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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3a
_database_code_depnum_ccdc_archive 'CCDC 2062195'
loop_
_audit_author_name
_audit_author_address
'Monica Martinez-Junquera'
;Universidad de la Rioja
Spain
;
_audit_update_record             
;
2021-02-09 deposited with the CCDC.	2021-02-25 downloaded from the CCDC.
;

_audit_creation_date             2020-04-02T17:28:51-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C23 H24 Cl F2 N3 Pt'
_chemical_formula_sum            'C23 H24 Cl F2 N3 Pt'
_chemical_formula_weight         610.99

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.0987(16)
_cell_length_b                   12.5647(17)
_cell_length_c                   16.133(2)
_cell_angle_alpha                103.864(4)
_cell_angle_beta                 97.365(4)
_cell_angle_gamma                108.330(4)
_cell_volume                     2204.4(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    145(2)
_cell_measurement_reflns_used    9997
_cell_measurement_theta_min      2.97
_cell_measurement_theta_max      27.92
_cell_measurement_wavelength     0.71076

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.196
_exptl_crystal_size_mid          0.136
_exptl_crystal_size_min          0.122
_exptl_crystal_density_diffrn    1.841
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1184

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    6.518
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.622
_exptl_absorpt_correction_T_max  0.746
_shelx_estimated_absorpt_T_min   0.362
_shelx_estimated_absorpt_T_max   0.504

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'sealed x-ray tube'
_diffrn_ambient_temperature      145(2)
_diffrn_radiation_wavelength     0.71076
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'APEX-II CCD'
_diffrn_orient_matrix_ub_11      -0.074625
_diffrn_orient_matrix_ub_12      0.012616
_diffrn_orient_matrix_ub_13      0.012238
_diffrn_orient_matrix_ub_21      -0.020789
_diffrn_orient_matrix_ub_22      -0.069701
_diffrn_orient_matrix_ub_23      0.02254
_diffrn_orient_matrix_ub_31      0.044375
_diffrn_orient_matrix_ub_32      0.051903
_diffrn_orient_matrix_ub_33      0.060226
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II'
_diffrn_measurement_method       'φ or ω oscillation scans'
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.0415
_diffrn_reflns_av_unetI/netI     0.0151
_diffrn_reflns_number            124249
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.877
_diffrn_reflns_theta_max         26.732
_diffrn_reflns_theta_full        25.243
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_reflns_Friedel_coverage         0
_reflns_number_total             9358
_reflns_number_gt                8467
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX2 software'
_computing_cell_refinement       'SAINT V8.37A integration software'
_computing_data_reduction        'SORTAV (Blessing, 1995)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   mixed

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0150P)²+1.4586P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         9358
_refine_ls_number_parameters     581
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0193
_refine_ls_R_factor_gt           0.0156
_refine_ls_wR_factor_ref         0.0345
_refine_ls_wR_factor_gt          0.0336
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_restrained_S_all      1.077
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.785
_refine_diff_density_min         -1.063
_refine_diff_density_rms         0.086

