . . . .
H13A H 0.0851 1.2600 -0.0952 0.050 Uiso 1 1 calc R U . . .
H13B H -0.0004 1.1912 -0.0473 0.050 Uiso 1 1 calc R U . . .
C14 C 0.1101(4) 1.0664(6) -0.0705(4) 0.0627(16) Uani 1 1 d . . . . .
H14A H 0.0755 1.0383 -0.1321 0.094 Uiso 1 1 calc R U . . .
H14B H 0.0982 1.0034 -0.0224 0.094 Uiso 1 1 calc R U . . .
H14C H 0.1817 1.0721 -0.0725 0.094 Uiso 1 1 calc R U . . .
C15 C 0.0872(3) 1.3580(4) 0.0720(4) 0.0411(11) Uani 1 1 d . . . . .
H15A H 0.0139 1.3576 0.0673 0.049 Uiso 1 1 calc R U . . .
H15B H 0.1061 1.4274 0.0305 0.049 Uiso 1 1 calc R U . . .
C16 C 0.1334(4) 1.3835(4) 0.1711(4) 0.0511(14) Uani 1 1 d . . . . .
H16A H 0.1035 1.4614 0.1943 0.077 Uiso 1 1 calc R U . . .
H16B H 0.2050 1.3970 0.1738 0.077 Uiso 1 1 calc R U . . .
H16C H 0.1220 1.3090 0.2105 0.077 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
Au C1 2.023(4) . ?
Au C2 2.074(4) . ?
Au C3 2.079(4) . ?
Au N 2.109(3) . ?
F1 C1 1.340(5) . ?
F2 C1 1.340(5) . ?
F3 C1 1.329(5) . ?
F4 C2 1.347(5) . ?
F5 C2 1.340(4) . ?
F6 C2 1.341(5) . ?
F7 C3 1.347(4) . ?
F8 C3 1.368(4) . ?
F9 C3 1.355(4) . ?
N C4 1.340(5) . ?
N C12 1.367(4) . ?
O1 C11 1.355(5) . ?
O1 H1 0.77(5) . ?
C4 C5 1.393(5) . ?
C4 H4A 0.9500 . ?
C5 C6 1.348(5) . ?
C5 H5A 0.9500 . ?
C6 C7 1.406(5) . ?
C6 H6A 0.9500 . ?
C7 C8 1.419(5) . ?
C7 C12 1.422(5) . ?
C8 C9 1.362(5) . ?
C8 H8A 0.9500 . ?
C9 C10 1.405(5) . ?
C9 H9A 0.9500 . ?
C10 C11 1.373(5) . ?
C10 H10A 0.9500 . ?
C11 C12 1.426(5) . ?
O2 C13 1.418(5) . ?
O2 C15 1.428(5) . ?
C13 C14 1.485(7) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.489(7) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Au C2 91.39(16) . . ?
C1 Au C3 90.90(16) . . ?
C2 Au C3 177.71(16) . . ?
C1 Au N 176.38(14) . . ?
C2 Au N 87.44(14) . . ?
C3 Au N 90.29(14) . . ?
C4 N C12 118.8(3) . . ?
C4 N Au 115.8(2) . . ?
C12 N Au 125.1(2) . . ?
C11 O1 H1 114(4) . . ?
F3 C1 F2 104.9(3) . . ?
F3 C1 F1 105.6(3) . . ?
F2 C1 F1 106.2(3) . . ?
F3 C1 Au 115.4(3) . . ?
F2 C1 Au 111.8(3) . . ?
F1 C1 Au 112.2(3) . . ?
F5 C2 F6 106.1(3) . . ?
F5 C2 F4 103.5(3) . . ?
F6 C2 F4 104.3(3) . . ?
F5 C2 Au 118.5(3) . . ?
F6 C2 Au 112.3(3) . . ?
F4 C2 Au 111.0(3) . . ?
F7 C3 F9 105.5(3) . . ?
F7 C3 F8 104.2(3) . . ?
F9 C3 F8 103.9(3) . . ?
F7 C3 Au 116.0(2) . . ?
F9 C3 Au 113.8(2) . . ?
F8 C3 Au 112.2(2) . . ?
N C4 C5 123.0(4) . . ?
N C4 H4A 118.5 . . ?
C5 C4 H4A 118.5 . . ?
C6 C5 C4 119.3(4) . . ?
C6 C5 H5A 120.4 . . ?
C4 C5 H5A 120.4 . . ?
C5 C6 C7 120.2(4) . . ?
C5 C6 H6A 119.9 . . ?
C7 C6 H6A 119.9 . . ?
C6 C7 C8 122.0(3) . . ?
C6 C7 C12 118.2(3) . . ?
C8 C7 C12 119.8(3) . . ?
C9 C8 C7 119.7(4) . . ?
C9 C8 H8A 120.1 . . ?
C7 C8 H8A 120.1 . . ?
C8 C9 C10 121.2(4) . . ?
C8 C9 H9A 119.4 . . ?
C10 C9 H9A 119.4 . . ?
C11 C10 C9 120.6(4) . . ?
C11 C10 H10A 119.7 . . ?
C9 C10 H10A 119.7 . . ?
O1 C11 C10 122.9(3) . . ?
O1 C11 C12 117.0(3) . . ?
C10 C11 C12 120.0(4) . . ?
N C12 C7 120.6(3) . . ?
N C12 C11 120.9(3) . . ?
C7 C12 C11 118.6(3) . . ?
C13 O2 C15 113.5(3) . . ?
O2 C13 C14 109.5(4) . . ?
O2 C13 H13A 109.8 . . ?
C14 C13 H13A 109.8 . . ?
O2 C13 H13B 109.8 . . ?
C14 C13 H13B 109.8 . . ?
H13A C13 H13B 108.2 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O2 C15 C16 109.4(4) . . ?
O2 C15 H15A 109.8 . . ?
C16 C15 H15A 109.8 . . ?
O2 C15 H15B 109.8 . . ?
C16 C15 H15B 109.8 . . ?
H15A C15 H15B 108.2 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?

