# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2016

####################################################################### 
# 
# 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_asb598
_database_code_depnum_ccdc_archive 'CCDC 1426280'
_audit_update_record             
;
2015-09-21 deposited with the CCDC.
2016-02-09 downloaded from the CCDC.
;
_audit_creation_date             2014-12-15
_audit_creation_method           
;
  Olex2 1.2-ac2
  (compiled 2012.03.27 svn.r2268, GUI svn.r4156)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         '2(C17 H16 Br P)'
_chemical_formula_sum            'C34 H32 Br2 P2'
_chemical_formula_weight         662.36
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C18 P1 H25 Br1'
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'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x, -y-1/2, z-1/2'

_cell_length_a                   20.3791(3)
_cell_length_b                   10.08862(14)
_cell_length_c                   15.5172(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 110.0486(17)
_cell_angle_gamma                90.00
_cell_volume                     2996.96(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    17610
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      75.8610
_cell_measurement_theta_min      4.6100
_exptl_absorpt_coefficient_mu    4.596
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79972
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.468
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1344
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.07
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0349
_diffrn_reflns_av_unetI/netI     0.0212
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            38236
_diffrn_reflns_theta_full        76.35
_diffrn_reflns_theta_max         76.35
_diffrn_reflns_theta_min         4.62
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector_area_resol_mean 10.3829
_diffrn_measured_fraction_theta_full 0.9971
_diffrn_measured_fraction_theta_max 0.9971
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   -8.00   32.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.3787   38.0000   90.0000 40

#__ type_ start__ end____ width___ exp.time_
  2 omega -114.00  -11.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.3787  -57.0000   30.0000 103

#__ type_ start__ end____ width___ exp.time_
  3 omega  -55.00  -13.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.3787  -57.0000 -180.0000 42

#__ type_ start__ end____ width___ exp.time_
  4 omega  -50.00   32.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.3787   38.0000  -30.0000 82

#__ type_ start__ end____ width___ exp.time_
  5 omega   68.00  108.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -95.0000  150.0000 40

#__ type_ start__ end____ width___ exp.time_
  6 omega   36.00   66.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000 -111.0000  150.0000 30

#__ type_ start__ end____ width___ exp.time_
  7 omega   49.00   96.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -45.0000  -90.0000 47

#__ type_ start__ end____ width___ exp.time_
  8 omega   42.00   87.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -30.0000 -150.0000 45

#__ type_ start__ end____ width___ exp.time_
  9 omega   35.00   63.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -30.0000  150.0000 28

#__ type_ start__ end____ width___ exp.time_
 10 omega   30.00   56.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -95.0000  150.0000 26

#__ type_ start__ end____ width___ exp.time_
 11 omega   93.00  149.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  178.0000   30.0000 56

#__ type_ start__ end____ width___ exp.time_
 12 omega   36.00   74.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -30.0000  -90.0000 38

#__ type_ start__ end____ width___ exp.time_
 13 omega   61.00  104.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   15.0000  150.0000 43

#__ type_ start__ end____ width___ exp.time_
 14 omega   52.00   78.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000 -111.0000   60.0000 26

#__ type_ start__ end____ width___ exp.time_
 15 omega  146.00  172.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   30.0000   60.0000 26

#__ type_ start__ end____ width___ exp.time_
 16 omega   76.00  102.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -61.0000 -150.0000 26

#__ type_ start__ end____ width___ exp.time_
 17 omega   83.00  126.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   30.0000   60.0000 43

#__ type_ start__ end____ width___ exp.time_
 18 omega   44.00   94.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -45.0000   30.0000 50

#__ type_ start__ end____ width___ exp.time_
 19 omega   56.00   98.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -45.0000  120.0000 42

#__ type_ start__ end____ width___ exp.time_
 20 omega  114.00  140.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  111.0000   60.0000 26

#__ type_ start__ end____ width___ exp.time_
 21 omega   60.00   96.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -15.0000  150.0000 36

#__ type_ start__ end____ width___ exp.time_
 22 omega  142.00  167.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -15.0000  150.0000 25

#__ type_ start__ end____ width___ exp.time_
 23 omega  137.00  172.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  111.0000   30.0000 35

#__ type_ start__ end____ width___ exp.time_
 24 omega  105.00  150.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  111.0000   90.0000 45

#__ type_ start__ end____ width___ exp.time_
 25 omega   46.00   91.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -45.0000 -180.0000 45

#__ type_ start__ end____ width___ exp.time_
 26 omega   51.00   96.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -95.0000   60.0000 45

#__ type_ start__ end____ width___ exp.time_
 27 omega  111.00  139.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -61.0000  -90.0000 28

#__ type_ start__ end____ width___ exp.time_
 28 omega  120.00  146.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   15.0000  150.0000 26

#__ type_ start__ end____ width___ exp.time_
 29 omega   41.00   66.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -30.0000  -60.0000 25

#__ type_ start__ end____ width___ exp.time_
 30 omega   70.00   96.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -61.0000  -90.0000 26

#__ type_ start__ end____ width___ exp.time_
 31 omega   91.00  116.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000 -111.0000   60.0000 25

#__ type_ start__ end____ width___ exp.time_
 32 omega  103.00  129.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   12.0000   36.2361 26

#__ type_ start__ end____ width___ exp.time_
 33 omega   52.00  100.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -95.0000  -60.0000 48

#__ type_ start__ end____ width___ exp.time_
 34 omega  124.00  149.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  178.0000 -150.0000 25

#__ type_ start__ end____ width___ exp.time_
 35 omega   92.00  118.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   61.0000   90.0000 26

#__ type_ start__ end____ width___ exp.time_
 36 omega   47.00   72.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -30.0000 -180.0000 25

#__ type_ start__ end____ width___ exp.time_
 37 omega   64.00   89.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -30.0000  -30.0000 25

#__ type_ start__ end____ width___ exp.time_
 38 omega   44.00   69.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -45.0000  150.0000 25

#__ type_ start__ end____ width___ exp.time_
 39 omega   62.00   88.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   15.0000    0.0000 26

#__ type_ start__ end____ width___ exp.time_
 40 omega   32.00   60.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000    9.0000  -55.0178 28

#__ type_ start__ end____ width___ exp.time_
 41 omega   29.00   79.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000    0.0000 -180.0000 50

#__ type_ start__ end____ width___ exp.time_
 42 omega   36.00   85.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   12.0000   36.2361 49

#__ type_ start__ end____ width___ exp.time_
 43 omega  -63.00  -37.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.3787  -77.0000 -120.0000 26

#__ type_ start__ end____ width___ exp.time_
 44 omega -109.00  -16.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.3787  -38.0000  -90.0000 93

#__ type_ start__ end____ width___ exp.time_
 45 omega -119.00  -83.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.3787  -77.0000 -120.0000 36

#__ type_ start__ end____ width___ exp.time_
 46 omega   68.00   95.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       40.3787   38.0000   90.0000 27

#__ type_ start__ end____ width___ exp.time_
 47 omega   63.00   99.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       40.3787  178.0000  150.0000 36

#__ type_ start__ end____ width___ exp.time_
 48 omega   23.00   50.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       40.3787   38.0000   90.0000 27

#__ type_ start__ end____ width___ exp.time_
 49 omega  101.00  127.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   17.0000 -171.7798 26

#__ type_ start__ end____ width___ exp.time_
 50 omega   64.00   91.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   17.0000 -171.7798 27

#__ type_ start__ end____ width___ exp.time_
 51 omega   77.00  102.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -48.0000   58.7825 25

#__ type_ start__ end____ width___ exp.time_
 52 omega   55.00   81.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   15.0000  -30.0000 26

#__ type_ start__ end____ width___ exp.time_
 53 omega   65.00  100.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000 -111.0000 -120.0000 35

#__ type_ start__ end____ width___ exp.time_
 54 omega   81.00  107.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   77.0000   60.0000 26

#__ type_ start__ end____ width___ exp.time_
 55 omega  127.00  153.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   77.0000   60.0000 26

#__ type_ start__ end____ width___ exp.time_
 56 omega  103.00  141.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  178.0000   90.0000 38

#__ type_ start__ end____ width___ exp.time_
 57 omega   86.00  130.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   30.0000   90.0000 44

#__ type_ start__ end____ width___ exp.time_
 58 omega  123.00  150.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   -9.0000 -171.4549 27

#__ type_ start__ end____ width___ exp.time_
 59 omega   80.00  117.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -77.0000   90.0000 37

#__ type_ start__ end____ width___ exp.time_
 60 omega   79.00  121.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   77.0000  -90.0000 42

#__ type_ start__ end____ width___ exp.time_
 61 omega  148.00  174.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   61.0000  150.0000 26