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
C1 C 0.0266(2) 0.1238(2) 0.59139(17) 0.0333(6) Uani 1 1 d . . . . .
H1 H 0.040261 0.186552 0.566235 0.04 Uiso 1 1 calc R U . . .
C2 C -0.0890(2) 0.0488(3) 0.58001(19) 0.0412(7) Uani 1 1 d . . . . .
H2 H -0.15406 0.059871 0.548166 0.049 Uiso 1 1 calc R U . . .
C3 C -0.1080(2) -0.0431(2) 0.6161(2) 0.0440(7) Uani 1 1 d . . . . .
H3 H -0.186548 -0.097383 0.608047 0.053 Uiso 1 1 calc R U . . .
C4 C -0.0128(2) -0.0554(2) 0.66350(18) 0.0392(6) Uani 1 1 d . . . . .
H4 H -0.025527 -0.117927 0.688852 0.047 Uiso 1 1 calc R U . . .
C5 C 0.1027(2) 0.0234(2) 0.67474(15) 0.0289(5) Uani 1 1 d . . . . .
C6 C 0.2140(2) 0.0226(2) 0.72276(15) 0.0279(5) Uani 1 1 d . . . . .
C7 C 0.2222(2) -0.0543(2) 0.77021(17) 0.0355(6) Uani 1 1 d . . . . .
C8 C 0.3282(3) -0.0553(2) 0.81157(17) 0.0397(6) Uani 1 1 d . . . . .
H8 H 0.330975 -0.109488 0.843224 0.048 Uiso 1 1 calc R U . . .
C9 C 0.4302(2) 0.0269(2) 0.80443(16) 0.0345(6) Uani 1 1 d . . . . .
C10 C 0.4303(2) 0.1086(2) 0.76089(15) 0.0279(5) Uani 1 1 d . . . . .
H10 H 0.503556 0.164531 0.759218 0.033 Uiso 1 1 calc R U . . .
C11 C 0.3220(2) 0.10861(19) 0.71925(14) 0.0232(5) Uani 1 1 d . . . . .
C12 C 0.46917(19) 0.31320(19) 0.67440(14) 0.0204(4) Uani 1 1 d . . . . .
C13 C 0.62671(18) 0.50824(19) 0.75431(14) 0.0206(4) Uani 1 1 d . . . . .
C14 C 0.7017(2) 0.5331(2) 0.83543(14) 0.0236(5) Uani 1 1 d . . . . .
C15 C 0.6688(3) 0.4583(3) 0.89471(17) 0.0330(6) Uani 1 1 d . . . . .
C16 C 0.8081(2) 0.6292(2) 0.85935(17) 0.0313(5) Uani 1 1 d . . . . .
H16 H 0.858867 0.649803 0.91522 0.038 Uiso 1 1 calc R U . . .
C17 C 0.8413(2) 0.6951(2) 0.80329(19) 0.0365(6) Uani 1 1 d . . . . .
H17 H 0.914462 0.760137 0.820581 0.044 Uiso 1 1 calc R U . . .
C18 C 0.7679(2) 0.6662(2) 0.72193(18) 0.0336(6) Uani 1 1 d . . . . .
H18 H 0.792242 0.710867 0.68321 0.04 Uiso 1 1 calc R U . . .
C19 C 0.6588(2) 0.5729(2) 0.69579(16) 0.0256(5) Uani 1 1 d . . . . .
C20 C 0.5798(2) 0.5453(2) 0.60734(17) 0.0358(6) Uani 1 1 d . . . . .
H20A H 0.507044 0.477688 0.599255 0.054 Uiso 1 1 calc R U . . .
H20B H 0.558482 0.613407 0.603831 0.054 Uiso 1 1 calc R U . . .
H20C H 0.622509 0.526806 0.561446 0.054 Uiso 1 1 calc R U . . .
C21 C 0.5185(2) 0.1804(2) 0.55785(15) 0.0262(5) Uani 1 1 d . . . . .
H21A H 0.448864 0.116715 0.562777 0.031 Uiso 1 1 calc R U . . .
H21B H 0.586465 0.152633 0.55767 0.031 Uiso 1 1 calc R U . . .
C22 C 0.4893(2) 0.2065(2) 0.47221(15) 0.0307(5) Uani 1 1 d . . . . .
H22A H 0.559433 0.269254 0.466805 0.037 Uiso 1 1 calc R U . . .
H22B H 0.422286 0.235749 0.472867 0.037 Uiso 1 1 calc R U . . .
C23 C 0.4554(3) 0.0984(2) 0.39305(17) 0.0420(7) Uani 1 1 d . . . . .
H23A H 0.437401 0.119067 0.339374 0.063 Uiso 1 1 calc R U . . .
H23B H 0.522161 0.070048 0.391445 0.063 Uiso 1 1 calc R U . . .
H23C H 0.38504 0.036549 0.397506 0.063 Uiso 1 1 calc R U . . .
C24 C 0.3450(2) 0.2884(2) 0.95252(17) 0.0328(6) Uani 1 1 d . . . . .
H24 H 0.408422 0.35545 0.951529 0.039 Uiso 1 1 calc R U . . .
C25 C 0.3705(3) 0.2154(2) 0.99747(19) 0.0406(6) Uani 1 1 d . . . . .
H25 H 0.449911 0.231317 1.026712 0.049 Uiso 1 1 calc R U . . .
C26 C 0.2773(3) 0.1183(3) 0.9987(2) 0.0466(7) Uani 1 1 d . . . . .
H26 H 0.291954 0.066723 1.029604 0.056 Uiso 1 1 calc R U . . .
C27 C 0.1625(3) 0.0964(2) 0.95488(19) 0.0406(6) Uani 1 1 d . . . . .
H27 H 0.098297 0.029517 0.95523 0.049 Uiso 1 1 calc R U . . .
C28 C 0.1418(2) 0.1722(2) 0.91061(16) 0.0288(5) Uani 1 1 d . . . . .
C29 C 0.0259(2) 0.1650(2) 0.86334(15) 0.0286(5) Uani 1 1 d . . . . .
C30 C -0.0836(2) 0.0766(2) 0.85193(18) 0.0376(6) Uani 1 1 d . . . . .