_refine_diff_density_max         1.917
_refine_diff_density_min         -1.194
_refine_diff_density_rms         0.144

_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_6_AMT1222
_database_code_depnum_ccdc_archive 'CCDC 2040142'
loop_
_audit_author_name
_audit_author_address
'Antonio Martin Tello'
;CSIC  Universidad de Zaragoza
Spain
;
_audit_update_record             
;
2020-10-22 deposited with the CCDC.	2021-03-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C13 H9 Au F9 N'
_chemical_formula_sum            'C13 H9 Au F9 N'
_chemical_formula_weight         547.18

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'
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/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                   11.52074(16)
_cell_length_b                   15.3869(2)
_cell_length_c                   8.23755(13)
_cell_angle_alpha                90
_cell_angle_beta                 96.5705(13)
_cell_angle_gamma                90
_cell_volume                     1450.67(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    17893
_cell_measurement_theta_min      3.1770
_cell_measurement_theta_max      28.3740

_exptl_crystal_description       prism
_exptl_crystal_colour            'translucent colourless'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.505
_exptl_crystal_F_000             1016
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.390
_exptl_crystal_size_mid          0.330
_exptl_crystal_size_min          0.280
_exptl_absorpt_coefficient_mu    10.240
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.56187
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.44a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.0655
_diffrn_reflns_number            27537
_diffrn_reflns_av_unetI/netI     0.0209
_diffrn_reflns_av_R_equivalents  0.0341
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         2.819
_diffrn_reflns_theta_max         28.447
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.917
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.917
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.917
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             3341
_reflns_number_gt                3086
_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       'CrysAlisPro 1.171.39.44a (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.44a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.44a (Rigaku OD, 2018)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0159P)²+2.2805P] 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         3341
_refine_ls_number_parameters     218
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0235
_refine_ls_R_factor_gt           0.0204
_refine_ls_wR_factor_ref         0.0413
_refine_ls_wR_factor_gt          0.0403
_refine_ls_goodness_of_fit_ref   1.123
_refine_ls_restrained_S_all      1.123
_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
Au Au 0.20529(2) 0.03474(2) 0.19042(2) 0.01215(5) Uani 1 1 d . . . . .
F1 F 0.10403(17) 0.09654(14) 0.4742(2) 0.0284(5) Uani 1 1 d . . . . .
F2 F 0.2026(2) -0.02059(13) 0.5256(2) 0.0335(5) Uani 1 1 d . . . . .
F3 F 0.29222(17) 0.10106(13) 0.5140(2) 0.0258(4) Uani 1 1 d . . . . .
F4 F 0.28961(16) 0.18948(12) 0.0704(2) 0.0227(4) Uani 1 1 d . . . . .
F5 F 0.10051(16) 0.18781(12) 0.0508(2) 0.0224(4) Uani 1 1 d . . . . .
F6 F 0.20163(17) 0.21511(12) 0.2800(2) 0.0229(4) Uani 1 1 d . . . . .
F7 F 0.28392(18) -0.03876(13) -0.1027(2) 0.0273(5) Uani 1 1 d . . . . .
F8 F 0.09647(18) -0.03673(13) -0.1092(2) 0.0290(5) Uani 1 1 d . . . . .
F9 F 0.1888(2) 0.07858(13) -0.1622(2) 0.0284(5) Uani 1 1 d . . . . .
N N 0.2141(2) -0.10140(16) 0.2221(3) 0.0135(5) Uani 1 1 d . . . . .
C1 C 0.2015(3) 0.0549(2) 0.4399(4) 0.0182(7) Uani 1 1 d . . . . .
C2 C 0.1983(3) 0.1645(2) 0.1466(4) 0.0164(6) Uani 1 1 d . . . . .
C3 C 0.1948(3) 0.0104(2) -0.0609(4) 0.0163(6) Uani 1 1 d . . . . .
C4 C 0.1100(3) -0.1363(2) 0.2345(4) 0.0185(7) Uani 1 1 d . . . . .
H4 H 0.047250 -0.098866 0.253016 0.022 Uiso 1 1 calc R U . . .
C5 C 0.0888(3) -0.2252(2) 0.2217(4) 0.0212(7) Uani 1 1 d . . . . .
H5 H 0.013841 -0.248118 0.234634 0.025 Uiso 1 1 calc R U . . .
C6 C 0.1773(3) -0.2786(2) 0.1903(4) 0.0215(7) Uani 1 1 d . . . . .
H6 H 0.163379 -0.339113 0.175459 0.026 Uiso 1 1 calc R U . . .
C7 C 0.2895(3) -0.2448(2) 0.1795(4) 0.0182(7) Uani 1 1 d . . . . .
C8 C 0.3829(3) -0.2994(2) 0.1452(4) 0.0254(8) Uani 1 1 d . . . . .
H8 H 0.369634 -0.359636 0.125702 0.030 Uiso 1 1 calc R U . . .
C9 C 0.4910(3) -0.2658(2) 0.1403(5) 0.0275(8) Uani 1 1 d . . . . .
H9 H 0.552933 -0.302006 0.113970 0.033 Uiso 1 1 calc R U . . .
C10 C 0.5117(3) -0.1770(2) 0.1742(4) 0.0230(7) Uani 1 1 d . . . . .
H10 H 0.589088 -0.155491 0.175776 0.028 Uiso 1 1 calc R U . . .
C11 C 0.4251(3) -0.1202(2) 0.2051(4) 0.0173(7) Uani 1 1 d . . . . .
C12 C 0.3090(3) -0.1535(2) 0.2021(4) 0.0146(6) Uani 1 1 d . . . . .
C13 C 0.4582(3) -0.0274(2) 0.2462(5) 0.0216(7) Uani 1 1 d . . . . .
H13A H 0.422912 -0.009437 0.343579 0.032 Uiso 1 1 calc R U . . .
H13B H 0.429859 0.010273 0.154182 0.032 Uiso 1 1 calc R U . . .
H13C H 0.543427 -0.022688 0.267509 0.032 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
Au C2 2.029(3) . ?
Au C1 2.084(3) . ?
Au C3 2.094(3) . ?
Au N 2.112(3) . ?
F1 C1 1.350(4) . ?
F2 C1 1.358(4) . ?
F3 C1 1.351(4) . ?
F4 C2 1.342(4) . ?
F5 C2 1.348(4) . ?
F6 C2 1.344(4) . ?
F7 C3 1.352(4) . ?
F8 C3 1.365(4) . ?
F9 C3 1.337(4) . ?
N C4 1.328(4) . ?
N C12 1.381(4) . ?
C4 C5 1.392(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.357(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.405(5) . ?
C6 H6 0.9500 . ?
C7 C8 1.420(5) . ?
C7 C12 1.431(4) . ?
C8 C9 1.353(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.409(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.372(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.431(4) . ?
C11 C13 1.506(4) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 Au C1 91.39(13) . . ?
C2 Au C3 90.19(13) . . ?
C1 Au C3 175.16(12) . . ?
C2 Au N 176.78(11) . . ?
C1 Au N 91.81(11) . . ?
C3 Au N 86.65(11) . . ?
C4 N C12 120.6(3) . . ?
C4 N Au 112.3(2) . . ?
C12 N Au 126.1(2) . . ?
F1 C1 F3 105.9(3) . . ?
F1 C1 F2 104.9(3) . . ?
F3 C1 F2 104.7(3) . . ?
F1 C1 Au 112.9(2) . . ?
F3 C1 Au 114.9(2) . . ?
F2 C1 Au 112.7(2) . . ?
F4 C2 F6 105.4(2) . . ?
F4 C2 F5 107.3(2) . . ?
F6 C2 F5 105.6(2) . . ?
F4 C2 Au 110.3(2) . . ?
F6 C2 Au 115.4(2) . . ?
F5 C2 Au 112.3(2) . . ?
F9 C3 F7 105.5(3) . . ?
F9 C3 F8 104.7(2) . . ?
F7 C3 F8 104.9(2) . . ?
F9 C3 Au 118.0(2) . . ?
F7 C3 Au 113.1(2) . . ?
F8 C3 Au 109.6(2) . . ?
N C4 C5 122.9(3) . . ?
N C4 H4 118.5 . . ?
C5 C4 H4 118.5 . . ?
C6 C5 C4 118.7(3) . . ?
C6 C5 H5 120.6 . . ?
C4 C5 H5 120.6 . . ?
C5 C6 C7 120.3(3) . . ?
C5 C6 H6 119.9 . . ?
C7 C6 H6 119.9 . . ?
C6 C7 C8 121.2(3) . . ?
C6 C7 C12 119.1(3) . . ?
C8 C7 C12 119.7(3) . . ?
C9 C8 C7 120.1(3) . . ?
C9 C8 H8 120.0 . . ?
C7 C8 H8 120.0 . . ?
C8 C9 C10 120.0(3) . . ?
C8 C9 H9 120.0 . . ?
C10 C9 H9 120.0 . . ?
C11 C10 C9 123.0(3) . . ?
C11 C10 H10 118.5 . . ?
C9 C10 H10 118.5 . . ?
C10 C11 C12 117.8(3) . . ?
C10 C11 C13 118.4(3) . . ?
C12 C11 C13 123.8(3) . . ?
N C12 C11 122.8(3) . . ?
N C12 C7 118.1(3) . . ?
C11 C12 C7 119.1(3) . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C12 N C4 C5 -2.7(5) . . . . ?
Au N C4 C5 166.1(3) . . . . ?
N C4 C5 C6 -2.0(5) . . . . ?
C4 C5 C6 C7 3.3(5) . . . . ?
C5 C6 C7 C8 -179.4(3) . . . . ?
C5 C6 C7 C12 0.0(5) . . . . ?
C6 C7 C8 C9 -178.0(3) . . . . ?
C12 C7 C8 C9 2.6(5) . . . . ?
C7 C8 C9 C10 2.0(6) . . . . ?
C8 C9 C10 C11 -3.3(6) . . . . ?
C9 C10 C11 C12 -0.1(5) . . . . ?
C9 C10 C11 C13 177.7(3) . . . . ?
C4 N C12 C11 -173.3(3) . . . . ?
Au N C12 C11 19.5(4) . . . . ?
C4 N C12 C7 5.9(4) . . . . ?
Au N C12 C7 -161.3(2) . . . . ?
C10 C11 C12 N -176.2(3) . . . . ?
C13 C11 C12 N 6.2(5) . . . . ?
C10 C11 C12 C7 4.6(5) . . . . ?
C13 C11 C12 C7 -173.0(3) . . . . ?
C6 C7 C12 N -4.5(5) . . . . ?
C8 C7 C12 N 174.9(3) . . . . ?
C6 C7 C12 C11 174.7(3) . . . . ?
C8 C7 C12 C11 -5.9(5) . . . . ?

