# Electronic Supplementary Material (ESI) for Chemical Science.
# 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_dan9172
_database_code_depnum_ccdc_archive 'CCDC 2024154'
loop_
_audit_author_name
_audit_author_address
'Constantin G. Daniliuc'
;Organisch Chemisches Institut WWU University of Muenster
Germany
;
_audit_update_record             
;
2020-08-19 deposited with the CCDC.	2021-01-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C29 H21 N3 O Pt'
_chemical_formula_weight         622.58

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'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/n

loop_
_symmetry_equiv_pos_as_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                   10.3090(2)
_cell_length_b                   13.9097(2)
_cell_length_c                   15.4326(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 101.6580(1)
_cell_angle_gamma                90.00
_cell_volume                     2167.31(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    4784
_cell_measurement_theta_min      4.08
_cell_measurement_theta_max      28.28

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.908
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1208
_exptl_absorpt_coefficient_mu    6.504
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4226
_exptl_absorpt_correction_T_max  0.8288
_exptl_absorpt_process_details   
'Denzo (Otwinowski, Borek, Majewski & Minor, 2003)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode Nonius FR591'
_diffrn_radiation_monochromator  'Montel mirror'
_diffrn_measurement_device_type  'Nonius KappaCCD APEXII'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            13921
_diffrn_reflns_av_R_equivalents  0.039
_diffrn_reflns_av_sigmaI/netI    0.0343
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         4.14
_diffrn_reflns_theta_max         25.00
_reflns_number_total             3775
_reflns_number_gt                3461
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Collect (Nonius B.V., 1998)'
_computing_cell_refinement       'Collect (Nonius B.V., 1998)'
_computing_data_reduction        'Denzo-SMN (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'XP-SHELXL-2013 (Sheldrick, 2013)'
_computing_publication_material  'SHELXL-2013 (Sheldrick, 2013)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0314P)²+8.7633P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3775
_refine_ls_number_parameters     308
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0332
_refine_ls_R_factor_gt           0.0297
_refine_ls_wR_factor_ref         0.0751
_refine_ls_wR_factor_gt          0.0724
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_restrained_S_all      1.071
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.385034(18) 0.164182(13) 0.022144(12) 0.02148(9) Uani 1 1 d . . .
C1 C 0.4308(5) 0.2592(4) -0.0643(4) 0.0254(11) Uani 1 1 d . . .
C2 C 0.4578(6) 0.3576(4) -0.0585(4) 0.0321(13) Uani 1 1 d . . .
H2 H 0.4477 0.3914 -0.0068 0.038 Uiso 1 1 calc R . .
C3 C 0.4989(6) 0.4076(4) -0.1259(4) 0.0370(14) Uani 1 1 d . . .
H3 H 0.5164 0.4745 -0.1194 0.044 Uiso 1 1 calc R . .
C4 C 0.5146(6) 0.3617(5) -0.2015(4) 0.0402(15) Uani 1 1 d . . .
H4 H 0.5481 0.3957 -0.2457 0.048 Uiso 1 1 calc R . .
C5 C 0.4815(6) 0.2659(4) -0.2135(4) 0.0347(13) Uani 1 1 d . . .
H5 H 0.4885 0.2342 -0.2669 0.042 Uiso 1 1 calc R . .
C6 C 0.4376(5) 0.2158(4) -0.1463(4) 0.0269(11) Uani 1 1 d . . .
C7 C 0.3925(5) 0.1152(4) -0.1591(3) 0.0261(11) Uani 1 1 d . . .
N8 N 0.3465(4) 0.0786(3) -0.0877(3) 0.0215(9) Uani 1 1 d . . .
C9 C 0.3843(5) 0.0622(4) -0.2353(4) 0.0312(12) Uani 1 1 d . . .
H9 H 0.4160 0.0877 -0.2842 0.037 Uiso 1 1 calc R . .
C10 C 0.3289(5) -0.0295(4) -0.2397(4) 0.0307(12) Uani 1 1 d . . .
H10 H 0.3217 -0.0666 -0.2921 0.037 Uiso 1 1 calc R . .
C11 C 0.2847(5) -0.0661(4) -0.1684(3) 0.0256(11) Uani 1 1 d . . .
H11 H 0.2464 -0.1285 -0.1715 0.031 Uiso 1 1 calc R . .
C12 C 0.2960(5) -0.0114(4) -0.0912(3) 0.0238(11) Uani 1 1 d . . .
N13 N 0.2503(4) -0.0503(3) -0.0183(3) 0.0259(10) Uani 1 1 d . . .
C14 C 0.2747(5) -0.0251(4) 0.0721(4) 0.0253(11) Uani 1 1 d . . .
N15 N 0.3293(4) 0.0602(3) 0.1009(3) 0.0234(9) Uani 1 1 d . . .
C16 C 0.2380(6) -0.0899(4) 0.1329(4) 0.0321(12) Uani 1 1 d . . .
H16 H 0.2019 -0.1509 0.1135 0.038 Uiso 1 1 calc R . .
C17 C 0.2546(6) -0.0645(4) 0.2201(4) 0.0341(13) Uani 1 1 d . . .
H17 H 0.2290 -0.1078 0.2612 0.041 Uiso 1 1 calc R . .
C18 C 0.3084(6) 0.0238(4) 0.2488(4) 0.0353(13) Uani 1 1 d . . .
H18 H 0.3178 0.0422 0.3090 0.042 Uiso 1 1 calc R . .
C19 C 0.3476(5) 0.0839(4) 0.1896(4) 0.0265(11) Uani 1 1 d . . .
C20 C 0.4130(5) 0.1774(4) 0.2109(4) 0.0236(11) Uani 1 1 d . . .
C21 C 0.4426(5) 0.2307(4) 0.1396(3) 0.0247(11) Uani 1 1 d . . .
C22 C 0.5188(5) 0.3136(4) 0.1626(4) 0.0272(11) Uani 1 1 d . . .
H22 H 0.5421 0.3513 0.1168 0.033 Uiso 1 1 calc R . .
C23 C 0.5613(6) 0.3427(4) 0.2490(4) 0.0322(13) Uani 1 1 d . . .
H23 H 0.6125 0.3997 0.2614 0.039 Uiso 1 1 calc R . .
C24 C 0.5305(6) 0.2902(4) 0.3175(4) 0.0348(13) Uani 1 1 d . . .
H24 H 0.5601 0.3104 0.3770 0.042 Uiso 1 1 calc R . .
C25 C 0.4553(6) 0.2068(4) 0.2983(4) 0.0308(12) Uani 1 1 d . . .
H25 H 0.4328 0.1698 0.3449 0.037 Uiso 1 1 calc R . .
C31 C 0.1728(5) -0.1389(4) -0.0374(4) 0.0266(11) Uani 1 1 d . . .
C32 C 0.0366(5) -0.1355(4) -0.0512(4) 0.0266(11) Uani 1 1 d . . .
H32 H -0.0077 -0.0752 -0.0571 0.032 Uiso 1 1 calc R . .
C33 C -0.0358(5) -0.2202(4) -0.0563(3) 0.0255(11) Uani 1 1 d . . .
H33 H -0.1296 -0.2182 -0.0651 0.031 Uiso 1 1 calc R . .
C34 C 0.0298(5) -0.3077(4) -0.0485(4) 0.0267(11) Uani 1 1 d . . .
C35 C 0.1669(6) -0.3108(4) -0.0386(4) 0.0317(13) Uani 1 1 d . . .
H35 H 0.2111 -0.3709 -0.0363 0.038 Uiso 1 1 calc R . .
C36 C 0.2388(5) -0.2259(4) -0.0321(4) 0.0294(12) Uani 1 1 d . . .
H36 H 0.3326 -0.2276 -0.0240 0.035 Uiso 1 1 calc R . .
C37 C -0.1621(6) -0.3973(5) -0.0325(4) 0.0401(15) Uani 1 1 d . . .
H37A H -0.1632 -0.3637 0.0231 0.060 Uiso 1 1 calc R . .
H37B H -0.1903 -0.4641 -0.0279 0.060 Uiso 1 1 calc R . .
H37C H -0.2228 -0.3652 -0.0810 0.060 Uiso 1 1 calc R . .
O1 O -0.0307(4) -0.3957(3) -0.0497(3) 0.0382(10) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 C1 2.000(5) . ?
Pt1 C21 2.015(5) . ?
Pt1 N8 2.044(4) . ?
Pt1 N15 2.045(4) . ?
C1 C2 1.396(8) . ?
C1 C6 1.417(8) . ?
C2 C3 1.386(8) . ?
C2 H2 0.9500 . ?
C3 C4 1.369(9) . ?
C3 H3 0.9500 . ?
C4 C5 1.378(9) . ?
C4 H4 0.9500 . ?
C5 C6 1.398(8) . ?
C5 H5 0.9500 . ?
C6 C7 1.475(8) . ?
C7 C9 1.376(8) . ?
C7 N8 1.382(7) . ?
N8 C12 1.353(7) . ?
C9 C10 1.393(8) . ?
C9 H9 0.9500 . ?
C10 C11 1.371(8) . ?
C10 H10 0.9500 . ?
C11 C12 1.398(7) . ?
C11 H11 0.9500 . ?
C12 N13 1.412(7) . ?
N13 C14 1.410(7) . ?
N13 C31 1.467(7) . ?
C14 N15 1.349(7) . ?
C14 C16 1.407(7) . ?
N15 C19 1.384(7) . ?
C16 C17 1.368(8) . ?
C16 H16 0.9500 . ?
C17 C18 1.383(8) . ?
C17 H17 0.9500 . ?
C18 C19 1.358(8) . ?
C18 H18 0.9500 . ?
C19 C20 1.472(7) . ?
C20 C25 1.392(8) . ?
C20 C21 1.409(8) . ?
C21 C22 1.400(8) . ?
C22 C23 1.378(8) . ?
C22 H22 0.9500 . ?
C23 C24 1.374(8) . ?
C23 H23 0.9500 . ?
C24 C25 1.394(8) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C31 C32 1.377(8) . ?
C31 C36 1.383(8) . ?
C32 C33 1.389(8) . ?
C32 H32 0.9500 . ?
C33 C34 1.385(8) . ?
C33 H33 0.9500 . ?
C34 O1 1.372(6) . ?
C34 C35 1.391(8) . ?
C35 C36 1.386(8) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 O1 1.432(7) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Pt1 C21 103.3(2) . . ?
C1 Pt1 N8 82.2(2) . . ?
C21 Pt1 N8 170.49(18) . . ?
C1 Pt1 N15 174.81(19) . . ?
C21 Pt1 N15 81.8(2) . . ?
N8 Pt1 N15 92.84(17) . . ?
C2 C1 C6 115.4(5) . . ?
C2 C1 Pt1 132.6(4) . . ?
C6 C1 Pt1 112.1(4) . . ?
C3 C2 C1 122.2(6) . . ?
C3 C2 H2 118.9 . . ?
C1 C2 H2 118.9 . . ?
C4 C3 C2 120.8(6) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
C3 C4 C5 119.7(6) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
C4 C5 C6 119.4(6) . . ?
C4 C5 H5 120.3 . . ?
C6 C5 H5 120.3 . . ?
C5 C6 C1 122.2(5) . . ?
C5 C6 C7 121.0(5) . . ?
C1 C6 C7 116.9(5) . . ?
C9 C7 N8 120.8(5) . . ?
C9 C7 C6 125.9(5) . . ?
N8 C7 C6 113.1(5) . . ?
C12 N8 C7 120.0(4) . . ?
C12 N8 Pt1 125.5(3) . . ?
C7 N8 Pt1 114.0(3) . . ?
C7 C9 C10 119.1(5) . . ?
C7 C9 H9 120.5 . . ?
C10 C9 H9 120.5 . . ?
C11 C10 C9 120.0(5) . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C10 C11 C12 119.8(5) . . ?
C10 C11 H11 120.1 . . ?
C12 C11 H11 120.1 . . ?
N8 C12 C11 120.2(5) . . ?
N8 C12 N13 120.6(5) . . ?
C11 C12 N13 119.1(5) . . ?
C14 N13 C12 132.2(4) . . ?
C14 N13 C31 112.9(4) . . ?
C12 N13 C31 114.7(4) . . ?
N15 C14 C16 119.6(5) . . ?
N15 C14 N13 121.6(5) . . ?
C16 C14 N13 118.8(5) . . ?
C14 N15 C19 120.0(5) . . ?
C14 N15 Pt1 125.1(4) . . ?
C19 N15 Pt1 114.9(3) . . ?
C17 C16 C14 119.6(5) . . ?
C17 C16 H16 120.2 . . ?
C14 C16 H16 120.2 . . ?
C16 C17 C18 120.4(5) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 H17 119.8 . . ?
C19 C18 C17 119.1(6) . . ?
C19 C18 H18 120.4 . . ?
C17 C18 H18 120.4 . . ?
C18 C19 N15 121.2(5) . . ?
C18 C19 C20 125.4(5) . . ?
N15 C19 C20 113.4(4) . . ?
C25 C20 C21 121.8(5) . . ?
C25 C20 C19 121.0(5) . . ?
C21 C20 C19 116.9(5) . . ?
C22 C21 C20 115.8(5) . . ?
C22 C21 Pt1 130.8(4) . . ?
C20 C21 Pt1 112.9(4) . . ?
C23 C22 C21 122.6(5) . . ?
C23 C22 H22 118.7 . . ?
C21 C22 H22 118.7 . . ?
C24 C23 C22 120.7(5) . . ?
C24 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
C23 C24 C25 119.0(5) . . ?
C23 C24 H24 120.5 . . ?
C25 C24 H24 120.5 . . ?
C20 C25 C24 120.1(5) . . ?
C20 C25 H25 119.9 . . ?
C24 C25 H25 119.9 . . ?
C32 C31 C36 120.9(5) . . ?
C32 C31 N13 119.9(5) . . ?
C36 C31 N13 118.8(5) . . ?
C31 C32 C33 119.9(5) . . ?
C31 C32 H32 120.1 . . ?
C33 C32 H32 120.1 . . ?
C34 C33 C32 119.6(5) . . ?
C34 C33 H33 120.2 . . ?
C32 C33 H33 120.2 . . ?
O1 C34 C33 124.8(5) . . ?
O1 C34 C35 115.0(5) . . ?
C33 C34 C35 120.3(5) . . ?
C36 C35 C34 119.9(5) . . ?
C36 C35 H35 120.1 . . ?
C34 C35 H35 120.1 . . ?
C31 C36 C35 119.4(5) . . ?
C31 C36 H36 120.3 . . ?
C35 C36 H36 120.3 . . ?
O1 C37 H37A 109.5 . . ?
O1 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
O1 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C34 O1 C37 117.1(4) . . ?