C31 C -0.1907(2) 0.0757(2) 0.81038(17) 0.0409(7) Uani 1 1 d . . . . .
H31 H -0.263997 0.013958 0.803718 0.049 Uiso 1 1 calc R U . . .
C32 C -0.1856(2) 0.1683(3) 0.77942(17) 0.0373(6) Uani 1 1 d . . . . .
C33 C -0.0817(2) 0.2595(2) 0.78727(16) 0.0328(6) Uani 1 1 d . . . . .
H33 H -0.083513 0.322458 0.76488 0.039 Uiso 1 1 calc R U . . .
C34 C 0.0272(2) 0.2585(2) 0.82874(14) 0.0272(5) Uani 1 1 d . . . . .
C35 C 0.1291(2) 0.4783(2) 0.78833(15) 0.0276(3) Uani 1 1 d . . . . .
C36 C 0.1076(2) 0.5488(2) 0.65944(15) 0.0296(5) Uani 1 1 d . . . . .
C37 C -0.0101(2) 0.5339(3) 0.62332(15) 0.0359(6) Uani 1 1 d . . . . .
C38 C -0.1152(3) 0.4369(3) 0.63100(19) 0.0429(7) Uani 1 1 d . . . . .
C39 C -0.0265(3) 0.6124(3) 0.57915(17) 0.0448(7) Uani 1 1 d . . . . .
H39 H -0.105121 0.604802 0.554245 0.054 Uiso 1 1 calc R U . . .
C40 C 0.0688(3) 0.7002(3) 0.57112(18) 0.0499(8) Uani 1 1 d . . . . .
H40 H 0.055391 0.752331 0.540442 0.06 Uiso 1 1 calc R U . . .
C41 C 0.1846(3) 0.7141(3) 0.60707(18) 0.0450(7) Uani 1 1 d . . . . .
H41 H 0.249673 0.775683 0.600909 0.054 Uiso 1 1 calc R U . . .
C42 C 0.2063(2) 0.6384(2) 0.65229(16) 0.0343(6) Uani 1 1 d . . . . .
C43 C 0.3313(3) 0.6533(3) 0.6929(2) 0.0413(7) Uani 1 1 d . . . . .
C44 C 0.0779(2) 0.5816(2) 0.92087(15) 0.0343(6) Uani 1 1 d . . . . .
H44A H 0.119462 0.539657 0.95019 0.041 Uiso 1 1 calc R U . . .
H44B H -0.007155 0.552262 0.924002 0.041 Uiso 1 1 calc R U . . .
C45 C 0.1333(3) 0.7132(3) 0.96801(18) 0.0474(7) Uani 1 1 d . . . . .
H45A H 0.096591 0.75496 0.934806 0.057 Uiso 1 1 calc R U . . .
H45B H 0.114356 0.728205 1.02663 0.057 Uiso 1 1 calc R U . . .
C46 C 0.2661(3) 0.7626(3) 0.9785(2) 0.0524(8) Uani 1 1 d . . . . .
H46A H 0.295983 0.846933 1.009116 0.079 Uiso 1 1 calc R U . . .
H46B H 0.303484 0.723129 1.012638 0.079 Uiso 1 1 calc R U . . .
H46C H 0.285703 0.749909 0.920729 0.079 Uiso 1 1 calc R U . . .
Cl1 Cl 0.25256(5) 0.33120(5) 0.56375(4) 0.02779(12) Uani 1 1 d . . . . .
Cl2 Cl 0.38370(5) 0.52229(5) 0.87964(4) 0.02575(11) Uani 1 1 d . . . . .
F1 F 0.12111(15) -0.13395(15) 0.77919(11) 0.0514(4) Uani 1 1 d . . . . .
F2 F 0.53696(15) 0.02637(15) 0.84379(11) 0.0492(4) Uani 1 1 d . . . . .
F3 F -0.08817(15) -0.01636(14) 0.88254(12) 0.0543(5) Uani 1 1 d . . . . .
F5 F -0.28990(14) 0.17158(17) 0.73774(11) 0.0541(5) Uani 1 1 d . . . . .
N1 N 0.12040(17) 0.11145(17) 0.63669(12) 0.0259(4) Uani 1 1 d . . . . .
N2 N 0.50967(16) 0.41897(16) 0.73414(12) 0.0207(4) Uani 1 1 d . . . . .
N3 N 0.54863(17) 0.28316(17) 0.63334(13) 0.0236(4) Uani 1 1 d . . . . .
N4 N 0.23410(17) 0.26856(17) 0.91014(13) 0.0263(4) Uani 1 1 d . . . . .
N5 N 0.13022(18) 0.46929(19) 0.70418(13) 0.0276(3) Uani 1 1 d . . . . .
N6 N 0.08699(18) 0.55767(19) 0.82892(13) 0.0276(3) Uani 1 1 d . . . . .
Pt1 Pt 0.29778(2) 0.21548(2) 0.65195(2) 0.01954(3) Uani 1 1 d . . . . .
Pt2 Pt 0.18713(2) 0.37894(2) 0.84740(2) 0.02121(3) Uani 1 1 d . . . . .
H15A H 0.597(3) 0.458(3) 0.913(2) 0.064(10) Uiso 1 1 d . . . . .
H15B H 0.662(3) 0.384(3) 0.869(2) 0.053(10) Uiso 1 1 d . . . . .
H15C H 0.732(3) 0.491(3) 0.951(2) 0.055(9) Uiso 1 1 d . . . . .
H38A H -0.179(3) 0.422(3) 0.586(2) 0.052(9) Uiso 1 1 d . . . . .
H38B H -0.100(3) 0.363(3) 0.6247(18) 0.039(8) Uiso 1 1 d . . . . .
H38C H -0.137(3) 0.457(3) 0.691(2) 0.056(9) Uiso 1 1 d . . . . .
H43A H 0.345(3) 0.659(3) 0.754(2) 0.051(9) Uiso 1 1 d . . . . .
H43B H 0.354(3) 0.587(3) 0.664(2) 0.064(10) Uiso 1 1 d . . . . .
H43C H 0.388(3) 0.721(3) 0.690(2) 0.055(9) Uiso 1 1 d . . . . .
H200 H 0.463(2) 0.437(2) 0.7662(18) 0.035(8) Uiso 1 1 d . . . . .
H300 H 0.618(2) 0.329(2) 0.6458(16) 0.023(7) Uiso 1 1 d . . . . .