_refine_diff_density_max         0.544
_refine_diff_density_min         -1.403
_refine_diff_density_rms         0.167

####################################################################### 
# 
# 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_3OH2_AMT1217
_database_code_depnum_ccdc_archive 'CCDC 2040140'
loop_
_audit_author_name
_audit_author_address
'Antonio Martin Tello'
;CSIC  Universidad de Zaragoza
Spain
;
_audit_update_record             
;
2020-10-22 deposited with the CCDC.	2021-03-15 downloaded from the CCDC.
;



# start Validation Reply Form
_vrf_PLAT420_3.OH2_AMT1217       
;
PROBLEM: D-H Without Acceptor       O2       --H3O      .     Please Check 
RESPONSE: The positions of the H atoms bonded to oxygen atoms
were found in the electron density maps, and later refined with
an isotropic thermal parameter equal to 1.2 times the ones of their
parent O atoms and with the O-H distance fixed (DFIX) to 0.82 A
;
# end Validation Reply Form



_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C12 H7 Au F9 N O, H2 O'
_chemical_formula_sum            'C12 H9 Au F9 N O2'
_chemical_formula_weight         567.17

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 '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                   8.05265(13)
_cell_length_b                   9.48577(18)
_cell_length_c                   10.40797(17)
_cell_angle_alpha                95.5252(15)
_cell_angle_beta                 98.4507(14)
_cell_angle_gamma                100.0774(15)
_cell_volume                     768.16(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    23068
_cell_measurement_theta_min      3.1470
_cell_measurement_theta_max      28.4400