#__ type_ start__ end____ width___ exp.time_
 62 omega   89.00   95.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   77.0000 -120.0000 6
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0020216000
_diffrn_orient_matrix_UB_12      0.0241353000
_diffrn_orient_matrix_UB_13      -0.0971031000
_diffrn_orient_matrix_UB_21      0.0501996000
_diffrn_orient_matrix_UB_22      -0.1181984000
_diffrn_orient_matrix_UB_23      0.0118601000
_diffrn_orient_matrix_UB_31      -0.0628458000
_diffrn_orient_matrix_UB_32      -0.0936143000
_diffrn_orient_matrix_UB_33      -0.0400562000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                5769
_reflns_number_total             6269
_reflns_odcompleteness_completeness 95.12
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     80.95
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    
;
SHELXS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_refine_diff_density_max         0.494
_refine_diff_density_min         -0.394
_refine_diff_density_rms         0.069
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     347
_refine_ls_number_reflns         6269
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0305
_refine_ls_R_factor_gt           0.0275
_refine_ls_restrained_S_all      1.016
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0508P)²+0.8964P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0735
_refine_ls_wR_factor_ref         0.0765
_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. 
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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
Br1 Br 0.255835(8) 0.525725(17) 0.149085(12) 0.02408(7) Uani 1 1 d . . .
Br1A Br 0.250684(8) 0.740978(18) 0.367515(14) 0.02762(7) Uani 1 1 d . . .
P1 P 0.385905(19) 0.46036(4) 0.31996(3) 0.01703(9) Uani 1 1 d . . .
P1A P 0.117463(19) 0.80536(4) 0.20083(3) 0.01765(9) Uani 1 1 d . . .
C15A C 0.25143(9) 1.01957(19) 0.10979(13) 0.0263(4) Uani 1 1 d . . .
H15A H 0.2864 1.0002 0.0860 0.032 Uiso 1 1 calc R . .
C9 C 0.47014(8) 0.38396(15) 0.33381(11) 0.0176(3) Uani 1 1 d . . .
C9A C 0.03341(8) 0.87858(15) 0.19162(11) 0.0179(3) Uani 1 1 d . . .
C2 C 0.34904(8) 0.45517(15) 0.19629(11) 0.0188(3) Uani 1 1 d . . .
C8A C -0.01222(9) 0.89490(16) 0.10084(11) 0.0230(3) Uani 1 1 d . . .
H8A H 0.0026 0.8705 0.0526 0.028 Uiso 1 1 calc R . .
C10 C 0.49459(8) 0.34704(15) 0.26288(11) 0.0193(3) Uani 1 1 d . . .
C6A C -0.10053(9) 0.98123(17) 0.15395(14) 0.0283(4) Uani 1 1 d . . .
H6A H -0.1453 1.0148 0.1420 0.034 Uiso 1 1 calc R . .
C11A C 0.16257(8) 0.94603(16) 0.16954(11) 0.0191(3) Uani 1 1 d . . .
C8 C 0.51301(9) 0.36624(17) 0.42580(11) 0.0223(3) Uani 1 1 d . . .
H8 H 0.4964 0.3906 0.4723 0.027 Uiso 1 1 calc R . .
C6 C 0.60456(9) 0.27820(18) 0.37940(13) 0.0270(3) Uani 1 1 d . . .
H6 H 0.6494 0.2438 0.3941 0.032 Uiso 1 1 calc R . .
C3A C 0.12894(9) 0.84783(16) 0.38499(11) 0.0224(3) Uani 1 1 d . . .
H3A H 0.1563 0.8376 0.4464 0.027 Uiso 1 1 calc R . .
C11 C 0.33921(8) 0.32143(16) 0.35002(10) 0.0182(3) Uani 1 1 d . . .
C13A C 0.18307(9) 1.18009(17) 0.15726(12) 0.0236(3) Uani 1 1 d . . .
H13A H 0.1722 1.2679 0.1648 0.028 Uiso 1 1 calc R . .
C12A C 0.14673(8) 1.07816(16) 0.18116(11) 0.0214(3) Uani 1 1 d . . .
H12A H 0.1118 1.0979 0.2050 0.026 Uiso 1 1 calc R . .
C12 C 0.35556(8) 0.18873(16) 0.34039(11) 0.0205(3) Uani 1 1 d . . .
H12 H 0.3910 0.1681 0.3177 0.025 Uiso 1 1 calc R . .
C13 C 0.31897(9) 0.08793(17) 0.36466(12) 0.0236(3) Uani 1 1 d . . .
H13 H 0.3307 -0.0001 0.3594 0.028 Uiso 1 1 calc R . .
C2A C 0.15748(8) 0.81021(15) 0.32461(11) 0.0202(3) Uani 1 1 d . . .
C10A C 0.01188(8) 0.91505(15) 0.26461(11) 0.0196(3) Uani 1 1 d . . .
C16A C 0.21497(9) 0.91731(17) 0.13311(12) 0.0244(3) Uani 1 1 d . . .
H16A H 0.2254 0.8296 0.1245 0.029 Uiso 1 1 calc R . .
C3 C 0.37997(8) 0.41678(16) 0.13792(11) 0.0209(3) Uani 1 1 d . . .
H3 H 0.3547 0.4288 0.0760 0.025 Uiso 1 1 calc R . .
C15 C 0.24777(9) 0.24910(17) 0.40590(12) 0.0247(3) Uani 1 1 d . . .
H15 H 0.2114 0.2691 0.4270 0.030 Uiso 1 1 calc R . .
C16 C 0.28531(8) 0.35092(17) 0.38335(11) 0.0221(3) Uani 1 1 d . . .
H16 H 0.2744 0.4388 0.3905 0.027 Uiso 1 1 calc R . .
C14 C 0.26479(9) 0.11791(17) 0.39683(11) 0.0235(3) Uani 1 1 d . . .
H14 H 0.2400 0.0500 0.4122 0.028 Uiso 1 1 calc R . .
C14A C 0.23571(9) 1.15078(18) 0.12199(11) 0.0245(3) Uani 1 1 d . . .
H14A H 0.2603 1.2190 0.1066 0.029 Uiso 1 1 calc R . .
C18A C 0.06769(11) 1.0464(2) 0.40840(13) 0.0319(4) Uani 1 1 d . . .
H18A H 0.0987 1.0420 0.4709 0.048 Uiso 1 1 calc R . .
H18B H 0.0235 1.0820 0.4065 0.048 Uiso 1 1 calc R . .
H18C H 0.0876 1.1026 0.3739 0.048 Uiso 1 1 calc R . .
C4 C 0.45168(8) 0.35569(16) 0.16069(11) 0.0218(3) Uani 1 1 d . . .
C4A C 0.05686(9) 0.90580(17) 0.36633(11) 0.0225(3) Uani 1 1 d . . .
C5 C 0.56242(9) 0.29449(17) 0.28793(12) 0.0249(3) Uani 1 1 d . . .
H5 H 0.5797 0.2698 0.2421 0.030 Uiso 1 1 calc R . .
C5A C -0.05613(9) 0.96619(17) 0.24359(13) 0.0251(3) Uani 1 1 d . . .
H5A H -0.0716 0.9905 0.2912 0.030 Uiso 1 1 calc R . .
C7 C 0.57905(9) 0.31365(18) 0.44837(12) 0.0269(3) Uani 1 1 d . . .
H7 H 0.6065 0.3019 0.5096 0.032 Uiso 1 1 calc R . .
C18 C 0.44000(10) 0.21371(19) 0.12015(12) 0.0299(4) Uani 1 1 d . . .
H18D H 0.4844 0.1731 0.1284 0.045 Uiso 1 1 calc R . .
H18E H 0.4132 0.2180 0.0559 0.045 Uiso 1 1 calc R . .
H18F H 0.4152 0.1620 0.1510 0.045 Uiso 1 1 calc R . .
C17A C 0.02085(11) 0.8173(2) 0.41768(14) 0.0338(4) Uani 1 1 d . . .
H17A H 0.0137 0.7304 0.3909 0.051 Uiso 1 1 calc R . .
H17B H -0.0234 0.8552 0.4131 0.051 Uiso 1 1 calc R . .
H17C H 0.0498 0.8112 0.4811 0.051 Uiso 1 1 calc R . .
C7A C -0.07847(9) 0.94642(17) 0.08172(13) 0.0274(4) Uani 1 1 d . . .
H7A H -0.1079 0.9576 0.0213 0.033 Uiso 1 1 calc R . .
C17 C 0.49052(10) 0.4393(2) 0.10998(14) 0.0336(4) Uani 1 1 d . . .
H17D H 0.4984 0.5270 0.1356 0.050 Uiso 1 1 calc R . .
H17E H 0.4628 0.4446 0.0461 0.050 Uiso 1 1 calc R . .
H17F H 0.5346 0.3985 0.1167 0.050 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
Br1 C2 1.9228(15) . ?
Br1A C2A 1.9162(15) . ?
P1 C9 1.8260(15) . ?
P1 C2 1.8059(16) . ?
P1 C11 1.8417(16) . ?
P1A C9A 1.8254(15) . ?
P1A C11A 1.8441(16) . ?
P1A C2A 1.8118(17) . ?
C15A H15A 0.9300 . ?
C15A C16A 1.390(2) . ?
C15A C14A 1.390(3) . ?
C9 C10 1.405(2) . ?
C9 C8 1.406(2) . ?
C9A C8A 1.406(2) . ?
C9A C10A 1.397(2) . ?
C2 C3 1.326(2) . ?
C8A H8A 0.9300 . ?
C8A C7A 1.381(2) . ?
C10 C4 1.528(2) . ?
C10 C5 1.405(2) . ?
C6A H6A 0.9300 . ?
C6A C5A 1.383(3) . ?
C6A C7A 1.388(3) . ?
C11A C12A 1.398(2) . ?
C11A C16A 1.399(2) . ?
C8 H8 0.9300 . ?
C8 C7 1.376(2) . ?
C6 H6 0.9300 . ?
C6 C5 1.394(3) . ?
C6 C7 1.387(3) . ?
C3A H3A 0.9300 . ?
C3A C2A 1.317(2) . ?
C3A C4A 1.514(2) . ?
C11 C12 1.400(2) . ?
C11 C16 1.397(2) . ?
C13A H13A 0.9300 . ?
C13A C12A 1.390(2) . ?
C13A C14A 1.393(3) . ?
C12A H12A 0.9300 . ?
C12 H12 0.9300 . ?
C12 C13 1.387(2) . ?
C13 H13 0.9300 . ?
C13 C14 1.392(2) . ?
C10A C4A 1.532(2) . ?
C10A C5A 1.408(2) . ?
C16A H16A 0.9300 . ?
C3 H3 0.9300 . ?
C3 C4 1.512(2) . ?
C15 H15 0.9300 . ?
C15 C16 1.395(2) . ?
C15 C14 1.388(2) . ?
C16 H16 0.9300 . ?
C14 H14 0.9300 . ?
C14A H14A 0.9300 . ?
C18A H18A 0.9600 . ?
C18A H18B 0.9600 . ?
C18A H18C 0.9600 . ?
C18A C4A 1.545(2) . ?
C4 C18 1.550(2) . ?
C4 C17 1.544(2) . ?
C4A C17A 1.540(2) . ?
C5 H5 0.9300 . ?
C5A H5A 0.9300 . ?
C7 H7 0.9300 . ?
C18 H18D 0.9600 . ?
C18 H18E 0.9600 . ?
C18 H18F 0.9600 . ?
C17A H17A 0.9600 . ?
C17A H17B 0.9600 . ?
C17A H17C 0.9600 . ?
C7A H7A 0.9300 . ?
C17 H17D 0.9600 . ?
C17 H17E 0.9600 . ?
C17 H17F 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C9 P1 C11 101.27(7) . . ?
C2 P1 C9 98.31(7) . . ?
C2 P1 C11 100.61(7) . . ?
C9A P1A C11A 101.95(7) . . ?
C2A P1A C9A 98.13(7) . . ?
C2A P1A C11A 100.05(7) . . ?
C16A C15A H15A 119.9 . . ?
C16A C15A C14A 120.17(16) . . ?
C14A C15A H15A 119.9 . . ?
C10 C9 P1 126.25(12) . . ?
C10 C9 C8 119.84(14) . . ?
C8 C9 P1 113.88(12) . . ?
C8A C9A P1A 113.97(12) . . ?
C10A C9A P1A 126.17(12) . . ?
C10A C9A C8A 119.85(14) . . ?
P1 C2 Br1 113.00(8) . . ?
C3 C2 Br1 119.12(12) . . ?
C3 C2 P1 127.75(12) . . ?
C9A C8A H8A 119.3 . . ?
C7A C8A C9A 121.43(16) . . ?
C7A C8A H8A 119.3 . . ?
C9 C10 C4 124.54(14) . . ?
C9 C10 C5 117.56(15) . . ?
C5 C10 C4 117.86(14) . . ?
C5A C6A H6A 119.9 . . ?
C5A C6A C7A 120.18(16) . . ?
C7A C6A H6A 119.9 . . ?
C12A C11A P1A 122.82(12) . . ?
C12A C11A C16A 119.44(15) . . ?
C16A C11A P1A 117.74(12) . . ?
C9 C8 H8 119.3 . . ?
C7 C8 C9 121.37(16) . . ?
C7 C8 H8 119.3 . . ?
C5 C6 H6 120.3 . . ?
C7 C6 H6 120.3 . . ?
C7 C6 C5 119.48(16) . . ?
C2A C3A H3A 116.1 . . ?
C2A C3A C4A 127.70(15) . . ?
C4A C3A H3A 116.1 . . ?
C12 C11 P1 122.56(12) . . ?
C16 C11 P1 118.15(12) . . ?
C16 C11 C12 119.29(15) . . ?
C12A C13A H13A 120.0 . . ?
C12A C13A C14A 120.02(16) . . ?
C14A C13A H13A 120.0 . . ?
C11A C12A H12A 119.9 . . ?
C13A C12A C11A 120.24(15) . . ?
C13A C12A H12A 119.9 . . ?
C11 C12 H12 119.9 . . ?
C13 C12 C11 120.15(15) . . ?
C13 C12 H12 119.9 . . ?
C12 C13 H13 119.9 . . ?
C12 C13 C14 120.29(16) . . ?
C14 C13 H13 119.9 . . ?
P1A C2A Br1A 113.01(9) . . ?
C3A C2A Br1A 119.00(12) . . ?
C3A C2A P1A 127.88(12) . . ?
C9A C10A C4A 125.16(14) . . ?
C9A C10A C5A 117.80(15) . . ?
C5A C10A C4A 117.03(15) . . ?
C15A C16A C11A 120.11(16) . . ?
C15A C16A H16A 119.9 . . ?
C11A C16A H16A 119.9 . . ?
C2 C3 H3 116.3 . . ?
C2 C3 C4 127.36(14) . . ?
C4 C3 H3 116.3 . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C14 C15 C16 119.94(16) . . ?
C11 C16 H16 119.9 . . ?
C15 C16 C11 120.30(16) . . ?
C15 C16 H16 119.9 . . ?
C13 C14 H14 120.0 . . ?
C15 C14 C13 120.02(15) . . ?
C15 C14 H14 120.0 . . ?
C15A C14A C13A 120.01(15) . . ?
C15A C14A H14A 120.0 . . ?
C13A C14A H14A 120.0 . . ?
H18A C18A H18B 109.5 . . ?
H18A C18A H18C 109.5 . . ?
H18B C18A H18C 109.5 . . ?
C4A C18A H18A 109.5 . . ?
C4A C18A H18B 109.5 . . ?
C4A C18A H18C 109.5 . . ?
C10 C4 C18 108.78(14) . . ?
C10 C4 C17 110.42(14) . . ?
C3 C4 C10 115.42(13) . . ?
C3 C4 C18 106.27(14) . . ?
C3 C4 C17 106.34(14) . . ?
C17 C4 C18 109.42(15) . . ?
C3A C4A C10A 114.78(13) . . ?
C3A C4A C18A 106.57(14) . . ?
C3A C4A C17A 106.28(14) . . ?
C10A C4A C18A 109.12(14) . . ?
C10A C4A C17A 110.21(14) . . ?
C17A C4A C18A 109.74(15) . . ?
C10 C5 H5 119.0 . . ?
C6 C5 C10 122.03(16) . . ?
C6 C5 H5 119.0 . . ?
C6A C5A C10A 121.71(16) . . ?
C6A C5A H5A 119.1 . . ?
C10A C5A H5A 119.1 . . ?
C8 C7 C6 119.71(16) . . ?
C8 C7 H7 120.1 . . ?
C6 C7 H7 120.1 . . ?
C4 C18 H18D 109.5 . . ?
C4 C18 H18E 109.5 . . ?
C4 C18 H18F 109.5 . . ?
H18D C18 H18E 109.5 . . ?
H18D C18 H18F 109.5 . . ?
H18E C18 H18F 109.5 . . ?
C4A C17A H17A 109.5 . . ?
C4A C17A H17B 109.5 . . ?
C4A C17A H17C 109.5 . . ?
H17A C17A H17B 109.5 . . ?
H17A C17A H17C 109.5 . . ?
H17B C17A H17C 109.5 . . ?
C8A C7A C6A 119.03(16) . . ?
C8A C7A H7A 120.5 . . ?
C6A C7A H7A 120.5 . . ?
C4 C17 H17D 109.5 . . ?
C4 C17 H17E 109.5 . . ?
C4 C17 H17F 109.5 . . ?
H17D C17 H17E 109.5 . . ?
H17D C17 H17F 109.5 . . ?
H17E C17 H17F 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
Br1 C2 C3 C4 -178.20(12) . . . . ?
P1 C9 C10 C4 -4.8(2) . . . . ?
P1 C9 C10 C5 177.38(12) . . . . ?
P1 C9 C8 C7 -178.04(13) . . . . ?
P1 C2 C3 C4 6.2(3) . . . . ?
P1 C11 C12 C13 179.57(12) . . . . ?
P1 C11 C16 C15 179.14(13) . . . . ?
P1A C9A C8A C7A 178.68(13) . . . . ?
P1A C9A C10A C4A 3.0(2) . . . . ?
P1A C9A C10A C5A -177.92(12) . . . . ?
P1A C11A C12A C13A 179.27(12) . . . . ?
P1A C11A C16A C15A -178.92(13) . . . . ?
C9 P1 C2 Br1 178.97(8) . . . . ?
C9 P1 C2 C3 -5.23(16) . . . . ?
C9 P1 C11 C12 -25.69(14) . . . . ?
C9 P1 C11 C16 154.55(12) . . . . ?
C9 C10 C4 C3 3.9(2) . . . . ?
C9 C10 C4 C18 -115.36(17) . . . . ?
C9 C10 C4 C17 124.54(17) . . . . ?
C9 C10 C5 C6 0.3(2) . . . . ?
C9 C8 C7 C6 0.6(3) . . . . ?
C9A P1A C11A C12A 25.83(15) . . . . ?
C9A P1A C11A C16A -154.47(13) . . . . ?
C9A P1A C2A Br1A -179.68(8) . . . . ?
C9A P1A C2A C3A 4.24(17) . . . . ?
C9A C8A C7A C6A -0.8(3) . . . . ?
C9A C10A C4A C3A -2.0(2) . . . . ?
C9A C10A C4A C18A 117.50(17) . . . . ?
C9A C10A C4A C17A -121.94(17) . . . . ?
C9A C10A C5A C6A -0.4(2) . . . . ?
C2 P1 C9 C10 4.55(15) . . . . ?
C2 P1 C9 C8 -177.26(12) . . . . ?
C2 P1 C11 C12 75.11(14) . . . . ?
C2 P1 C11 C16 -104.65(13) . . . . ?
C2 C3 C4 C10 -4.7(2) . . . . ?
C2 C3 C4 C18 115.98(18) . . . . ?
C2 C3 C4 C17 -127.49(18) . . . . ?
C8A C9A C10A C4A -178.39(15) . . . . ?
C8A C9A C10A C5A 0.7(2) . . . . ?
C10 C9 C8 C7 0.3(2) . . . . ?
C11A P1A C9A C8A 75.76(13) . . . . ?
C11A P1A C9A C10A -105.57(14) . . . . ?
C11A P1A C2A Br1A -75.92(9) . . . . ?
C11A P1A C2A C3A 107.99(16) . . . . ?
C8 C9 C10 C4 177.10(15) . . . . ?
C8 C9 C10 C5 -0.7(2) . . . . ?
C11 P1 C9 C10 107.19(14) . . . . ?
C11 P1 C9 C8 -74.62(13) . . . . ?
C11 P1 C2 Br1 75.77(9) . . . . ?
C11 P1 C2 C3 -108.43(15) . . . . ?
C11 C12 C13 C14 1.4(2) . . . . ?
C12A C11A C16A C15A 0.8(2) . . . . ?
C12A C13A C14A C15A 0.7(3) . . . . ?
C12 C11 C16 C15 -0.6(2) . . . . ?
C12 C13 C14 C15 -0.9(3) . . . . ?
C2A P1A C9A C8A 177.91(12) . . . . ?
C2A P1A C9A C10A -3.42(15) . . . . ?
C2A P1A C11A C12A -74.79(14) . . . . ?
C2A P1A C11A C16A 104.91(13) . . . . ?
C2A C3A C4A C10A 2.8(2) . . . . ?
C2A C3A C4A C18A -118.07(19) . . . . ?
C2A C3A C4A C17A 124.93(19) . . . . ?
C10A C9A C8A C7A -0.1(2) . . . . ?
C16A C15A C14A C13A -0.3(3) . . . . ?
C16A C11A C12A C13A -0.4(2) . . . . ?
C16 C11 C12 C13 -0.7(2) . . . . ?
C16 C15 C14 C13 -0.4(3) . . . . ?
C14 C15 C16 C11 1.2(3) . . . . ?
C14A C15A C16A C11A -0.4(3) . . . . ?
C14A C13A C12A C11A -0.3(2) . . . . ?
C4 C10 C5 C6 -177.64(16) . . . . ?
C4A C3A C2A Br1A 179.47(13) . . . . ?
C4A C3A C2A P1A -4.6(3) . . . . ?
C4A C10A C5A C6A 178.69(15) . . . . ?
C5 C10 C4 C3 -178.27(14) . . . . ?
C5 C10 C4 C18 62.44(19) . . . . ?
C5 C10 C4 C17 -57.7(2) . . . . ?
C5 C6 C7 C8 -1.0(3) . . . . ?
C5A C6A C7A C8A 1.0(3) . . . . ?
C5A C10A C4A C3A 178.93(14) . . . . ?
C5A C10A C4A C18A -61.57(19) . . . . ?
C5A C10A C4A C17A 59.00(19) . . . . ?
C7 C6 C5 C10 0.5(3) . . . . ?
C7A C6A C5A C10A -0.4(3) . . . . ?