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
C21 Pt1 C1 C2 -18.0(6) . . . . ?
N8 Pt1 C1 C2 169.9(5) . . . . ?
N15 Pt1 C1 C2 152.1(18) . . . . ?
C21 Pt1 C1 C6 161.3(4) . . . . ?
N8 Pt1 C1 C6 -10.9(4) . . . . ?
N15 Pt1 C1 C6 -29(2) . . . . ?
C6 C1 C2 C3 -5.0(8) . . . . ?
Pt1 C1 C2 C3 174.2(4) . . . . ?
C1 C2 C3 C4 0.1(9) . . . . ?
C2 C3 C4 C5 4.0(9) . . . . ?
C3 C4 C5 C6 -2.7(9) . . . . ?
C4 C5 C6 C1 -2.6(9) . . . . ?
C4 C5 C6 C7 175.7(5) . . . . ?
C2 C1 C6 C5 6.2(8) . . . . ?
Pt1 C1 C6 C5 -173.1(4) . . . . ?
C2 C1 C6 C7 -172.1(5) . . . . ?
Pt1 C1 C6 C7 8.5(6) . . . . ?
C5 C6 C7 C9 -2.2(8) . . . . ?
C1 C6 C7 C9 176.2(5) . . . . ?
C5 C6 C7 N8 -177.0(5) . . . . ?
C1 C6 C7 N8 1.4(7) . . . . ?
C9 C7 N8 C12 1.8(7) . . . . ?
C6 C7 N8 C12 176.9(4) . . . . ?
C9 C7 N8 Pt1 174.4(4) . . . . ?
C6 C7 N8 Pt1 -10.5(5) . . . . ?
C1 Pt1 N8 C12 -175.8(4) . . . . ?
C21 Pt1 N8 C12 57.9(13) . . . . ?
N15 Pt1 N8 C12 2.6(4) . . . . ?
C1 Pt1 N8 C7 12.1(4) . . . . ?
C21 Pt1 N8 C7 -114.1(11) . . . . ?
N15 Pt1 N8 C7 -169.5(3) . . . . ?
N8 C7 C9 C10 -0.1(8) . . . . ?
C6 C7 C9 C10 -174.5(5) . . . . ?
C7 C9 C10 C11 -0.7(8) . . . . ?
C9 C10 C11 C12 -0.3(8) . . . . ?
C7 N8 C12 C11 -2.8(7) . . . . ?
Pt1 N8 C12 C11 -174.5(4) . . . . ?
C7 N8 C12 N13 179.2(4) . . . . ?
Pt1 N8 C12 N13 7.5(6) . . . . ?
C10 C11 C12 N8 2.1(7) . . . . ?
C10 C11 C12 N13 -179.9(5) . . . . ?
N8 C12 N13 C14 -19.3(8) . . . . ?
C11 C12 N13 C14 162.7(5) . . . . ?
N8 C12 N13 C31 167.5(4) . . . . ?
C11 C12 N13 C31 -10.5(7) . . . . ?
C12 N13 C14 N15 15.4(8) . . . . ?
C31 N13 C14 N15 -171.3(4) . . . . ?
C12 N13 C14 C16 -166.3(5) . . . . ?
C31 N13 C14 C16 7.1(7) . . . . ?
C16 C14 N15 C19 -0.7(7) . . . . ?
N13 C14 N15 C19 177.7(5) . . . . ?
C16 C14 N15 Pt1 -178.6(4) . . . . ?
N13 C14 N15 Pt1 -0.3(7) . . . . ?
C1 Pt1 N15 C14 11(2) . . . . ?
C21 Pt1 N15 C14 -178.4(4) . . . . ?
N8 Pt1 N15 C14 -6.3(4) . . . . ?
C1 Pt1 N15 C19 -166.7(19) . . . . ?
C21 Pt1 N15 C19 3.5(4) . . . . ?
N8 Pt1 N15 C19 175.7(3) . . . . ?
N15 C14 C16 C17 1.8(8) . . . . ?
N13 C14 C16 C17 -176.6(5) . . . . ?
C14 C16 C17 C18 -0.7(9) . . . . ?
C16 C17 C18 C19 -1.7(9) . . . . ?
C17 C18 C19 N15 2.9(8) . . . . ?
C17 C18 C19 C20 -176.4(5) . . . . ?
C14 N15 C19 C18 -1.7(7) . . . . ?
Pt1 N15 C19 C18 176.5(4) . . . . ?
C14 N15 C19 C20 177.7(4) . . . . ?
Pt1 N15 C19 C20 -4.2(5) . . . . ?
C18 C19 C20 C25 8.1(8) . . . . ?
N15 C19 C20 C25 -171.2(5) . . . . ?
C18 C19 C20 C21 -178.2(5) . . . . ?
N15 C19 C20 C21 2.4(7) . . . . ?
C25 C20 C21 C22 1.0(7) . . . . ?
C19 C20 C21 C22 -172.6(4) . . . . ?
C25 C20 C21 Pt1 174.1(4) . . . . ?
C19 C20 C21 Pt1 0.5(6) . . . . ?
C1 Pt1 C21 C22 -11.3(5) . . . . ?
N8 Pt1 C21 C22 113.5(11) . . . . ?
N15 Pt1 C21 C22 169.6(5) . . . . ?
C1 Pt1 C21 C20 177.0(4) . . . . ?
N8 Pt1 C21 C20 -58.2(13) . . . . ?
N15 Pt1 C21 C20 -2.1(4) . . . . ?
C20 C21 C22 C23 -0.8(8) . . . . ?
Pt1 C21 C22 C23 -172.3(4) . . . . ?
C21 C22 C23 C24 0.3(9) . . . . ?
C22 C23 C24 C25 -0.1(9) . . . . ?
C21 C20 C25 C24 -0.8(8) . . . . ?
C19 C20 C25 C24 172.5(5) . . . . ?
C23 C24 C25 C20 0.3(8) . . . . ?
C14 N13 C31 C32 84.5(6) . . . . ?
C12 N13 C31 C32 -101.0(6) . . . . ?
C14 N13 C31 C36 -88.8(6) . . . . ?
C12 N13 C31 C36 85.8(6) . . . . ?
C36 C31 C32 C33 2.6(8) . . . . ?
N13 C31 C32 C33 -170.5(5) . . . . ?
C31 C32 C33 C34 -0.7(8) . . . . ?
C32 C33 C34 O1 177.8(5) . . . . ?
C32 C33 C34 C35 -2.2(8) . . . . ?
O1 C34 C35 C36 -176.8(5) . . . . ?
C33 C34 C35 C36 3.2(9) . . . . ?
C32 C31 C36 C35 -1.5(9) . . . . ?
N13 C31 C36 C35 171.7(5) . . . . ?
C34 C35 C36 C31 -1.4(9) . . . . ?
C33 C34 O1 C37 -18.6(8) . . . . ?
C35 C34 O1 C37 161.4(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.988
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.988
_refine_diff_density_max         1.811
_refine_diff_density_min         -0.869
_refine_diff_density_rms         0.123
####################################################################### 
# 
# 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_dan9715
_database_code_depnum_ccdc_archive 'CCDC 2055266'
loop_
_audit_author_name
_audit_author_address
'Constantin G. Daniliuc'
;Organisch Chemisches Institut WWU University of Muenster
Germany
;
_audit_update_record             
;
2021-01-11 deposited with the CCDC.	2021-01-20 downloaded from the CCDC.
;

_audit_creation_method           'APEX3 v2016.1-0'
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C29 H21 N3 O Pd'
_chemical_formula_iupac          ?
_chemical_formula_weight         533.89

_chemical_melting_point          ?

_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.2713(2)
_cell_length_b                   11.5997(2)
_cell_length_c                   11.9314(2)
_cell_angle_alpha                118.3680(10)
_cell_angle_beta                 92.8690(10)
_cell_angle_gamma                106.8240(10)
_cell_volume                     1053.60(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7813
_cell_measurement_theta_min      4.3197
_cell_measurement_theta_max      66.7463
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.030
_exptl_crystal_density_diffrn    1.683
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             540

_exptl_absorpt_coefficient_mu    7.336
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
Bruker AXS (2014). SADABS, Version 2014/5, Bruker AXS Inc., Madison, Wisconsin,
USA.
;
_exptl_absorpt_correction_T_min  0.58
_exptl_absorpt_correction_T_max  0.81

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              'fine-focus sealed tube'

_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device_type  'Kappa CCD APEXII'
_diffrn_measurement_method       'phi / omega scans'

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            15777
_diffrn_reflns_av_R_equivalents  0.0535
_diffrn_reflns_av_unetI/netI     0.0450
_diffrn_reflns_theta_min         4.32
_diffrn_reflns_theta_max         66.74
_diffrn_reflns_theta_full        66.74
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14

_refine_special_details          
;

Reflections were merged by SHELXL according to the crystal
class for the calculation of statistics and refinement.

_reflns_Friedel_fraction is defined as the number of unique
Friedel pairs measured divided by the number that would be
possible theoretically, ignoring centric projections and
systematic absences.
;

_reflns_number_total             3699
_reflns_number_gt                3334
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0369
_refine_ls_R_factor_gt           0.0321
_refine_ls_wR_factor_gt          0.0777
_refine_ls_wR_factor_ref         0.0795
_refine_ls_goodness_of_fit_ref   1.121
_refine_ls_restrained_S_all      1.121
_refine_ls_number_reflns         3699
_refine_ls_number_parameters     308
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0332P)²+1.1860P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.485
_refine_diff_density_min         -0.612
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.1215 3.9337 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'APEX3 v2016.1-0 (Bruker AXS Inc., 2016)'
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'APEX3 v2016.1-0 (Bruker AXS Inc., 2016)'
_computing_publication_material  'APEX3 v2016.1-0 (Bruker AXS Inc., 2016)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd Pd1 0.72277(3) 1.03142(3) 0.59471(2) 0.01200(10) Uani d . . . 1 . .
O O1 0.1600(3) 0.1257(3) 0.0709(2) 0.0192(6) Uani d . . . 1 . .
C C1 0.7273(4) 1.1611(4) 0.7829(3) 0.0154(7) Uani d . . . 1 . .
C C2 0.8408(4) 1.2846(4) 0.8821(3) 0.0162(8) Uani d . . . 1 . .
H H2 0.9379 1.3181 0.8642 0.019 Uiso calc U . R 1 . .
C C3 0.8157(5) 1.3600(4) 1.0068(3) 0.0187(8) Uani d . . . 1 . .
H H3 0.8952 1.4437 1.072 0.022 Uiso calc U . R 1 . .
C C4 0.6753(5) 1.3135(4) 1.0360(3) 0.0204(8) Uani d . . . 1 . .
H H4 0.6561 1.3673 1.1194 0.024 Uiso calc U . R 1 . .
C C5 0.5631(5) 1.1869(4) 0.9414(4) 0.0187(8) Uani d . . . 1 . .
H H5 0.4676 1.1525 0.961 0.022 Uiso calc U . R 1 . .
C C6 0.5903(4) 1.1102(4) 0.8177(3) 0.0138(7) Uani d . . . 1 . .
C C7 0.4835(4) 0.9656(4) 0.7229(3) 0.0157(7) Uani d . . . 1 . .
N N8 0.5301(4) 0.9004(3) 0.6094(3) 0.0136(6) Uani d . . . 1 . .
C C9 0.3534(4) 0.8949(4) 0.7478(3) 0.0169(8) Uani d . . . 1 . .
H H9 0.3216 0.9409 0.8269 0.02 Uiso calc U . R 1 . .
C C10 0.2698(4) 0.7552(4) 0.6549(4) 0.0163(8) Uani d . . . 1 . .
H H10 0.1808 0.7045 0.6706 0.02 Uiso calc U . R 1 . .
C C11 0.3164(4) 0.6907(4) 0.5400(3) 0.0157(7) Uani d . . . 1 . .
H H11 0.2597 0.5952 0.4763 0.019 Uiso calc U . R 1 . .
C C12 0.4480(4) 0.7665(4) 0.5172(3) 0.0133(7) Uani d . . . 1 . .
N N13 0.4939(4) 0.6982(3) 0.3993(3) 0.0143(6) Uani d . . . 1 . .
C C14 0.6026(4) 0.7494(4) 0.3396(3) 0.0157(7) Uani d . . . 1 . .
N N15 0.7032(4) 0.8823(3) 0.4035(3) 0.0143(6) Uani d . . . 1 . .