_exptl_crystal_description       prism
_exptl_crystal_colour            'translucent colourless'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.452
_exptl_crystal_F_000             528
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.390
_exptl_crystal_size_mid          0.330
_exptl_crystal_size_min          0.310
_exptl_absorpt_coefficient_mu    9.683
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.42707
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.44a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.0655
_diffrn_reflns_number            29617
_diffrn_reflns_av_unetI/netI     0.0199
_diffrn_reflns_av_R_equivalents  0.0404
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         3.005
_diffrn_reflns_theta_max         28.413
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.913
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.913
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.913
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             3519
_reflns_number_gt                3440
_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       'CrysAlisPro 1.171.39.44a (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.44a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.44a (Rigaku OD, 2018)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0218P)²+0.9039P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3519
_refine_ls_number_parameters     235
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0192
_refine_ls_R_factor_gt           0.0186
_refine_ls_wR_factor_ref         0.0434
_refine_ls_wR_factor_gt          0.0431
_refine_ls_goodness_of_fit_ref   1.156
_refine_ls_restrained_S_all      1.156
_refine_ls_shift/su_max          0.001
_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
Au Au 0.14629(2) 0.16567(2) 0.21430(2) 0.01222(5) Uani 1 1 d . . . . .
F1 F 0.1950(3) -0.0516(2) 0.0132(2) 0.0311(5) Uani 1 1 d . . . . .
F2 F 0.3694(3) -0.0418(2) 0.1937(2) 0.0322(5) Uani 1 1 d . . . . .
F3 F 0.4141(3) 0.1207(2) 0.0664(2) 0.0305(5) Uani 1 1 d . . . . .
F4 F 0.1189(3) -0.0170(2) 0.40851(19) 0.0260(4) Uani 1 1 d . . . . .
F5 F -0.1286(2) -0.0100(2) 0.3010(2) 0.0295(4) Uani 1 1 d . . . . .
F6 F 0.0339(3) -0.1373(2) 0.2189(2) 0.0361(5) Uani 1 1 d . . . . .
F7 F -0.0027(2) 0.2630(2) 0.43876(17) 0.0239(4) Uani 1 1 d . . . . .
F8 F 0.0660(2) 0.43442(19) 0.32483(19) 0.0233(4) Uani 1 1 d . . . . .
F9 F -0.1604(2) 0.2737(2) 0.25476(19) 0.0240(4) Uani 1 1 d . . . . .
N N 0.2487(3) 0.3495(3) 0.1329(2) 0.0127(5) Uani 1 1 d . . . . .
O1 O 0.4476(3) 0.2967(2) 0.3519(2) 0.0195(5) Uani 1 1 d D . . . .
H1O H 0.519(4) 0.283(4) 0.412(3) 0.023 Uiso 1 1 d D U . . .
C1 C 0.2883(4) 0.0412(3) 0.1163(3) 0.0191(6) Uani 1 1 d . . . . .
C2 C 0.0345(4) -0.0095(3) 0.2884(3) 0.0195(6) Uani 1 1 d . . . . .
C3 C 0.0039(4) 0.2903(3) 0.3135(3) 0.0166(6) Uani 1 1 d . . . . .
C4 C 0.1605(4) 0.3717(3) 0.0211(3) 0.0159(6) Uani 1 1 d . . . . .
H4 H 0.0692 0.3002 -0.0207 0.019 Uiso 1 1 calc R U . . .
C5 C 0.1988(4) 0.4982(3) -0.0367(3) 0.0177(6) Uani 1 1 d . . . . .
H5 H 0.1365 0.5088 -0.1166 0.021 Uiso 1 1 calc R U . . .
C6 C 0.3287(4) 0.6053(3) 0.0261(3) 0.0166(6) Uani 1 1 d . . . . .
H6 H 0.3521 0.6918 -0.0089 0.020 Uiso 1 1 calc R U . . .
C7 C 0.4279(4) 0.5855(3) 0.1440(3) 0.0150(6) Uani 1 1 d . . . . .
C8 C 0.5692(4) 0.6909(3) 0.2104(3) 0.0180(6) Uani 1 1 d . . . . .
H8 H 0.5962 0.7790 0.1787 0.022 Uiso 1 1 calc R U . . .
C9 C 0.6659(4) 0.6627(3) 0.3214(3) 0.0196(6) Uani 1 1 d . . . . .
H9 H 0.7576 0.7327 0.3652 0.024 Uiso 1 1 calc R U . . .
C10 C 0.6285(4) 0.5298(3) 0.3699(3) 0.0191(6) Uani 1 1 d . . . . .
H10 H 0.6977 0.5122 0.4440 0.023 Uiso 1 1 calc R U . . .
C11 C 0.4913(4) 0.4250(3) 0.3095(3) 0.0150(6) Uani 1 1 d . . . . .
C12 C 0.3874(4) 0.4525(3) 0.1948(3) 0.0124(5) Uani 1 1 d . . . . .
O2 O 0.6671(3) 0.2510(3) 0.5523(3) 0.0308(6) Uani 1 1 d D . . . .
H2O H 0.749(3) 0.217(4) 0.536(4) 0.037 Uiso 1 1 d D U . . .
H3O H 0.633(5) 0.204(4) 0.608(3) 0.037 Uiso 1 1 d D U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au C2 2.023(3) . ?
Au C1 2.080(3) . ?
Au C3 2.089(3) . ?
Au N 2.104(2) . ?
F1 C1 1.356(4) . ?
F2 C1 1.358(4) . ?
F3 C1 1.352(4) . ?
F4 C2 1.347(4) . ?
F5 C2 1.338(4) . ?
F6 C2 1.349(4) . ?
F7 C3 1.360(3) . ?
F8 C3 1.359(3) . ?
F9 C3 1.350(4) . ?
N C4 1.327(4) . ?
N C12 1.379(4) . ?
O1 C11 1.341(4) . ?
O1 H1O 0.819(5) . ?
C4 C5 1.399(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.361(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.410(4) . ?
C6 H6 0.9300 . ?
C7 C12 1.419(4) . ?
C7 C8 1.418(4) . ?
C8 C9 1.372(5) . ?
C8 H8 0.9300 . ?
C9 C10 1.403(4) . ?
C9 H9 0.9300 . ?
C10 C11 1.377(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.427(4) . ?
O2 H2O 0.819(5) . ?
O2 H3O 0.819(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
C2 Au C1 90.64(13) . . ?
C2 Au C3 89.17(13) . . ?
C1 Au C3 179.73(11) . . ?
C2 Au N 176.78(11) . . ?
C1 Au N 91.16(11) . . ?
C3 Au N 89.04(11) . . ?
C4 N C12 119.6(2) . . ?
C4 N Au 115.9(2) . . ?
C12 N Au 124.15(19) . . ?
C11 O1 H1O 113(3) . . ?
F3 C1 F1 105.0(3) . . ?
F3 C1 F2 104.7(3) . . ?
F1 C1 F2 105.3(2) . . ?
F3 C1 Au 113.2(2) . . ?
F1 C1 Au 114.2(2) . . ?
F2 C1 Au 113.5(2) . . ?
F5 C2 F4 106.6(3) . . ?
F5 C2 F6 105.6(3) . . ?
F4 C2 F6 104.8(3) . . ?
F5 C2 Au 113.9(2) . . ?
F4 C2 Au 110.4(2) . . ?
F6 C2 Au 114.9(2) . . ?
F9 C3 F8 104.8(2) . . ?
F9 C3 F7 105.6(2) . . ?
F8 C3 F7 104.2(2) . . ?
F9 C3 Au 113.52(19) . . ?
F8 C3 Au 113.45(19) . . ?
F7 C3 Au 114.2(2) . . ?
N C4 C5 122.9(3) . . ?
N C4 H4 118.6 . . ?
C5 C4 H4 118.6 . . ?
C6 C5 C4 118.9(3) . . ?
C6 C5 H5 120.6 . . ?
C4 C5 H5 120.6 . . ?
C5 C6 C7 120.2(3) . . ?
C5 C6 H6 119.9 . . ?
C7 C6 H6 119.9 . . ?
C6 C7 C12 118.3(3) . . ?
C6 C7 C8 122.5(3) . . ?
C12 C7 C8 119.2(3) . . ?
C9 C8 C7 119.9(3) . . ?
C9 C8 H8 120.1 . . ?
C7 C8 H8 120.1 . . ?
C8 C9 C10 121.0(3) . . ?
C8 C9 H9 119.5 . . ?
C10 C9 H9 119.5 . . ?
C11 C10 C9 121.1(3) . . ?
C11 C10 H10 119.4 . . ?
C9 C10 H10 119.4 . . ?
O1 C11 C10 124.0(3) . . ?
O1 C11 C12 117.1(3) . . ?
C10 C11 C12 118.9(3) . . ?
N C12 C7 120.1(3) . . ?
N C12 C11 120.1(3) . . ?
C7 C12 C11 119.9(3) . . ?
H2O O2 H3O 103(4) . . ?