####################################################################### 
# 
# 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_km868
_database_code_depnum_ccdc_archive 'CCDC 1432267'
_audit_update_record             
;
2015-10-20 deposited with the CCDC.
2016-02-09 downloaded from the CCDC.
;
_audit_creation_date             2015-10-13
_audit_creation_method           
;
  Olex2 1.2-ac2
  (compiled 2012.03.27 svn.r2268, GUI svn.r4156)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C34 H32 Br2 Cl2 P2 Pd, 2(C H2 Cl2)'
_chemical_formula_sum            'C36 H36 Br2 Cl6 P2 Pd'
_chemical_formula_weight         1009.51
_chemical_melting_point          ?
_chemical_oxdiff_formula         'pt1 C15 N4 Cl2'
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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'
P P 0.1023 0.0942 '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'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   8.7824(4)
_cell_length_b                   11.1066(6)
_cell_length_c                   11.4473(6)
_cell_angle_alpha                103.246(5)
_cell_angle_beta                 106.855(5)
_cell_angle_gamma                107.784(5)
_cell_volume                     953.72(9)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    3299
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.2377
_cell_measurement_theta_min      2.6162
_exptl_absorpt_coefficient_mu    3.112
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.93175
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.758
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       tables
_exptl_crystal_F_000             500
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.10
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0263
_diffrn_reflns_av_unetI/netI     0.0454
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7578
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.62
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.2096
_diffrn_measured_fraction_theta_full 0.9828
_diffrn_measured_fraction_theta_max 0.9828
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -29.00    2.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.8777   57.0000 -180.0000 31

#__ type_ start__ end____ width___ exp.time_
  2 omega  -79.00  -53.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.8777 -178.0000  -90.0000 26

#__ type_ start__ end____ width___ exp.time_
  3 omega  -24.00   22.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.8777  -99.0000    0.0000 46

#__ type_ start__ end____ width___ exp.time_
  4 omega  -19.00   14.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.8777  -99.0000 -150.0000 33

#__ type_ start__ end____ width___ exp.time_
  5 omega   50.00   95.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       18.8152 -178.0000 -180.0000 45

#__ type_ start__ end____ width___ exp.time_
  6 omega   36.00   67.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       18.8152  178.0000 -150.0000 31

#__ type_ start__ end____ width___ exp.time_
  7 omega   -7.00   87.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       18.8152   38.0000    0.0000 94

#__ type_ start__ end____ width___ exp.time_
  8 omega  -39.00   48.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       18.8152  -19.0000  150.0000 87
;
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0235843000
_diffrn_orient_matrix_UB_12      0.0031092000
_diffrn_orient_matrix_UB_13      -0.0636332000
_diffrn_orient_matrix_UB_21      0.0852437000
_diffrn_orient_matrix_UB_22      0.0476322000
_diffrn_orient_matrix_UB_23      0.0174643000
_diffrn_orient_matrix_UB_31      0.0254719000
_diffrn_orient_matrix_UB_32      -0.0533098000
_diffrn_orient_matrix_UB_33      -0.0204318000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                3390
_reflns_number_total             4114
_reflns_odcompleteness_completeness 98.28
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    'J. Appl. Cryst. (2007) 40, 786-790'
_refine_diff_density_max         2.650
_refine_diff_density_min         -0.501
_refine_diff_density_rms         0.137
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     198
_refine_ls_number_reflns         4114
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0631
_refine_ls_R_factor_gt           0.0511
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0675P)²+1.7012P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1245
_refine_ls_wR_factor_ref         0.1339
_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. 
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
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
Pd1 Pd 0.5000 0.5000 0.5000 0.02833(15) Uani 1 2 d S . .
Br1 Br 0.27794(7) 0.80982(5) 0.47916(5) 0.03619(16) Uani 1 1 d . . .
Cl1 Cl 0.65113(17) 0.43635(13) 0.38228(12) 0.0361(3) Uani 1 1 d . . .
Cl3 Cl 0.7013(3) 0.96729(16) 0.96119(16) 0.0558(4) Uani 1 1 d . . .
P1 P 0.38635(16) 0.58616(12) 0.34436(12) 0.0293(3) Uani 1 1 d . . .
Cl2 Cl 0.7611(2) 0.94950(16) 0.72075(15) 0.0504(4) Uani 1 1 d . . .
C11 C 0.5417(7) 0.7282(5) 0.3312(5) 0.0337(11) Uani 1 1 d . . .
C6 C 0.1234(7) 0.2781(5) -0.0706(5) 0.0372(11) Uani 1 1 d . . .
H6 H 0.0722 0.2163 -0.1551 0.045 Uiso 1 1 calc R . .
C14 C 0.7797(7) 0.9392(5) 0.3023(5) 0.0389(12) Uani 1 1 d . . .
H14 H 0.8592 1.0100 0.2928 0.047 Uiso 1 1 calc R . .
C2 C 0.2129(7) 0.6359(5) 0.3574(5) 0.0319(10) Uani 1 1 d . . .
C15 C 0.6032(8) 0.9081(5) 0.2456(6) 0.0407(12) Uani 1 1 d . . .
H15 H 0.5643 0.9578 0.1978 0.049 Uiso 1 1 calc R . .
C3 C 0.0484(7) 0.5539(5) 0.2942(5) 0.0314(10) Uani 1 1 d . . .
H3 H -0.0333 0.5863 0.3078 0.038 Uiso 1 1 calc R . .
C10 C 0.0955(6) 0.3937(5) 0.1256(5) 0.0286(10) Uani 1 1 d . . .
C12 C 0.7203(7) 0.7616(5) 0.3893(5) 0.0344(11) Uani 1 1 d . . .
H12 H 0.7603 0.7140 0.4393 0.041 Uiso 1 1 calc R . .
C9 C 0.2760(6) 0.4643(5) 0.1804(5) 0.0293(3) Uani 1 1 d . . .
C5 C 0.0233(7) 0.3001(5) -0.0026(5) 0.0346(11) Uani 1 1 d . . .
H5 H -0.0963 0.2518 -0.0423 0.042 Uiso 1 1 calc R . .
C4 C -0.0190(6) 0.4101(5) 0.2006(5) 0.0309(10) Uani 1 1 d . . .
C16 C 0.4847(7) 0.8025(5) 0.2604(5) 0.0363(11) Uani 1 1 d . . .
H16 H 0.3666 0.7819 0.2226 0.044 Uiso 1 1 calc R . .
C13 C 0.8368(7) 0.8651(5) 0.3724(5) 0.0380(11) Uani 1 1 d . . .
H13 H 0.9549 0.8850 0.4087 0.046 Uiso 1 1 calc R . .
C17 C -0.2080(6) 0.3715(5) 0.1089(5) 0.0362(11) Uani 1 1 d . . .
H17A H -0.2721 0.3935 0.1595 0.054 Uiso 1 1 calc R . .
H17B H -0.2610 0.2765 0.0602 0.054 Uiso 1 1 calc R . .
H17C H -0.2083 0.4207 0.0499 0.054 Uiso 1 1 calc R . .
C19 C 0.7310(10) 0.8695(6) 0.8326(6) 0.0533(16) Uani 1 1 d . . .
H19A H 0.8313 0.8497 0.8680 0.064 Uiso 1 1 calc R . .
H19B H 0.6304 0.7845 0.7874 0.064 Uiso 1 1 calc R . .
C18 C -0.0209(7) 0.3160(5) 0.2817(5) 0.0347(11) Uani 1 1 d . . .
H18A H 0.0956 0.3384 0.3393 0.052 Uiso 1 1 calc R . .
H18B H -0.0700 0.2239 0.2242 0.052 Uiso 1 1 calc R . .
H18C H -0.0896 0.3273 0.3318 0.052 Uiso 1 1 calc R . .
C8 C 0.3772(6) 0.4392(5) 0.1076(5) 0.0293(3) Uani 1 1 d . . .
H8 H 0.4970 0.4870 0.1451 0.035 Uiso 1 1 calc R . .
C7 C 0.3058(6) 0.3507(5) -0.0105(5) 0.0293(3) Uani 1 1 d . . .
H7 H 0.3750 0.3353 -0.0552 0.035 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
Pd1 Cl1 2.2916(12) . ?
Pd1 Cl1 2.2916(12) 2_666 ?
Pd1 P1 2.3281(12) . ?
Pd1 P1 2.3281(12) 2_666 ?
Br1 C2 1.906(5) . ?
Cl3 C19 1.754(6) . ?
P1 C11 1.813(5) . ?
P1 C2 1.804(5) . ?
P1 C9 1.809(5) . ?
Cl2 C19 1.753(6) . ?
C11 C12 1.403(7) . ?
C11 C16 1.383(7) . ?
C6 H6 0.9300 . ?
C6 C5 1.370(7) . ?
C6 C7 1.417(7) . ?
C14 H14 0.9300 . ?
C14 C15 1.389(8) . ?
C14 C13 1.376(8) . ?
C2 C3 1.315(7) . ?
C15 H15 0.9300 . ?
C15 C16 1.391(8) . ?
C3 H3 0.9300 . ?
C3 C4 1.524(7) . ?
C10 C9 1.400(7) . ?
C10 C5 1.412(7) . ?
C10 C4 1.525(7) . ?
C12 H12 0.9300 . ?
C12 C13 1.381(7) . ?
C9 C8 1.428(7) . ?
C5 H5 0.9300 . ?
C4 C17 1.546(7) . ?
C4 C18 1.548(7) . ?
C16 H16 0.9300 . ?
C13 H13 0.9300 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C8 H8 0.9300 . ?
C8 C7 1.308(7) . ?
C7 H7 0.9300 . ?

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
Cl1 Pd1 Cl1 180.00(7) . 2_666 ?
Cl1 Pd1 P1 91.06(4) 2_666 . ?
Cl1 Pd1 P1 88.94(4) . . ?
Cl1 Pd1 P1 88.94(4) 2_666 2_666 ?
Cl1 Pd1 P1 91.06(4) . 2_666 ?
P1 Pd1 P1 180.0 . 2_666 ?
C11 P1 Pd1 115.80(17) . . ?
C2 P1 Pd1 116.06(16) . . ?
C2 P1 C11 105.7(2) . . ?
C2 P1 C9 99.2(2) . . ?
C9 P1 Pd1 113.84(16) . . ?
C9 P1 C11 104.3(2) . . ?
C12 C11 P1 120.5(4) . . ?
C16 C11 P1 120.1(4) . . ?
C16 C11 C12 119.3(5) . . ?
C5 C6 H6 120.4 . . ?
C5 C6 C7 119.2(5) . . ?
C7 C6 H6 120.4 . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C13 C14 C15 120.0(5) . . ?
P1 C2 Br1 116.9(3) . . ?
C3 C2 Br1 120.3(4) . . ?
C3 C2 P1 122.6(4) . . ?
C14 C15 H15 120.1 . . ?
C14 C15 C16 119.9(5) . . ?
C16 C15 H15 120.1 . . ?
C2 C3 H3 117.4 . . ?
C2 C3 C4 125.1(4) . . ?
C4 C3 H3 117.4 . . ?
C9 C10 C5 116.6(4) . . ?
C9 C10 C4 122.7(4) . . ?
C5 C10 C4 120.7(4) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 C11 119.9(5) . . ?
C13 C12 H12 120.0 . . ?
C10 C9 P1 121.4(4) . . ?
C10 C9 C8 120.0(4) . . ?
C8 C9 P1 118.6(4) . . ?
C6 C5 C10 122.3(5) . . ?
C6 C5 H5 118.9 . . ?
C10 C5 H5 118.9 . . ?
C3 C4 C10 112.3(4) . . ?
C3 C4 C17 107.8(4) . . ?
C3 C4 C18 107.9(4) . . ?
C10 C4 C17 112.1(4) . . ?
C10 C4 C18 108.4(4) . . ?
C17 C4 C18 108.3(4) . . ?
C11 C16 C15 120.3(5) . . ?
C11 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C14 C13 C12 120.6(5) . . ?
C14 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
C4 C17 H17A 109.5 . . ?
C4 C17 H17B 109.5 . . ?
C4 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Cl3 C19 H19A 109.0 . . ?
Cl3 C19 H19B 109.0 . . ?
Cl2 C19 Cl3 112.9(3) . . ?
Cl2 C19 H19A 109.0 . . ?
Cl2 C19 H19B 109.0 . . ?
H19A C19 H19B 107.8 . . ?
C4 C18 H18A 109.5 . . ?
C4 C18 H18B 109.5 . . ?
C4 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C9 C8 H8 119.2 . . ?
C7 C8 C9 121.6(5) . . ?
C7 C8 H8 119.2 . . ?
C6 C7 H7 119.9 . . ?
C8 C7 C6 120.3(5) . . ?
C8 C7 H7 119.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pd1 P1 C11 C12 14.1(5) . . . . ?
Pd1 P1 C11 C16 -167.7(4) . . . . ?
Pd1 P1 C2 Br1 82.2(3) . . . . ?
Pd1 P1 C2 C3 -92.8(4) . . . . ?
Pd1 P1 C9 C10 96.9(4) . . . . ?
Pd1 P1 C9 C8 -82.0(4) . . . . ?
Br1 C2 C3 C4 -176.4(4) . . . . ?
Cl1 Pd1 P1 C11 -65.09(18) . . . . ?
Cl1 Pd1 P1 C11 114.91(18) 2_666 . . . ?
Cl1 Pd1 P1 C2 170.05(19) . . . . ?
Cl1 Pd1 P1 C2 -9.95(19) 2_666 . . . ?
Cl1 Pd1 P1 C9 -124.16(18) 2_666 . . . ?
Cl1 Pd1 P1 C9 55.84(18) . . . . ?
P1 Pd1 P1 C11 125(19) 2_666 . . . ?
P1 Pd1 P1 C2 0(20) 2_666 . . . ?
P1 Pd1 P1 C9 -114(19) 2_666 . . . ?
P1 C11 C12 C13 176.3(4) . . . . ?
P1 C11 C16 C15 -177.4(4) . . . . ?
P1 C2 C3 C4 -1.6(7) . . . . ?
P1 C9 C8 C7 178.8(4) . . . . ?
C11 P1 C2 Br1 -47.7(3) . . . . ?
C11 P1 C2 C3 137.4(4) . . . . ?
C11 P1 C9 C10 -136.0(4) . . . . ?
C11 P1 C9 C8 45.1(4) . . . . ?
C11 C12 C13 C14 2.1(8) . . . . ?
C14 C15 C16 C11 -0.1(8) . . . . ?
C2 P1 C11 C12 144.1(4) . . . . ?
C2 P1 C11 C16 -37.7(5) . . . . ?
C2 P1 C9 C10 -27.0(4) . . . . ?
C2 P1 C9 C8 154.1(4) . . . . ?
C2 C3 C4 C10 -33.6(7) . . . . ?
C2 C3 C4 C17 -157.5(5) . . . . ?
C2 C3 C4 C18 85.8(6) . . . . ?
C15 C14 C13 C12 -1.3(8) . . . . ?
C10 C9 C8 C7 -0.2(7) . . . . ?
C12 C11 C16 C15 0.9(8) . . . . ?
C9 P1 C11 C12 -111.8(4) . . . . ?
C9 P1 C11 C16 66.4(5) . . . . ?
C9 P1 C2 Br1 -155.5(3) . . . . ?
C9 P1 C2 C3 29.6(5) . . . . ?
C9 C10 C5 C6 0.4(7) . . . . ?
C9 C10 C4 C3 34.9(6) . . . . ?
C9 C10 C4 C17 156.4(4) . . . . ?
C9 C10 C4 C18 -84.2(5) . . . . ?
C9 C8 C7 C6 1.0(7) . . . . ?
C5 C6 C7 C8 -1.1(8) . . . . ?
C5 C10 C9 P1 -179.4(4) . . . . ?
C5 C10 C9 C8 -0.5(7) . . . . ?
C5 C10 C4 C3 -148.1(5) . . . . ?
C5 C10 C4 C17 -26.6(6) . . . . ?
C5 C10 C4 C18 92.8(5) . . . . ?
C4 C10 C9 P1 -2.3(6) . . . . ?
C4 C10 C9 C8 176.6(4) . . . . ?
C4 C10 C5 C6 -176.8(5) . . . . ?
C16 C11 C12 C13 -1.9(7) . . . . ?
C13 C14 C15 C16 0.3(8) . . . . ?
C7 C6 C5 C10 0.4(8) . . . . ?