C C16 0.6069(5) 0.6574(4) 0.2114(4) 0.0197(8) Uani d . . . 1 . .
H H16 0.5355 0.5636 0.1653 0.024 Uiso calc U . R 1 . .
C C17 0.7145(5) 0.7030(4) 0.1522(3) 0.0192(8) Uani d . . . 1 . .
H H17 0.7171 0.6407 0.0651 0.023 Uiso calc U . R 1 . .
C C18 0.8185(5) 0.8387(4) 0.2193(4) 0.0209(8) Uani d . . . 1 . .
H H18 0.8945 0.8704 0.1797 0.025 Uiso calc U . R 1 . .
C C19 0.8104(4) 0.9286(4) 0.3459(3) 0.0141(7) Uani d . . . 1 . .
C C20 0.9135(4) 1.0765(4) 0.4284(3) 0.0173(8) Uani d . . . 1 . .
C C21 0.8942(4) 1.1518(4) 0.5577(3) 0.0168(8) Uani d . . . 1 . .
C C22 0.9874(4) 1.2934(4) 0.6313(3) 0.0159(7) Uani d . . . 1 . .
H H22 0.9774 1.3474 0.7182 0.019 Uiso calc U . R 1 . .
C C23 1.0940(5) 1.3582(4) 0.5827(4) 0.0205(8) Uani d . . . 1 . .
H H23 1.1542 1.4552 0.6358 0.025 Uiso calc U . R 1 . .
C C24 1.1132(5) 1.2820(4) 0.4568(4) 0.0204(8) Uani d . . . 1 . .
H H24 1.1874 1.3256 0.4236 0.024 Uiso calc U . R 1 . .
C C25 1.0216(5) 1.1405(4) 0.3799(4) 0.0198(8) Uani d . . . 1 . .
H H25 1.0333 1.0873 0.2934 0.024 Uiso calc U . R 1 . .
C C31 0.4056(4) 0.5486(4) 0.3183(3) 0.0157(8) Uani d . . . 1 . .
C C32 0.2696(4) 0.5018(4) 0.2307(3) 0.0167(8) Uani d . . . 1 . .
H H32 0.2317 0.5674 0.2258 0.02 Uiso calc U . R 1 . .
C C33 0.1887(5) 0.3599(4) 0.1505(3) 0.0172(8) Uani d . . . 1 . .
H H33 0.0944 0.3279 0.0912 0.021 Uiso calc U . R 1 . .
C C34 0.2458(4) 0.2634(4) 0.1565(3) 0.0143(7) Uani d . . . 1 . .
C C35 0.3818(4) 0.3104(4) 0.2460(3) 0.0156(7) Uani d . . . 1 . .
H H35 0.42 0.2453 0.2518 0.019 Uiso calc U . R 1 . .
C C36 0.4612(4) 0.4542(4) 0.3268(3) 0.0147(7) Uani d . . . 1 . .
H H36 0.5541 0.4874 0.3881 0.018 Uiso calc U . R 1 . .
C C37 0.2100(5) 0.0235(4) 0.0797(4) 0.0198(8) Uani d . . . 1 . .
H H37A 0.3148 0.0356 0.0643 0.03 Uiso calc U . R 1 . .
H H37B 0.1395 -0.0709 0.0138 0.03 Uiso calc U . R 1 . .
H H37C 0.2097 0.0362 0.1669 0.03 Uiso calc U . R 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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Pd1 C21 . 2.011(4) ?
Pd1 C1 . 2.012(3) ?
Pd1 N8 . 2.060(3) ?
Pd1 N15 . 2.063(3) ?
O1 C34 . 1.364(4) ?
O1 C37 . 1.435(4) ?
C1 C2 . 1.397(5) ?
C1 C6 . 1.410(5) ?
C2 C3 . 1.396(5) ?
C2 H2 . 0.95 ?
C3 C4 . 1.387(6) ?
C3 H3 . 0.95 ?
C4 C5 . 1.392(5) ?
C4 H4 . 0.95 ?
C5 C6 . 1.397(5) ?
C5 H5 . 0.95 ?
C6 C7 . 1.482(5) ?
C7 N8 . 1.366(5) ?
C7 C9 . 1.383(5) ?
N8 C12 . 1.345(5) ?
C9 C10 . 1.391(5) ?
C9 H9 . 0.95 ?
C10 C11 . 1.378(5) ?
C10 H10 . 0.95 ?
C11 C12 . 1.406(5) ?
C11 H11 . 0.95 ?
C12 N13 . 1.408(4) ?
N13 C14 . 1.415(5) ?
N13 C31 . 1.456(4) ?
C14 N15 . 1.344(5) ?
C14 C16 . 1.400(5) ?
N15 C19 . 1.364(5) ?
C16 C17 . 1.376(5) ?
C16 H16 . 0.95 ?
C17 C18 . 1.376(6) ?
C17 H17 . 0.95 ?
C18 C19 . 1.391(5) ?
C18 H18 . 0.95 ?
C19 C20 . 1.476(5) ?
C20 C25 . 1.388(5) ?
C20 C21 . 1.418(5) ?
C21 C22 . 1.395(5) ?
C22 C23 . 1.385(5) ?
C22 H22 . 0.95 ?
C23 C24 . 1.388(5) ?
C23 H23 . 0.95 ?
C24 C25 . 1.393(5) ?
C24 H24 . 0.95 ?
C25 H25 . 0.95 ?
C31 C36 . 1.380(5) ?
C31 C32 . 1.381(5) ?
C32 C33 . 1.380(5) ?
C32 H32 . 0.95 ?
C33 C34 . 1.398(5) ?
C33 H33 . 0.95 ?
C34 C35 . 1.393(5) ?
C35 C36 . 1.395(5) ?
C35 H35 . 0.95 ?
C36 H36 . 0.95 ?
C37 H37A . 0.98 ?
C37 H37B . 0.98 ?
C37 H37C . 0.98 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C21 Pd1 C1 . . 102.63(15) ?
C21 Pd1 N8 . . 172.41(13) ?
C1 Pd1 N8 . . 82.73(13) ?
C21 Pd1 N15 . . 83.07(13) ?
C1 Pd1 N15 . . 174.20(14) ?
N8 Pd1 N15 . . 91.70(12) ?
C34 O1 C37 . . 117.1(3) ?
C2 C1 C6 . . 116.6(3) ?
C2 C1 Pd1 . . 132.1(3) ?
C6 C1 Pd1 . . 111.2(3) ?
C3 C2 C1 . . 121.9(4) ?
C3 C2 H2 . . 119.1 ?
C1 C2 H2 . . 119.1 ?
C4 C3 C2 . . 120.4(3) ?
C4 C3 H3 . . 119.8 ?
C2 C3 H3 . . 119.8 ?
C3 C4 C5 . . 119.0(3) ?
C3 C4 H4 . . 120.5 ?
C5 C4 H4 . . 120.5 ?
C4 C5 C6 . . 120.3(4) ?
C4 C5 H5 . . 119.9 ?
C6 C5 H5 . . 119.9 ?
C5 C6 C1 . . 121.5(3) ?
C5 C6 C7 . . 121.0(3) ?
C1 C6 C7 . . 117.2(3) ?
N8 C7 C9 . . 121.1(3) ?
N8 C7 C6 . . 114.4(3) ?
C9 C7 C6 . . 124.3(3) ?
C12 N8 C7 . . 120.7(3) ?
C12 N8 Pd1 . . 126.1(2) ?
C7 N8 Pd1 . . 113.0(2) ?
C7 C9 C10 . . 118.8(3) ?
C7 C9 H9 . . 120.6 ?
C10 C9 H9 . . 120.6 ?
C11 C10 C9 . . 119.9(3) ?
C11 C10 H10 . . 120.1 ?
C9 C10 H10 . . 120.1 ?
C10 C11 C12 . . 119.8(3) ?
C10 C11 H11 . . 120.1 ?
C12 C11 H11 . . 120.1 ?
N8 C12 C11 . . 119.8(3) ?
N8 C12 N13 . . 121.4(3) ?
C11 C12 N13 . . 118.8(3) ?
C12 N13 C14 . . 132.0(3) ?
C12 N13 C31 . . 114.5(3) ?
C14 N13 C31 . . 113.3(3) ?
N15 C14 C16 . . 119.5(3) ?
N15 C14 N13 . . 121.9(3) ?
C16 C14 N13 . . 118.6(3) ?
C14 N15 C19 . . 121.1(3) ?
C14 N15 Pd1 . . 125.6(2) ?
C19 N15 Pd1 . . 113.2(2) ?
C17 C16 C14 . . 120.0(4) ?
C17 C16 H16 . . 120.0 ?
C14 C16 H16 . . 120.0 ?
C16 C17 C18 . . 120.0(3) ?
C16 C17 H17 . . 120.0 ?
C18 C17 H17 . . 120.0 ?
C17 C18 C19 . . 118.9(4) ?
C17 C18 H18 . . 120.6 ?
C19 C18 H18 . . 120.6 ?
N15 C19 C18 . . 120.5(3) ?
N15 C19 C20 . . 114.8(3) ?
C18 C19 C20 . . 124.6(3) ?
C25 C20 C21 . . 121.4(3) ?
C25 C20 C19 . . 121.2(3) ?
C21 C20 C19 . . 117.4(3) ?
C22 C21 C20 . . 116.3(3) ?
C22 C21 Pd1 . . 132.2(3) ?
C20 C21 Pd1 . . 111.4(3) ?
C23 C22 C21 . . 122.6(3) ?
C23 C22 H22 . . 118.7 ?
C21 C22 H22 . . 118.7 ?
C22 C23 C24 . . 120.3(4) ?
C22 C23 H23 . . 119.9 ?
C24 C23 H23 . . 119.9 ?
C23 C24 C25 . . 118.9(3) ?
C23 C24 H24 . . 120.6 ?
C25 C24 H24 . . 120.6 ?
C20 C25 C24 . . 120.6(3) ?
C20 C25 H25 . . 119.7 ?
C24 C25 H25 . . 119.7 ?
C36 C31 C32 . . 120.4(3) ?
C36 C31 N13 . . 119.5(3) ?
C32 C31 N13 . . 120.1(3) ?
C33 C32 C31 . . 120.2(3) ?
C33 C32 H32 . . 119.9 ?
C31 C32 H32 . . 119.9 ?
C32 C33 C34 . . 119.9(3) ?
C32 C33 H33 . . 120.1 ?
C34 C33 H33 . . 120.1 ?
O1 C34 C35 . . 124.4(3) ?
O1 C34 C33 . . 115.5(3) ?
C35 C34 C33 . . 120.1(3) ?
C34 C35 C36 . . 119.1(3) ?
C34 C35 H35 . . 120.4 ?
C36 C35 H35 . . 120.4 ?
C31 C36 C35 . . 120.4(4) ?
C31 C36 H36 . . 119.8 ?
C35 C36 H36 . . 119.8 ?
O1 C37 H37A . . 109.5 ?
O1 C37 H37B . . 109.5 ?
H37A C37 H37B . . 109.5 ?
O1 C37 H37C . . 109.5 ?
H37A C37 H37C . . 109.5 ?
H37B C37 H37C . . 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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C6 C1 C2 C3 . . . . -5.0(5) ?
Pd1 C1 C2 C3 . . . . 178.3(3) ?
C1 C2 C3 C4 . . . . 0.2(6) ?
C2 C3 C4 C5 . . . . 3.3(6) ?
C3 C4 C5 C6 . . . . -1.8(6) ?
C4 C5 C6 C1 . . . . -3.2(6) ?
C4 C5 C6 C7 . . . . 170.4(3) ?
C2 C1 C6 C5 . . . . 6.5(5) ?
Pd1 C1 C6 C5 . . . . -176.1(3) ?
C2 C1 C6 C7 . . . . -167.3(3) ?
Pd1 C1 C6 C7 . . . . 10.1(4) ?
C5 C6 C7 N8 . . . . -176.0(3) ?
C1 C6 C7 N8 . . . . -2.2(5) ?
C5 C6 C7 C9 . . . . -1.1(6) ?
C1 C6 C7 C9 . . . . 172.7(3) ?
C9 C7 N8 C12 . . . . 1.7(5) ?
C6 C7 N8 C12 . . . . 176.8(3) ?
C9 C7 N8 Pd1 . . . . 178.1(3) ?
C6 C7 N8 Pd1 . . . . -6.8(4) ?
N8 C7 C9 C10 . . . . 0.0(6) ?
C6 C7 C9 C10 . . . . -174.5(3) ?
C7 C9 C10 C11 . . . . -0.8(6) ?
C9 C10 C11 C12 . . . . -0.1(6) ?
C7 N8 C12 C11 . . . . -2.7(5) ?
Pd1 N8 C12 C11 . . . . -178.5(3) ?
C7 N8 C12 N13 . . . . 179.5(3) ?
Pd1 N8 C12 N13 . . . . 3.7(5) ?
C10 C11 C12 N8 . . . . 1.9(5) ?
C10 C11 C12 N13 . . . . 179.7(3) ?
N8 C12 N13 C14 . . . . -13.7(6) ?
C11 C12 N13 C14 . . . . 168.5(4) ?
N8 C12 N13 C31 . . . . 171.8(3) ?
C11 C12 N13 C31 . . . . -6.0(5) ?
C12 N13 C14 N15 . . . . 10.9(6) ?
C31 N13 C14 N15 . . . . -174.5(3) ?
C12 N13 C14 C16 . . . . -170.6(4) ?
C31 N13 C14 C16 . . . . 4.0(5) ?
C16 C14 N15 C19 . . . . -0.6(5) ?
N13 C14 N15 C19 . . . . 177.9(3) ?
C16 C14 N15 Pd1 . . . . -177.1(3) ?
N13 C14 N15 Pd1 . . . . 1.4(5) ?
N15 C14 C16 C17 . . . . 0.6(6) ?
N13 C14 C16 C17 . . . . -178.0(4) ?
C14 C16 C17 C18 . . . . 0.3(6) ?
C16 C17 C18 C19 . . . . -1.2(6) ?
C14 N15 C19 C18 . . . . -0.3(5) ?
Pd1 N15 C19 C18 . . . . 176.6(3) ?
C14 N15 C19 C20 . . . . -179.6(3) ?
Pd1 N15 C19 C20 . . . . -2.7(4) ?
C17 C18 C19 N15 . . . . 1.2(6) ?
C17 C18 C19 C20 . . . . -179.6(4) ?
N15 C19 C20 C25 . . . . -175.8(4) ?
C18 C19 C20 C25 . . . . 4.9(6) ?
N15 C19 C20 C21 . . . . 2.1(5) ?
C18 C19 C20 C21 . . . . -177.2(4) ?
C25 C20 C21 C22 . . . . 1.2(6) ?
C19 C20 C21 C22 . . . . -176.7(3) ?
C25 C20 C21 Pd1 . . . . 177.5(3) ?
C19 C20 C21 Pd1 . . . . -0.4(4) ?
C20 C21 C22 C23 . . . . -0.3(6) ?
Pd1 C21 C22 C23 . . . . -175.7(3) ?
C21 C22 C23 C24 . . . . -0.9(6) ?
C22 C23 C24 C25 . . . . 1.2(6) ?
C21 C20 C25 C24 . . . . -0.9(6) ?
C19 C20 C25 C24 . . . . 176.9(4) ?
C23 C24 C25 C20 . . . . -0.3(6) ?
C12 N13 C31 C36 . . . . -95.2(4) ?
C14 N13 C31 C36 . . . . 89.2(4) ?
C12 N13 C31 C32 . . . . 86.8(4) ?
C14 N13 C31 C32 . . . . -88.8(4) ?
C36 C31 C32 C33 . . . . -0.4(5) ?
N13 C31 C32 C33 . . . . 177.6(3) ?
C31 C32 C33 C34 . . . . -1.0(5) ?
C37 O1 C34 C35 . . . . 3.7(5) ?
C37 O1 C34 C33 . . . . -176.3(3) ?
C32 C33 C34 O1 . . . . -178.2(3) ?
C32 C33 C34 C35 . . . . 1.8(5) ?
O1 C34 C35 C36 . . . . 178.7(3) ?
C33 C34 C35 C36 . . . . -1.3(5) ?
C32 C31 C36 C35 . . . . 0.8(5) ?
N13 C31 C36 C35 . . . . -177.1(3) ?
C34 C35 C36 C31 . . . . 0.0(5) ?