_refine_diff_density_max         0.648
_refine_diff_density_min         -1.573
_refine_diff_density_rms         0.231

_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_5_AMT912
_database_code_depnum_ccdc_archive 'CCDC 2040141'
loop_
_audit_author_name
_audit_author_address
'Antonio Martin Tello'
;CSIC  Universidad de Zaragoza
Spain
;
_audit_update_record             
;
2020-10-22 deposited with the CCDC.	2021-03-15 downloaded from the CCDC.
;

_vrf_PLAT971_5_AMT912            
;
PROBLEM: Check Calcd Resid. Dens. 0.79A From Pt 5.34 eA-3
RESPONSE: This is likely cause by the mediocre quality of the crystal.
Despite several attempts no better crystals could be grown.
;
_vrf_PLAT972_5_AMT912            
;
PROBLEM: Check Calcd Resid. Dens. 0.64A From Pt -3.80 eA-3
RESPONSE: This is likely cause by the mediocre quality of the crystal.
Despite several attempts no better crystals could be grown.
;
_vrf_PLAT910_5_AMT912            
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min). 31 Note
RESPONSE: These reflections are hidden by the beamstop.
;


_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C13 H9 F9 N Pt, C16 H36 N'
_chemical_formula_sum            'C29 H45 F9 N2 Pt'
_chemical_formula_weight         787.76

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'
Pt Pt -1.7033 8.3905 '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                   10.94396(16)
_cell_length_b                   17.6147(4)
_cell_length_c                   16.5747(3)
_cell_angle_alpha                90
_cell_angle_beta                 101.5757(17)
_cell_angle_gamma                90
_cell_volume                     3130.20(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    14835
_cell_measurement_theta_min      4.3830
_cell_measurement_theta_max      28.8260

_exptl_crystal_description       plate
_exptl_crystal_colour            'translucent pale colourless'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.672
_exptl_crystal_F_000             1568
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.3200
_exptl_crystal_size_mid          0.3100
_exptl_crystal_size_min          0.0500
_exptl_absorpt_coefficient_mu    4.557
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.55755
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.0655
_diffrn_reflns_number            34391
_diffrn_reflns_av_unetI/netI     0.0346
_diffrn_reflns_av_R_equivalents  0.0393
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         4.391
_diffrn_reflns_theta_max         29.306
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.894
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.894
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.894
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_orient_matrix_UB_11      -0.0610478000
_diffrn_orient_matrix_UB_12      0.0103420000
_diffrn_orient_matrix_UB_13      -0.0204529000
_diffrn_orient_matrix_UB_21      -0.0067623000
_diffrn_orient_matrix_UB_22      -0.0354832000
_diffrn_orient_matrix_UB_23      -0.0206318000
_diffrn_orient_matrix_UB_31      -0.0247006000
_diffrn_orient_matrix_UB_32      -0.0159486000
_diffrn_orient_matrix_UB_33      0.0326714000
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -25.00   25.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -      -15.9305  -99.0000  -30.0000 50

#__ type_ start__ end____ width___ exp.time_
  2 omega  -53.00   89.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -       18.1180    0.0000 -120.0000 142