_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: '
####################################################################### 
# 
# 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_103-121-2746_kma-805
_database_code_depnum_ccdc_archive 'CCDC 1432268'
_audit_update_record             
;
2015-10-20 deposited with the CCDC.
2016-02-09 downloaded from the CCDC.
;
_audit_creation_date             2015-10-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H32 Br2 Cl2 P2 Pt'
_chemical_formula_sum            'C34 H32 Br2 Cl2 P2 Pt'
_chemical_formula_weight         928.34
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Pt P2 Cl2 Br2 C22 H22'
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'
Br Br -0.2901 2.4595 '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'
P P 0.1023 0.0942 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.3816(3)
_cell_length_b                   18.9270(4)
_cell_length_c                   16.0478(4)
_cell_angle_alpha                90
_cell_angle_beta                 109.582(3)
_cell_angle_gamma                90
_cell_volume                     3257.08(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    15705
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      36.1320
_cell_measurement_theta_min      3.1980
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    7.048
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.41292
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'yellowish yellow'
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.893
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1792
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0271
_diffrn_reflns_av_unetI/netI     0.0242
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            25858
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_min         2.672
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector_area_resol_mean 16.2096
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega -110.00  -54.00   1.0000   70.9200
omega____ theta____ kappa____ phi______ frames
    -      -35.2878  178.0000   60.0000 56

#__ type_ start__ end____ width___ exp.time_
  2 omega   12.00   37.00   1.0000   70.9200
omega____ theta____ kappa____ phi______ frames
    -      -35.2878   38.0000 -120.0000 25

#__ type_ start__ end____ width___ exp.time_
  3 omega  -60.00   -2.00   1.0000   70.9200
omega____ theta____ kappa____ phi______ frames
    -      -35.2878   38.0000 -120.0000 58

#__ type_ start__ end____ width___ exp.time_
  4 omega   36.00  106.00   1.0000   70.9200
omega____ theta____ kappa____ phi______ frames
    -       36.5378  178.0000    0.0000 70

#__ type_ start__ end____ width___ exp.time_
  5 omega   36.00  111.00   1.0000   70.9200
omega____ theta____ kappa____ phi______ frames
    -       36.5378  178.0000   90.0000 75

#__ type_ start__ end____ width___ exp.time_
  6 omega   35.00  103.00   1.0000   70.9200
omega____ theta____ kappa____ phi______ frames
    -       36.5378  178.0000  150.0000 68

#__ type_ start__ end____ width___ exp.time_
  7 omega -102.00  -63.00   1.0000   70.9200
omega____ theta____ kappa____ phi______ frames
    -      -35.2878  -38.0000   90.0000 39

#__ type_ start__ end____ width___ exp.time_
  8 omega  -58.00  -33.00   1.0000   70.9200
omega____ theta____ kappa____ phi______ frames
    -      -35.2878  -57.0000   30.0000 25
;
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0592733000
_diffrn_orient_matrix_UB_12      -0.0072110000
_diffrn_orient_matrix_UB_13      0.0318286000
_diffrn_orient_matrix_UB_21      -0.0245390000
_diffrn_orient_matrix_UB_22      -0.0306910000
_diffrn_orient_matrix_UB_23      0.0134814000
_diffrn_orient_matrix_UB_31      0.0161077000
_diffrn_orient_matrix_UB_32      -0.0202407000
_diffrn_orient_matrix_UB_33      -0.0317671000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6829
_reflns_number_total             7480
_reflns_odcompleteness_completeness 99.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     35.02
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         1.773
_refine_diff_density_min         -0.773
_refine_diff_density_rms         0.110
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     374
_refine_ls_number_reflns         7480
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0282
_refine_ls_R_factor_gt           0.0238
_refine_ls_restrained_S_all      1.103
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0192P)²+7.3258P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0534
_refine_ls_wR_factor_ref         0.0552
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3A(H3A), C8A(H8A), C16A(H16A), C16(H16), C14(H14), C13(H13), C15A(H15A),
 C14A(H14A), C15(H15), C12A(H12A), C7A(H7A), C12(H12), C3(H3), C5A(H5A),
 C13A(H13A), C5(H5), C6A(H6A), C8(H8), C6(H6), C7(H7)
2.b Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C18A(H18A,H18B,H18C), C18(H18D,H18E,H18F), C17A(H17D,
 H17E,H17F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.44596(2) 0.10307(2) 0.71317(2) 0.01310(4) Uani 1 1 d . . . . .
Br1A Br 0.18004(3) 0.15176(2) 0.49329(2) 0.02003(7) Uani 1 1 d . . . . .
C3A C 0.2594(3) 0.29200(18) 0.5338(2) 0.0210(7) Uani 1 1 d . . . . .
H3A H 0.1794 0.2999 0.4945 0.025 Uiso 1 1 calc R . . . .
P1 P 0.27448(7) 0.12923(4) 0.74769(5) 0.01333(15) Uani 1 1 d . . . . .
Cl1 Cl 0.44958(8) -0.00883(4) 0.77770(5) 0.02001(16) Uani 1 1 d . . . . .
P1A P 0.44138(7) 0.19489(4) 0.62307(5) 0.01354(16) Uani 1 1 d . . . . .
Cl2 Cl 0.64549(7) 0.07716(4) 0.70800(6) 0.02143(16) Uani 1 1 d . . . . .
C11 C 0.2870(3) 0.10395(16) 0.8609(2) 0.0150(6) Uani 1 1 d . . . . .
C11A C 0.5071(3) 0.17074(17) 0.5374(2) 0.0159(6) Uani 1 1 d . . . . .
C8A C 0.6313(3) 0.27136(19) 0.7360(2) 0.0218(7) Uani 1 1 d . . . . .
H8A H 0.6621 0.2270 0.7573 0.026 Uiso 1 1 calc R . . . .
C9 C 0.1255(3) 0.09260(16) 0.6808(2) 0.0160(6) Uani 1 1 d . . . . .
C9A C 0.5160(3) 0.27733(17) 0.6686(2) 0.0175(7) Uani 1 1 d . . . . .
C16A C 0.4784(3) 0.10514(17) 0.4956(2) 0.0188(7) Uani 1 1 d . . . . .
H16A H 0.4320 0.0725 0.5148 0.023 Uiso 1 1 calc R . . . .
C2 C 0.2361(3) 0.22129(16) 0.7506(2) 0.0161(6) Uani 1 1 d . . . . .
C16 C 0.1780(3) 0.10331(17) 0.8830(2) 0.0206(7) Uani 1 1 d . . . . .
H16 H 0.1017 0.1138 0.8401 0.025 Uiso 1 1 calc R . . . .
C14 C 0.2960(3) 0.07071(17) 1.0329(2) 0.0200(7) Uani 1 1 d . . . . .
H14 H 0.2989 0.0591 1.0899 0.024 Uiso 1 1 calc R . . . .
C13 C 0.4044(3) 0.07177(17) 1.0117(2) 0.0178(6) Uani 1 1 d . . . . .
H13 H 0.4802 0.0608 1.0547 0.021 Uiso 1 1 calc R . . . .
C15A C 0.5194(3) 0.08852(18) 0.4249(2) 0.0231(7) Uani 1 1 d . . . . .
H15A H 0.4993 0.0451 0.3965 0.028 Uiso 1 1 calc R . . . .
C17 C -0.0868(3) 0.2244(2) 0.7164(3) 0.0300(8) Uani 1 1 d . . . . .
H17A H -0.0534 0.2035 0.7741 0.045 Uiso 1 1 calc GR . . . .
H17B H -0.1662 0.2036 0.6851 0.045 Uiso 1 1 calc GR . . . .
H17C H -0.0969 0.2744 0.7223 0.045 Uiso 1 1 calc GR . . . .
C14A C 0.5901(3) 0.13704(18) 0.3975(2) 0.0221(7) Uani 1 1 d . . . . .
H14A H 0.6192 0.1256 0.3515 0.027 Uiso 1 1 calc R . . . .
C4A C 0.3375(3) 0.35716(18) 0.5675(3) 0.0240(8) Uani 1 1 d . . . . .
C15 C 0.1830(3) 0.08706(18) 0.9686(2) 0.0224(7) Uani 1 1 d . . . . .
H15 H 0.1103 0.0872 0.9829 0.027 Uiso 1 1 calc R . . . .
C12A C 0.5766(3) 0.21946(17) 0.5079(2) 0.0183(7) Uani 1 1 d . . . . .
H12A H 0.5955 0.2634 0.5351 0.022 Uiso 1 1 calc R . . . .
C7A C 0.6997(4) 0.3311(2) 0.7713(3) 0.0293(8) Uani 1 1 d . . . . .
H7A H 0.7761 0.3271 0.8165 0.035 Uiso 1 1 calc R . . . .
C12 C 0.4003(3) 0.08931(16) 0.9259(2) 0.0166(6) Uani 1 1 d . . . . .
H12 H 0.4737 0.0911 0.9125 0.020 Uiso 1 1 calc R . . . .
C10A C 0.4657(3) 0.34381(18) 0.6368(3) 0.0222(7) Uani 1 1 d . . . . .
C3 C 0.1233(3) 0.24849(17) 0.7153(2) 0.0191(7) Uani 1 1 d . . . . .
H3 H 0.1169 0.2969 0.7229 0.023 Uiso 1 1 calc R . . . .
C5A C 0.5389(4) 0.40308(19) 0.6739(3) 0.0299(9) Uani 1 1 d . . . . .
H5A H 0.5089 0.4479 0.6538 0.036 Uiso 1 1 calc R . . . .
C10 C 0.0151(3) 0.13222(18) 0.6507(2) 0.0179(6) Uani 1 1 d . . . . .
C18A C 0.2608(4) 0.40569(19) 0.6070(3) 0.0320(9) Uani 1 1 d . . . . .
H18A H 0.1805 0.4143 0.5634 0.048 Uiso 1 1 calc GR . . . .
H18B H 0.3038 0.4497 0.6245 0.048 Uiso 1 1 calc GR . . . .
H18C H 0.2502 0.3832 0.6576 0.048 Uiso 1 1 calc GR . . . .
C2A C 0.2905(3) 0.22524(17) 0.5532(2) 0.0167(6) Uani 1 1 d . . . . .
C4 C 0.0041(3) 0.21134(18) 0.6643(2) 0.0203(7) Uani 1 1 d . . . . .
C13A C 0.6177(3) 0.20237(18) 0.4379(2) 0.0210(7) Uani 1 1 d . . . . .
H13A H 0.6637 0.2350 0.4182 0.025 Uiso 1 1 calc R . . . .
C18 C -0.0500(4) 0.2489(2) 0.5743(3) 0.0295(8) Uani 1 1 d . . . . .
H18D H -0.1322 0.2311 0.5436 0.044 Uiso 1 1 calc GR . . . .
H18E H 0.0028 0.2402 0.5396 0.044 Uiso 1 1 calc GR . . . .
H18F H -0.0542 0.2988 0.5836 0.044 Uiso 1 1 calc GR . . . .
C17A C 0.3518(4) 0.3922(2) 0.4844(3) 0.0316(9) Uani 1 1 d . . . . .
H17D H 0.3942 0.3604 0.4575 0.047 Uiso 1 1 calc GR . . . .
H17E H 0.3993 0.4350 0.5011 0.047 Uiso 1 1 calc GR . . . .
H17F H 0.2708 0.4030 0.4431 0.047 Uiso 1 1 calc GR . . . .
C5 C -0.0946(3) 0.0959(2) 0.6045(3) 0.0273(8) Uani 1 1 d . . . . .
H5 H -0.1694 0.1206 0.5841 0.033 Uiso 1 1 calc R . . . .
C6A C 0.6538(4) 0.3970(2) 0.7391(3) 0.0344(10) Uani 1 1 d . . . . .
H6A H 0.7006 0.4372 0.7614 0.041 Uiso 1 1 calc R . . . .
C8 C 0.1249(3) 0.0192(2) 0.6634(3) 0.0285(8) Uani 1 1 d . . . . .
H8 H 0.1988 -0.0064 0.6828 0.034 Uiso 1 1 calc R . . . .
C6 C -0.0942(4) 0.0243(2) 0.5883(3) 0.0403(11) Uani 1 1 d . . . . .
H6 H -0.1682 0.0013 0.5574 0.048 Uiso 1 1 calc R . . . .
C7 C 0.0166(4) -0.0134(2) 0.6184(3) 0.0405(11) Uani 1 1 d . . . . .
H7 H 0.0164 -0.0616 0.6075 0.049 Uiso 1 1 calc R . . . .
Br1 Br 0.37112(3) 0.27747(2) 0.82424(2) 0.02081(7) 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 P1 2.2552(8) . ?
Pt1 Cl1 2.3518(8) . ?
Pt1 P1A 2.2501(8) . ?
Pt1 Cl2 2.3518(8) . ?
Br1A C2A 1.905(3) . ?
C3A C4A 1.510(5) . ?
C3A C2A 1.321(5) . ?
P1 C11 1.837(3) . ?
P1 C9 1.813(3) . ?
P1 C2 1.801(3) . ?
P1A C11A 1.829(3) . ?
P1A C9A 1.810(3) . ?
P1A C2A 1.801(3) . ?
C11 C16 1.400(4) . ?
C11 C12 1.388(5) . ?
C11A C16A 1.397(4) . ?
C11A C12A 1.398(5) . ?
C8A C9A 1.397(5) . ?
C8A C7A 1.382(5) . ?
C9 C10 1.403(5) . ?
C9 C8 1.416(5) . ?
C9A C10A 1.406(5) . ?
C16A C15A 1.400(5) . ?
C2 C3 1.321(5) . ?
C2 Br1 1.916(3) . ?
C16 C15 1.391(5) . ?
C14 C13 1.385(5) . ?
C14 C15 1.387(5) . ?
C13 C12 1.403(4) . ?
C15A C14A 1.387(5) . ?
C17 C4 1.552(5) . ?
C14A C13A 1.382(5) . ?
C4A C10A 1.531(5) . ?
C4A C18A 1.543(5) . ?
C4A C17A 1.546(5) . ?
C12A C13A 1.393(5) . ?
C7A C6A 1.383(6) . ?
C10A C5A 1.405(5) . ?
C3 C4 1.504(5) . ?
C5A C6A 1.379(6) . ?
C10 C4 1.524(5) . ?
C10 C5 1.400(5) . ?
C4 C18 1.541(5) . ?
C5 C6 1.381(5) . ?
C8 C7 1.350(6) . ?
C6 C7 1.387(6) . ?