####################################################################### 
# 
# 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_dan9178
_database_code_depnum_ccdc_archive 'CCDC 2024155'
loop_
_audit_author_name
_audit_author_address
'Constantin G. Daniliuc'
;Organisch Chemisches Institut WWU University of Muenster
Germany
;
_audit_update_record             
;
2020-08-19 deposited with the CCDC.	2021-01-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C29 H17 F4 N3 O Pt'
_chemical_formula_weight         694.55

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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.6007(2)
_cell_length_b                   11.7181(2)
_cell_length_c                   12.0959(3)
_cell_angle_alpha                118.283(1)
_cell_angle_beta                 95.325(1)
_cell_angle_gamma                104.556(1)
_cell_volume                     1123.48(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    3806
_cell_measurement_theta_min      4.08
_cell_measurement_theta_max      28.28

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.053
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             668
_exptl_absorpt_coefficient_mu    6.309
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3651
_exptl_absorpt_correction_T_max  0.7864
_exptl_absorpt_process_details   
'Denzo (Otwinowski, Borek, Majewski & Minor, 2003)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode Nonius FR591'
_diffrn_radiation_monochromator  'Montel mirror'
_diffrn_measurement_device_type  'Nonius KappaCCD APEXII'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            11240
_diffrn_reflns_av_R_equivalents  0.036
_diffrn_reflns_av_sigmaI/netI    0.0245
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         4.19
_diffrn_reflns_theta_max         25.00
_reflns_number_total             3910
_reflns_number_gt                3831
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Collect (Nonius B.V., 1998)'
_computing_cell_refinement       'Collect (Nonius B.V., 1998)'
_computing_data_reduction        'Denzo-SMN (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'XP-SHELXL-2013 (Sheldrick, 2013)'
_computing_publication_material  'SHELXL-2013 (Sheldrick, 2013)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0377P)²+2.4820P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3910
_refine_ls_number_parameters     344
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0247
_refine_ls_R_factor_gt           0.0241
_refine_ls_wR_factor_ref         0.0628
_refine_ls_wR_factor_gt          0.0621
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.042
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.288325(14) -0.515924(13) 0.415725(12) 0.02388(7) Uani 1 1 d . . .
F1 F -0.1448(3) -0.9618(3) 0.3513(3) 0.0512(7) Uani 1 1 d . . .
F2 F 0.0743(3) -0.9569(3) -0.0779(2) 0.0403(6) Uani 1 1 d . . .
F3 F 0.0036(4) -0.5561(3) 0.7518(3) 0.0536(8) Uani 1 1 d . . .
F4 F 0.5477(3) -0.6471(3) 0.0324(3) 0.0494(7) Uani 1 1 d . . .
C1 C 0.1272(5) -0.6281(4) 0.4545(4) 0.0270(8) Uani 1 1 d . . .
C2 C 0.0383(5) -0.7667(5) 0.3793(4) 0.0338(10) Uani 1 1 d . . .
H2 H 0.0459 -0.8208 0.2932 0.041 Uiso 1 1 calc R . .
C3 C -0.0599(5) -0.8255(5) 0.4287(5) 0.0380(10) Uani 1 1 d . . .
C4 C -0.0762(5) -0.7567(5) 0.5520(5) 0.0407(11) Uani 1 1 d . . .
H4 H -0.1451 -0.7995 0.5839 0.049 Uiso 1 1 calc R . .
C5 C 0.0144(5) -0.6209(5) 0.6268(4) 0.0375(10) Uani 1 1 d . . .
C6 C 0.1121(5) -0.5534(5) 0.5827(4) 0.0306(9) Uani 1 1 d . . .
C7 C 0.2095(5) -0.4087(5) 0.6633(4) 0.0323(9) Uani 1 1 d . . .
N8 N 0.3088(4) -0.3690(4) 0.6035(3) 0.0270(7) Uani 1 1 d . . .
C9 C 0.2050(6) -0.3172(5) 0.7872(4) 0.0401(11) Uani 1 1 d . . .
H9 H 0.1366 -0.3459 0.8284 0.048 Uiso 1 1 calc R . .
C10 C 0.3018(6) -0.1833(5) 0.8499(4) 0.0423(11) Uani 1 1 d . . .
H10 H 0.2996 -0.1191 0.9348 0.051 Uiso 1 1 calc R . .
C11 C 0.4010(6) -0.1426(5) 0.7904(4) 0.0378(10) Uani 1 1 d . . .
H11 H 0.4678 -0.0506 0.8340 0.045 Uiso 1 1 calc R . .
C12 C 0.4033(5) -0.2387(4) 0.6635(4) 0.0295(9) Uani 1 1 d . . .
N13 N 0.5055(4) -0.1932(4) 0.6055(3) 0.0289(7) Uani 1 1 d . . .
C14 C 0.5467(5) -0.2627(4) 0.4884(4) 0.0272(8) Uani 1 1 d . . .
N15 N 0.4683(4) -0.3950(4) 0.3975(3) 0.0253(7) Uani 1 1 d . . .
C16 C 0.6701(5) -0.1892(4) 0.4663(4) 0.0307(9) Uani 1 1 d . . .
H16 H 0.7240 -0.0955 0.5292 0.037 Uiso 1 1 calc R . .
C17 C 0.7117(5) -0.2539(4) 0.3533(4) 0.0309(9) Uani 1 1 d . . .
H17 H 0.7940 -0.2047 0.3371 0.037 Uiso 1 1 calc R . .
C18 C 0.6337(5) -0.3914(4) 0.2624(4) 0.0326(9) Uani 1 1 d . . .
H18 H 0.6643 -0.4377 0.1852 0.039 Uiso 1 1 calc R . .
C19 C 0.5123(5) -0.4595(4) 0.2853(4) 0.0274(8) Uani 1 1 d . . .
C20 C 0.4093(5) -0.6001(4) 0.1939(4) 0.0286(9) Uani 1 1 d . . .
C21 C 0.2795(5) -0.6444(4) 0.2308(4) 0.0257(8) Uani 1 1 d . . .
C22 C 0.1663(5) -0.7652(4) 0.1341(4) 0.0286(9) Uani 1 1 d . . .
H22 H 0.0749 -0.7950 0.1531 0.034 Uiso 1 1 calc R . .
C23 C 0.1862(5) -0.8405(4) 0.0131(4) 0.0305(9) Uani 1 1 d . . .
C24 C 0.3147(5) -0.8059(5) -0.0237(4) 0.0358(10) Uani 1 1 d . . .
H24 H 0.3275 -0.8623 -0.1071 0.043 Uiso 1 1 calc R . .
C25 C 0.4229(5) -0.6838(5) 0.0689(4) 0.0341(10) Uani 1 1 d . . .
C31 C 0.5930(5) -0.0470(4) 0.6847(4) 0.0289(8) Uani 1 1 d . . .
C32 C 0.7249(5) -0.0044(4) 0.7743(4) 0.0332(9) Uani 1 1 d . . .
H32 H 0.7597 -0.0704 0.7813 0.040 Uiso 1 1 calc R . .
C33 C 0.8046(5) 0.1342(5) 0.8529(4) 0.0328(9) Uani 1 1 d . . .
H33 H 0.8950 0.1635 0.9136 0.039 Uiso 1 1 calc R . .
C34 C 0.7539(4) 0.2311(4) 0.8438(4) 0.0274(8) Uani 1 1 d . . .
C35 C 0.6231(5) 0.1884(4) 0.7534(4) 0.0300(9) Uani 1 1 d . . .
H35 H 0.5886 0.2540 0.7456 0.036 Uiso 1 1 calc R . .
C36 C 0.5435(5) 0.0486(4) 0.6745(4) 0.0287(8) Uani 1 1 d . . .
H36 H 0.4539 0.0190 0.6129 0.034 Uiso 1 1 calc R . .
O1 O 0.8390(3) 0.3643(3) 0.9291(3) 0.0344(7) Uani 1 1 d . . .
C37 C 0.7936(5) 0.4696(4) 0.9228(5) 0.0364(10) Uani 1 1 d . . .
H37A H 0.7900 0.4571 0.8364 0.055 Uiso 1 1 calc R . .
H37B H 0.8649 0.5603 0.9881 0.055 Uiso 1 1 calc R . .
H37C H 0.6948 0.4632 0.9397 0.055 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 C21 1.997(4) . ?
Pt1 C1 2.009(4) . ?
Pt1 N15 2.044(4) . ?
Pt1 N8 2.050(4) . ?
F1 C3 1.371(5) . ?
F2 C23 1.360(5) . ?
F3 C5 1.362(5) . ?
F4 C25 1.354(5) . ?
C1 C2 1.398(6) . ?
C1 C6 1.418(6) . ?
C2 C3 1.374(7) . ?
C2 H2 0.9500 . ?
C3 C4 1.366(7) . ?
C4 C5 1.379(7) . ?
C4 H4 0.9500 . ?
C5 C6 1.383(7) . ?
C6 C7 1.472(6) . ?
C7 N8 1.368(6) . ?
C7 C9 1.382(6) . ?
N8 C12 1.347(6) . ?
C9 C10 1.382(7) . ?
C9 H9 0.9500 . ?
C10 C11 1.370(7) . ?
C10 H10 0.9500 . ?
C11 C12 1.416(6) . ?
C11 H11 0.9500 . ?
C12 N13 1.399(6) . ?
N13 C14 1.414(5) . ?
N13 C31 1.459(5) . ?
C14 N15 1.350(5) . ?
C14 C16 1.408(6) . ?
N15 C19 1.373(5) . ?
C16 C17 1.369(6) . ?
C16 H16 0.9500 . ?
C17 C18 1.388(6) . ?
C17 H17 0.9500 . ?
C18 C19 1.369(6) . ?
C18 H18 0.9500 . ?
C19 C20 1.472(6) . ?
C20 C25 1.401(6) . ?
C20 C21 1.421(6) . ?
C21 C22 1.405(6) . ?
C22 C23 1.367(6) . ?
C22 H22 0.9500 . ?
C23 C24 1.381(7) . ?
C24 C25 1.378(6) . ?
C24 H24 0.9500 . ?
C31 C36 1.373(6) . ?
C31 C32 1.394(6) . ?
C32 C33 1.381(6) . ?
C32 H32 0.9500 . ?
C33 C34 1.387(6) . ?
C33 H33 0.9500 . ?
C34 O1 1.359(5) . ?
C34 C35 1.390(6) . ?
C35 C36 1.389(6) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
O1 C37 1.438(5) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 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
C21 Pt1 C1 103.38(17) . . ?
C21 Pt1 N15 81.56(15) . . ?
C1 Pt1 N15 172.97(14) . . ?
C21 Pt1 N8 174.50(14) . . ?
C1 Pt1 N8 81.87(16) . . ?
N15 Pt1 N8 93.35(14) . . ?
C2 C1 C6 117.0(4) . . ?
C2 C1 Pt1 130.3(3) . . ?
C6 C1 Pt1 112.6(3) . . ?
C3 C2 C1 120.6(4) . . ?
C3 C2 H2 119.7 . . ?
C1 C2 H2 119.7 . . ?
C4 C3 F1 117.6(4) . . ?
C4 C3 C2 123.9(4) . . ?
F1 C3 C2 118.5(4) . . ?
C3 C4 C5 115.3(4) . . ?
C3 C4 H4 122.3 . . ?
C5 C4 H4 122.3 . . ?
F3 C5 C4 114.7(4) . . ?
F3 C5 C6 121.1(4) . . ?
C4 C5 C6 124.2(4) . . ?
C5 C6 C1 119.0(4) . . ?
C5 C6 C7 124.0(4) . . ?
C1 C6 C7 116.9(4) . . ?
N8 C7 C9 121.1(4) . . ?
N8 C7 C6 113.5(4) . . ?
C9 C7 C6 125.5(4) . . ?
C12 N8 C7 120.7(4) . . ?
C12 N8 Pt1 124.1(3) . . ?
C7 N8 Pt1 115.0(3) . . ?
C7 C9 C10 118.8(5) . . ?
C7 C9 H9 120.6 . . ?
C10 C9 H9 120.6 . . ?
C11 C10 C9 120.5(4) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C10 C11 C12 119.5(4) . . ?
C10 C11 H11 120.2 . . ?
C12 C11 H11 120.2 . . ?
N8 C12 N13 122.6(4) . . ?
N8 C12 C11 119.5(4) . . ?
N13 C12 C11 117.9(4) . . ?
C12 N13 C14 132.5(4) . . ?
C12 N13 C31 113.8(3) . . ?
C14 N13 C31 113.6(3) . . ?
N15 C14 C16 120.1(4) . . ?
N15 C14 N13 121.6(4) . . ?
C16 C14 N13 118.3(4) . . ?
C14 N15 C19 119.9(4) . . ?
C14 N15 Pt1 124.8(3) . . ?
C19 N15 Pt1 115.2(3) . . ?
C17 C16 C14 119.4(4) . . ?
C17 C16 H16 120.3 . . ?
C14 C16 H16 120.3 . . ?
C16 C17 C18 120.1(4) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C19 C18 C17 119.2(4) . . ?
C19 C18 H18 120.4 . . ?
C17 C18 H18 120.4 . . ?
C18 C19 N15 121.2(4) . . ?
C18 C19 C20 126.0(4) . . ?
N15 C19 C20 112.6(4) . . ?
C25 C20 C21 118.9(4) . . ?
C25 C20 C19 123.9(4) . . ?
C21 C20 C19 116.7(4) . . ?
C22 C21 C20 116.9(4) . . ?
C22 C21 Pt1 130.7(3) . . ?
C20 C21 Pt1 112.4(3) . . ?
C23 C22 C21 120.7(4) . . ?
C23 C22 H22 119.6 . . ?
C21 C22 H22 119.6 . . ?
F2 C23 C22 119.1(4) . . ?
F2 C23 C24 116.9(4) . . ?
C22 C23 C24 123.9(4) . . ?
C25 C24 C23 115.4(4) . . ?
C25 C24 H24 122.3 . . ?
C23 C24 H24 122.3 . . ?
F4 C25 C24 115.8(4) . . ?
F4 C25 C20 120.4(4) . . ?
C24 C25 C20 123.8(4) . . ?
C36 C31 C32 120.0(4) . . ?
C36 C31 N13 120.4(4) . . ?
C32 C31 N13 119.6(4) . . ?
C33 C32 C31 119.5(4) . . ?
C33 C32 H32 120.2 . . ?
C31 C32 H32 120.2 . . ?
C32 C33 C34 120.5(4) . . ?
C32 C33 H33 119.7 . . ?
C34 C33 H33 119.7 . . ?
O1 C34 C33 115.2(4) . . ?
O1 C34 C35 125.0(4) . . ?
C33 C34 C35 119.9(4) . . ?
C36 C35 C34 119.3(4) . . ?
C36 C35 H35 120.3 . . ?
C34 C35 H35 120.3 . . ?
C31 C36 C35 120.7(4) . . ?
C31 C36 H36 119.6 . . ?
C35 C36 H36 119.6 . . ?
C34 O1 C37 117.8(3) . . ?
O1 C37 H37A 109.5 . . ?
O1 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
O1 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 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
C21 Pt1 C1 C2 6.4(4) . . . . ?
N15 Pt1 C1 C2 -127.7(10) . . . . ?
N8 Pt1 C1 C2 -175.3(4) . . . . ?
C21 Pt1 C1 C6 -178.6(3) . . . . ?
N15 Pt1 C1 C6 47.3(12) . . . . ?
N8 Pt1 C1 C6 -0.3(3) . . . . ?
C6 C1 C2 C3 0.8(6) . . . . ?
Pt1 C1 C2 C3 175.7(4) . . . . ?
C1 C2 C3 C4 -1.4(8) . . . . ?
C1 C2 C3 F1 179.9(4) . . . . ?
F1 C3 C4 C5 178.4(4) . . . . ?
C2 C3 C4 C5 -0.2(8) . . . . ?
C3 C4 C5 F3 -176.1(4) . . . . ?
C3 C4 C5 C6 2.5(7) . . . . ?
F3 C5 C6 C1 175.5(4) . . . . ?
C4 C5 C6 C1 -3.1(7) . . . . ?
F3 C5 C6 C7 -0.9(7) . . . . ?
C4 C5 C6 C7 -179.5(4) . . . . ?
C2 C1 C6 C5 1.3(6) . . . . ?
Pt1 C1 C6 C5 -174.4(3) . . . . ?
C2 C1 C6 C7 177.9(4) . . . . ?
Pt1 C1 C6 C7 2.2(5) . . . . ?
C5 C6 C7 N8 172.7(4) . . . . ?
C1 C6 C7 N8 -3.7(5) . . . . ?
C5 C6 C7 C9 -7.8(7) . . . . ?
C1 C6 C7 C9 175.7(4) . . . . ?
C9 C7 N8 C12 -1.0(6) . . . . ?
C6 C7 N8 C12 178.4(4) . . . . ?
C9 C7 N8 Pt1 -176.1(3) . . . . ?
C6 C7 N8 Pt1 3.4(4) . . . . ?
C21 Pt1 N8 C12 -13.8(15) . . . . ?
C1 Pt1 N8 C12 -176.7(4) . . . . ?
N15 Pt1 N8 C12 8.5(3) . . . . ?
C21 Pt1 N8 C7 161.1(13) . . . . ?
C1 Pt1 N8 C7 -1.8(3) . . . . ?
N15 Pt1 N8 C7 -176.6(3) . . . . ?
N8 C7 C9 C10 0.7(7) . . . . ?
C6 C7 C9 C10 -178.6(5) . . . . ?
C7 C9 C10 C11 -0.4(8) . . . . ?
C9 C10 C11 C12 0.3(8) . . . . ?
C7 N8 C12 N13 -179.3(4) . . . . ?
Pt1 N8 C12 N13 -4.7(6) . . . . ?
C7 N8 C12 C11 0.9(6) . . . . ?
Pt1 N8 C12 C11 175.5(3) . . . . ?
C10 C11 C12 N8 -0.6(7) . . . . ?
C10 C11 C12 N13 179.6(4) . . . . ?
N8 C12 N13 C14 -6.8(7) . . . . ?
C11 C12 N13 C14 173.0(4) . . . . ?
N8 C12 N13 C31 177.5(4) . . . . ?
C11 C12 N13 C31 -2.7(6) . . . . ?
C12 N13 C14 N15 10.9(7) . . . . ?
C31 N13 C14 N15 -173.4(4) . . . . ?
C12 N13 C14 C16 -171.0(4) . . . . ?
C31 N13 C14 C16 4.7(5) . . . . ?
C16 C14 N15 C19 2.4(6) . . . . ?
N13 C14 N15 C19 -179.6(4) . . . . ?
C16 C14 N15 Pt1 179.3(3) . . . . ?
N13 C14 N15 Pt1 -2.6(5) . . . . ?
C21 Pt1 N15 C14 173.0(3) . . . . ?
C1 Pt1 N15 C14 -51.9(12) . . . . ?
N8 Pt1 N15 C14 -4.9(3) . . . . ?
C21 Pt1 N15 C19 -9.9(3) . . . . ?
C1 Pt1 N15 C19 125.2(11) . . . . ?
N8 Pt1 N15 C19 172.2(3) . . . . ?
N15 C14 C16 C17 -1.5(6) . . . . ?
N13 C14 C16 C17 -179.6(4) . . . . ?
C14 C16 C17 C18 -0.9(6) . . . . ?
C16 C17 C18 C19 2.2(7) . . . . ?
C17 C18 C19 N15 -1.4(6) . . . . ?
C17 C18 C19 C20 173.5(4) . . . . ?
C14 N15 C19 C18 -1.0(6) . . . . ?
Pt1 N15 C19 C18 -178.2(3) . . . . ?
C14 N15 C19 C20 -176.5(3) . . . . ?
Pt1 N15 C19 C20 6.3(4) . . . . ?
C18 C19 C20 C25 -0.2(7) . . . . ?
N15 C19 C20 C25 175.1(4) . . . . ?
C18 C19 C20 C21 -171.9(4) . . . . ?
N15 C19 C20 C21 3.3(5) . . . . ?
C25 C20 C21 C22 -5.4(6) . . . . ?
C19 C20 C21 C22 166.8(4) . . . . ?
C25 C20 C21 Pt1 176.4(3) . . . . ?
C19 C20 C21 Pt1 -11.4(5) . . . . ?
C1 Pt1 C21 C22 18.4(4) . . . . ?
N15 Pt1 C21 C22 -166.7(4) . . . . ?
N8 Pt1 C21 C22 -144.2(12) . . . . ?
C1 Pt1 C21 C20 -163.7(3) . . . . ?
N15 Pt1 C21 C20 11.2(3) . . . . ?
N8 Pt1 C21 C20 33.7(15) . . . . ?
C20 C21 C22 C23 4.3(6) . . . . ?
Pt1 C21 C22 C23 -178.0(3) . . . . ?
C21 C22 C23 F2 180.0(4) . . . . ?
C21 C22 C23 C24 0.0(7) . . . . ?
F2 C23 C24 C25 176.9(4) . . . . ?
C22 C23 C24 C25 -3.1(7) . . . . ?
C23 C24 C25 F4 -178.2(4) . . . . ?
C23 C24 C25 C20 1.8(7) . . . . ?
C21 C20 C25 F4 -177.5(4) . . . . ?
C19 C20 C25 F4 10.9(7) . . . . ?
C21 C20 C25 C24 2.5(7) . . . . ?
C19 C20 C25 C24 -169.1(4) . . . . ?
C12 N13 C31 C36 -89.9(5) . . . . ?
C14 N13 C31 C36 93.6(5) . . . . ?
C12 N13 C31 C32 87.9(5) . . . . ?
C14 N13 C31 C32 -88.6(5) . . . . ?
C36 C31 C32 C33 0.3(7) . . . . ?
N13 C31 C32 C33 -177.4(4) . . . . ?
C31 C32 C33 C34 0.5(7) . . . . ?
C32 C33 C34 O1 177.8(4) . . . . ?
C32 C33 C34 C35 -1.2(7) . . . . ?
O1 C34 C35 C36 -177.8(4) . . . . ?
C33 C34 C35 C36 1.1(6) . . . . ?
C32 C31 C36 C35 -0.4(6) . . . . ?
N13 C31 C36 C35 177.3(4) . . . . ?
C34 C35 C36 C31 -0.3(6) . . . . ?
C33 C34 O1 C37 178.8(4) . . . . ?
C35 C34 O1 C37 -2.2(6) . . . . ?

_diffrn_measured_fraction_theta_max 0.984
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.984
_refine_diff_density_max         0.665
_refine_diff_density_min         -1.881
_refine_diff_density_rms         0.112
####################################################################### 
# 
# 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_dan9174
_database_code_depnum_ccdc_archive 'CCDC 2024156'
loop_
_audit_author_name
_audit_author_address
'Constantin G. Daniliuc'
;Organisch Chemisches Institut WWU University of Muenster
Germany
;
_audit_update_record             
;
2020-08-19 deposited with the CCDC.	2021-01-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C29 H17 F4 N3 O Pt'
_chemical_formula_weight         694.55

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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P2/c

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

_cell_length_a                   22.8339(3)
_cell_length_b                   9.8626(2)
_cell_length_c                   22.7576(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 117.704(1)
_cell_angle_gamma                90.00
_cell_volume                     4537.52(12)
_cell_formula_units_Z            8
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9957
_cell_measurement_theta_min      4.08
_cell_measurement_theta_max      28.28