#__ type_ start__ end____ width___ exp.time_
  3 omega   34.00   92.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -       18.1180  179.0000  -60.0000 58

#__ type_ start__ end____ width___ exp.time_
  4 omega  -38.00   55.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -      -15.9305   37.0000  120.0000 93

#__ type_ start__ end____ width___ exp.time_
  5 omega  -25.00   25.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -      -15.9305  -99.0000 -150.0000 50

#__ type_ start__ end____ width___ exp.time_
  6 omega  -84.00    3.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -      -15.9305  -57.0000    0.0000 87

#__ type_ start__ end____ width___ exp.time_
  7 omega  -25.00   20.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -       18.1180  -99.0000    0.0000 45

;
_reflns_number_total             7661
_reflns_number_gt                6845
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_structure_solution    SHELXS
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0733P)²+44.8961P] 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     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7661
_refine_ls_number_parameters     362
_refine_ls_number_restraints     45
_refine_ls_R_factor_all          0.0746
_refine_ls_R_factor_gt           0.0654
_refine_ls_wR_factor_ref         0.1697
_refine_ls_wR_factor_gt          0.1634
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_restrained_S_all      1.074
_refine_ls_shift/su_max          0.001
_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
Pt Pt -0.26934(3) 0.21905(2) 0.64192(2) 0.02720(12) Uani 1 1 d . . . . .
F1 F -0.3932(12) 0.0805(7) 0.6748(8) 0.0542(15) Uani 0.5 1 d D . P A 1
F2 F -0.5112(12) 0.1694(7) 0.6619(9) 0.0542(15) Uani 0.5 1 d D . P A 1
F3 F -0.4889(16) 0.1262(9) 0.5526(8) 0.0542(15) Uani 0.5 1 d D . P A 1
F1' F -0.3752(11) 0.0678(6) 0.6208(9) 0.0542(15) Uani 0.5 1 d D . P A 2
F2' F -0.4947(13) 0.1421(8) 0.6765(9) 0.0542(15) Uani 0.5 1 d D . P A 2
F3' F -0.4819(16) 0.1460(9) 0.5448(8) 0.0542(15) Uani 0.5 1 d D . P A 2
F4 F -0.5085(11) 0.2832(8) 0.5554(9) 0.0565(16) Uani 0.5 1 d D . P B 1
F5 F -0.3605(18) 0.3193(8) 0.5036(8) 0.0565(16) Uani 0.5 1 d D . P B 1
F6 F -0.3835(16) 0.3658(7) 0.6191(9) 0.0565(16) Uani 0.5 1 d D . P B 1
F4' F -0.5011(12) 0.2938(8) 0.5932(9) 0.0565(16) Uani 0.5 1 d D . P B 2
F5' F -0.3828(18) 0.2950(8) 0.4973(7) 0.0565(16) Uani 0.5 1 d D . P B 2
F6' F -0.3510(16) 0.3707(7) 0.6016(10) 0.0565(16) Uani 0.5 1 d D . P B 2
F7 F -0.1323(12) 0.3538(9) 0.6113(9) 0.0612(17) Uani 0.5 1 d D . P C 1
F8 F -0.0030(11) 0.2682(9) 0.6829(10) 0.0612(17) Uani 0.5 1 d D . P C 1
F9 F -0.1043(14) 0.3437(9) 0.7312(9) 0.0612(17) Uani 0.5 1 d D . P C 1
F7' F -0.0901(13) 0.3397(10) 0.6068(9) 0.0612(17) Uani 0.5 1 d D . P C 2
F8' F -0.0129(11) 0.2570(10) 0.7023(10) 0.0612(17) Uani 0.5 1 d D . P C 2
F9' F -0.1348(14) 0.3362(9) 0.7373(9) 0.0612(17) Uani 0.5 1 d D . P C 2
N1 N -0.1498(6) 0.1301(4) 0.6972(5) 0.0329(15) Uani 1 1 d . . . . .
C1 C -0.4139(6) 0.1430(5) 0.6247(5) 0.038(2) Uani 1 1 d D . . . .
C2 C -0.3822(7) 0.2976(5) 0.5795(5) 0.0357(19) Uani 1 1 d D . . . .
C3 C -0.1215(8) 0.2941(5) 0.6669(5) 0.050(3) Uani 1 1 d D . . . .
C4 C -0.1123(9) 0.0873(6) 0.6380(7) 0.045(2) Uani 1 1 d . . . . .
H4 H -0.1439 0.0989 0.5817 0.054 Uiso 1 1 calc R U . . .
C5 C -0.0284(9) 0.0267(6) 0.6577(8) 0.050(3) Uani 1 1 d . . . . .
H5 H -0.0070 -0.0032 0.6150 0.060 Uiso 1 1 calc R U . . .
C6 C 0.0210(8) 0.0109(6) 0.7357(8) 0.052(3) Uani 1 1 d . . . . .
H6 H 0.0786 -0.0298 0.7486 0.062 Uiso 1 1 calc R U . . .
C7 C -0.0128(8) 0.0560(6) 0.8013(7) 0.043(2) Uani 1 1 d . . . . .