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
P1 Pt1 Cl1 88.76(3) . . ?
P1 Pt1 Cl2 168.48(3) . . ?
P1A Pt1 P1 98.79(3) . . ?
P1A Pt1 Cl1 166.33(3) . . ?
P1A Pt1 Cl2 87.31(3) . . ?
Cl2 Pt1 Cl1 87.31(3) . . ?
C2A C3A C4A 128.1(3) . . ?
C11 P1 Pt1 113.52(11) . . ?
C9 P1 Pt1 119.04(11) . . ?
C9 P1 C11 103.46(15) . . ?
C2 P1 Pt1 117.15(11) . . ?
C2 P1 C11 99.52(14) . . ?
C2 P1 C9 101.44(15) . . ?
C11A P1A Pt1 111.26(11) . . ?
C9A P1A Pt1 119.98(12) . . ?
C9A P1A C11A 105.32(15) . . ?
C2A P1A Pt1 117.26(11) . . ?
C2A P1A C11A 99.01(15) . . ?
C2A P1A C9A 101.36(16) . . ?
C16 C11 P1 118.1(3) . . ?
C12 C11 P1 122.6(2) . . ?
C12 C11 C16 119.2(3) . . ?
C16A C11A P1A 119.6(2) . . ?
C16A C11A C12A 119.4(3) . . ?
C12A C11A P1A 120.7(2) . . ?
C7A C8A C9A 120.3(4) . . ?
C10 C9 P1 123.5(2) . . ?
C10 C9 C8 120.8(3) . . ?
C8 C9 P1 115.7(3) . . ?
C8A C9A P1A 115.8(3) . . ?
C8A C9A C10A 121.1(3) . . ?
C10A C9A P1A 123.1(3) . . ?
C11A C16A C15A 120.1(3) . . ?
P1 C2 Br1 113.66(17) . . ?
C3 C2 P1 125.1(3) . . ?
C3 C2 Br1 120.8(3) . . ?
C15 C16 C11 120.4(3) . . ?
C13 C14 C15 119.6(3) . . ?
C14 C13 C12 120.4(3) . . ?
C14A C15A C16A 119.7(3) . . ?
C13A C14A C15A 120.5(3) . . ?
C3A C4A C10A 115.4(3) . . ?
C3A C4A C18A 106.7(3) . . ?
C3A C4A C17A 105.2(3) . . ?
C10A C4A C18A 109.4(3) . . ?
C10A C4A C17A 110.3(3) . . ?
C18A C4A C17A 109.7(3) . . ?
C14 C15 C16 120.3(3) . . ?
C13A C12A C11A 120.1(3) . . ?
C8A C7A C6A 119.6(4) . . ?
C11 C12 C13 120.1(3) . . ?
C9A C10A C4A 125.8(3) . . ?
C5A C10A C9A 116.7(3) . . ?
C5A C10A C4A 117.5(3) . . ?
C2 C3 C4 128.4(3) . . ?
C6A C5A C10A 122.1(4) . . ?
C9 C10 C4 125.7(3) . . ?
C5 C10 C9 117.2(3) . . ?
C5 C10 C4 117.2(3) . . ?
C3A C2A Br1A 120.0(3) . . ?
C3A C2A P1A 125.2(3) . . ?
P1A C2A Br1A 114.30(17) . . ?
C3 C4 C17 106.0(3) . . ?
C3 C4 C10 115.8(3) . . ?
C3 C4 C18 107.3(3) . . ?
C10 C4 C17 109.6(3) . . ?
C10 C4 C18 110.2(3) . . ?
C18 C4 C17 107.6(3) . . ?
C14A C13A C12A 120.1(3) . . ?
C6 C5 C10 121.6(4) . . ?
C5A C6A C7A 120.2(3) . . ?
C7 C8 C9 119.8(4) . . ?
C5 C6 C7 119.9(4) . . ?
C8 C7 C6 120.8(4) . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_kp1_new
_database_code_depnum_ccdc_archive 'CCDC 1432269'
_audit_update_record             
;
2015-10-20 deposited with the CCDC.
2016-02-09 downloaded from the CCDC.
;
_audit_creation_date             2015-10-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C17 H16 Br Cl P Pt0.5, C H2 Cl2'
_chemical_formula_sum            'C18 H18 Br Cl3 P Pt0.50'
_chemical_formula_weight         549.10
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Pt1 P2 C10 H20'
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'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -4.5932 6.9264 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_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                   8.7628(3)
_cell_length_b                   11.1119(5)
_cell_length_c                   11.4634(5)
_cell_angle_alpha                103.369(4)
_cell_angle_beta                 106.943(3)
_cell_angle_gamma                107.517(3)
_cell_volume                     953.98(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7545
_cell_measurement_temperature    100.0(10)
_cell_measurement_theta_max      76.0620
_cell_measurement_theta_min      4.2810
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    14.199
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65101
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.912
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             532
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0406
_diffrn_reflns_av_unetI/netI     0.0335
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            13901
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.460
_diffrn_reflns_theta_min         4.303
_diffrn_ambient_temperature      100.0(10)
_diffrn_detector_area_resol_mean 10.3829
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -49.00   36.00   1.0000    3.0600
omega____ theta____ kappa____ phi______ frames
    -      -40.3787   38.0000  -30.0000 85

#__ type_ start__ end____ width___ exp.time_
  2 omega  -62.00   33.00   1.0000    3.0600
omega____ theta____ kappa____ phi______ frames
    -      -40.3787   57.0000   60.0000 95

#__ type_ start__ end____ width___ exp.time_
  3 omega -111.00  -16.00   1.0000    3.0600
omega____ theta____ kappa____ phi______ frames
    -      -40.3787  -57.0000 -180.0000 95

#__ type_ start__ end____ width___ exp.time_
  4 omega   88.00  124.00   1.0000    3.0600
omega____ theta____ kappa____ phi______ frames
    -       40.3787  178.0000   30.0000 36

#__ type_ start__ end____ width___ exp.time_
  5 omega   57.00  130.00   1.0000    3.0600
omega____ theta____ kappa____ phi______ frames
    -       40.3787  178.0000 -150.0000 73

#__ type_ start__ end____ width___ exp.time_
  6 omega   34.00   60.00   1.0000   12.2400
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -95.0000 -180.0000 26

#__ type_ start__ end____ width___ exp.time_
  7 omega   39.00  113.00   1.0000   12.2400
omega____ theta____ kappa____ phi______ frames
    -      113.0000 -112.0000   90.0000 74

#__ type_ start__ end____ width___ exp.time_
  8 omega   52.00  142.00   1.0000   12.2400
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -61.0000   90.0000 90

#__ type_ start__ end____ width___ exp.time_
  9 omega  108.00  137.00   1.0000   12.2400
omega____ theta____ kappa____ phi______ frames
    -      113.0000  178.0000  -30.0000 29

#__ type_ start__ end____ width___ exp.time_
 10 omega   44.00   71.00   1.0000   12.2400
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -30.0000 -120.0000 27

#__ type_ start__ end____ width___ exp.time_
 11 omega   32.00   61.00   1.0000   12.2400
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -95.0000  120.0000 29

#__ type_ start__ end____ width___ exp.time_
 12 omega   76.00  101.00   1.0000   12.2400
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -95.0000  120.0000 25

#__ type_ start__ end____ width___ exp.time_
 13 omega   62.00   88.00   1.0000   12.2400
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -61.0000  -60.0000 26

#__ type_ start__ end____ width___ exp.time_
 14 omega   84.00  109.00   1.0000   12.2400
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -95.0000 -180.0000 25

#__ type_ start__ end____ width___ exp.time_
 15 omega  127.00  168.00   1.0000   12.2400
omega____ theta____ kappa____ phi______ frames
    -      113.0000   30.0000  -90.0000 41

#__ type_ start__ end____ width___ exp.time_
 16 omega   89.00  115.00   1.0000   12.2400
omega____ theta____ kappa____ phi______ frames
    -      113.0000 -112.0000  -60.0000 26

#__ type_ start__ end____ width___ exp.time_
 17 omega   82.00  108.00   1.0000   12.2400
omega____ theta____ kappa____ phi______ frames
    -      113.0000 -112.0000   30.0000 26

#__ type_ start__ end____ width___ exp.time_
 18 omega   64.00  108.00   1.0000   12.2400
omega____ theta____ kappa____ phi______ frames
    -      113.0000 -112.0000  -90.0000 44

#__ type_ start__ end____ width___ exp.time_
 19 omega  107.00  149.00   1.0000   12.2400
omega____ theta____ kappa____ phi______ frames
    -      113.0000  112.0000 -150.0000 42

#__ type_ start__ end____ width___ exp.time_
 20 omega   44.00   92.00   1.0000   12.2400
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -45.0000 -120.0000 48

#__ type_ start__ end____ width___ exp.time_
 21 omega   39.00   64.00   1.0000   12.2400
omega____ theta____ kappa____ phi______ frames
    -      113.0000 -112.0000   30.0000 25

#__ type_ start__ end____ width___ exp.time_
 22 omega   39.00   90.00   1.0000   12.2400
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -30.0000 -180.0000 51

#__ type_ start__ end____ width___ exp.time_
 23 omega   84.00  129.00   1.0000   12.2400
omega____ theta____ kappa____ phi______ frames
    -      113.0000  178.0000 -120.0000 45

#__ type_ start__ end____ width___ exp.time_
 24 omega   38.00   82.00   1.0000   12.2400
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -30.0000  -30.0000 44

#__ type_ start__ end____ width___ exp.time_
 25 omega   88.00  151.00   1.0000   12.2400
omega____ theta____ kappa____ phi______ frames
    -      113.0000   45.0000 -150.0000 63

#__ type_ start__ end____ width___ exp.time_
 26 omega   68.00  106.00   1.0000   12.2400
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -95.0000  -90.0000 38

#__ type_ start__ end____ width___ exp.time_
 27 omega  149.00  177.00   1.0000   12.2400
omega____ theta____ kappa____ phi______ frames
    -      113.0000   30.0000 -180.0000 28

#__ type_ start__ end____ width___ exp.time_
 28 omega  102.00  128.00   1.0000   12.2400
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -61.0000  -60.0000 26

#__ type_ start__ end____ width___ exp.time_
 29 omega   60.00   92.00   1.0000   12.2400
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -95.0000   90.0000 32

#__ type_ start__ end____ width___ exp.time_
 30 omega  114.00  144.00   1.0000   12.2400
omega____ theta____ kappa____ phi______ frames
    -      113.0000   45.0000 -180.0000 30

#__ type_ start__ end____ width___ exp.time_
 31 omega   91.00  142.00   1.0000   12.2400
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -71.0000 -106.5526 51

#__ type_ start__ end____ width___ exp.time_
 32 omega   47.00   91.00   1.0000   12.2400
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -30.0000   60.0000 44

#__ type_ start__ end____ width___ exp.time_
 33 omega   40.00   65.00   1.0000   12.2400
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -83.0000  -18.0000 25

#__ type_ start__ end____ width___ exp.time_
 34 omega  109.00  135.00   1.0000   12.2400
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -83.0000  -18.0000 26

#__ type_ start__ end____ width___ exp.time_
 35 omega   89.00  115.00   1.0000   12.2400
omega____ theta____ kappa____ phi______ frames
    -      113.0000 -112.0000 -180.0000 26

#__ type_ start__ end____ width___ exp.time_
 36 omega  126.00  151.00   1.0000   12.2400
omega____ theta____ kappa____ phi______ frames
    -      113.0000   61.0000   30.0000 25

#__ type_ start__ end____ width___ exp.time_
 37 omega   34.00   61.00   1.0000   12.2400
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -15.0000 -180.0000 27

#__ type_ start__ end____ width___ exp.time_
 38 omega  108.00  172.00   1.0000   12.2400
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -15.0000 -180.0000 64

#__ type_ start__ end____ width___ exp.time_
 39 omega   47.00   72.00   1.0000   12.2400
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -71.0000 -106.5526 25

#__ type_ start__ end____ width___ exp.time_
 40 omega    0.00   25.00   1.0000    3.0600
omega____ theta____ kappa____ phi______ frames
    -       40.0000   94.0000  -49.5239 25

#__ type_ start__ end____ width___ exp.time_
 41 omega  -60.00  -25.00   1.0000    3.0600
omega____ theta____ kappa____ phi______ frames
    -      -40.3787  -38.0000    0.0000 35

#__ type_ start__ end____ width___ exp.time_
 42 omega -114.00  -64.00   1.0000    3.0600
omega____ theta____ kappa____ phi______ frames
    -      -40.3787  -38.0000    0.0000 50

#__ type_ start__ end____ width___ exp.time_
 43 omega -113.00  -26.00   1.0000    3.0600
omega____ theta____ kappa____ phi______ frames
    -      -40.3787  -38.0000  -90.0000 87

#__ type_ start__ end____ width___ exp.time_
 44 omega    1.00   47.00   1.0000    3.0600
omega____ theta____ kappa____ phi______ frames
    -       40.3787  -99.0000 -150.0000 46

#__ type_ start__ end____ width___ exp.time_
 45 omega    9.00   34.00   1.0000    3.0600
omega____ theta____ kappa____ phi______ frames
    -       44.0000   81.0000 -117.7837 25

#__ type_ start__ end____ width___ exp.time_
 46 omega    6.00   31.00   1.0000    3.0600
omega____ theta____ kappa____ phi______ frames
    -       44.0000   90.0000   80.7222 25

#__ type_ start__ end____ width___ exp.time_
 47 omega   12.00   37.00   1.0000    3.0600
omega____ theta____ kappa____ phi______ frames
    -       48.0000   84.0000  168.0649 25

#__ type_ start__ end____ width___ exp.time_
 48 omega   18.00   43.00   1.0000    3.0600
omega____ theta____ kappa____ phi______ frames
    -       52.0000   80.0000   49.6074 25

#__ type_ start__ end____ width___ exp.time_
 49 omega   19.00   44.00   1.0000    3.0600
omega____ theta____ kappa____ phi______ frames
    -       52.0000   82.0000  176.0149 25

#__ type_ start__ end____ width___ exp.time_
 50 omega   27.00   53.00   1.0000    3.0600
omega____ theta____ kappa____ phi______ frames
    -       60.0000   76.0000  -39.0357 26

#__ type_ start__ end____ width___ exp.time_
 51 omega   32.00   64.00   1.0000    3.0600
omega____ theta____ kappa____ phi______ frames
    -       64.0000   75.0000  141.2482 32

#__ type_ start__ end____ width___ exp.time_
 52 omega   32.00   58.00   1.0000    3.0600
omega____ theta____ kappa____ phi______ frames
    -       64.0000   72.0000 -112.1865 26

#__ type_ start__ end____ width___ exp.time_
 53 omega   35.00   61.00   1.0000    3.0600
omega____ theta____ kappa____ phi______ frames
    -       68.0000   76.0000 -163.1021 26

#__ type_ start__ end____ width___ exp.time_
 54 omega   98.00  127.00   1.0000    3.0600
omega____ theta____ kappa____ phi______ frames
    -       68.0000   75.0000   39.2969 29

#__ type_ start__ end____ width___ exp.time_
 55 omega   34.00   77.00   1.0000    3.0600
omega____ theta____ kappa____ phi______ frames
    -       68.0000   77.0000  -29.2138 43