H500 H 0.165(2) 0.422(2) 0.6787(18) 0.039(8) Uiso 1 1 d . . . . .
H600 H 0.062(2) 0.602(2) 0.7994(18) 0.040(8) Uiso 1 1 d . . . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
C1 N1 1.341(3) . ?
C1 C2 1.378(4) . ?
C1 H1 0.95 . ?
C2 C3 1.384(4) . ?
C2 H2 0.95 . ?
C3 C4 1.371(4) . ?
C3 H3 0.95 . ?
C4 C5 1.394(3) . ?
C4 H4 0.95 . ?
C5 N1 1.362(3) . ?
C5 C6 1.470(4) . ?
C6 C7 1.387(4) . ?
C6 C11 1.428(3) . ?
C7 F1 1.365(3) . ?
C7 C8 1.373(4) . ?
C8 C9 1.377(4) . ?
C8 H8 0.95 . ?
C9 F2 1.367(3) . ?
C9 C10 1.376(3) . ?
C10 C11 1.394(3) . ?
C10 H10 0.95 . ?
C11 Pt1 1.983(2) . ?
C12 N3 1.333(3) . ?
C12 N2 1.338(3) . ?
C12 Pt1 1.983(2) . ?
C13 C14 1.398(3) . ?
C13 C19 1.402(3) . ?
C13 N2 1.441(3) . ?
C14 C16 1.391(3) . ?
C14 C15 1.500(3) . ?
C15 H15A 0.95(4) . ?
C15 H15B 0.90(3) . ?
C15 H15C 1.01(3) . ?
C16 C17 1.381(4) . ?
C16 H16 0.95 . ?
C17 C18 1.384(4) . ?
C17 H17 0.95 . ?
C18 C19 1.393(3) . ?
C18 H18 0.95 . ?
C19 C20 1.508(3) . ?
C20 H20A 0.98 . ?
C20 H20B 0.98 . ?
C20 H20C 0.98 . ?
C21 N3 1.455(3) . ?
C21 C22 1.518(3) . ?
C21 H21A 0.99 . ?
C21 H21B 0.99 . ?
C22 C23 1.526(3) . ?
C22 H22A 0.99 . ?
C22 H22B 0.99 . ?
C23 H23A 0.98 . ?
C23 H23B 0.98 . ?
C23 H23C 0.98 . ?
C24 N4 1.342(3) . ?
C24 C25 1.379(4) . ?
C24 H24 0.95 . ?
C25 C26 1.383(4) . ?
C25 H25 0.95 . ?
C26 C27 1.385(4) . ?
C26 H26 0.95 . ?
C27 C28 1.382(4) . ?
C27 H27 0.95 . ?
C28 N4 1.367(3) . ?
C28 C29 1.473(3) . ?
C29 C30 1.392(3) . ?
C29 C34 1.413(4) . ?
C30 F3 1.361(3) . ?
C30 C31 1.377(4) . ?
C31 C32 1.360(4) . ?
C31 H31 0.95 . ?
C32 F5 1.369(3) . ?
C32 C33 1.376(4) . ?
C33 C34 1.403(3) . ?
C33 H33 0.95 . ?
C34 Pt2 1.979(2) . ?
C35 N6 1.332(3) . ?
C35 N5 1.337(3) . ?
C35 Pt2 1.977(2) . ?
C36 C42 1.399(4) . ?
C36 C37 1.403(4) . ?
C36 N5 1.436(3) . ?
C37 C39 1.395(4) . ?
C37 C38 1.502(4) . ?
C38 H38A 0.93(3) . ?
C38 H38B 0.98(3) . ?
C38 H38C 1.03(3) . ?
C39 C40 1.367(5) . ?
C39 H39 0.95 . ?
C40 C41 1.385(4) . ?
C40 H40 0.95 . ?
C41 C42 1.395(4) . ?
C41 H41 0.95 . ?
C42 C43 1.503(4) . ?
C43 H43A 0.96(3) . ?
C43 H43B 0.99(4) . ?
C43 H43C 0.93(3) . ?
C44 N6 1.467(3) . ?
C44 C45 1.527(4) . ?
C44 H44A 0.99 . ?
C44 H44B 0.99 . ?
C45 C46 1.499(4) . ?
C45 H45A 0.99 . ?
C45 H45B 0.99 . ?
C46 H46A 0.98 . ?
C46 H46B 0.98 . ?
C46 H46C 0.98 . ?
Cl1 Pt1 2.3939(6) . ?
Cl2 Pt2 2.3896(6) . ?
N1 Pt1 2.0786(19) . ?
N2 H200 0.86(3) . ?
N3 H300 0.82(3) . ?
N4 Pt2 2.072(2) . ?
N5 H500 0.89(3) . ?
N6 H600 0.91(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 122.4(3) . . ?
N1 C1 H1 118.8 . . ?
C2 C1 H1 118.8 . . ?
C1 C2 C3 118.4(3) . . ?
C1 C2 H2 120.8 . . ?
C3 C2 H2 120.8 . . ?
C4 C3 C2 119.5(2) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 H3 120.2 . . ?
C3 C4 C5 120.4(3) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
N1 C5 C4 119.4(2) . . ?
N1 C5 C6 113.2(2) . . ?
C4 C5 C6 127.4(2) . . ?
C7 C6 C11 118.2(2) . . ?
C7 C6 C5 125.5(2) . . ?
C11 C6 C5 116.3(2) . . ?
F1 C7 C8 115.9(2) . . ?
F1 C7 C6 120.2(2) . . ?
C8 C7 C6 123.9(2) . . ?
C7 C8 C9 116.0(2) . . ?
C7 C8 H8 122 . . ?
C9 C8 H8 122 . . ?
F2 C9 C10 118.9(2) . . ?
F2 C9 C8 117.1(2) . . ?
C10 C9 C8 124.0(3) . . ?
C9 C10 C11 119.3(2) . . ?
C9 C10 H10 120.3 . . ?
C11 C10 H10 120.3 . . ?
C10 C11 C6 118.6(2) . . ?
C10 C11 Pt1 127.29(17) . . ?
C6 C11 Pt1 114.14(17) . . ?
N3 C12 N2 116.3(2) . . ?
N3 C12 Pt1 125.21(17) . . ?
N2 C12 Pt1 118.43(16) . . ?
C14 C13 C19 122.0(2) . . ?
C14 C13 N2 118.16(19) . . ?
C19 C13 N2 119.68(19) . . ?
C16 C14 C13 118.0(2) . . ?
C16 C14 C15 121.0(2) . . ?
C13 C14 C15 121.1(2) . . ?
C14 C15 H15A 113(2) . . ?
C14 C15 H15B 111(2) . . ?
H15A C15 H15B 109(3) . . ?
C14 C15 H15C 110.0(18) . . ?
H15A C15 H15C 105(3) . . ?