C8 C 0.0437(8) 0.0420(7) 0.8837(8) 0.055(3) Uani 1 1 d . . . . .
H8 H 0.1043 0.0031 0.8977 0.066 Uiso 1 1 calc R U . . .
C9 C 0.0091(11) 0.0860(7) 0.9433(7) 0.057(3) Uani 1 1 d . . . . .
H9 H 0.0485 0.0796 0.9994 0.068 Uiso 1 1 calc R U . . .
C10 C -0.0829(9) 0.1396(7) 0.9218(6) 0.046(3) Uani 1 1 d . . . . .
H10 H -0.1073 0.1675 0.9650 0.055 Uiso 1 1 calc R U . . .
C11 C -0.1415(8) 0.1554(6) 0.8432(6) 0.038(2) Uani 1 1 d . . . . .
C12 C -0.1017(7) 0.1147(5) 0.7776(5) 0.0292(16) Uani 1 1 d . . . . .
C13 C -0.2453(11) 0.2110(6) 0.8306(6) 0.047(2) Uani 1 1 d . . . . .
H13A H -0.3189 0.1887 0.7950 0.070 Uiso 1 1 calc R U . . .
H13B H -0.2204 0.2569 0.8047 0.070 Uiso 1 1 calc R U . . .
H13C H -0.2653 0.2241 0.8840 0.070 Uiso 1 1 calc R U . . .
N2 N 0.3457(5) 0.1689(3) 0.3150(4) 0.0205(12) Uani 1 1 d . . . . .
C14 C 0.2937(7) 0.1638(5) 0.3933(5) 0.0251(15) Uani 1 1 d . . . . .
H14A H 0.3439 0.1973 0.4353 0.030 Uiso 1 1 calc R U . . .
H14B H 0.3045 0.1112 0.4143 0.030 Uiso 1 1 calc R U . . .
C15 C 0.1568(7) 0.1855(5) 0.3843(5) 0.0266(15) Uani 1 1 d . . . . .
H15A H 0.1063 0.1561 0.3386 0.032 Uiso 1 1 calc R U . . .
H15B H 0.1464 0.2401 0.3703 0.032 Uiso 1 1 calc R U . . .
C16 C 0.1097(8) 0.1700(5) 0.4639(5) 0.0340(18) Uani 1 1 d . . . . .
H16A H 0.0193 0.1814 0.4542 0.041 Uiso 1 1 calc R U . . .
H16B H 0.1206 0.1153 0.4774 0.041 Uiso 1 1 calc R U . . .
C17 C 0.1758(10) 0.2160(7) 0.5368(6) 0.051(3) Uani 1 1 d . . . . .
H17A H 0.1413 0.2034 0.5853 0.077 Uiso 1 1 calc R U . . .
H17B H 0.1639 0.2702 0.5246 0.077 Uiso 1 1 calc R U . . .
H17C H 0.2651 0.2041 0.5478 0.077 Uiso 1 1 calc R U . . .
C18 C 0.2908(7) 0.1049(4) 0.2572(4) 0.0227(14) Uani 1 1 d . . . . .
H18A H 0.3068 0.0563 0.2875 0.027 Uiso 1 1 calc R U . . .
H18B H 0.1993 0.1119 0.2426 0.027 Uiso 1 1 calc R U . . .
C19 C 0.3397(7) 0.0982(4) 0.1781(5) 0.0246(14) Uani 1 1 d . . . . .
H19A H 0.3128 0.1428 0.1427 0.030 Uiso 1 1 calc R U . . .
H19B H 0.4320 0.0971 0.1910 0.030 Uiso 1 1 calc R U . . .
C20 C 0.2908(7) 0.0265(5) 0.1326(5) 0.0268(15) Uani 1 1 d . . . . .
H20A H 0.1986 0.0260 0.1236 0.032 Uiso 1 1 calc R U . . .
H20B H 0.3223 -0.0182 0.1668 0.032 Uiso 1 1 calc R U . . .
C21 C 0.3307(9) 0.0202(6) 0.0493(5) 0.0373(19) Uani 1 1 d . . . . .
H21A H 0.2973 -0.0267 0.0218 0.056 Uiso 1 1 calc R U . . .
H21B H 0.4220 0.0196 0.0581 0.056 Uiso 1 1 calc R U . . .
H21C H 0.2984 0.0639 0.0149 0.056 Uiso 1 1 calc R U . . .
C22 C 0.4882(6) 0.1624(4) 0.3378(4) 0.0204(13) Uani 1 1 d . . . . .
H22A H 0.5226 0.1753 0.2886 0.024 Uiso 1 1 calc R U . . .
H22B H 0.5197 0.2006 0.3807 0.024 Uiso 1 1 calc R U . . .
C23 C 0.5379(7) 0.0851(4) 0.3690(5) 0.0242(14) Uani 1 1 d . . . . .
H23A H 0.5178 0.0472 0.3241 0.029 Uiso 1 1 calc R U . . .
H23B H 0.4982 0.0688 0.4147 0.029 Uiso 1 1 calc R U . . .
C24 C 0.6791(7) 0.0898(4) 0.3988(5) 0.0270(15) Uani 1 1 d . . . . .
H24A H 0.6989 0.1294 0.4418 0.032 Uiso 1 1 calc R U . . .
H24B H 0.7186 0.1044 0.3524 0.032 Uiso 1 1 calc R U . . .
C25 C 0.7320(8) 0.0137(5) 0.4339(6) 0.0343(18) Uani 1 1 d . . . . .
H25A H 0.8225 0.0181 0.4526 0.051 Uiso 1 1 calc R U . . .
H25B H 0.7134 -0.0254 0.3911 0.051 Uiso 1 1 calc R U . . .
H25C H 0.6940 -0.0003 0.4805 0.051 Uiso 1 1 calc R U . . .
C26 C 0.3134(7) 0.2437(4) 0.2711(4) 0.0222(14) Uani 1 1 d . . . . .
H26A H 0.2216 0.2468 0.2533 0.027 Uiso 1 1 calc R U . . .
H26B H 0.3493 0.2440 0.2208 0.027 Uiso 1 1 calc R U . . .
C27 C 0.3582(7) 0.3141(4) 0.3210(5) 0.0249(15) Uani 1 1 d . . . . .
H27A H 0.4503 0.3173 0.3305 0.030 Uiso 1 1 calc R U . . .
H27B H 0.3334 0.3115 0.3752 0.030 Uiso 1 1 calc R U . . .
C28 C 0.3006(7) 0.3838(4) 0.2742(5) 0.0270(15) Uani 1 1 d . . . . .