#__ type_ start__ end____ width___ exp.time_
 56 omega   35.00   66.00   1.0000    3.0600
omega____ theta____ kappa____ phi______ frames
    -       68.0000   75.0000   39.2969 31

#__ type_ start__ end____ width___ exp.time_
 57 omega  112.00  144.00   1.0000    3.0600
omega____ theta____ kappa____ phi______ frames
    -       68.0000   76.0000  -85.8948 32

#__ type_ start__ end____ width___ exp.time_
 58 omega   35.00   67.00   1.0000    3.0600
omega____ theta____ kappa____ phi______ frames
    -       68.0000   76.0000  -85.8948 32

#__ type_ start__ end____ width___ exp.time_
 59 omega   41.00   80.00   1.0000    3.0600
omega____ theta____ kappa____ phi______ frames
    -       72.0000   77.0000   80.9503 39

#__ type_ start__ end____ width___ exp.time_
 60 omega   56.00   85.00   1.0000   12.2400
omega____ theta____ kappa____ phi______ frames
    -       84.0000   55.0000   63.8290 29

#__ type_ start__ end____ width___ exp.time_
 61 omega   63.00   89.00   1.0000   12.2400
omega____ theta____ kappa____ phi______ frames
    -       92.0000   54.0000 -150.5907 26

#__ type_ start__ end____ width___ exp.time_
 62 omega   66.00   92.00   1.0000   12.2400
omega____ theta____ kappa____ phi______ frames
    -       96.0000   62.0000  141.1123 26

#__ type_ start__ end____ width___ exp.time_
 63 omega   79.00  168.00   1.0000   12.2400
omega____ theta____ kappa____ phi______ frames
    -      113.0000   77.0000  -30.0000 89
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0451353000
_diffrn_orient_matrix_UB_12      -0.1396331000
_diffrn_orient_matrix_UB_13      -0.0967689000
_diffrn_orient_matrix_UB_21      0.0685162000
_diffrn_orient_matrix_UB_22      0.0672660000
_diffrn_orient_matrix_UB_23      -0.0881605000
_diffrn_orient_matrix_UB_31      0.1825364000
_diffrn_orient_matrix_UB_32      0.0075626000
_diffrn_orient_matrix_UB_33      0.0731333000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3481
_reflns_number_total             3786
_reflns_odcompleteness_completeness 94.43
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     80.95
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         1.004
_refine_diff_density_min         -0.520
_refine_diff_density_rms         0.104
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     216
_refine_ls_number_reflns         3786
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0253
_refine_ls_R_factor_gt           0.0209
_refine_ls_restrained_S_all      1.103
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0186P)²+0.4509P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0492
_refine_ls_wR_factor_ref         0.0507
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C19(H19A,H19B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C12(H12), C6(H6), C15(H15), C8(H8), C7(H7), C16(H16),
 C13(H13), C14(H14)
2.c Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C18(H18A,H18B,H18C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.5000 0.5000 0.0000 0.00953(6) Uani 1 2 d S T P . .
Br1 Br 0.72226(4) 0.19030(3) 0.02012(3) 0.01555(8) Uani 1 1 d . . . . .
Cl1 Cl 0.34575(10) 0.56301(8) 0.11710(7) 0.01643(15) Uani 1 1 d . . . . .
P1 P 0.61285(9) 0.41401(7) 0.15429(7) 0.00930(14) Uani 1 1 d . . . . .
Cl3 Cl 0.23863(12) 0.04905(10) 0.77922(8) 0.02961(19) Uani 1 1 d . . . . .
Cl2 Cl 0.29918(15) 0.03378(10) 0.53891(9) 0.0350(2) Uani 1 1 d . . . . .
C10 C 0.9036(4) 0.6063(3) 0.3751(3) 0.0122(6) Uani 1 1 d . . . . .
C3 C 0.9518(4) 0.4473(3) 0.2059(3) 0.0130(6) Uani 1 1 d . . . . .
H3 H 1.0344 0.4153 0.1929 0.016 Uiso 1 1 calc R . . . .
C5 C 0.9766(4) 0.6989(3) 0.5025(3) 0.0152(6) Uani 1 1 d . . . . .
H5 H 1.0965 0.7461 0.5424 0.018 Uiso 1 1 calc R . . . .
C11 C 0.4577(4) 0.2725(3) 0.1673(3) 0.0112(6) Uani 1 1 d . . . . .
C4 C 1.0184(4) 0.5898(3) 0.2996(3) 0.0121(6) Uani 1 1 d . . . . .
C12 C 0.5171(4) 0.1979(3) 0.2394(3) 0.0151(6) Uani 1 1 d . . . . .
H12 H 0.6356 0.2191 0.2775 0.018 Uiso 1 1 calc R . . . .
C9 C 0.7228(4) 0.5354(3) 0.3195(3) 0.0105(5) Uani 1 1 d . . . . .
C6 C 0.8746(4) 0.7218(3) 0.5706(3) 0.0165(6) Uani 1 1 d . . . . .
H6 H 0.9261 0.7847 0.6546 0.020 Uiso 1 1 calc R . . . .
C2 C 0.7868(4) 0.3642(3) 0.1411(3) 0.0117(6) Uani 1 1 d . . . . .
C15 C 0.1635(4) 0.1345(3) 0.1264(3) 0.0173(6) Uani 1 1 d . . . . .
H15 H 0.0450 0.1135 0.0892 0.021 Uiso 1 1 calc R . . . .
C8 C 0.6207(4) 0.5585(3) 0.3893(3) 0.0145(6) Uani 1 1 d . . . . .
H8 H 0.5009 0.5107 0.3510 0.017 Uiso 1 1 calc R . . . .
C7 C 0.6956(4) 0.6507(3) 0.5134(3) 0.0162(6) Uani 1 1 d . . . . .
H7 H 0.6269 0.6656 0.5590 0.019 Uiso 1 1 calc R . . . .
C16 C 0.2796(4) 0.2392(3) 0.1095(3) 0.0144(6) Uani 1 1 d . . . . .
H16 H 0.2388 0.2869 0.0601 0.017 Uiso 1 1 calc R . . . .
C13 C 0.3992(5) 0.0924(3) 0.2542(3) 0.0194(7) Uani 1 1 d . . . . .
H13 H 0.4390 0.0430 0.3019 0.023 Uiso 1 1 calc R . . . .
C19 C 0.2696(6) 0.1313(4) 0.6690(4) 0.0354(10) Uani 1 1 d . . . . .
H19A H 0.3706 0.2157 0.7151 0.042 Uiso 1 1 calc R . . . .
H19B H 0.1695 0.1520 0.6343 0.042 Uiso 1 1 calc R . . . .
C14 C 0.2222(4) 0.0608(3) 0.1979(3) 0.0194(7) Uani 1 1 d . . . . .
H14 H 0.1434 -0.0095 0.2080 0.023 Uiso 1 1 calc R . . . .
C17 C 1.0207(4) 0.6846(3) 0.2193(3) 0.0163(6) Uani 1 1 d . . . . .
H17A H 0.9040 0.6633 0.1623 0.024 Uiso 1 1 calc GR . . . .
H17B H 1.0886 0.6727 0.1686 0.024 Uiso 1 1 calc GR . . . .
H17C H 1.0709 0.7764 0.2772 0.024 Uiso 1 1 calc GR . . . .
C18 C 1.2069(4) 0.6282(3) 0.3918(3) 0.0161(6) Uani 1 1 d . . . . .
H18A H 1.2578 0.7223 0.4433 0.024 Uiso 1 1 calc GR . . . .
H18B H 1.2731 0.6099 0.3415 0.024 Uiso 1 1 calc GR . . . .
H18C H 1.2073 0.5762 0.4481 0.024 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 Cl1 2.3047(7) 2_665 ?
Pt1 Cl1 2.3047(7) . ?
Pt1 P1 2.3131(7) . ?
Pt1 P1 2.3131(7) 2_665 ?
Br1 C2 1.904(3) . ?
P1 C11 1.812(3) . ?
P1 C9 1.818(3) . ?
P1 C2 1.804(3) . ?
Cl3 C19 1.757(4) . ?
Cl2 C19 1.764(4) . ?
C10 C5 1.402(4) . ?
C10 C4 1.530(4) . ?
C10 C9 1.402(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.514(4) . ?
C3 C2 1.322(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.388(5) . ?
C11 C12 1.402(4) . ?
C11 C16 1.396(4) . ?
C4 C17 1.550(4) . ?
C4 C18 1.542(4) . ?
C12 H12 0.9300 . ?
C12 C13 1.391(5) . ?
C9 C8 1.403(4) . ?
C6 H6 0.9300 . ?
C6 C7 1.389(5) . ?
C15 H15 0.9300 . ?
C15 C16 1.390(5) . ?
C15 C14 1.387(5) . ?
C8 H8 0.9300 . ?
C8 C7 1.372(4) . ?
C7 H7 0.9300 . ?
C16 H16 0.9300 . ?
C13 H13 0.9300 . ?
C13 C14 1.389(5) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C14 H14 0.9300 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Pt1 Cl1 180.0 2_665 . ?
Cl1 Pt1 P1 89.02(2) . . ?
Cl1 Pt1 P1 89.02(2) 2_665 2_665 ?
Cl1 Pt1 P1 90.98(2) 2_665 . ?
Cl1 Pt1 P1 90.98(2) . 2_665 ?
P1 Pt1 P1 180.0 . 2_665 ?
C11 P1 Pt1 115.93(10) . . ?
C11 P1 C9 103.88(14) . . ?
C9 P1 Pt1 114.05(10) . . ?
C2 P1 Pt1 115.89(10) . . ?
C2 P1 C11 105.82(14) . . ?
C2 P1 C9 99.32(13) . . ?
C5 C10 C4 120.4(3) . . ?
C9 C10 C5 117.3(3) . . ?
C9 C10 C4 122.3(3) . . ?
C4 C3 H3 117.1 . . ?
C2 C3 H3 117.1 . . ?
C2 C3 C4 125.8(3) . . ?
C10 C5 H5 119.2 . . ?
C6 C5 C10 121.7(3) . . ?
C6 C5 H5 119.2 . . ?
C12 C11 P1 119.7(2) . . ?
C16 C11 P1 120.7(2) . . ?
C16 C11 C12 119.5(3) . . ?
C10 C4 C17 108.5(2) . . ?
C10 C4 C18 111.6(2) . . ?
C3 C4 C10 112.4(3) . . ?
C3 C4 C17 107.9(2) . . ?
C3 C4 C18 108.0(2) . . ?
C18 C4 C17 108.2(3) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 C11 120.1(3) . . ?
C13 C12 H12 119.9 . . ?
C10 C9 P1 121.4(2) . . ?
C10 C9 C8 120.7(3) . . ?
C8 C9 P1 118.0(2) . . ?
C5 C6 H6 120.0 . . ?
C5 C6 C7 120.0(3) . . ?
C7 C6 H6 120.0 . . ?
P1 C2 Br1 116.94(16) . . ?
C3 C2 Br1 121.0(2) . . ?
C3 C2 P1 121.9(2) . . ?
C16 C15 H15 119.6 . . ?
C14 C15 H15 119.6 . . ?
C14 C15 C16 120.9(3) . . ?
C9 C8 H8 119.6 . . ?
C7 C8 C9 120.8(3) . . ?
C7 C8 H8 119.6 . . ?
C6 C7 H7 120.2 . . ?
C8 C7 C6 119.5(3) . . ?
C8 C7 H7 120.2 . . ?
C11 C16 H16 120.2 . . ?
C15 C16 C11 119.6(3) . . ?
C15 C16 H16 120.2 . . ?
C12 C13 H13 119.9 . . ?
C14 C13 C12 120.1(3) . . ?
C14 C13 H13 119.9 . . ?
Cl3 C19 Cl2 112.7(2) . . ?
Cl3 C19 H19A 109.1 . . ?
Cl3 C19 H19B 109.1 . . ?
Cl2 C19 H19A 109.1 . . ?
Cl2 C19 H19B 109.1 . . ?
H19A C19 H19B 107.8 . . ?
C15 C14 C13 119.7(3) . . ?
C15 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
C4 C17 H17A 109.5 . . ?
C4 C17 H17B 109.5 . . ?
C4 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C4 C18 H18A 109.5 . . ?
C4 C18 H18B 109.5 . . ?
C4 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 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
Pt1 P1 C11 C12 167.9(2) . . . . ?
Pt1 P1 C11 C16 -14.1(3) . . . . ?
Pt1 P1 C9 C10 -96.6(2) . . . . ?
Pt1 P1 C9 C8 82.0(2) . . . . ?
Pt1 P1 C2 Br1 -82.70(17) . . . . ?
Pt1 P1 C2 C3 93.1(3) . . . . ?
P1 C11 C12 C13 177.5(2) . . . . ?
P1 C11 C16 C15 -176.8(2) . . . . ?
P1 C9 C8 C7 -178.7(2) . . . . ?
C10 C5 C6 C7 1.0(5) . . . . ?
C10 C9 C8 C7 -0.1(5) . . . . ?
C5 C10 C4 C3 148.0(3) . . . . ?
C5 C10 C4 C17 -92.6(3) . . . . ?
C5 C10 C4 C18 26.5(4) . . . . ?
C5 C10 C9 P1 179.3(2) . . . . ?
C5 C10 C9 C8 0.7(4) . . . . ?
C5 C6 C7 C8 -0.3(5) . . . . ?
C11 P1 C9 C10 136.2(3) . . . . ?
C11 P1 C9 C8 -45.2(3) . . . . ?
C11 P1 C2 Br1 47.3(2) . . . . ?
C11 P1 C2 C3 -136.9(3) . . . . ?
C11 C12 C13 C14 -0.2(5) . . . . ?
C4 C10 C5 C6 176.1(3) . . . . ?
C4 C10 C9 P1 2.1(4) . . . . ?
C4 C10 C9 C8 -176.5(3) . . . . ?
C4 C3 C2 Br1 177.0(2) . . . . ?
C4 C3 C2 P1 1.4(5) . . . . ?
C12 C11 C16 C15 1.3(4) . . . . ?
C12 C13 C14 C15 0.3(5) . . . . ?
C9 P1 C11 C12 -66.2(3) . . . . ?
C9 P1 C11 C16 111.8(2) . . . . ?
C9 P1 C2 Br1 154.70(17) . . . . ?
C9 P1 C2 C3 -29.5(3) . . . . ?
C9 C10 C5 C6 -1.2(5) . . . . ?
C9 C10 C4 C3 -34.8(4) . . . . ?
C9 C10 C4 C17 84.5(3) . . . . ?
C9 C10 C4 C18 -156.4(3) . . . . ?
C9 C8 C7 C6 -0.1(5) . . . . ?
C2 P1 C11 C12 37.9(3) . . . . ?
C2 P1 C11 C16 -144.1(2) . . . . ?
C2 P1 C9 C10 27.3(3) . . . . ?
C2 P1 C9 C8 -154.1(2) . . . . ?
C2 C3 C4 C10 33.9(4) . . . . ?
C2 C3 C4 C17 -85.7(4) . . . . ?
C2 C3 C4 C18 157.5(3) . . . . ?
C16 C11 C12 C13 -0.6(4) . . . . ?
C16 C15 C14 C13 0.4(5) . . . . ?
C14 C15 C16 C11 -1.2(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_kp3
_database_code_depnum_ccdc_archive 'CCDC 1432270'
_audit_update_record             
;
2015-10-20 deposited with the CCDC.
2016-02-09 downloaded from the CCDC.
;
_audit_creation_date             2015-10-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H34 Cl2 P2 Pt'
_chemical_formula_sum            'C34 H34 Cl2 P2 Pt'
_chemical_formula_weight         770.54
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C34 H34 Cl2 P2 Pt'
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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -4.5932 6.9264 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.9317(6)
_cell_length_b                   15.5172(6)
_cell_length_c                   16.9442(8)
_cell_angle_alpha                90
_cell_angle_beta                 100.854(5)
_cell_angle_gamma                90
_cell_volume                     3081.0(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5617
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      75.5810
_cell_measurement_theta_min      3.8180
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    11.258
_exptl_absorpt_correction_T_max  0.844
_exptl_absorpt_correction_T_min  0.804
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            less
_exptl_crystal_density_diffrn    1.661
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1520
_exptl_crystal_size_max          0.1042
_exptl_crystal_size_mid          0.0925
_exptl_crystal_size_min          0.0773
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0743
_diffrn_reflns_av_unetI/netI     0.0576
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            20759
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         69.998
_diffrn_reflns_theta_min         3.895
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.3829
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -67.00  -17.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.2537  -57.0000   90.0000 50