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.033
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2672
_exptl_absorpt_coefficient_mu    6.249
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6688
_exptl_absorpt_correction_T_max  0.8347
_exptl_absorpt_process_details   
'Denzo (Otwinowski, Borek, Majewski & Minor, 2003)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode Nonius FR591'
_diffrn_radiation_monochromator  'Montel mirror'
_diffrn_measurement_device_type  'Nonius KappaCCD APEXII'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            29814
_diffrn_reflns_av_R_equivalents  0.063
_diffrn_reflns_av_sigmaI/netI    0.0557
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         4.13
_diffrn_reflns_theta_max         25.00
_reflns_number_total             7879
_reflns_number_gt                6114
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Collect (Nonius B.V., 1998)'
_computing_cell_refinement       'Collect (Nonius B.V., 1998)'
_computing_data_reduction        'Denzo-SMN (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'XP-SHELXL-2013 (Sheldrick, 2013)'
_computing_publication_material  'SHELXL-2013 (Sheldrick, 2013)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0000P)²+57.8953P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7879
_refine_ls_number_parameters     687
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0632
_refine_ls_R_factor_gt           0.0434
_refine_ls_wR_factor_ref         0.0936
_refine_ls_wR_factor_gt          0.0827
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_restrained_S_all      1.069
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.282961(15) 0.40610(3) 0.235178(16) 0.02039(9) Uani 1 1 d . . .
F1 F 0.4642(3) 0.2087(6) 0.1673(3) 0.0407(14) Uani 1 1 d . . .
F2 F 0.4916(3) 0.1521(6) 0.4358(3) 0.0452(15) Uani 1 1 d . . .
F3 F 0.2479(3) 0.2613(7) 0.0005(3) 0.0503(17) Uani 1 1 d . . .
F4 F 0.3890(3) 0.5025(8) 0.4893(3) 0.063(2) Uani 1 1 d . . .
C1 C 0.3186(4) 0.3235(8) 0.1787(4) 0.0222(19) Uani 1 1 d . . .
C2 C 0.3838(4) 0.2854(9) 0.1959(5) 0.028(2) Uani 1 1 d . . .
H2 H 0.4168 0.2870 0.2411 0.034 Uiso 1 1 calc R . .
C3 C 0.3998(5) 0.2459(9) 0.1474(5) 0.030(2) Uani 1 1 d . . .
C4 C 0.3549(5) 0.2334(10) 0.0823(5) 0.034(2) Uani 1 1 d . . .
H4 H 0.3670 0.1999 0.0503 0.041 Uiso 1 1 calc R . .
C5 C 0.2913(5) 0.2716(11) 0.0652(5) 0.035(2) Uani 1 1 d . . .
C6 C 0.2722(5) 0.3234(9) 0.1103(5) 0.029(2) Uani 1 1 d . . .
C7 C 0.2081(4) 0.3883(10) 0.0921(4) 0.028(2) Uani 1 1 d . . .
N8 N 0.2046(3) 0.4492(7) 0.1445(3) 0.0201(15) Uani 1 1 d . . .
C9 C 0.1555(4) 0.3964(10) 0.0293(4) 0.030(2) Uani 1 1 d . . .
H9 H 0.1572 0.3526 -0.0071 0.036 Uiso 1 1 calc R . .
C10 C 0.0999(5) 0.4694(10) 0.0199(5) 0.034(2) Uani 1 1 d . . .
H10 H 0.0631 0.4751 -0.0232 0.041 Uiso 1 1 calc R . .
C11 C 0.0975(5) 0.5334(9) 0.0721(5) 0.031(2) Uani 1 1 d . . .
H11 H 0.0598 0.5856 0.0653 0.037 Uiso 1 1 calc R . .
C12 C 0.1514(4) 0.5210(8) 0.1359(4) 0.0223(19) Uani 1 1 d . . .
N13 N 0.1477(3) 0.5863(8) 0.1888(3) 0.0270(16) Uani 1 1 d . . .
C14 C 0.1948(4) 0.6045(9) 0.2564(4) 0.0244(19) Uani 1 1 d . . .
N15 N 0.2481(4) 0.5261(7) 0.2853(4) 0.0239(16) Uani 1 1 d . . .
C16 C 0.1821(5) 0.7047(10) 0.2936(5) 0.038(2) Uani 1 1 d . . .
H16 H 0.1441 0.7611 0.2734 0.045 Uiso 1 1 calc R . .
C17 C 0.2250(5) 0.7179(11) 0.3581(5) 0.041(3) Uani 1 1 d . . .
H17 H 0.2169 0.7849 0.3834 0.049 Uiso 1 1 calc R . .
C18 C 0.2810(5) 0.6373(10) 0.3893(5) 0.034(2) Uani 1 1 d . . .
H18 H 0.3104 0.6476 0.4353 0.040 Uiso 1 1 calc R . .
C19 C 0.2926(4) 0.5416(9) 0.3517(4) 0.027(2) Uani 1 1 d . . .
C20 C 0.3477(4) 0.4462(9) 0.3757(4) 0.0227(19) Uani 1 1 d . . .
C21 C 0.3527(4) 0.3626(9) 0.3263(4) 0.0216(18) Uani 1 1 d . . .
C22 C 0.4018(4) 0.2628(10) 0.3491(5) 0.029(2) Uani 1 1 d . . .
H22 H 0.4054 0.2028 0.3182 0.035 Uiso 1 1 calc R . .
C23 C 0.4451(4) 0.2505(10) 0.4157(5) 0.033(2) Uani 1 1 d . . .
C24 C 0.4422(5) 0.3307(11) 0.4636(5) 0.040(3) Uani 1 1 d . . .
H24 H 0.4726 0.3212 0.5093 0.048 Uiso 1 1 calc R . .
C25 C 0.3920(5) 0.4266(12) 0.4411(4) 0.038(2) Uani 1 1 d . . .
C31 C 0.0843(4) 0.6518(8) 0.1720(4) 0.0220(18) Uani 1 1 d . . .
C32 C 0.0737(4) 0.7870(9) 0.1554(4) 0.026(2) Uani 1 1 d . . .
H32 H 0.1064 0.8376 0.1502 0.032 Uiso 1 1 calc R . .
C33 C 0.0160(4) 0.8499(10) 0.1463(4) 0.030(2) Uani 1 1 d . . .
H33 H 0.0101 0.9443 0.1371 0.036 Uiso 1 1 calc R . .
C34 C -0.0333(4) 0.7746(9) 0.1506(5) 0.028(2) Uani 1 1 d . . .
C35 C -0.0232(4) 0.6376(9) 0.1654(5) 0.030(2) Uani 1 1 d . . .
H35 H -0.0571 0.5858 0.1677 0.036 Uiso 1 1 calc R . .
C36 C 0.0350(4) 0.5752(9) 0.1769(4) 0.028(2) Uani 1 1 d . . .
H36 H 0.0418 0.4817 0.1880 0.033 Uiso 1 1 calc R . .
O1 O -0.0910(3) 0.8281(7) 0.1434(4) 0.0429(18) Uani 1 1 d . . .
C37 C -0.0943(5) 0.9710(10) 0.1525(6) 0.041(3) Uani 1 1 d . . .
H37A H -0.0565 0.9987 0.1943 0.062 Uiso 1 1 calc R . .
H37B H -0.1355 0.9925 0.1538 0.062 Uiso 1 1 calc R . .
H37C H -0.0930 1.0197 0.1156 0.062 Uiso 1 1 calc R . .
Pt1A Pt 0.203751(15) 0.10132(3) 0.242984(16) 0.02147(9) Uani 1 1 d . . .
F1A F 0.1755(3) 0.4356(6) 0.4175(3) 0.0469(15) Uani 1 1 d . . .
F2A F -0.0454(2) 0.2860(6) 0.1630(3) 0.0373(13) Uani 1 1 d . . .
F3A F 0.3442(3) 0.1134(7) 0.5021(3) 0.0563(18) Uani 1 1 d . . .
F4A F 0.0132(3) 0.1588(7) 0.0002(3) 0.0460(16) Uani 1 1 d . . .
C1A C 0.2188(4) 0.1802(10) 0.3297(4) 0.027(2) Uani 1 1 d . . .
C2A C 0.1875(4) 0.2862(9) 0.3432(5) 0.028(2) Uani 1 1 d . . .
H2A H 0.1512 0.3295 0.3075 0.034 Uiso 1 1 calc R . .
C3A C 0.2072(5) 0.3302(10) 0.4060(5) 0.035(2) Uani 1 1 d . . .
C4A C 0.2589(5) 0.2723(11) 0.4602(5) 0.041(3) Uani 1 1 d . . .
H4A H 0.2713 0.3032 0.5039 0.049 Uiso 1 1 calc R . .
C5A C 0.2920(5) 0.1685(11) 0.4486(5) 0.037(2) Uani 1 1 d . . .
C6A C 0.2750(4) 0.1232(9) 0.3849(4) 0.027(2) Uani 1 1 d . . .
C7A C 0.3138(4) 0.0218(9) 0.3684(5) 0.028(2) Uani 1 1 d . . .
N8A N 0.2912(3) 0.0066(7) 0.3015(4) 0.0260(16) Uani 1 1 d . . .
C9A C 0.3687(5) -0.0480(12) 0.4135(5) 0.045(3) Uani 1 1 d . . .
H9A H 0.3845 -0.0373 0.4599 0.054 Uiso 1 1 calc R . .
C10A C 0.3997(5) -0.1337(13) 0.3891(5) 0.051(3) Uani 1 1 d . . .
H10A H 0.4376 -0.1830 0.4193 0.061 Uiso 1 1 calc R . .
C11A C 0.3774(5) -0.1493(11) 0.3232(5) 0.039(3) Uani 1 1 d . . .
H11A H 0.3990 -0.2106 0.3074 0.047 Uiso 1 1 calc R . .
C12A C 0.3229(4) -0.0757(9) 0.2783(4) 0.027(2) Uani 1 1 d . . .
N13A N 0.3035(3) -0.0885(8) 0.2095(4) 0.0289(17) Uani 1 1 d . . .
C14A C 0.2476(4) -0.0410(9) 0.1531(5) 0.027(2) Uani 1 1 d . . .
N15A N 0.1992(3) 0.0296(7) 0.1569(3) 0.0239(16) Uani 1 1 d . . .
C16A C 0.2435(5) -0.0637(11) 0.0905(5) 0.041(3) Uani 1 1 d . . .
H16A H 0.2786 -0.1097 0.0874 0.049 Uiso 1 1 calc R . .
C17A C 0.1909(5) -0.0217(13) 0.0348(5) 0.048(3) Uani 1 1 d . . .
H17A H 0.1886 -0.0402 -0.0072 0.058 Uiso 1 1 calc R . .
C18A C 0.1398(5) 0.0486(11) 0.0380(5) 0.038(2) Uani 1 1 d . . .
H18A H 0.1027 0.0792 -0.0012 0.046 Uiso 1 1 calc R . .
C19A C 0.1442(4) 0.0729(10) 0.0996(4) 0.029(2) Uani 1 1 d . . .
C20A C 0.0949(4) 0.1413(8) 0.1134(4) 0.0219(19) Uani 1 1 d . . .
C21A C 0.1122(4) 0.1646(9) 0.1817(4) 0.0245(19) Uani 1 1 d . . .
C22A C 0.0625(4) 0.2104(8) 0.1964(4) 0.0242(19) Uani 1 1 d . . .
H22A H 0.0717 0.2219 0.2413 0.029 Uiso 1 1 calc R . .
C23A C 0.0013(4) 0.2386(9) 0.1467(5) 0.029(2) Uani 1 1 d . . .
C24A C -0.0166(4) 0.2253(10) 0.0807(4) 0.031(2) Uani 1 1 d . . .
H24A H -0.0593 0.2500 0.0470 0.037 Uiso 1 1 calc R . .
C25A C 0.0312(4) 0.1737(9) 0.0663(4) 0.028(2) Uani 1 1 d . . .
C31A C 0.3514(4) -0.1568(9) 0.1947(5) 0.027(2) Uani 1 1 d . . .
C32A C 0.3486(5) -0.2943(9) 0.1825(5) 0.037(2) Uani 1 1 d . . .
H32A H 0.3160 -0.3487 0.1859 0.045 Uiso 1 1 calc R . .
C33A C 0.3933(5) -0.3521(10) 0.1655(5) 0.037(2) Uani 1 1 d . . .
H33A H 0.3921 -0.4470 0.1580 0.045 Uiso 1 1 calc R . .
C34A C 0.4401(5) -0.2722(9) 0.1593(5) 0.031(2) Uani 1 1 d . . .
C35A C 0.4427(5) -0.1353(10) 0.1709(5) 0.031(2) Uani 1 1 d . . .
H35A H 0.4746 -0.0806 0.1663 0.037 Uiso 1 1 calc R . .
C36A C 0.3982(4) -0.0774(9) 0.1894(5) 0.031(2) Uani 1 1 d . . .
H36A H 0.4002 0.0170 0.1984 0.037 Uiso 1 1 calc R . .
O1A O 0.4866(3) -0.3218(6) 0.1426(3) 0.0351(16) Uani 1 1 d . . .
C37A C 0.4969(4) -0.4655(9) 0.1456(5) 0.031(2) Uani 1 1 d . . .
H37D H 0.5091 -0.4981 0.1905 0.046 Uiso 1 1 calc R . .
H37E H 0.5326 -0.4864 0.1345 0.046 Uiso 1 1 calc R . .
H37F H 0.4562 -0.5105 0.1138 0.046 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 C1 1.986(8) . ?
Pt1 C21 1.988(8) . ?
Pt1 N15 2.044(6) . ?
Pt1 N8 2.052(7) . ?
F1 C3 1.373(10) . ?
F2 C23 1.351(10) . ?
F3 C5 1.342(10) . ?
F4 C25 1.355(11) . ?
C1 C2 1.405(12) . ?
C1 C6 1.419(12) . ?
C2 C3 1.370(11) . ?
C2 H2 0.9500 . ?
C3 C4 1.360(13) . ?
C4 C5 1.370(13) . ?
C4 H4 0.9500 . ?
C5 C6 1.387(12) . ?
C6 C7 1.468(12) . ?
C7 N8 1.370(10) . ?
C7 C9 1.378(12) . ?
N8 C12 1.338(10) . ?
C9 C10 1.386(12) . ?
C9 H9 0.9500 . ?
C10 C11 1.370(12) . ?
C10 H10 0.9500 . ?
C11 C12 1.406(12) . ?
C11 H11 0.9500 . ?
C12 N13 1.401(10) . ?
N13 C14 1.420(11) . ?
N13 C31 1.465(10) . ?
C14 N15 1.330(11) . ?
C14 C16 1.417(12) . ?
N15 C19 1.383(11) . ?
C16 C17 1.339(13) . ?
C16 H16 0.9500 . ?
C17 C18 1.387(13) . ?
C17 H17 0.9500 . ?
C18 C19 1.380(12) . ?
C18 H18 0.9500 . ?
C19 C20 1.458(12) . ?
C20 C25 1.369(12) . ?
C20 C21 1.440(11) . ?
C21 C22 1.397(12) . ?
C22 C23 1.378(12) . ?
C22 H22 0.9500 . ?
C23 C24 1.373(14) . ?
C24 C25 1.388(13) . ?
C24 H24 0.9500 . ?
C31 C32 1.375(12) . ?
C31 C36 1.402(11) . ?
C32 C33 1.382(12) . ?
C32 H32 0.9500 . ?
C33 C34 1.389(12) . ?
C33 H33 0.9500 . ?
C34 O1 1.356(10) . ?
C34 C35 1.386(12) . ?
C35 C36 1.375(12) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
O1 C37 1.432(11) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
Pt1A C1A 1.996(8) . ?
Pt1A C21A 1.999(9) . ?
Pt1A N8A 2.040(7) . ?
Pt1A N15A 2.040(7) . ?
F1A C3A 1.359(11) . ?
F2A C23A 1.364(9) . ?
F3A C5A 1.360(11) . ?
F4A C25A 1.371(10) . ?
C1A C2A 1.380(12) . ?
C1A C6A 1.429(12) . ?
C2A C3A 1.355(13) . ?
C2A H2A 0.9500 . ?
C3A C4A 1.374(14) . ?
C4A C5A 1.369(14) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.388(13) . ?
C6A C7A 1.495(12) . ?
C7A N8A 1.369(11) . ?
C7A C9A 1.379(13) . ?
N8A C12A 1.348(11) . ?
C9A C10A 1.375(14) . ?
C9A H9A 0.9500 . ?
C10A C11A 1.351(14) . ?
C10A H10A 0.9500 . ?
C11A C12A 1.392(12) . ?
C11A H11A 0.9500 . ?
C12A N13A 1.420(11) . ?
N13A C14A 1.405(11) . ?
N13A C31A 1.452(10) . ?
C14A N15A 1.342(10) . ?
C14A C16A 1.402(12) . ?
N15A C19A 1.392(11) . ?
C16A C17A 1.345(14) . ?
C16A H16A 0.9500 . ?
C17A C18A 1.388(13) . ?
C17A H17A 0.9500 . ?
C18A C19A 1.380(12) . ?
C18A H18A 0.9500 . ?
C19A C20A 1.465(12) . ?
C20A C25A 1.384(12) . ?
C20A C21A 1.433(12) . ?
C21A C22A 1.397(11) . ?
C22A C23A 1.356(12) . ?
C22A H22A 0.9500 . ?
C23A C24A 1.367(12) . ?
C24A C25A 1.376(12) . ?
C24A H24A 0.9500 . ?
C31A C36A 1.376(12) . ?
C31A C32A 1.380(12) . ?
C32A C33A 1.371(12) . ?
C32A H32A 0.9500 . ?
C33A C34A 1.388(12) . ?
C33A H33A 0.9500 . ?
C34A C35A 1.372(13) . ?
C34A O1A 1.372(10) . ?
C35A C36A 1.390(12) . ?
C35A H35A 0.9500 . ?
C36A H36A 0.9500 . ?
O1A C37A 1.433(10) . ?
C37A H37D 0.9800 . ?
C37A H37E 0.9800 . ?
C37A H37F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Pt1 C21 102.5(3) . . ?
C1 Pt1 N15 168.8(3) . . ?
C21 Pt1 N15 82.8(3) . . ?
C1 Pt1 N8 82.1(3) . . ?
C21 Pt1 N8 174.6(3) . . ?
N15 Pt1 N8 93.3(3) . . ?
C2 C1 C6 117.4(7) . . ?
C2 C1 Pt1 129.0(7) . . ?
C6 C1 Pt1 112.9(6) . . ?
C3 C2 C1 119.8(9) . . ?
C3 C2 H2 120.1 . . ?
C1 C2 H2 120.1 . . ?
C4 C3 C2 123.8(9) . . ?
C4 C3 F1 119.0(8) . . ?
C2 C3 F1 117.1(9) . . ?
C3 C4 C5 116.6(8) . . ?
C3 C4 H4 121.7 . . ?
C5 C4 H4 121.7 . . ?
F3 C5 C4 115.8(8) . . ?
F3 C5 C6 121.0(8) . . ?
C4 C5 C6 123.2(9) . . ?
C5 C6 C1 118.8(8) . . ?
C5 C6 C7 124.5(9) . . ?
C1 C6 C7 116.5(7) . . ?
N8 C7 C9 120.1(8) . . ?
N8 C7 C6 113.6(7) . . ?
C9 C7 C6 126.3(8) . . ?
C12 N8 C7 121.5(7) . . ?
C12 N8 Pt1 124.3(5) . . ?
C7 N8 Pt1 114.0(5) . . ?
C7 C9 C10 119.0(8) . . ?
C7 C9 H9 120.5 . . ?
C10 C9 H9 120.5 . . ?
C11 C10 C9 120.6(9) . . ?
C11 C10 H10 119.7 . . ?
C9 C10 H10 119.7 . . ?
C10 C11 C12 119.1(8) . . ?
C10 C11 H11 120.5 . . ?
C12 C11 H11 120.5 . . ?
N8 C12 N13 122.0(7) . . ?
N8 C12 C11 119.7(8) . . ?
N13 C12 C11 118.2(8) . . ?
C12 N13 C14 132.2(7) . . ?
C12 N13 C31 115.2(7) . . ?
C14 N13 C31 112.6(6) . . ?
N15 C14 C16 120.3(8) . . ?
N15 C14 N13 121.3(7) . . ?
C16 C14 N13 118.3(8) . . ?
C14 N15 C19 121.0(7) . . ?
C14 N15 Pt1 124.4(6) . . ?
C19 N15 Pt1 113.3(6) . . ?
C17 C16 C14 118.2(9) . . ?
C17 C16 H16 120.9 . . ?
C14 C16 H16 120.9 . . ?
C16 C17 C18 122.5(9) . . ?
C16 C17 H17 118.8 . . ?
C18 C17 H17 118.8 . . ?
C19 C18 C17 118.1(9) . . ?