H28A H 0.3124 0.3806 0.2166 0.032 Uiso 1 1 calc R U . . .
H28B H 0.2098 0.3841 0.2730 0.032 Uiso 1 1 calc R U . . .
C29 C 0.3563(8) 0.4572(5) 0.3117(5) 0.0313(17) Uani 1 1 d . . . . .
H29A H 0.3159 0.5001 0.2792 0.047 Uiso 1 1 calc R U . . .
H29B H 0.4459 0.4579 0.3118 0.047 Uiso 1 1 calc R U . . .
H29C H 0.3434 0.4613 0.3683 0.047 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
Pt C2 1.999(8) . ?
Pt C1 2.049(8) . ?
Pt C3 2.066(9) . ?
Pt N1 2.127(7) . ?
F1 C1 1.372(11) . ?
F2 C1 1.411(12) . ?
F3 C1 1.339(12) . ?
F1' C1 1.398(12) . ?
F2' C1 1.351(12) . ?
F3' C1 1.383(12) . ?
F4 C2 1.383(12) . ?
F5 C2 1.381(12) . ?
F6 C2 1.371(12) . ?
F4' C2 1.367(12) . ?
F5' C2 1.362(12) . ?
F6' C2 1.363(12) . ?
F7 C3 1.388(13) . ?
F8 C3 1.350(13) . ?
F9 C3 1.362(13) . ?
F7' C3 1.375(12) . ?
F8' C3 1.380(13) . ?
F9' C3 1.414(13) . ?
N1 C12 1.359(11) . ?
N1 C4 1.363(12) . ?
C4 C5 1.403(15) . ?
C5 C6 1.326(17) . ?
C6 C7 1.454(17) . ?
C7 C8 1.403(15) . ?
C7 C12 1.420(12) . ?
C8 C9 1.368(19) . ?
C9 C10 1.373(17) . ?
C10 C11 1.362(12) . ?
C11 C12 1.441(13) . ?
C11 C13 1.482(15) . ?
N2 C26 1.514(9) . ?
N2 C14 1.520(9) . ?
N2 C18 1.522(9) . ?
N2 C22 1.534(8) . ?
C14 C15 1.523(10) . ?
C15 C16 1.534(11) . ?
C16 C17 1.514(13) . ?
C18 C19 1.517(10) . ?
C19 C20 1.512(11) . ?
C20 C21 1.533(11) . ?
C22 C23 1.518(10) . ?
C23 C24 1.527(10) . ?
C24 C25 1.527(11) . ?
C26 C27 1.517(10) . ?
C27 C28 1.520(10) . ?
C28 C29 1.509(11) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 Pt C1 90.0(3) . . ?
C2 Pt C3 92.2(3) . . ?
C1 Pt C3 176.5(3) . . ?
C2 Pt N1 174.4(3) . . ?
C1 Pt N1 88.3(3) . . ?
C3 Pt N1 89.8(3) . . ?
C12 N1 C4 118.8(8) . . ?
C12 N1 Pt 130.8(6) . . ?
C4 N1 Pt 110.2(6) . . ?
F3 C1 F1 111.0(10) . . ?
F2' C1 F3' 108.3(11) . . ?
F2' C1 F1' 105.1(10) . . ?
F3' C1 F1' 95.9(11) . . ?
F3 C1 F2 94.7(12) . . ?
F1 C1 F2 92.7(10) . . ?
F3 C1 Pt 126.0(7) . . ?
F2' C1 Pt 120.3(8) . . ?
F1 C1 Pt 114.3(6) . . ?
F3' C1 Pt 111.1(7) . . ?
F1' C1 Pt 113.2(6) . . ?
F2 C1 Pt 110.7(7) . . ?
F5' C2 F6' 104.6(10) . . ?
F5' C2 F4' 110.6(11) . . ?
F6' C2 F4' 101.4(10) . . ?
F6 C2 F5 102.3(10) . . ?
F6 C2 F4 101.2(10) . . ?
F5 C2 F4 97.6(11) . . ?
F5' C2 Pt 111.9(8) . . ?
F6' C2 Pt 114.8(9) . . ?
F4' C2 Pt 113.0(7) . . ?
F6 C2 Pt 115.0(9) . . ?
F5 C2 Pt 117.6(8) . . ?
F4 C2 Pt 120.0(7) . . ?
F8 C3 F9 95.0(13) . . ?
F7' C3 F8' 105.4(10) . . ?
F8 C3 F7 109.7(10) . . ?
F9 C3 F7 90.8(12) . . ?
F7' C3 F9' 111.9(12) . . ?
F8' C3 F9' 96.8(12) . . ?
F8 C3 Pt 120.4(9) . . ?
F9 C3 Pt 123.1(7) . . ?
F7' C3 Pt 121.9(8) . . ?
F8' C3 Pt 110.8(8) . . ?
F7 C3 Pt 113.1(8) . . ?
F9' C3 Pt 107.1(7) . . ?
N1 C4 C5 122.0(10) . . ?
C6 C5 C4 120.4(10) . . ?
C5 C6 C7 119.9(10) . . ?
C8 C7 C12 122.8(11) . . ?
C8 C7 C6 120.3(10) . . ?
C12 C7 C6 117.0(9) . . ?
C9 C8 C7 118.1(10) . . ?
C8 C9 C10 119.8(10) . . ?
C11 C10 C9 124.7(11) . . ?
C10 C11 C12 117.7(9) . . ?
C10 C11 C13 118.0(10) . . ?
C12 C11 C13 124.2(8) . . ?
N1 C12 C7 121.8(9) . . ?
N1 C12 C11 121.6(8) . . ?
C7 C12 C11 116.6(8) . . ?
C26 N2 C14 111.7(6) . . ?
C26 N2 C18 108.5(5) . . ?
C14 N2 C18 109.1(5) . . ?
C26 N2 C22 108.1(5) . . ?
C14 N2 C22 108.8(5) . . ?
C18 N2 C22 110.7(6) . . ?
N2 C14 C15 115.5(6) . . ?
C14 C15 C16 111.4(6) . . ?
C17 C16 C15 113.7(8) . . ?
C19 C18 N2 116.1(6) . . ?
C20 C19 C18 110.2(6) . . ?
C19 C20 C21 111.8(7) . . ?
C23 C22 N2 115.3(6) . . ?
C22 C23 C24 109.4(6) . . ?
C23 C24 C25 111.0(7) . . ?
N2 C26 C27 115.5(6) . . ?
C26 C27 C28 109.0(6) . . ?
C29 C28 C27 112.9(6) . . ?

_refine_diff_density_max         4.835
_refine_diff_density_min         -3.913
_refine_diff_density_rms         0.183

_shelxl_version_number           2013-4