#__ type_ start__ end____ width___ exp.time_
  2 omega -112.00  -86.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.2537  -57.0000   90.0000 26

#__ type_ start__ end____ width___ exp.time_
  3 omega  -49.00   36.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.2537   38.0000 -120.0000 85

#__ type_ start__ end____ width___ exp.time_
  4 omega  -38.00   19.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.2537   38.0000  -30.0000 57

#__ type_ start__ end____ width___ exp.time_
  5 omega    7.00   51.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       40.2537  -99.0000   30.0000 44

#__ type_ start__ end____ width___ exp.time_
  6 omega  126.00  157.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   61.0000   90.0000 31

#__ type_ start__ end____ width___ exp.time_
  7 omega   54.00   88.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -45.0000  150.0000 34

#__ type_ start__ end____ width___ exp.time_
  8 omega   90.00  176.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   30.0000  -90.0000 86

#__ type_ start__ end____ width___ exp.time_
  9 omega  126.00  167.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   45.0000 -120.0000 41

#__ type_ start__ end____ width___ exp.time_
 10 omega   99.00  126.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -61.0000   30.0000 27

#__ type_ start__ end____ width___ exp.time_
 11 omega   34.00   76.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -77.0000  120.0000 42

#__ type_ start__ end____ width___ exp.time_
 12 omega   80.00  145.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -77.0000  120.0000 65

#__ type_ start__ end____ width___ exp.time_
 13 omega  149.00  177.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  112.0000 -150.0000 28

#__ type_ start__ end____ width___ exp.time_
 14 omega   62.00  146.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  178.0000  120.0000 84

#__ type_ start__ end____ width___ exp.time_
 15 omega   42.00   82.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -61.0000   30.0000 40

#__ type_ start__ end____ width___ exp.time_
 16 omega  140.00  167.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   77.0000 -150.0000 27

#__ type_ start__ end____ width___ exp.time_
 17 omega   81.00  106.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   77.0000 -150.0000 25

#__ type_ start__ end____ width___ exp.time_
 18 omega   35.00   78.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -30.0000  120.0000 43

#__ type_ start__ end____ width___ exp.time_
 19 omega   29.00   77.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -95.0000  120.0000 48

#__ type_ start__ end____ width___ exp.time_
 20 omega   39.00   93.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -45.0000 -150.0000 54

#__ type_ start__ end____ width___ exp.time_
 21 omega   30.00   69.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -15.0000    0.0000 39

#__ type_ start__ end____ width___ exp.time_
 22 omega  111.00  139.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -15.0000    0.0000 28

#__ type_ start__ end____ width___ exp.time_
 23 omega   61.00   90.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  178.0000 -120.0000 29

#__ type_ start__ end____ width___ exp.time_
 24 omega  105.00  150.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  178.0000 -120.0000 45

#__ type_ start__ end____ width___ exp.time_
 25 omega   49.00   74.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -30.0000  -30.0000 25

#__ type_ start__ end____ width___ exp.time_
 26 omega  114.00  175.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   15.0000 -150.0000 61

#__ type_ start__ end____ width___ exp.time_
 27 omega   74.00   99.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -45.0000  -30.0000 25

#__ type_ start__ end____ width___ exp.time_
 28 omega  126.00  151.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  112.0000   30.0000 25

#__ type_ start__ end____ width___ exp.time_
 29 omega   35.00   86.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -30.0000    0.0000 51
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.1088671000
_diffrn_orient_matrix_UB_12      0.0477311000
_diffrn_orient_matrix_UB_13      0.0118488000
_diffrn_orient_matrix_UB_21      0.0654574000
_diffrn_orient_matrix_UB_22      0.0395738000
_diffrn_orient_matrix_UB_23      0.0787196000
_diffrn_orient_matrix_UB_31      0.0336364000
_diffrn_orient_matrix_UB_32      0.0775935000
_diffrn_orient_matrix_UB_33      -0.0472149000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4572
_reflns_number_total             5834
_reflns_odcompleteness_completeness 94.11
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     80.95
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         3.985
_refine_diff_density_min         -2.015
_refine_diff_density_rms         0.241
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     356
_refine_ls_number_reflns         5834
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0728
_refine_ls_R_factor_gt           0.0557
_refine_ls_restrained_S_all      1.075
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1045P)²+3.3475P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1424
_refine_ls_wR_factor_ref         0.1650
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2A(H2A), C8A(H8A), C3(H3), C12A(H12A), C2(H2), C5A(H5A), C16A(H16A), C8(H8),
 C3A(H3A), C7A(H7A), C6A(H6A), C13A(H13A), C14A(H14A), C15A(H15A), C7(H7),
 C6(H6), C5(H5), C16(H16), C12(H12), C15(H15), C13(H13), C14(H14)
2.b Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C17A(H17D,H17E,H17F), C18A(H18A,H18B,H18C), C18(H18D,
 H18E,H18F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.57488(3) 0.37483(2) 0.85920(2) 0.02761(15) Uani 1 1 d . . . . .
P1 P 0.53724(17) 0.42992(14) 0.73369(13) 0.0313(4) Uani 1 1 d . . . . .
Cl2 Cl 0.6205(2) 0.31639(14) 0.98914(13) 0.0412(5) Uani 1 1 d . . . . .
Cl1 Cl 0.77084(18) 0.39054(15) 0.86211(14) 0.0420(5) Uani 1 1 d . . . . .
P1A P 0.39516(18) 0.35696(13) 0.87805(12) 0.0293(4) Uani 1 1 d . . . . .
C2A C 0.3624(8) 0.4334(5) 0.9491(5) 0.0353(18) Uani 1 1 d . . . . .
H2A H 0.4122 0.4393 0.9981 0.042 Uiso 1 1 calc R . . . .
C8A C 0.2760(8) 0.3084(5) 0.7314(5) 0.0335(17) Uani 1 1 d . . . . .
H8A H 0.3343 0.2681 0.7344 0.040 Uiso 1 1 calc R . . . .
C9A C 0.2766(7) 0.3649(5) 0.7959(5) 0.0298(16) Uani 1 1 d . . . . .
C3 C 0.4182(8) 0.5826(6) 0.7102(5) 0.0389(19) Uani 1 1 d . . . . .
H3 H 0.3500 0.6129 0.6970 0.047 Uiso 1 1 calc R . . . .
C11A C 0.3677(8) 0.2493(6) 0.9179(5) 0.0353(17) Uani 1 1 d . . . . .
C10 C 0.6251(7) 0.5941(6) 0.7047(5) 0.0348(18) Uani 1 1 d . . . . .
C12A C 0.2886(10) 0.2426(6) 0.9681(6) 0.045(2) Uani 1 1 d . . . . .
H12A H 0.2547 0.2914 0.9852 0.054 Uiso 1 1 calc R . . . .
C2 C 0.4111(7) 0.4947(6) 0.7054(5) 0.0380(19) Uani 1 1 d . . . . .
H2 H 0.3408 0.4684 0.6875 0.046 Uiso 1 1 calc R . . . .
C9 C 0.6423(7) 0.5045(6) 0.7055(6) 0.0359(18) Uani 1 1 d . . . . .
C5A C 0.1020(9) 0.4233(6) 0.7258(7) 0.047(2) Uani 1 1 d . . . . .
H5A H 0.0417 0.4619 0.7228 0.056 Uiso 1 1 calc R . . . .
C16A C 0.4158(9) 0.1764(6) 0.8933(6) 0.043(2) Uani 1 1 d . . . . .
H16A H 0.4681 0.1811 0.8592 0.051 Uiso 1 1 calc R . . . .
C4A C 0.1759(8) 0.4869(6) 0.8618(6) 0.0365(19) Uani 1 1 d . . . . .
C8 C 0.7357(7) 0.4705(6) 0.6779(5) 0.0373(18) Uani 1 1 d . . . . .
H8 H 0.7475 0.4113 0.6794 0.045 Uiso 1 1 calc R . . . .
C3A C 0.2686(9) 0.4823(6) 0.9342(6) 0.041(2) Uani 1 1 d . . . . .
H3A H 0.2597 0.5194 0.9757 0.049 Uiso 1 1 calc R . . . .
C10A C 0.1853(7) 0.4237(5) 0.7938(5) 0.0338(17) Uani 1 1 d . . . . .
C17 C 0.5523(11) 0.6409(7) 0.8260(7) 0.055(3) Uani 1 1 d . . . . .
H17A H 0.4879 0.6642 0.8452 0.082 Uiso 1 1 calc GR . . . .
H17B H 0.6172 0.6776 0.8423 0.082 Uiso 1 1 calc GR . . . .
H17C H 0.5690 0.5843 0.8481 0.082 Uiso 1 1 calc GR . . . .
C7A C 0.1916(10) 0.3107(6) 0.6633(6) 0.046(2) Uani 1 1 d . . . . .
H7A H 0.1943 0.2743 0.6201 0.055 Uiso 1 1 calc R . . . .
C6A C 0.1031(9) 0.3684(6) 0.6613(7) 0.045(2) Uani 1 1 d . . . . .
H6A H 0.0442 0.3705 0.6168 0.054 Uiso 1 1 calc R . . . .
C17A C 0.1720(9) 0.5806(6) 0.8301(6) 0.042(2) Uani 1 1 d . . . . .
H17D H 0.1539 0.6191 0.8702 0.063 Uiso 1 1 calc GR . . . .
H17E H 0.1147 0.5852 0.7822 0.063 Uiso 1 1 calc GR . . . .
H17F H 0.2450 0.5957 0.8181 0.063 Uiso 1 1 calc GR . . . .
C13A C 0.2609(11) 0.1595(7) 0.9925(7) 0.056(3) Uani 1 1 d . . . . .
H13A H 0.2080 0.1538 1.0262 0.067 Uiso 1 1 calc R . . . .
C4 C 0.5249(9) 0.6353(6) 0.7345(6) 0.040(2) Uani 1 1 d . . . . .
C14A C 0.3096(11) 0.0881(7) 0.9680(8) 0.060(3) Uani 1 1 d . . . . .
H14A H 0.2904 0.0338 0.9846 0.072 Uiso 1 1 calc R . . . .
C18A C 0.0641(9) 0.4686(7) 0.8923(7) 0.047(2) Uani 1 1 d . . . . .
H18A H 0.0629 0.4094 0.9087 0.071 Uiso 1 1 calc GR . . . .
H18B H 0.0000 0.4796 0.8499 0.071 Uiso 1 1 calc GR . . . .
H18C H 0.0598 0.5054 0.9372 0.071 Uiso 1 1 calc GR . . . .
C15A C 0.3880(12) 0.0963(7) 0.9183(7) 0.058(3) Uani 1 1 d . . . . .
H15A H 0.4222 0.0474 0.9015 0.069 Uiso 1 1 calc R . . . .
C7 C 0.8114(9) 0.5234(8) 0.6482(7) 0.054(3) Uani 1 1 d . . . . .
H7 H 0.8735 0.4993 0.6302 0.064 Uiso 1 1 calc R . . . .
C6 C 0.7957(9) 0.6109(7) 0.6449(8) 0.053(3) Uani 1 1 d . . . . .
H6 H 0.8454 0.6462 0.6236 0.064 Uiso 1 1 calc R . . . .
C18 C 0.4983(10) 0.7271(7) 0.6989(7) 0.053(3) Uani 1 1 d . . . . .
H18D H 0.4984 0.7260 0.6423 0.079 Uiso 1 1 calc GR . . . .
H18E H 0.5554 0.7667 0.7248 0.079 Uiso 1 1 calc GR . . . .
H18F H 0.4247 0.7452 0.7077 0.079 Uiso 1 1 calc GR . . . .
C5 C 0.7035(9) 0.6464(7) 0.6743(7) 0.050(2) Uani 1 1 d . . . . .
H5 H 0.6940 0.7059 0.6736 0.060 Uiso 1 1 calc R . . . .
C11 C 0.5240(8) 0.3443(6) 0.6584(5) 0.0372(19) Uani 1 1 d . . . . .
C16 C 0.5858(10) 0.2687(6) 0.6781(7) 0.048(2) Uani 1 1 d . . . . .
H16 H 0.6347 0.2633 0.7276 0.057 Uiso 1 1 calc R . . . .
C12 C 0.4530(10) 0.3531(8) 0.5838(6) 0.052(3) Uani 1 1 d . . . . .
H12 H 0.4153 0.4049 0.5700 0.063 Uiso 1 1 calc R . . . .
C15 C 0.5735(12) 0.2003(7) 0.6223(8) 0.061(3) Uani 1 1 d . . . . .
H15 H 0.6140 0.1493 0.6341 0.073 Uiso 1 1 calc R . . . .
C13 C 0.4379(11) 0.2853(9) 0.5300(7) 0.059(3) Uani 1 1 d . . . . .
H13 H 0.3871 0.2898 0.4813 0.071 Uiso 1 1 calc R . . . .
C14 C 0.4999(12) 0.2109(9) 0.5499(7) 0.062(3) Uani 1 1 d . . . . .
H14 H 0.4917 0.1660 0.5129 0.075 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 P1 2.257(2) . ?
Pt1 Cl2 2.348(2) . ?
Pt1 Cl1 2.342(2) . ?
Pt1 P1A 2.244(2) . ?
P1 C2 1.799(9) . ?
P1 C9 1.835(9) . ?
P1 C11 1.828(9) . ?
P1A C2A 1.785(8) . ?
P1A C9A 1.792(9) . ?
P1A C11A 1.854(9) . ?
C2A H2A 0.9300 . ?
C2A C3A 1.337(14) . ?
C8A H8A 0.9300 . ?
C8A C9A 1.401(11) . ?
C8A C7A 1.381(14) . ?
C9A C10A 1.416(12) . ?
C3 H3 0.9300 . ?
C3 C2 1.368(14) . ?
C3 C4 1.504(14) . ?
C11A C12A 1.389(13) . ?
C11A C16A 1.370(13) . ?
C10 C9 1.405(13) . ?
C10 C4 1.524(12) . ?
C10 C5 1.408(14) . ?
C12A H12A 0.9300 . ?
C12A C13A 1.412(14) . ?
C2 H2 0.9300 . ?
C9 C8 1.391(12) . ?
C5A H5A 0.9300 . ?
C5A C10A 1.372(14) . ?
C5A C6A 1.388(15) . ?
C16A H16A 0.9300 . ?
C16A C15A 1.373(15) . ?
C4A C3A 1.491(14) . ?
C4A C10A 1.533(12) . ?
C4A C17A 1.549(11) . ?
C4A C18A 1.544(12) . ?
C8 H8 0.9300 . ?
C8 C7 1.383(14) . ?
C3A H3A 0.9300 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C17 C4 1.525(15) . ?
C7A H7A 0.9300 . ?
C7A C6A 1.380(16) . ?
C6A H6A 0.9300 . ?
C17A H17D 0.9600 . ?
C17A H17E 0.9600 . ?
C17A H17F 0.9600 . ?
C13A H13A 0.9300 . ?
C13A C14A 1.353(18) . ?
C4 C18 1.556(13) . ?
C14A H14A 0.9300 . ?
C14A C15A 1.378(18) . ?
C18A H18A 0.9600 . ?
C18A H18B 0.9600 . ?
C18A H18C 0.9600 . ?
C15A H15A 0.9300 . ?
C7 H7 0.9300 . ?
C7 C6 1.370(16) . ?
C6 H6 0.9300 . ?
C6 C5 1.402(16) . ?
C18 H18D 0.9600 . ?
C18 H18E 0.9600 . ?
C18 H18F 0.9600 . ?
C5 H5 0.9300 . ?
C11 C16 1.393(15) . ?
C11 C12 1.390(15) . ?
C16 H16 0.9300 . ?
C16 C15 1.410(14) . ?
C12 H12 0.9300 . ?
C12 C13 1.381(16) . ?
C15 H15 0.9300 . ?
C15 C14 1.377(19) . ?
C13 H13 0.9300 . ?
C13 C14 1.38(2) . ?
C14 H14 0.9300 . ?