C19 C18 H18 120.9 . . ?
C17 C18 H18 120.9 . . ?
C18 C19 N15 119.8(8) . . ?
C18 C19 C20 126.2(9) . . ?
N15 C19 C20 113.9(7) . . ?
C25 C20 C21 118.7(8) . . ?
C25 C20 C19 124.7(8) . . ?
C21 C20 C19 116.5(7) . . ?
C22 C21 C20 117.1(8) . . ?
C22 C21 Pt1 130.8(7) . . ?
C20 C21 Pt1 112.0(6) . . ?
C23 C22 C21 120.7(9) . . ?
C23 C22 H22 119.7 . . ?
C21 C22 H22 119.7 . . ?
F2 C23 C24 117.7(8) . . ?
F2 C23 C22 119.0(9) . . ?
C24 C23 C22 123.3(9) . . ?
C23 C24 C25 115.8(9) . . ?
C23 C24 H24 122.1 . . ?
C25 C24 H24 122.1 . . ?
F4 C25 C20 120.9(9) . . ?
F4 C25 C24 114.8(8) . . ?
C20 C25 C24 124.3(9) . . ?
C32 C31 C36 119.9(8) . . ?
C32 C31 N13 121.7(7) . . ?
C36 C31 N13 118.3(7) . . ?
C31 C32 C33 120.6(8) . . ?
C31 C32 H32 119.7 . . ?
C33 C32 H32 119.7 . . ?
C32 C33 C34 119.8(9) . . ?
C32 C33 H33 120.1 . . ?
C34 C33 H33 120.1 . . ?
O1 C34 C35 116.8(8) . . ?
O1 C34 C33 123.9(8) . . ?
C35 C34 C33 119.3(8) . . ?
C36 C35 C34 121.3(8) . . ?
C36 C35 H35 119.3 . . ?
C34 C35 H35 119.3 . . ?
C35 C36 C31 119.0(8) . . ?
C35 C36 H36 120.5 . . ?
C31 C36 H36 120.5 . . ?
C34 O1 C37 118.6(7) . . ?
O1 C37 H37A 109.5 . . ?
O1 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
O1 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C1A Pt1A C21A 102.2(4) . . ?
C1A Pt1A N8A 82.3(3) . . ?
C21A Pt1A N8A 170.9(3) . . ?
C1A Pt1A N15A 173.2(3) . . ?
C21A Pt1A N15A 82.5(3) . . ?
N8A Pt1A N15A 93.8(3) . . ?
C2A C1A C6A 116.7(8) . . ?
C2A C1A Pt1A 130.3(7) . . ?
C6A C1A Pt1A 112.8(6) . . ?
C3A C2A C1A 121.7(9) . . ?
C3A C2A H2A 119.1 . . ?
C1A C2A H2A 119.1 . . ?
C2A C3A F1A 120.2(9) . . ?
C2A C3A C4A 122.6(9) . . ?
F1A C3A C4A 117.2(8) . . ?
C5A C4A C3A 117.4(9) . . ?
C5A C4A H4A 121.3 . . ?
C3A C4A H4A 121.3 . . ?
F3A C5A C4A 117.3(9) . . ?
F3A C5A C6A 120.6(9) . . ?
C4A C5A C6A 122.0(9) . . ?
C5A C6A C1A 119.5(8) . . ?
C5A C6A C7A 124.5(8) . . ?
C1A C6A C7A 115.9(8) . . ?
N8A C7A C9A 121.1(9) . . ?
N8A C7A C6A 113.0(8) . . ?
C9A C7A C6A 125.9(9) . . ?
C12A N8A C7A 120.5(8) . . ?
C12A N8A Pt1A 124.1(6) . . ?
C7A N8A Pt1A 115.1(6) . . ?
C10A C9A C7A 117.8(10) . . ?
C10A C9A H9A 121.1 . . ?
C7A C9A H9A 121.1 . . ?
C11A C10A C9A 121.3(10) . . ?
C11A C10A H10A 119.3 . . ?
C9A C10A H10A 119.3 . . ?
C10A C11A C12A 120.2(9) . . ?
C10A C11A H11A 119.9 . . ?
C12A C11A H11A 119.9 . . ?
N8A C12A C11A 119.1(8) . . ?
N8A C12A N13A 122.4(8) . . ?
C11A C12A N13A 118.5(8) . . ?
C14A N13A C12A 131.5(7) . . ?
C14A N13A C31A 113.9(7) . . ?
C12A N13A C31A 114.5(7) . . ?
N15A C14A C16A 118.7(8) . . ?
N15A C14A N13A 122.7(7) . . ?
C16A C14A N13A 118.6(8) . . ?
C14A N15A C19A 120.7(7) . . ?
C14A N15A Pt1A 124.4(6) . . ?
C19A N15A Pt1A 114.4(5) . . ?
C17A C16A C14A 121.1(9) . . ?
C17A C16A H16A 119.4 . . ?
C14A C16A H16A 119.4 . . ?
C16A C17A C18A 120.5(9) . . ?
C16A C17A H17A 119.7 . . ?
C18A C17A H17A 119.7 . . ?
C19A C18A C17A 118.4(9) . . ?
C19A C18A H18A 120.8 . . ?
C17A C18A H18A 120.8 . . ?
C18A C19A N15A 120.3(8) . . ?
C18A C19A C20A 126.7(8) . . ?
N15A C19A C20A 112.9(7) . . ?
C25A C20A C21A 117.6(7) . . ?
C25A C20A C19A 125.1(8) . . ?
C21A C20A C19A 117.1(8) . . ?
C22A C21A C20A 117.8(8) . . ?
C22A C21A Pt1A 129.5(7) . . ?
C20A C21A Pt1A 112.2(6) . . ?
C23A C22A C21A 120.2(8) . . ?
C23A C22A H22A 119.9 . . ?
C21A C22A H22A 119.9 . . ?
C22A C23A F2A 118.5(8) . . ?
C22A C23A C24A 124.2(8) . . ?
F2A C23A C24A 117.3(8) . . ?
C23A C24A C25A 115.6(8) . . ?
C23A C24A H24A 122.2 . . ?
C25A C24A H24A 122.2 . . ?
F4A C25A C24A 115.7(8) . . ?
F4A C25A C20A 119.8(7) . . ?
C24A C25A C20A 124.4(8) . . ?
C36A C31A C32A 120.5(8) . . ?
C36A C31A N13A 117.2(8) . . ?
C32A C31A N13A 122.3(8) . . ?
C33A C32A C31A 119.7(9) . . ?
C33A C32A H32A 120.2 . . ?
C31A C32A H32A 120.2 . . ?
C32A C33A C34A 120.1(9) . . ?
C32A C33A H33A 119.9 . . ?
C34A C33A H33A 119.9 . . ?
C35A C34A O1A 115.8(8) . . ?
C35A C34A C33A 120.3(9) . . ?
O1A C34A C33A 123.9(8) . . ?
C34A C35A C36A 119.4(8) . . ?
C34A C35A H35A 120.3 . . ?
C36A C35A H35A 120.3 . . ?
C31A C36A C35A 120.0(9) . . ?
C31A C36A H36A 120.0 . . ?
C35A C36A H36A 120.0 . . ?
C34A O1A C37A 118.1(7) . . ?
O1A C37A H37D 109.5 . . ?
O1A C37A H37E 109.5 . . ?
H37D C37A H37E 109.5 . . ?
O1A C37A H37F 109.5 . . ?
H37D C37A H37F 109.5 . . ?
H37E C37A H37F 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
C21 Pt1 C1 C2 -19.2(8) . . . . ?
N15 Pt1 C1 C2 97.5(18) . . . . ?
N8 Pt1 C1 C2 163.8(8) . . . . ?
C21 Pt1 C1 C6 170.9(6) . . . . ?
N15 Pt1 C1 C6 -72.4(19) . . . . ?
N8 Pt1 C1 C6 -6.1(6) . . . . ?
C6 C1 C2 C3 -2.1(12) . . . . ?
Pt1 C1 C2 C3 -171.6(6) . . . . ?
C1 C2 C3 C4 -3.9(14) . . . . ?
C1 C2 C3 F1 -179.5(7) . . . . ?
C2 C3 C4 C5 4.3(14) . . . . ?
F1 C3 C4 C5 179.8(8) . . . . ?
C3 C4 C5 F3 178.7(8) . . . . ?
C3 C4 C5 C6 1.3(15) . . . . ?
F3 C5 C6 C1 175.7(8) . . . . ?
C4 C5 C6 C1 -7.1(15) . . . . ?
F3 C5 C6 C7 -9.1(15) . . . . ?
C4 C5 C6 C7 168.2(9) . . . . ?
C2 C1 C6 C5 7.3(12) . . . . ?
Pt1 C1 C6 C5 178.4(7) . . . . ?
C2 C1 C6 C7 -168.4(8) . . . . ?
Pt1 C1 C6 C7 2.8(10) . . . . ?
C5 C6 C7 N8 -170.7(9) . . . . ?
C1 C6 C7 N8 4.6(11) . . . . ?
C5 C6 C7 C9 6.6(15) . . . . ?
C1 C6 C7 C9 -178.0(9) . . . . ?
C9 C7 N8 C12 -2.1(13) . . . . ?
C6 C7 N8 C12 175.4(7) . . . . ?
C9 C7 N8 Pt1 172.9(7) . . . . ?
C6 C7 N8 Pt1 -9.6(9) . . . . ?
C1 Pt1 N8 C12 -176.3(7) . . . . ?
C21 Pt1 N8 C12 36(4) . . . . ?
N15 Pt1 N8 C12 -6.6(7) . . . . ?
C1 Pt1 N8 C7 8.9(6) . . . . ?
C21 Pt1 N8 C7 -138(3) . . . . ?
N15 Pt1 N8 C7 178.6(6) . . . . ?
N8 C7 C9 C10 1.5(14) . . . . ?
C6 C7 C9 C10 -175.7(9) . . . . ?
C7 C9 C10 C11 0.5(14) . . . . ?
C9 C10 C11 C12 -1.8(14) . . . . ?
C7 N8 C12 N13 -178.6(8) . . . . ?
Pt1 N8 C12 N13 6.9(11) . . . . ?
C7 N8 C12 C11 0.8(12) . . . . ?
Pt1 N8 C12 C11 -173.7(6) . . . . ?
C10 C11 C12 N8 1.2(13) . . . . ?
C10 C11 C12 N13 -179.4(8) . . . . ?
N8 C12 N13 C14 6.2(14) . . . . ?
C11 C12 N13 C14 -173.2(9) . . . . ?
N8 C12 N13 C31 -175.6(7) . . . . ?
C11 C12 N13 C31 5.1(11) . . . . ?
C12 N13 C14 N15 -19.1(14) . . . . ?
C31 N13 C14 N15 162.6(7) . . . . ?
C12 N13 C14 C16 163.7(9) . . . . ?
C31 N13 C14 C16 -14.6(11) . . . . ?
C16 C14 N15 C19 -0.8(12) . . . . ?
N13 C14 N15 C19 -177.9(7) . . . . ?
C16 C14 N15 Pt1 -166.8(7) . . . . ?
N13 C14 N15 Pt1 16.2(11) . . . . ?
C1 Pt1 N15 C14 60.2(19) . . . . ?
C21 Pt1 N15 C14 178.7(7) . . . . ?
N8 Pt1 N15 C14 -5.0(7) . . . . ?
C1 Pt1 N15 C19 -106.6(17) . . . . ?
C21 Pt1 N15 C19 11.9(6) . . . . ?
N8 Pt1 N15 C19 -171.9(6) . . . . ?
N15 C14 C16 C17 0.1(14) . . . . ?
N13 C14 C16 C17 177.2(9) . . . . ?
C14 C16 C17 C18 -0.1(16) . . . . ?
C16 C17 C18 C19 0.9(16) . . . . ?
C17 C18 C19 N15 -1.7(13) . . . . ?
C17 C18 C19 C20 -178.8(9) . . . . ?
C14 N15 C19 C18 1.7(12) . . . . ?
Pt1 N15 C19 C18 169.0(7) . . . . ?
C14 N15 C19 C20 179.1(7) . . . . ?
Pt1 N15 C19 C20 -13.5(9) . . . . ?
C18 C19 C20 C25 8.3(15) . . . . ?
N15 C19 C20 C25 -169.0(9) . . . . ?
C18 C19 C20 C21 -175.2(8) . . . . ?
N15 C19 C20 C21 7.5(11) . . . . ?
C25 C20 C21 C22 2.0(12) . . . . ?
C19 C20 C21 C22 -174.7(7) . . . . ?
C25 C20 C21 Pt1 179.1(7) . . . . ?
C19 C20 C21 Pt1 2.4(9) . . . . ?
C1 Pt1 C21 C22 -21.0(8) . . . . ?
N15 Pt1 C21 C22 169.1(8) . . . . ?
N8 Pt1 C21 C22 126(3) . . . . ?
C1 Pt1 C21 C20 162.4(6) . . . . ?
N15 Pt1 C21 C20 -7.4(6) . . . . ?
N8 Pt1 C21 C20 -51(4) . . . . ?
C20 C21 C22 C23 -2.9(12) . . . . ?
Pt1 C21 C22 C23 -179.3(7) . . . . ?
C21 C22 C23 F2 179.5(7) . . . . ?
C21 C22 C23 C24 1.7(14) . . . . ?
F2 C23 C24 C25 -177.4(8) . . . . ?
C22 C23 C24 C25 0.5(15) . . . . ?
C21 C20 C25 F4 -179.7(9) . . . . ?
C19 C20 C25 F4 -3.3(15) . . . . ?
C21 C20 C25 C24 0.1(15) . . . . ?
C19 C20 C25 C24 176.5(9) . . . . ?
C23 C24 C25 F4 178.5(9) . . . . ?
C23 C24 C25 C20 -1.4(16) . . . . ?
C12 N13 C31 C32 -94.4(10) . . . . ?
C14 N13 C31 C32 84.2(10) . . . . ?
C12 N13 C31 C36 89.3(10) . . . . ?
C14 N13 C31 C36 -92.1(9) . . . . ?
C36 C31 C32 C33 2.8(13) . . . . ?
N13 C31 C32 C33 -173.4(8) . . . . ?
C31 C32 C33 C34 -3.2(13) . . . . ?
C32 C33 C34 O1 178.9(8) . . . . ?
C32 C33 C34 C35 1.4(14) . . . . ?
O1 C34 C35 C36 -176.8(8) . . . . ?
C33 C34 C35 C36 1.0(14) . . . . ?
C34 C35 C36 C31 -1.4(14) . . . . ?
C32 C31 C36 C35 -0.4(13) . . . . ?
N13 C31 C36 C35 175.9(8) . . . . ?
C35 C34 O1 C37 157.3(9) . . . . ?
C33 C34 O1 C37 -20.4(14) . . . . ?
C21A Pt1A C1A C2A -20.1(9) . . . . ?
N8A Pt1A C1A C2A 167.9(8) . . . . ?
N15A Pt1A C1A C2A 112(3) . . . . ?
C21A Pt1A C1A C6A 166.2(6) . . . . ?
N8A Pt1A C1A C6A -5.9(6) . . . . ?
N15A Pt1A C1A C6A -61(3) . . . . ?
C6A C1A C2A C3A -2.9(13) . . . . ?
Pt1A C1A C2A C3A -176.4(7) . . . . ?
C1A C2A C3A F1A 179.5(8) . . . . ?
C1A C2A C3A C4A -0.4(14) . . . . ?
C2A C3A C4A C5A 1.6(14) . . . . ?
F1A C3A C4A C5A -178.3(8) . . . . ?
C3A C4A C5A F3A 178.5(8) . . . . ?
C3A C4A C5A C6A 0.7(14) . . . . ?
F3A C5A C6A C1A 178.2(8) . . . . ?
C4A C5A C6A C1A -4.0(14) . . . . ?
F3A C5A C6A C7A -5.2(14) . . . . ?
C4A C5A C6A C7A 172.6(8) . . . . ?
C2A C1A C6A C5A 5.0(12) . . . . ?
Pt1A C1A C6A C5A 179.6(7) . . . . ?
C2A C1A C6A C7A -171.9(7) . . . . ?
Pt1A C1A C6A C7A 2.8(10) . . . . ?
C5A C6A C7A N8A -172.5(8) . . . . ?
C1A C6A C7A N8A 4.2(11) . . . . ?
C5A C6A C7A C9A 4.9(14) . . . . ?
C1A C6A C7A C9A -178.4(9) . . . . ?
C9A C7A N8A C12A -1.1(13) . . . . ?
C6A C7A N8A C12A 176.4(7) . . . . ?
C9A C7A N8A Pt1A 173.4(7) . . . . ?
C6A C7A N8A Pt1A -9.1(9) . . . . ?
C1A Pt1A N8A C12A -177.2(7) . . . . ?
C21A Pt1A N8A C12A 62(2) . . . . ?
N15A Pt1A N8A C12A -2.8(7) . . . . ?
C1A Pt1A N8A C7A 8.6(6) . . . . ?
C21A Pt1A N8A C7A -112.0(19) . . . . ?
N15A Pt1A N8A C7A -177.0(6) . . . . ?
N8A C7A C9A C10A -0.3(15) . . . . ?
C6A C7A C9A C10A -177.5(9) . . . . ?
C7A C9A C10A C11A 0.1(17) . . . . ?
C9A C10A C11A C12A 1.4(18) . . . . ?
C7A N8A C12A C11A 2.6(12) . . . . ?
Pt1A N8A C12A C11A -171.3(7) . . . . ?
C7A N8A C12A N13A -176.3(8) . . . . ?
Pt1A N8A C12A N13A 9.8(11) . . . . ?
C10A C11A C12A N8A -2.8(15) . . . . ?
C10A C11A C12A N13A 176.1(10) . . . . ?
N8A C12A N13A C14A -9.5(14) . . . . ?
C11A C12A N13A C14A 171.6(9) . . . . ?
N8A C12A N13A C31A 166.9(8) . . . . ?
C11A C12A N13A C31A -12.0(12) . . . . ?
C12A N13A C14A N15A -0.8(15) . . . . ?
C31A N13A C14A N15A -177.2(8) . . . . ?
C12A N13A C14A C16A 176.6(9) . . . . ?
C31A N13A C14A C16A 0.2(12) . . . . ?
C16A C14A N15A C19A 3.6(13) . . . . ?
N13A C14A N15A C19A -179.0(8) . . . . ?
C16A C14A N15A Pt1A -168.8(7) . . . . ?
N13A C14A N15A Pt1A 8.6(12) . . . . ?
C1A Pt1A N15A C14A 49(3) . . . . ?
C21A Pt1A N15A C14A -178.0(7) . . . . ?
N8A Pt1A N15A C14A -6.3(7) . . . . ?
C1A Pt1A N15A C19A -124(3) . . . . ?
C21A Pt1A N15A C19A 9.2(6) . . . . ?
N8A Pt1A N15A C19A -179.1(6) . . . . ?
N15A C14A C16A C17A -3.1(16) . . . . ?
N13A C14A C16A C17A 179.4(10) . . . . ?
C14A C16A C17A C18A 1.6(18) . . . . ?
C16A C17A C18A C19A -0.6(17) . . . . ?
C17A C18A C19A N15A 1.0(15) . . . . ?
C17A C18A C19A C20A -178.1(9) . . . . ?
C14A N15A C19A C18A -2.6(13) . . . . ?
Pt1A N15A C19A C18A 170.5(7) . . . . ?
C14A N15A C19A C20A 176.6(7) . . . . ?
Pt1A N15A C19A C20A -10.3(9) . . . . ?
C18A C19A C20A C25A 10.8(15) . . . . ?
N15A C19A C20A C25A -168.4(8) . . . . ?
C18A C19A C20A C21A -175.4(9) . . . . ?
N15A C19A C20A C21A 5.4(11) . . . . ?
C25A C20A C21A C22A 3.9(12) . . . . ?
C19A C20A C21A C22A -170.4(7) . . . . ?
C25A C20A C21A Pt1A 176.4(6) . . . . ?
C19A C20A C21A Pt1A 2.1(9) . . . . ?
C1A Pt1A C21A C22A -19.6(8) . . . . ?
N8A Pt1A C21A C22A 100(2) . . . . ?
N15A Pt1A C21A C22A 165.5(8) . . . . ?
C1A Pt1A C21A C20A 169.1(6) . . . . ?
N8A Pt1A C21A C20A -72(2) . . . . ?
N15A Pt1A C21A C20A -5.9(6) . . . . ?
C20A C21A C22A C23A -3.6(12) . . . . ?
Pt1A C21A C22A C23A -174.6(7) . . . . ?
C21A C22A C23A F2A -178.6(7) . . . . ?
C21A C22A C23A C24A 0.1(14) . . . . ?
C22A C23A C24A C25A 3.1(14) . . . . ?
F2A C23A C24A C25A -178.3(8) . . . . ?
C23A C24A C25A F4A 179.3(8) . . . . ?
C23A C24A C25A C20A -2.7(14) . . . . ?
C21A C20A C25A F4A 177.2(8) . . . . ?
C19A C20A C25A F4A -9.0(13) . . . . ?
C21A C20A C25A C24A -0.7(13) . . . . ?
C19A C20A C25A C24A 173.0(9) . . . . ?
C14A N13A C31A C36A 87.1(10) . . . . ?
C12A N13A C31A C36A -90.0(10) . . . . ?
C14A N13A C31A C32A -89.4(11) . . . . ?
C12A N13A C31A C32A 93.6(11) . . . . ?
C36A C31A C32A C33A 0.5(16) . . . . ?
N13A C31A C32A C33A 176.8(9) . . . . ?
C31A C32A C33A C34A -1.3(16) . . . . ?
C32A C33A C34A C35A 0.9(16) . . . . ?
C32A C33A C34A O1A 179.8(9) . . . . ?
O1A C34A C35A C36A -178.6(8) . . . . ?
C33A C34A C35A C36A 0.4(15) . . . . ?
C32A C31A C36A C35A 0.8(15) . . . . ?
N13A C31A C36A C35A -175.7(8) . . . . ?
C34A C35A C36A C31A -1.2(14) . . . . ?
C35A C34A O1A C37A 165.2(9) . . . . ?
C33A C34A O1A C37A -13.8(14) . . . . ?