H15B C15 H15C 108(3) . . ?
C17 C16 C14 121.1(2) . . ?
C17 C16 H16 119.4 . . ?
C14 C16 H16 119.4 . . ?
C16 C17 C18 120.0(2) . . ?
C16 C17 H17 120 . . ?
C18 C17 H17 120 . . ?
C17 C18 C19 121.1(2) . . ?
C17 C18 H18 119.4 . . ?
C19 C18 H18 119.4 . . ?
C18 C19 C13 117.7(2) . . ?
C18 C19 C20 119.8(2) . . ?
C13 C19 C20 122.5(2) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N3 C21 C22 112.11(19) . . ?
N3 C21 H21A 109.2 . . ?
C22 C21 H21A 109.2 . . ?
N3 C21 H21B 109.2 . . ?
C22 C21 H21B 109.2 . . ?
H21A C21 H21B 107.9 . . ?
C21 C22 C23 112.2(2) . . ?
C21 C22 H22A 109.2 . . ?
C23 C22 H22A 109.2 . . ?
C21 C22 H22B 109.2 . . ?
C23 C22 H22B 109.2 . . ?
H22A C22 H22B 107.9 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N4 C24 C25 122.7(2) . . ?
N4 C24 H24 118.7 . . ?
C25 C24 H24 118.7 . . ?
C24 C25 C26 118.1(3) . . ?
C24 C25 H25 120.9 . . ?
C26 C25 H25 120.9 . . ?
C25 C26 C27 119.8(3) . . ?
C25 C26 H26 120.1 . . ?
C27 C26 H26 120.1 . . ?
C28 C27 C26 119.7(3) . . ?
C28 C27 H27 120.1 . . ?
C26 C27 H27 120.1 . . ?
N4 C28 C27 120.2(2) . . ?
N4 C28 C29 112.6(2) . . ?
C27 C28 C29 127.1(2) . . ?
C30 C29 C34 117.9(2) . . ?
C30 C29 C28 125.9(2) . . ?
C34 C29 C28 116.3(2) . . ?
F3 C30 C31 116.3(2) . . ?
F3 C30 C29 119.7(3) . . ?
C31 C30 C29 124.0(3) . . ?
C32 C31 C30 116.2(2) . . ?
C32 C31 H31 121.9 . . ?
C30 C31 H31 121.9 . . ?
C31 C32 F5 118.3(2) . . ?
C31 C32 C33 124.0(3) . . ?
F5 C32 C33 117.7(3) . . ?
C32 C33 C34 119.3(3) . . ?
C32 C33 H33 120.4 . . ?
C34 C33 H33 120.4 . . ?
C33 C34 C29 118.7(2) . . ?
C33 C34 Pt2 126.5(2) . . ?
C29 C34 Pt2 114.78(17) . . ?
N6 C35 N5 115.9(2) . . ?
N6 C35 Pt2 122.81(17) . . ?
N5 C35 Pt2 121.28(17) . . ?
C42 C36 C37 122.3(2) . . ?
C42 C36 N5 117.6(2) . . ?
C37 C36 N5 120.1(2) . . ?
C39 C37 C36 117.5(3) . . ?
C39 C37 C38 120.7(3) . . ?
C36 C37 C38 121.8(2) . . ?
C37 C38 H38A 108(2) . . ?
C37 C38 H38B 112.6(17) . . ?
H38A C38 H38B 107(3) . . ?
C37 C38 H38C 112.3(18) . . ?
H38A C38 H38C 111(3) . . ?
H38B C38 H38C 105(2) . . ?
C40 C39 C37 121.1(3) . . ?
C40 C39 H39 119.5 . . ?
C37 C39 H39 119.5 . . ?
C39 C40 C41 120.9(3) . . ?
C39 C40 H40 119.5 . . ?
C41 C40 H40 119.5 . . ?
C40 C41 C42 120.5(3) . . ?
C40 C41 H41 119.8 . . ?
C42 C41 H41 119.8 . . ?
C41 C42 C36 117.7(3) . . ?
C41 C42 C43 121.2(3) . . ?
C36 C42 C43 121.1(2) . . ?
C42 C43 H43A 114.8(19) . . ?
C42 C43 H43B 112(2) . . ?
H43A C43 H43B 105(3) . . ?
C42 C43 H43C 113(2) . . ?
H43A C43 H43C 104(3) . . ?
H43B C43 H43C 107(3) . . ?
N6 C44 C45 110.5(2) . . ?
N6 C44 H44A 109.5 . . ?
C45 C44 H44A 109.5 . . ?
N6 C44 H44B 109.5 . . ?
C45 C44 H44B 109.5 . . ?
H44A C44 H44B 108.1 . . ?
C46 C45 C44 113.6(2) . . ?
C46 C45 H45A 108.9 . . ?
C44 C45 H45A 108.9 . . ?
C46 C45 H45B 108.9 . . ?
C44 C45 H45B 108.9 . . ?
H45A C45 H45B 107.7 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C1 N1 C5 119.8(2) . . ?
C1 N1 Pt1 124.89(17) . . ?
C5 N1 Pt1 115.29(16) . . ?
C12 N2 C13 127.55(19) . . ?
C12 N2 H200 118.2(19) . . ?
C13 N2 H200 114.3(18) . . ?
C12 N3 C21 124.3(2) . . ?
C12 N3 H300 119.2(18) . . ?
C21 N3 H300 115.8(17) . . ?
C24 N4 C28 119.4(2) . . ?
C24 N4 Pt2 124.93(17) . . ?
C28 N4 Pt2 115.59(16) . . ?
C35 N5 C36 125.3(2) . . ?
C35 N5 H500 115.8(18) . . ?
C36 N5 H500 117.0(18) . . ?
C35 N6 C44 124.8(2) . . ?
C35 N6 H600 119.8(18) . . ?
C44 N6 H600 115.5(18) . . ?
C12 Pt1 C11 95.70(9) . . ?
C12 Pt1 N1 176.13(8) . . ?
C11 Pt1 N1 81.03(9) . . ?
C12 Pt1 Cl1 88.86(6) . . ?
C11 Pt1 Cl1 175.03(6) . . ?
N1 Pt1 Cl1 94.48(6) . . ?
C35 Pt2 C34 94.95(10) . . ?
C35 Pt2 N4 175.44(9) . . ?
C34 Pt2 N4 80.72(9) . . ?
C35 Pt2 Cl2 88.30(7) . . ?
C34 Pt2 Cl2 175.99(7) . . ?
N4 Pt2 Cl2 95.97(6) . . ?