_diffrn_measured_fraction_theta_max 0.984
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.984
_refine_diff_density_max         0.838
_refine_diff_density_min         -0.753
_refine_diff_density_rms         0.169
####################################################################### 
# 
# 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_Ve26sadp-1_a
_database_code_depnum_ccdc_archive 'CCDC 2024158'
loop_
_audit_author_name
_audit_author_address
'Constantin G. Daniliuc'
;Organisch Chemisches Institut WWU University of Muenster
Germany
;
_audit_update_record             
;
2020-08-19 deposited with the CCDC.	2021-01-20 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            'C29 H17 F4 N3 O Pd'
_chemical_formula_weight         605.85

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 '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                   11.8675(9)
_cell_length_b                   12.4514(10)
_cell_length_c                   17.2457(14)
_cell_angle_alpha                94.655(2)
_cell_angle_beta                 96.279(2)
_cell_angle_gamma                113.088(2)
_cell_volume                     2308.6(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    240(2)
_cell_measurement_reflns_used    9939
_cell_measurement_theta_min      2.29
_cell_measurement_theta_max      28.23

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.743
_exptl_crystal_F_000             1208
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    0.867
_shelx_estimated_absorpt_T_min   0.723
_shelx_estimated_absorpt_T_max   0.974
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6522
_exptl_absorpt_correction_T_max  0.8878
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      240(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   MoK\a
_diffrn_measurement_device_type  'Photon 100 CMOS-detector'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            28672
_diffrn_reflns_av_unetI/netI     0.0563
_diffrn_reflns_av_R_equivalents  0.0406
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.019
_diffrn_reflns_theta_max         27.875
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_point_group_measured_fraction_full 0.983
_reflns_number_total             10852
_reflns_number_gt                7766
_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       'APEX2 v2012.2-0'
_computing_cell_refinement       'SAINT V8.18C (Bruker AXS Inc.)'
_computing_data_reduction        'SAINT V8.18C (Bruker AXS Inc.)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_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)+(0.0190P)²+5.9726P] 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         10852
_refine_ls_number_parameters     687
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0899
_refine_ls_R_factor_gt           0.0546
_refine_ls_wR_factor_ref         0.1060
_refine_ls_wR_factor_gt          0.0942
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.031
_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
Pd1 Pd 0.18284(3) 0.16913(3) 0.78306(2) 0.03689(9) Uani 1 1 d . . . . .
N1 N 0.1767(4) 0.2407(3) 0.9699(2) 0.0474(9) Uani 1 1 d . . . . .
C2 C 0.1483(4) 0.2520(4) 1.0502(2) 0.0475(11) Uani 1 1 d . . . . .
C3 C 0.2342(5) 0.3381(4) 1.1075(3) 0.0564(13) Uani 1 1 d . . . . .
H3 H 0.3088 0.3921 1.0947 0.068 Uiso 1 1 calc R U . . .
C4 C 0.2094(5) 0.3438(4) 1.1833(3) 0.0568(13) Uani 1 1 d . . . . .
H4 H 0.2659 0.4034 1.2224 0.068 Uiso 1 1 calc R U . . .
C5 C 0.1007(5) 0.2617(4) 1.2022(3) 0.0490(11) Uani 1 1 d . . . . .
C6 C 0.0153(4) 0.1764(4) 1.1445(3) 0.0485(11) Uani 1 1 d . . . . .
H6 H -0.0588 0.1214 1.1572 0.058 Uiso 1 1 calc R U . . .
C7 C 0.0399(4) 0.1728(4) 1.0680(3) 0.0507(12) Uani 1 1 d . . . . .
H7 H -0.0182 0.1157 1.0282 0.061 Uiso 1 1 calc R U . . .
O8 O 0.0868(3) 0.2716(3) 1.27958(18) 0.0631(10) Uani 1 1 d . . . . .
C25 C -0.0068(5) 0.1747(4) 1.3053(3) 0.0540(12) Uani 1 1 d . . . . .
H25A H -0.0878 0.1673 1.2814 0.081 Uiso 1 1 calc R U . . .
H25B H 0.0001 0.1879 1.3621 0.081 Uiso 1 1 calc R U . . .
H25C H 0.0036 0.1029 1.2898 0.081 Uiso 1 1 calc R U . . .
C20 C 0.1369(4) 0.3061(4) 0.9193(3) 0.0458(11) Uani 1 1 d . . . . .
C21 C 0.1135(6) 0.3998(5) 0.9516(3) 0.0677(15) Uani 1 1 d . . . . .
H21 H 0.1298 0.4225 1.0064 0.081 Uiso 1 1 calc R U . . .
C22 C 0.0665(6) 0.4586(5) 0.9028(3) 0.0750(17) Uani 1 1 d . . . . .
H22 H 0.0503 0.5219 0.9243 0.090 Uiso 1 1 calc R U . . .
C23 C 0.0428(5) 0.4262(5) 0.8225(3) 0.0635(14) Uani 1 1 d . . . . .
H23 H 0.0084 0.4653 0.7892 0.076 Uiso 1 1 calc R U . . .
C24 C 0.0704(4) 0.3358(4) 0.7919(3) 0.0463(11) Uani 1 1 d . . . . .
N25 N 0.1180(3) 0.2774(3) 0.8405(2) 0.0422(9) Uani 1 1 d . . . . .
C30 C 0.2382(4) 0.1663(4) 0.9579(3) 0.0441(11) Uani 1 1 d . . . . .
C31 C 0.2776(5) 0.1214(5) 1.0231(3) 0.0546(13) Uani 1 1 d . . . . .
H31 H 0.2625 0.1410 1.0736 0.065 Uiso 1 1 calc R U . . .
C32 C 0.3373(5) 0.0498(5) 1.0124(3) 0.0614(14) Uani 1 1 d . . . . .
H32 H 0.3638 0.0200 1.0559 0.074 Uiso 1 1 calc R U . . .
C33 C 0.3601(5) 0.0195(5) 0.9386(3) 0.0566(13) Uani 1 1 d . . . . .
H33 H 0.4006 -0.0311 0.9312 0.068 Uiso 1 1 calc R U . . .
C34 C 0.3216(4) 0.0659(4) 0.8762(3) 0.0429(10) Uani 1 1 d . . . . .
N35 N 0.2594(3) 0.1362(3) 0.88614(19) 0.0387(8) Uani 1 1 d . . . . .
C40 C 0.0479(4) 0.2867(4) 0.7081(3) 0.0435(10) Uani 1 1 d . . . . .
C41 C -0.0165(5) 0.3177(5) 0.6483(3) 0.0569(13) Uani 1 1 d . . . . .
C42 C -0.0471(5) 0.2620(5) 0.5716(3) 0.0602(14) Uani 1 1 d . . . . .
H42 H -0.0913 0.2842 0.5320 0.072 Uiso 1 1 calc R U . . .
C43 C -0.0099(5) 0.1737(5) 0.5569(3) 0.0546(13) Uani 1 1 d . . . . .
C44 C 0.0561(4) 0.1396(4) 0.6119(2) 0.0458(11) Uani 1 1 d . . . . .
H44 H 0.0785 0.0770 0.5981 0.055 Uiso 1 1 calc R U . . .
C45 C 0.0901(4) 0.1977(4) 0.6887(3) 0.0421(10) Uani 1 1 d . . . . .
F46 F -0.0538(3) 0.4058(3) 0.6626(2) 0.0804(10) Uani 1 1 d . . . . .
F47 F -0.0429(3) 0.1137(3) 0.48241(16) 0.0733(9) Uani 1 1 d . . . . .
C50 C 0.3361(4) 0.0417(4) 0.7937(3) 0.0458(11) Uani 1 1 d . . . . .
C51 C 0.4114(5) -0.0121(5) 0.7701(3) 0.0633(14) Uani 1 1 d . . . . .
C52 C 0.4216(6) -0.0377(6) 0.6932(3) 0.0708(16) Uani 1 1 d . . . . .
H52 H 0.4716 -0.0765 0.6788 0.085 Uiso 1 1 calc R U . . .
C53 C 0.3546(5) -0.0037(5) 0.6385(3) 0.0591(13) Uani 1 1 d . . . . .
C54 C 0.2843(4) 0.0551(4) 0.6569(3) 0.0461(11) Uani 1 1 d . . . . .
H54 H 0.2444 0.0804 0.6168 0.055 Uiso 1 1 calc R U . . .
C55 C 0.2707(4) 0.0784(4) 0.7348(2) 0.0424(10) Uani 1 1 d . . . . .
F56 F 0.4802(3) -0.0439(4) 0.82395(19) 0.0911(12) Uani 1 1 d . . . . .
F57 F 0.3609(3) -0.0297(3) 0.56094(18) 0.0850(11) Uani 1 1 d . . . . .
Pd1A Pd 0.40601(3) 0.41555(3) 0.69293(2) 0.03683(9) Uani 1 1 d . . . . .
N1A N 0.3811(3) 0.3006(3) 0.5095(2) 0.0434(9) Uani 1 1 d . . . . .
C2A C 0.3543(4) 0.2322(4) 0.4314(2) 0.0417(10) Uani 1 1 d . . . . .
C3A C 0.4164(4) 0.2833(4) 0.3712(3) 0.0502(12) Uani 1 1 d . . . . .
H3A H 0.4792 0.3600 0.3811 0.060 Uiso 1 1 calc R U . . .
C4A C 0.3849(4) 0.2208(4) 0.2971(3) 0.0476(11) Uani 1 1 d . . . . .
H4A H 0.4272 0.2544 0.2562 0.057 Uiso 1 1 calc R U . . .
C5A C 0.2912(4) 0.1084(4) 0.2823(2) 0.0407(10) Uani 1 1 d . . . . .
C6A C 0.2323(4) 0.0567(4) 0.3424(2) 0.0417(10) Uani 1 1 d . . . . .
H6A H 0.1713 -0.0209 0.3332 0.050 Uiso 1 1 calc R U . . .
C7A C 0.2646(4) 0.1213(4) 0.4172(3) 0.0434(10) Uani 1 1 d . . . . .
H7A H 0.2235 0.0875 0.4584 0.052 Uiso 1 1 calc R U . . .
O8A O 0.2651(3) 0.0557(3) 0.20608(17) 0.0517(8) Uani 1 1 d . . . . .
C9A C 0.1636(5) -0.0559(5) 0.1865(3) 0.0596(14) Uani 1 1 d . . . . .
H9A1 H 0.1795 -0.1122 0.2168 0.089 Uiso 1 1 calc R U . . .
H9A2 H 0.1535 -0.0825 0.1308 0.089 Uiso 1 1 calc R U . . .
H9A3 H 0.0886 -0.0491 0.1988 0.089 Uiso 1 1 calc R U . . .
C20A C 0.3170(4) 0.3734(4) 0.5174(3) 0.0421(10) Uani 1 1 d . . . . .
C21A C 0.2455(5) 0.3841(4) 0.4502(3) 0.0546(13) Uani 1 1 d . . . . .
H21A H 0.2419 0.3438 0.4009 0.066 Uiso 1 1 calc R U . . .
C22A C 0.1818(5) 0.4533(5) 0.4571(3) 0.0596(14) Uani 1 1 d . . . . .
H22A H 0.1346 0.4609 0.4121 0.072 Uiso 1 1 calc R U . . .
C23A C 0.1850(5) 0.5120(5) 0.5283(3) 0.0565(13) Uani 1 1 d . . . . .
H23A H 0.1400 0.5592 0.5328 0.068 Uiso 1 1 calc R U . . .
C24A C 0.2558(4) 0.5005(4) 0.5937(3) 0.0436(10) Uani 1 1 d . . . . .
N25A N 0.3209(3) 0.4320(3) 0.5874(2) 0.0399(8) Uani 1 1 d . . . . .
C30A C 0.4739(4) 0.2869(4) 0.5624(3) 0.0464(11) Uani 1 1 d . . . . .
C31A C 0.5465(5) 0.2344(5) 0.5323(3) 0.0622(14) Uani 1 1 d . . . . .
H31A H 0.5362 0.2112 0.4778 0.075 Uiso 1 1 calc R U . . .
C32A C 0.6329(5) 0.2166(6) 0.5824(3) 0.0742(17) Uani 1 1 d . . . . .
H32A H 0.6829 0.1817 0.5622 0.089 Uiso 1 1 calc R U . . .
C33A C 0.6477(5) 0.2495(5) 0.6625(3) 0.0692(16) Uani 1 1 d . . . . .
H33A H 0.7073 0.2377 0.6971 0.083 Uiso 1 1 calc R U . . .
C34A C 0.5733(4) 0.3000(4) 0.6904(3) 0.0495(12) Uani 1 1 d . . . . .
N35A N 0.4876(3) 0.3187(3) 0.6402(2) 0.0414(8) Uani 1 1 d . . . . .
C40A C 0.2704(4) 0.5582(4) 0.6743(3) 0.0470(11) Uani 1 1 d . . . . .
C41A C 0.2218(5) 0.6397(5) 0.6944(3) 0.0627(14) Uani 1 1 d . . . . .
C42A C 0.2409(6) 0.6968(5) 0.7696(3) 0.0714(17) Uani 1 1 d . . . . .
H42A H 0.2049 0.7499 0.7820 0.086 Uiso 1 1 calc R U . . .
C43A C 0.3148(6) 0.6722(5) 0.8248(3) 0.0609(14) Uani 1 1 d . . . . .
C44A C 0.3660(5) 0.5938(4) 0.8099(3) 0.0499(12) Uani 1 1 d . . . . .
H44A H 0.4171 0.5810 0.8505 0.060 Uiso 1 1 calc R U . . .
C45A C 0.3431(4) 0.5324(4) 0.7350(2) 0.0394(10) Uani 1 1 d . . . . .
F46A F 0.1509(4) 0.6675(3) 0.63897(19) 0.0948(13) Uani 1 1 d . . . . .
F47A F 0.3370(4) 0.7299(3) 0.89964(18) 0.0864(11) Uani 1 1 d . . . . .
C50A C 0.5695(4) 0.3323(4) 0.7744(3) 0.0453(11) Uani 1 1 d . . . . .
C51A C 0.6314(5) 0.3038(5) 0.8370(3) 0.0600(14) Uani 1 1 d . . . . .
C52A C 0.6146(5) 0.3211(5) 0.9142(3) 0.0607(14) Uani 1 1 d . . . . .
H52A H 0.6586 0.3019 0.9556 0.073 Uiso 1 1 calc R U . . .
C53A C 0.5309(5) 0.3672(4) 0.9270(3) 0.0497(12) Uani 1 1 d . . . . .
C54A C 0.4673(4) 0.3991(4) 0.8682(2) 0.0412(10) Uani 1 1 d . . . . .
H54A H 0.4102 0.4306 0.8803 0.049 Uiso 1 1 calc R U . . .
C55A C 0.4874(4) 0.3849(4) 0.7907(3) 0.0412(10) Uani 1 1 d . . . . .
F56A F 0.7135(4) 0.2553(4) 0.82454(19) 0.0971(13) Uani 1 1 d . . . . .
F57A F 0.5073(3) 0.3802(3) 1.00185(16) 0.0652(8) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 C45 1.999(4) . ?
Pd1 C55 2.005(5) . ?
Pd1 N25 2.039(4) . ?
Pd1 N35 2.052(3) . ?
N1 C30 1.403(6) . ?
N1 C20 1.405(6) . ?
N1 C2 1.469(5) . ?
C2 C7 1.365(6) . ?
C2 C3 1.385(6) . ?
C3 C4 1.373(6) . ?
C3 H3 0.9400 . ?
C4 C5 1.388(6) . ?
C4 H4 0.9400 . ?
C5 O8 1.365(5) . ?
C5 C6 1.381(6) . ?
C6 C7 1.383(6) . ?
C6 H6 0.9400 . ?
C7 H7 0.9400 . ?
O8 C25 1.425(5) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 H25C 0.9700 . ?
C20 N25 1.346(5) . ?
C20 C21 1.389(7) . ?
C21 C22 1.369(8) . ?
C21 H21 0.9400 . ?
C22 C23 1.376(7) . ?
C22 H22 0.9400 . ?
C23 C24 1.372(7) . ?
C23 H23 0.9400 . ?
C24 N25 1.367(5) . ?
C24 C40 1.476(6) . ?
C30 N35 1.343(5) . ?
C30 C31 1.410(6) . ?
C31 C32 1.352(7) . ?
C31 H31 0.9400 . ?
C32 C33 1.383(7) . ?
C32 H32 0.9400 . ?
C33 C34 1.378(6) . ?
C33 H33 0.9400 . ?
C34 N35 1.360(5) . ?
C34 C50 1.473(6) . ?
C40 C41 1.386(6) . ?
C40 C45 1.415(6) . ?
C41 F46 1.350(6) . ?
C41 C42 1.383(7) . ?
C42 C43 1.352(7) . ?
C42 H42 0.9400 . ?
C43 C44 1.362(6) . ?
C43 F47 1.366(5) . ?
C44 C45 1.391(6) . ?
C44 H44 0.9400 . ?
C50 C51 1.385(7) . ?
C50 C55 1.421(6) . ?
C51 F56 1.355(5) . ?
C51 C52 1.368(7) . ?
C52 C53 1.365(7) . ?
C52 H52 0.9400 . ?
C53 C54 1.354(7) . ?
C53 F57 1.367(5) . ?
C54 C55 1.392(6) . ?
C54 H54 0.9400 . ?
Pd1A C55A 1.989(4) . ?
Pd1A C45A 2.000(4) . ?
Pd1A N35A 2.037(4) . ?
Pd1A N25A 2.048(3) . ?
N1A C20A 1.400(5) . ?
N1A C30A 1.423(5) . ?
N1A C2A 1.464(5) . ?
C2A C7A 1.355(6) . ?
C2A C3A 1.391(6) . ?
C3A C4A 1.373(6) . ?
C3A H3A 0.9400 . ?
C4A C5A 1.386(6) . ?
C4A H4A 0.9400 . ?
C5A O8A 1.365(5) . ?
C5A C6A 1.376(6) . ?
C6A C7A 1.393(6) . ?
C6A H6A 0.9400 . ?
C7A H7A 0.9400 . ?
O8A C9A 1.421(6) . ?
C9A H9A1 0.9700 . ?
C9A H9A2 0.9700 . ?
C9A H9A3 0.9700 . ?
C20A N25A 1.346(5) . ?
C20A C21A 1.408(6) . ?
C21A C22A 1.357(7) . ?
C21A H21A 0.9400 . ?
C22A C23A 1.367(7) . ?
C22A H22A 0.9400 . ?
C23A C24A 1.382(6) . ?
C23A H23A 0.9400 . ?
C24A N25A 1.362(5) . ?
C24A C40A 1.472(6) . ?
C30A N35A 1.342(5) . ?
C30A C31A 1.387(6) . ?
C31A C32A 1.365(7) . ?
C31A H31A 0.9400 . ?
C32A C33A 1.381(7) . ?
C32A H32A 0.9400 . ?
C33A C34A 1.373(7) . ?
C33A H33A 0.9400 . ?
C34A N35A 1.365(5) . ?
C34A C50A 1.482(6) . ?
C40A C41A 1.390(6) . ?
C40A C45A 1.421(6) . ?
C41A F46A 1.359(5) . ?
C41A C42A 1.377(7) . ?
C42A C43A 1.358(7) . ?
C42A H42A 0.9400 . ?
C43A C44A 1.359(7) . ?
C43A F47A 1.371(5) . ?
C44A C45A 1.387(6) . ?
C44A H44A 0.9400 . ?
C50A C51A 1.387(6) . ?
C50A C55A 1.411(6) . ?
C51A F56A 1.359(6) . ?
C51A C52A 1.380(7) . ?
C52A C53A 1.357(7) . ?
C52A H52A 0.9400 . ?
C53A F57A 1.361(5) . ?
C53A C54A 1.373(6) . ?
C54A C55A 1.392(6) . ?
C54A H54A 0.9400 . ?