####################################################################### 
# 
# 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_3b
_database_code_depnum_ccdc_archive 'CCDC 2062196'
loop_
_audit_author_name
_audit_author_address
'Monica Martinez-Junquera'
;Universidad de la Rioja
Spain
;
_audit_update_record             
;
2021-02-09 deposited with the CCDC.	2021-02-25 downloaded from the CCDC.
;

_audit_creation_date             2020-11-30T18:05:56-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C30 H30 Cl F2 N3 O Pt'
_chemical_formula_sum            'C30 H30 Cl F2 N3 O Pt'
_chemical_formula_weight         717.11

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.062(3)
_cell_length_b                   10.476(2)
_cell_length_c                   19.364(4)
_cell_angle_alpha                90
_cell_angle_beta                 104.750(7)
_cell_angle_gamma                90
_cell_volume                     2758.7(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9237
_cell_measurement_theta_min      3.02
_cell_measurement_theta_max      27.89
_cell_measurement_wavelength     0.71076

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       Block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.275
_exptl_crystal_size_mid          0.208
_exptl_crystal_size_min          0.18
_exptl_crystal_density_diffrn    1.727
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1408

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    5.225
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.596
_exptl_absorpt_correction_T_max  0.746
_shelx_estimated_absorpt_T_min   0.328
_shelx_estimated_absorpt_T_max   0.453

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'sealed x-ray tube'
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71076
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'APEX-II CCD'
_diffrn_orient_matrix_ub_11      -0.034611
_diffrn_orient_matrix_ub_12      0.010132
_diffrn_orient_matrix_ub_13      -0.051633
_diffrn_orient_matrix_ub_21      0.060863
_diffrn_orient_matrix_ub_22      0.037902
_diffrn_orient_matrix_ub_23      -0.00923
_diffrn_orient_matrix_ub_31      0.02248
_diffrn_orient_matrix_ub_32      -0.087018
_diffrn_orient_matrix_ub_33      -0.010032
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II'
_diffrn_measurement_method       'φ or ω oscillation scans'
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.0204
_diffrn_reflns_av_unetI/netI     0.0087
_diffrn_reflns_number            138786
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.939
_diffrn_reflns_theta_max         27.903
_diffrn_reflns_theta_full        25.243
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_reflns_Friedel_coverage         0
_reflns_number_total             6580
_reflns_number_gt                6532
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX2 software'
_computing_cell_refinement       'SAINT V8.40A integration software'
_computing_data_reduction        'SORTAV (Blessing, 1995)'
_computing_structure_solution    'SIR-92 (Altomare et al., 1994)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   direct
_atom_sites_solution_hydrogens   mixed

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0147P)²+4.4446P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         6580
_refine_ls_number_parameters     351
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0138
_refine_ls_R_factor_gt           0.0137
_refine_ls_wR_factor_ref         0.036
_refine_ls_wR_factor_gt          0.0359
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_restrained_S_all      1.063
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.653
_refine_diff_density_min         -0.931
_refine_diff_density_rms         0.083