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
C45 Pd1 C55 102.52(18) . . ?
C45 Pd1 N25 82.49(17) . . ?
C55 Pd1 N25 171.73(16) . . ?
C45 Pd1 N35 173.15(16) . . ?
C55 Pd1 N35 82.75(16) . . ?
N25 Pd1 N35 92.81(14) . . ?
C30 N1 C20 132.0(4) . . ?
C30 N1 C2 113.9(4) . . ?
C20 N1 C2 114.1(4) . . ?
C7 C2 C3 120.9(4) . . ?
C7 C2 N1 119.1(4) . . ?
C3 C2 N1 119.9(4) . . ?
C4 C3 C2 119.3(5) . . ?
C4 C3 H3 120.3 . . ?
C2 C3 H3 120.3 . . ?
C3 C4 C5 120.0(4) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
O8 C5 C6 124.0(4) . . ?
O8 C5 C4 115.6(4) . . ?
C6 C5 C4 120.4(4) . . ?
C5 C6 C7 119.3(4) . . ?
C5 C6 H6 120.4 . . ?
C7 C6 H6 120.4 . . ?
C2 C7 C6 120.1(4) . . ?
C2 C7 H7 119.9 . . ?
C6 C7 H7 119.9 . . ?
C5 O8 C25 117.5(4) . . ?
O8 C25 H25A 109.5 . . ?
O8 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
O8 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N25 C20 C21 119.9(4) . . ?
N25 C20 N1 121.1(4) . . ?
C21 C20 N1 119.0(4) . . ?
C22 C21 C20 119.2(5) . . ?
C22 C21 H21 120.4 . . ?
C20 C21 H21 120.4 . . ?
C21 C22 C23 120.8(5) . . ?
C21 C22 H22 119.6 . . ?
C23 C22 H22 119.6 . . ?
C24 C23 C22 118.8(5) . . ?
C24 C23 H23 120.6 . . ?
C22 C23 H23 120.6 . . ?
N25 C24 C23 120.4(4) . . ?
N25 C24 C40 113.0(4) . . ?
C23 C24 C40 126.5(4) . . ?
C20 N25 C24 120.7(4) . . ?
C20 N25 Pd1 124.6(3) . . ?
C24 N25 Pd1 113.8(3) . . ?
N35 C30 N1 121.7(4) . . ?
N35 C30 C31 119.4(4) . . ?
N1 C30 C31 118.9(4) . . ?
C32 C31 C30 119.5(5) . . ?
C32 C31 H31 120.3 . . ?
C30 C31 H31 120.3 . . ?
C31 C32 C33 121.1(5) . . ?
C31 C32 H32 119.4 . . ?
C33 C32 H32 119.4 . . ?
C34 C33 C32 118.0(5) . . ?
C34 C33 H33 121.0 . . ?
C32 C33 H33 121.0 . . ?
N35 C34 C33 121.2(4) . . ?
N35 C34 C50 113.3(4) . . ?
C33 C34 C50 125.4(4) . . ?
C30 N35 C34 120.7(4) . . ?
C30 N35 Pd1 124.4(3) . . ?
C34 N35 Pd1 114.3(3) . . ?
C41 C40 C45 118.2(4) . . ?
C41 C40 C24 124.4(4) . . ?
C45 C40 C24 117.3(4) . . ?
F46 C41 C42 115.8(4) . . ?
F46 C41 C40 120.9(5) . . ?
C42 C41 C40 123.3(5) . . ?
C43 C42 C41 116.1(5) . . ?
C43 C42 H42 122.0 . . ?
C41 C42 H42 122.0 . . ?
C42 C43 C44 124.2(5) . . ?
C42 C43 F47 117.5(4) . . ?
C44 C43 F47 118.3(5) . . ?
C43 C44 C45 119.9(5) . . ?
C43 C44 H44 120.0 . . ?
C45 C44 H44 120.0 . . ?
C44 C45 C40 118.1(4) . . ?
C44 C45 Pd1 130.3(4) . . ?
C40 C45 Pd1 111.4(3) . . ?
C51 C50 C55 118.0(4) . . ?
C51 C50 C34 124.2(4) . . ?
C55 C50 C34 117.8(4) . . ?
F56 C51 C52 115.5(5) . . ?
F56 C51 C50 120.5(5) . . ?
C52 C51 C50 123.9(5) . . ?
C51 C52 C53 116.0(5) . . ?
C51 C52 H52 122.0 . . ?
C53 C52 H52 122.0 . . ?
C54 C53 F57 118.7(5) . . ?
C54 C53 C52 123.7(5) . . ?
F57 C53 C52 117.6(5) . . ?
C53 C54 C55 120.5(4) . . ?
C53 C54 H54 119.8 . . ?
C55 C54 H54 119.8 . . ?
C54 C55 C50 117.7(4) . . ?
C54 C55 Pd1 130.9(3) . . ?
C50 C55 Pd1 111.2(3) . . ?
C55A Pd1A C45A 102.03(18) . . ?
C55A Pd1A N35A 82.66(16) . . ?
C45A Pd1A N35A 170.29(16) . . ?
C55A Pd1A N25A 174.61(16) . . ?
C45A Pd1A N25A 82.95(16) . . ?
N35A Pd1A N25A 92.72(14) . . ?
C20A N1A C30A 131.3(4) . . ?
C20A N1A C2A 114.6(3) . . ?
C30A N1A C2A 114.0(4) . . ?
C7A C2A C3A 120.2(4) . . ?
C7A C2A N1A 119.8(4) . . ?
C3A C2A N1A 120.0(4) . . ?
C4A C3A C2A 119.4(4) . . ?
C4A C3A H3A 120.3 . . ?
C2A C3A H3A 120.3 . . ?
C3A C4A C5A 120.3(4) . . ?
C3A C4A H4A 119.8 . . ?
C5A C4A H4A 119.8 . . ?
O8A C5A C6A 124.4(4) . . ?
O8A C5A C4A 115.4(4) . . ?
C6A C5A C4A 120.2(4) . . ?
C5A C6A C7A 118.8(4) . . ?
C5A C6A H6A 120.6 . . ?
C7A C6A H6A 120.6 . . ?
C2A C7A C6A 121.0(4) . . ?
C2A C7A H7A 119.5 . . ?
C6A C7A H7A 119.5 . . ?
C5A O8A C9A 117.6(3) . . ?
O8A C9A H9A1 109.5 . . ?
O8A C9A H9A2 109.5 . . ?
H9A1 C9A H9A2 109.5 . . ?
O8A C9A H9A3 109.5 . . ?
H9A1 C9A H9A3 109.5 . . ?
H9A2 C9A H9A3 109.5 . . ?
N25A C20A N1A 121.9(4) . . ?
N25A C20A C21A 119.3(4) . . ?
N1A C20A C21A 118.8(4) . . ?
C22A C21A C20A 119.5(4) . . ?
C22A C21A H21A 120.3 . . ?
C20A C21A H21A 120.3 . . ?
C21A C22A C23A 121.2(5) . . ?
C21A C22A H22A 119.4 . . ?
C23A C22A H22A 119.4 . . ?
C22A C23A C24A 118.5(5) . . ?
C22A C23A H23A 120.7 . . ?
C24A C23A H23A 120.7 . . ?
N25A C24A C23A 120.9(4) . . ?
N25A C24A C40A 113.5(4) . . ?
C23A C24A C40A 125.6(4) . . ?
C20A N25A C24A 120.7(4) . . ?
C20A N25A Pd1A 124.9(3) . . ?
C24A N25A Pd1A 114.2(3) . . ?
N35A C30A C31A 120.2(4) . . ?
N35A C30A N1A 121.2(4) . . ?
C31A C30A N1A 118.6(4) . . ?
C32A C31A C30A 119.5(5) . . ?
C32A C31A H31A 120.3 . . ?
C30A C31A H31A 120.3 . . ?
C31A C32A C33A 120.5(5) . . ?
C31A C32A H32A 119.7 . . ?
C33A C32A H32A 119.7 . . ?
C34A C33A C32A 118.5(5) . . ?
C34A C33A H33A 120.7 . . ?
C32A C33A H33A 120.7 . . ?
N35A C34A C33A 121.0(4) . . ?
N35A C34A C50A 113.1(4) . . ?
C33A C34A C50A 125.9(4) . . ?
C30A N35A C34A 120.3(4) . . ?
C30A N35A Pd1A 125.3(3) . . ?
C34A N35A Pd1A 113.9(3) . . ?
C41A C40A C45A 117.8(4) . . ?
C41A C40A C24A 124.3(4) . . ?
C45A C40A C24A 117.9(4) . . ?
F46A C41A C42A 116.0(4) . . ?
F46A C41A C40A 120.5(4) . . ?
C42A C41A C40A 123.5(5) . . ?
C43A C42A C41A 116.3(5) . . ?
C43A C42A H42A 121.9 . . ?
C41A C42A H42A 121.9 . . ?
C42A C43A C44A 123.8(5) . . ?
C42A C43A F47A 117.1(5) . . ?
C44A C43A F47A 119.0(5) . . ?
C43A C44A C45A 120.2(5) . . ?
C43A C44A H44A 119.9 . . ?
C45A C44A H44A 119.9 . . ?
C44A C45A C40A 118.3(4) . . ?
C44A C45A Pd1A 130.5(3) . . ?
C40A C45A Pd1A 111.1(3) . . ?
C51A C50A C55A 118.3(4) . . ?
C51A C50A C34A 124.4(4) . . ?
C55A C50A C34A 117.0(4) . . ?
F56A C51A C52A 115.9(4) . . ?
F56A C51A C50A 120.5(5) . . ?
C52A C51A C50A 123.6(5) . . ?
C53A C52A C51A 116.3(5) . . ?
C53A C52A H52A 121.9 . . ?
C51A C52A H52A 121.9 . . ?
C52A C53A F57A 117.9(4) . . ?
C52A C53A C54A 123.4(5) . . ?
F57A C53A C54A 118.6(5) . . ?
C53A C54A C55A 120.1(4) . . ?
C53A C54A H54A 119.9 . . ?
C55A C54A H54A 119.9 . . ?
C54A C55A C50A 118.1(4) . . ?
C54A C55A Pd1A 129.8(3) . . ?
C50A C55A Pd1A 111.8(3) . . ?

_refine_diff_density_max         0.762
_refine_diff_density_min         -0.990
_refine_diff_density_rms         0.090