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.62916(2) 0.42952(2) 0.63295(2) 0.00953(3) Uani 1 1 d . . . . .
Cl1 Cl 0.48500(3) 0.33635(4) 0.55845(2) 0.01407(8) Uani 1 1 d . . . . .
F1 F 0.76522(10) 0.73248(13) 0.85086(7) 0.0277(3) Uani 1 1 d . . . . .
F2 F 1.00017(8) 0.60344(13) 0.73334(7) 0.0248(3) Uani 1 1 d . . . . .
N1 N 0.56174(11) 0.48689(14) 0.71138(8) 0.0135(3) Uani 1 1 d . . . . .
N2 N 0.68075(11) 0.44448(15) 0.49811(8) 0.0129(3) Uani 1 1 d . . . . .
N3 N 0.77055(11) 0.29389(14) 0.57096(8) 0.0126(3) Uani 1 1 d . . . . .
O1 O 0.93067(12) 0.20112(16) 0.50848(9) 0.0304(3) Uani 1 1 d . . . . .
C1 C 0.47076(14) 0.45314(18) 0.71415(10) 0.0167(3) Uani 1 1 d . . . . .
H1 H 0.4341 0.4002 0.6787 0.02 Uiso 1 1 calc R U . . .
C2 C 0.42956(15) 0.4945(2) 0.76812(11) 0.0213(4) Uani 1 1 d . . . . .
H2 H 0.367 0.4683 0.7697 0.026 Uiso 1 1 calc R U . . .
C3 C 0.48398(17) 0.5757(2) 0.81950(12) 0.0237(4) Uani 1 1 d . . . . .
H3 H 0.4573 0.6069 0.8554 0.028 Uiso 1 1 calc R U . . .
C4 C 0.57819(15) 0.61051(19) 0.81750(10) 0.0205(4) Uani 1 1 d . . . . .
H4 H 0.6153 0.6642 0.8523 0.025 Uiso 1 1 calc R U . . .
C5 C 0.61695(14) 0.56434(17) 0.76279(10) 0.0151(3) Uani 1 1 d . . . . .
C6 C 0.71694(14) 0.58511(17) 0.75465(10) 0.0143(3) Uani 1 1 d . . . . .
C7 C 0.78811(15) 0.66136(18) 0.79888(10) 0.0184(4) Uani 1 1 d . . . . .
C8 C 0.88387(15) 0.66935(19) 0.79371(10) 0.0204(4) Uani 1 1 d . . . . .
H8 H 0.9304 0.72 0.8244 0.024 Uiso 1 1 calc R U . . .
C9 C 0.90642(13) 0.59784(19) 0.74047(10) 0.0171(3) Uani 1 1 d . . . . .
C10 C 0.83922(13) 0.52355(17) 0.69284(9) 0.0144(3) Uani 1 1 d . . . . .
H10 H 0.8585 0.4781 0.6574 0.017 Uiso 1 1 calc R U . . .
C11 C 0.74193(13) 0.51704(16) 0.69813(9) 0.0122(3) Uani 1 1 d . . . . .
C12 C 0.70120(12) 0.38340(16) 0.56090(9) 0.0108(3) Uani 1 1 d . . . . .
C13 C 0.72372(13) 0.41517(17) 0.43986(9) 0.0137(3) Uani 1 1 d . . . . .
C14 C 0.67845(14) 0.32467(18) 0.38885(10) 0.0166(3) Uani 1 1 d . . . . .
C15 C 0.58432(15) 0.2587(2) 0.39123(11) 0.0234(4) Uani 1 1 d . . . . .
H15A H 0.5637 0.2875 0.4322 0.035 Uiso 1 1 calc R U . . .
H15B H 0.5343 0.2783 0.3486 0.035 Uiso 1 1 calc R U . . .
H15C H 0.5949 0.1681 0.3944 0.035 Uiso 1 1 calc R U . . .
C16 C 0.72273(15) 0.2977(2) 0.33355(10) 0.0216(4) Uani 1 1 d . . . . .
H16 H 0.6948 0.2369 0.2994 0.026 Uiso 1 1 calc R U . . .
C17 C 0.80751(16) 0.3603(2) 0.32899(10) 0.0235(4) Uani 1 1 d . . . . .
H17 H 0.8361 0.3414 0.2918 0.028 Uiso 1 1 calc R U . . .
C18 C 0.85009(15) 0.4509(2) 0.37940(11) 0.0225(4) Uani 1 1 d . . . . .
H18 H 0.9068 0.4929 0.3755 0.027 Uiso 1 1 calc R U . . .
C19 C 0.80935(14) 0.48005(19) 0.43583(10) 0.0177(4) Uani 1 1 d . . . . .
C20 C 0.85568(18) 0.5784(2) 0.49081(12) 0.0279(5) Uani 1 1 d . . . . .
H20A H 0.8178 0.5858 0.5255 0.042 Uiso 1 1 calc R U . . .
H20B H 0.9215 0.5526 0.5142 0.042 Uiso 1 1 calc R U . . .
H20C H 0.8572 0.6593 0.4679 0.042 Uiso 1 1 calc R U . . .
C21 C 0.79222(13) 0.20758(17) 0.63173(9) 0.0138(3) Uani 1 1 d . . . . .
H21A H 0.7648 0.2424 0.6689 0.017 Uiso 1 1 calc R U . . .
H21B H 0.8629 0.2022 0.6506 0.017 Uiso 1 1 calc R U . . .
C22 C 0.75150(13) 0.07458(16) 0.61314(9) 0.0124(3) Uani 1 1 d . . . . .
C23 C 0.80124(14) -0.03053(18) 0.64913(10) 0.0165(3) Uani 1 1 d . . . . .
H23 H 0.8597 -0.0187 0.684 0.02 Uiso 1 1 calc R U . . .
C24 C 0.76412(15) -0.15314(18) 0.63329(11) 0.0215(4) Uani 1 1 d . . . . .
H24 H 0.7977 -0.2225 0.658 0.026 Uiso 1 1 calc R U . . .
C25 C 0.67771(15) -0.17272(19) 0.58109(11) 0.0209(4) Uani 1 1 d . . . . .
H25 H 0.6534 -0.2549 0.5704 0.025 Uiso 1 1 calc R U . . .
C26 C 0.62779(14) -0.06877(18) 0.54486(11) 0.0200(4) Uani 1 1 d . . . . .
H26 H 0.5698 -0.0813 0.5096 0.024 Uiso 1 1 calc R U . . .
C27 C 0.66402(14) 0.05423(18) 0.56091(10) 0.0166(3) Uani 1 1 d . . . . .
H27 H 0.6297 0.1235 0.5366 0.02 Uiso 1 1 calc R U . . .
C28 C 0.98320(19) 0.1298(3) 0.40771(14) 0.0359(5) Uani 1 1 d . . . . .
H28A H 0.9619 0.0656 0.3717 0.054 Uiso 1 1 calc R U . . .
H28B H 0.9796 0.2122 0.3854 0.054 Uiso 1 1 calc R U . . .
H28C H 1.0498 0.113 0.4336 0.054 Uiso 1 1 calc R U . . .
C29 C 0.91791(16) 0.1279(2) 0.45829(12) 0.0257(4) Uani 1 1 d . . . . .
C30 C 0.83823(18) 0.0295(3) 0.44469(13) 0.0338(5) Uani 1 1 d . . . . .
H30A H 0.8399 -0.0188 0.4029 0.051 Uiso 1 1 calc R U . . .
H30B H 0.8481 -0.0267 0.485 0.051 Uiso 1 1 calc R U . . .
H30C H 0.7756 0.0709 0.4374 0.051 Uiso 1 1 calc R U . . .
H2N H 0.634(2) 0.498(3) 0.4900(14) 0.026(7) Uiso 1 1 d . . . . .
H3N H 0.8000(18) 0.279(2) 0.5371(13) 0.020(6) Uiso 1 1 d . . . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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 C12 1.9814(17) . ?
Pt1 C11 1.9822(17) . ?
Pt1 N1 2.0735(15) . ?
Pt1 Cl1 2.3780(5) . ?
F1 C7 1.355(2) . ?
F2 C9 1.361(2) . ?
N1 C1 1.342(2) . ?
N1 C5 1.363(2) . ?
N2 C12 1.339(2) . ?
N2 C13 1.442(2) . ?
N2 H2N 0.85(3) . ?
N3 C12 1.331(2) . ?
N3 C21 1.453(2) . ?
N3 H3N 0.88(3) . ?
O1 C29 1.215(3) . ?
C1 C2 1.387(3) . ?
C1 H1 0.93 . ?
C2 C3 1.382(3) . ?
C2 H2 0.93 . ?
C3 C4 1.384(3) . ?
C3 H3 0.93 . ?
C4 C5 1.396(3) . ?
C4 H4 0.93 . ?
C5 C6 1.470(3) . ?
C6 C7 1.392(3) . ?
C6 C11 1.423(2) . ?
C7 C8 1.378(3) . ?
C8 C9 1.375(3) . ?
C8 H8 0.93 . ?
C9 C10 1.380(3) . ?
C10 C11 1.399(2) . ?
C10 H10 0.93 . ?
C13 C14 1.400(3) . ?
C13 C19 1.402(3) . ?
C14 C16 1.398(3) . ?
C14 C15 1.504(3) . ?
C15 H15A 0.96 . ?
C15 H15B 0.96 . ?
C15 H15C 0.96 . ?
C16 C17 1.383(3) . ?
C16 H16 0.93 . ?
C17 C18 1.384(3) . ?
C17 H17 0.93 . ?
C18 C19 1.391(3) . ?
C18 H18 0.93 . ?
C19 C20 1.505(3) . ?
C20 H20A 0.96 . ?
C20 H20B 0.96 . ?
C20 H20C 0.96 . ?
C21 C22 1.515(2) . ?
C21 H21A 0.97 . ?
C21 H21B 0.97 . ?
C22 C23 1.393(2) . ?
C22 C27 1.396(3) . ?
C23 C24 1.391(3) . ?
C23 H23 0.93 . ?
C24 C25 1.384(3) . ?
C24 H24 0.93 . ?
C25 C26 1.386(3) . ?
C25 H25 0.93 . ?
C26 C27 1.391(3) . ?
C26 H26 0.93 . ?
C27 H27 0.93 . ?
C28 C29 1.504(3) . ?
C28 H28A 0.96 . ?
C28 H28B 0.96 . ?
C28 H28C 0.96 . ?
C29 C30 1.495(3) . ?
C30 H30A 0.96 . ?
C30 H30B 0.96 . ?
C30 H30C 0.96 . ?

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
C12 Pt1 C11 95.25(7) . . ?
C12 Pt1 N1 175.92(6) . . ?
C11 Pt1 N1 80.82(7) . . ?
C12 Pt1 Cl1 88.99(5) . . ?
C11 Pt1 Cl1 175.15(5) . . ?
N1 Pt1 Cl1 94.89(5) . . ?
C1 N1 C5 119.95(16) . . ?
C1 N1 Pt1 124.85(13) . . ?
C5 N1 Pt1 115.20(12) . . ?
C12 N2 C13 124.95(15) . . ?
C12 N2 H2N 117.4(18) . . ?
C13 N2 H2N 117.2(18) . . ?
C12 N3 C21 123.47(15) . . ?
C12 N3 H3N 119.3(16) . . ?
C21 N3 H3N 116.8(16) . . ?
N1 C1 C2 122.23(18) . . ?
N1 C1 H1 118.9 . . ?
C2 C1 H1 118.9 . . ?
C3 C2 C1 118.27(19) . . ?
C3 C2 H2 120.9 . . ?
C1 C2 H2 120.9 . . ?
C2 C3 C4 120.03(18) . . ?
C2 C3 H3 120 . . ?
C4 C3 H3 120 . . ?
C3 C4 C5 119.44(19) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
N1 C5 C4 120.05(18) . . ?
N1 C5 C6 113.08(15) . . ?
C4 C5 C6 126.81(18) . . ?
C7 C6 C11 118.76(17) . . ?
C7 C6 C5 125.20(17) . . ?
C11 C6 C5 116.00(16) . . ?
F1 C7 C8 116.22(17) . . ?
F1 C7 C6 120.21(17) . . ?
C8 C7 C6 123.58(18) . . ?
C9 C8 C7 115.94(17) . . ?
C9 C8 H8 122 . . ?
C7 C8 H8 122 . . ?
F2 C9 C8 117.81(17) . . ?
F2 C9 C10 118.19(17) . . ?
C8 C9 C10 123.98(18) . . ?
C9 C10 C11 119.62(17) . . ?
C9 C10 H10 120.2 . . ?
C11 C10 H10 120.2 . . ?
C10 C11 C6 117.99(16) . . ?
C10 C11 Pt1 127.91(13) . . ?
C6 C11 Pt1 114.03(13) . . ?
N3 C12 N2 116.72(15) . . ?
N3 C12 Pt1 123.76(12) . . ?
N2 C12 Pt1 119.53(12) . . ?
C14 C13 C19 122.12(17) . . ?
C14 C13 N2 119.37(16) . . ?
C19 C13 N2 118.50(16) . . ?
C16 C14 C13 117.79(18) . . ?
C16 C14 C15 119.85(17) . . ?
C13 C14 C15 122.36(17) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C14 120.84(19) . . ?
C17 C16 H16 119.6 . . ?
C14 C16 H16 119.6 . . ?
C16 C17 C18 120.35(18) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 H17 119.8 . . ?
C17 C18 C19 120.94(19) . . ?
C17 C18 H18 119.5 . . ?
C19 C18 H18 119.5 . . ?
C18 C19 C13 117.94(18) . . ?
C18 C19 C20 121.03(18) . . ?
C13 C19 C20 121.03(17) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N3 C21 C22 113.03(14) . . ?
N3 C21 H21A 109 . . ?
C22 C21 H21A 109 . . ?
N3 C21 H21B 109 . . ?
C22 C21 H21B 109 . . ?
H21A C21 H21B 107.8 . . ?
C23 C22 C27 118.65(17) . . ?
C23 C22 C21 119.81(16) . . ?
C27 C22 C21 121.53(16) . . ?
C24 C23 C22 120.49(17) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C25 C24 C23 120.55(18) . . ?
C25 C24 H24 119.7 . . ?
C23 C24 H24 119.7 . . ?
C24 C25 C26 119.40(18) . . ?
C24 C25 H25 120.3 . . ?
C26 C25 H25 120.3 . . ?
C25 C26 C27 120.35(18) . . ?
C25 C26 H26 119.8 . . ?
C27 C26 H26 119.8 . . ?
C26 C27 C22 120.56(17) . . ?
C26 C27 H27 119.7 . . ?
C22 C27 H27 119.7 . . ?
C29 C28 H28A 109.5 . . ?
C29 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C29 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O1 C29 C30 121.8(2) . . ?
O1 C29 C28 121.5(2) . . ?
C30 C29 C28 116.7(2) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?


# END of CIF