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
P1 Pt1 Cl2 178.01(8) . . ?
P1 Pt1 Cl1 90.07(8) . . ?
Cl1 Pt1 Cl2 88.06(8) . . ?
P1A Pt1 P1 98.91(7) . . ?
P1A Pt1 Cl2 82.98(8) . . ?
P1A Pt1 Cl1 170.71(8) . . ?
C2 P1 Pt1 118.1(3) . . ?
C2 P1 C9 99.0(4) . . ?
C2 P1 C11 105.2(5) . . ?
C9 P1 Pt1 117.4(3) . . ?
C11 P1 Pt1 111.0(3) . . ?
C11 P1 C9 104.5(4) . . ?
C2A P1A Pt1 110.5(3) . . ?
C2A P1A C9A 103.7(4) . . ?
C2A P1A C11A 106.1(4) . . ?
C9A P1A Pt1 121.1(3) . . ?
C9A P1A C11A 100.2(4) . . ?
C11A P1A Pt1 113.7(3) . . ?
P1A C2A H2A 118.9 . . ?
C3A C2A P1A 122.1(7) . . ?
C3A C2A H2A 118.9 . . ?
C9A C8A H8A 118.9 . . ?
C7A C8A H8A 118.9 . . ?
C7A C8A C9A 122.1(9) . . ?
C8A C9A P1A 116.8(6) . . ?
C8A C9A C10A 119.5(8) . . ?
C10A C9A P1A 123.7(6) . . ?
C2 C3 H3 116.6 . . ?
C2 C3 C4 126.8(8) . . ?
C4 C3 H3 116.6 . . ?
C12A C11A P1A 118.6(7) . . ?
C16A C11A P1A 121.4(7) . . ?
C16A C11A C12A 119.8(9) . . ?
C9 C10 C4 122.3(8) . . ?
C9 C10 C5 117.9(8) . . ?
C5 C10 C4 119.8(8) . . ?
C11A C12A H12A 120.9 . . ?
C11A C12A C13A 118.2(9) . . ?
C13A C12A H12A 120.9 . . ?
P1 C2 H2 119.9 . . ?
C3 C2 P1 120.1(7) . . ?
C3 C2 H2 119.9 . . ?
C10 C9 P1 121.4(7) . . ?
C8 C9 P1 118.6(7) . . ?
C8 C9 C10 119.8(8) . . ?
C10A C5A H5A 118.3 . . ?
C10A C5A C6A 123.4(9) . . ?
C6A C5A H5A 118.3 . . ?
C11A C16A H16A 119.5 . . ?
C11A C16A C15A 121.0(10) . . ?
C15A C16A H16A 119.5 . . ?
C3A C4A C10A 116.1(8) . . ?
C3A C4A C17A 107.4(8) . . ?
C3A C4A C18A 105.6(8) . . ?
C10A C4A C17A 109.9(7) . . ?
C10A C4A C18A 108.9(7) . . ?
C18A C4A C17A 108.5(8) . . ?
C9 C8 H8 119.4 . . ?
C7 C8 C9 121.1(9) . . ?
C7 C8 H8 119.4 . . ?
C2A C3A C4A 130.4(8) . . ?
C2A C3A H3A 114.8 . . ?
C4A C3A H3A 114.8 . . ?
C9A C10A C4A 123.9(8) . . ?
C5A C10A C9A 116.8(8) . . ?
C5A C10A C4A 119.3(8) . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C4 C17 H17A 109.5 . . ?
C4 C17 H17B 109.5 . . ?
C4 C17 H17C 109.5 . . ?
C8A C7A H7A 120.9 . . ?
C6A C7A C8A 118.1(9) . . ?
C6A C7A H7A 120.9 . . ?
C5A C6A H6A 120.0 . . ?
C7A C6A C5A 120.0(10) . . ?
C7A C6A H6A 120.0 . . ?
C4A C17A H17D 109.5 . . ?
C4A C17A H17E 109.5 . . ?
C4A C17A H17F 109.5 . . ?
H17D C17A H17E 109.5 . . ?
H17D C17A H17F 109.5 . . ?
H17E C17A H17F 109.5 . . ?
C12A C13A H13A 119.3 . . ?
C14A C13A C12A 121.3(10) . . ?
C14A C13A H13A 119.3 . . ?
C3 C4 C10 110.9(8) . . ?
C3 C4 C17 108.5(8) . . ?
C3 C4 C18 106.9(8) . . ?
C10 C4 C17 109.2(8) . . ?
C10 C4 C18 111.8(8) . . ?
C17 C4 C18 109.4(8) . . ?
C13A C14A H14A 120.2 . . ?
C13A C14A C15A 119.5(10) . . ?
C15A C14A H14A 120.2 . . ?
C4A C18A H18A 109.5 . . ?
C4A C18A H18B 109.5 . . ?
C4A C18A H18C 109.5 . . ?
H18A C18A H18B 109.5 . . ?
H18A C18A H18C 109.5 . . ?
H18B C18A H18C 109.5 . . ?
C16A C15A C14A 120.2(11) . . ?
C16A C15A H15A 119.9 . . ?
C14A C15A H15A 119.9 . . ?
C8 C7 H7 119.7 . . ?
C6 C7 C8 120.5(10) . . ?
C6 C7 H7 119.7 . . ?
C7 C6 H6 120.4 . . ?
C7 C6 C5 119.1(10) . . ?
C5 C6 H6 120.4 . . ?
C4 C18 H18D 109.5 . . ?
C4 C18 H18E 109.5 . . ?
C4 C18 H18F 109.5 . . ?
H18D C18 H18E 109.5 . . ?
H18D C18 H18F 109.5 . . ?
H18E C18 H18F 109.5 . . ?
C10 C5 H5 119.3 . . ?
C6 C5 C10 121.5(10) . . ?
C6 C5 H5 119.3 . . ?
C16 C11 P1 118.2(7) . . ?
C12 C11 P1 121.4(8) . . ?
C12 C11 C16 120.4(9) . . ?
C11 C16 H16 120.4 . . ?
C11 C16 C15 119.3(11) . . ?
C15 C16 H16 120.4 . . ?
C11 C12 H12 119.8 . . ?
C13 C12 C11 120.5(12) . . ?
C13 C12 H12 119.8 . . ?
C16 C15 H15 120.8 . . ?
C14 C15 C16 118.4(12) . . ?
C14 C15 H15 120.8 . . ?
C12 C13 H13 120.7 . . ?
C14 C13 C12 118.6(12) . . ?
C14 C13 H13 120.7 . . ?
C15 C14 C13 122.8(11) . . ?
C15 C14 H14 118.6 . . ?
C13 C14 H14 118.6 . . ?

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
Pt1 P1 C2 C3 96.5(7) . . . . ?
Pt1 P1 C9 C10 -101.2(8) . . . . ?
Pt1 P1 C9 C8 84.4(8) . . . . ?
Pt1 P1 C11 C16 -29.4(8) . . . . ?
Pt1 P1 C11 C12 149.5(7) . . . . ?
Pt1 P1A C2A C3A 129.6(7) . . . . ?
Pt1 P1A C9A C8A 58.3(7) . . . . ?
Pt1 P1A C9A C10A -122.4(7) . . . . ?
Pt1 P1A C11A C12A 148.1(7) . . . . ?
Pt1 P1A C11A C16A -37.8(9) . . . . ?
P1 C9 C8 C7 173.4(8) . . . . ?
P1 C11 C16 C15 177.4(8) . . . . ?
P1 C11 C12 C13 -175.3(8) . . . . ?
P1A C2A C3A C4A -0.6(14) . . . . ?
P1A C9A C10A C5A 178.6(7) . . . . ?
P1A C9A C10A C4A -0.8(12) . . . . ?
P1A C11A C12A C13A 174.6(9) . . . . ?
P1A C11A C16A C15A -174.8(9) . . . . ?
C2A P1A C9A C8A -177.1(7) . . . . ?
C2A P1A C9A C10A 2.3(8) . . . . ?
C2A P1A C11A C12A 26.4(9) . . . . ?
C2A P1A C11A C16A -159.5(8) . . . . ?
C8A C9A C10A C5A -2.1(12) . . . . ?
C8A C9A C10A C4A 178.5(8) . . . . ?
C8A C7A C6A C5A 1.4(15) . . . . ?
C9A P1A C2A C3A -1.6(9) . . . . ?
C9A P1A C11A C12A -81.2(8) . . . . ?
C9A P1A C11A C16A 92.9(8) . . . . ?
C9A C8A C7A C6A -2.8(14) . . . . ?
C11A P1A C2A C3A -106.7(8) . . . . ?
C11A P1A C9A C8A -67.6(7) . . . . ?
C11A P1A C9A C10A 111.7(7) . . . . ?
C11A C12A C13A C14A 0.0(18) . . . . ?
C11A C16A C15A C14A 0.8(19) . . . . ?
C10 C9 C8 C7 -1.1(15) . . . . ?
C12A C11A C16A C15A -0.8(16) . . . . ?
C12A C13A C14A C15A 0(2) . . . . ?
C2 P1 C9 C10 27.0(9) . . . . ?
C2 P1 C9 C8 -147.4(8) . . . . ?
C2 P1 C11 C16 -158.2(7) . . . . ?
C2 P1 C11 C12 20.7(8) . . . . ?
C2 C3 C4 C10 35.7(13) . . . . ?
C2 C3 C4 C17 -84.3(11) . . . . ?
C2 C3 C4 C18 157.8(9) . . . . ?
C9 P1 C2 C3 -31.2(8) . . . . ?
C9 P1 C11 C16 98.0(8) . . . . ?
C9 P1 C11 C12 -83.1(8) . . . . ?
C9 C10 C4 C3 -39.2(12) . . . . ?
C9 C10 C4 C17 80.4(11) . . . . ?
C9 C10 C4 C18 -158.4(9) . . . . ?
C9 C10 C5 C6 0.5(16) . . . . ?
C9 C8 C7 C6 -0.3(17) . . . . ?
C16A C11A C12A C13A 0.4(16) . . . . ?
C8 C7 C6 C5 1.8(18) . . . . ?
C3A C4A C10A C9A -1.7(12) . . . . ?
C3A C4A C10A C5A 179.0(8) . . . . ?
C10A C5A C6A C7A -0.4(16) . . . . ?
C10A C4A C3A C2A 2.6(13) . . . . ?
C7A C8A C9A P1A -177.4(7) . . . . ?
C7A C8A C9A C10A 3.2(13) . . . . ?
C6A C5A C10A C9A 0.8(14) . . . . ?
C6A C5A C10A C4A -179.8(9) . . . . ?
C17A C4A C3A C2A -121.0(10) . . . . ?
C17A C4A C10A C9A 120.5(9) . . . . ?
C17A C4A C10A C5A -58.9(11) . . . . ?
C13A C14A C15A C16A 0(2) . . . . ?
C4 C3 C2 P1 2.6(13) . . . . ?
C4 C10 C9 P1 6.0(13) . . . . ?
C4 C10 C9 C8 -179.7(9) . . . . ?
C4 C10 C5 C6 -178.8(10) . . . . ?
C18A C4A C3A C2A 123.3(10) . . . . ?
C18A C4A C10A C9A -120.7(9) . . . . ?
C18A C4A C10A C5A 59.9(11) . . . . ?
C7 C6 C5 C10 -1.9(18) . . . . ?
C5 C10 C9 P1 -173.4(8) . . . . ?
C5 C10 C9 C8 0.9(14) . . . . ?
C5 C10 C4 C3 140.2(9) . . . . ?
C5 C10 C4 C17 -100.2(11) . . . . ?
C5 C10 C4 C18 20.9(13) . . . . ?
C11 P1 C2 C3 -139.0(7) . . . . ?
C11 P1 C9 C10 135.4(8) . . . . ?
C11 P1 C9 C8 -39.0(9) . . . . ?
C11 C16 C15 C14 -0.2(15) . . . . ?
C11 C12 C13 C14 -3.8(16) . . . . ?
C16 C11 C12 C13 3.5(15) . . . . ?
C16 C15 C14 C13 -0.1(17) . . . . ?
C12 C11 C16 C15 -1.5(14) . . . . ?
C12 C13 C14 C15 2.1(18) . . . . ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
1 1 -11 0.0457 0.8705 0.7374 -10.9410 -0.1892 -0.7751 0.6031
3 7 -7 0.0437 2.6660 7.1386 -7.3801 -0.0370 -0.1239 0.9920
2 6 8 0.0433 1.5302 6.3275 7.7065 0.2267 0.9572 0.1786
-2 -6 9 0.0404 -2.2787 -5.5943 9.0243 0.0880 0.3398 -0.9368
-3 -9 -3 0.0408 -2.6431 -8.9344 -2.6284 -0.1699 -0.7335 -0.6581
1 9 -6 0.0424 0.8612 8.5470 -5.8362 0.2451 -0.0648 0.9677
8 -2 -3 0.0352 7.6049 -1.8498 -2.5561 -0.9465 0.2234 0.2330
1 -9 5 0.0494 0.9500 -8.6999 5.0452 -0.4589 0.1151 -0.8813
-7 -2 5 0.0430 -7.4060 -1.5974 4.6421 0.7850 -0.1826 -0.5922
-7 4 1 0.0372 -6.9935 4.2089 0.7620 0.9713 -0.2312 0.0554

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_kp_4
_database_code_depnum_ccdc_archive 'CCDC 1432271'
_audit_update_record             
;
2015-10-20 deposited with the CCDC.
2016-02-09 downloaded from the CCDC.
;
_audit_creation_date             2015-10-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H34 Cl2 P2 Pd'
_chemical_formula_sum            'C34 H34 Cl2 P2 Pd'
_chemical_formula_weight         681.85
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Pt C10 H10 N2 O2'
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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.2369(4)
_cell_length_b                   8.2187(2)
_cell_length_c                   15.0367(5)
_cell_angle_alpha                90
_cell_angle_beta                 91.105(3)
_cell_angle_gamma                90
_cell_volume                     1511.98(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6692
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      75.8990
_cell_measurement_theta_min      4.5980
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    7.741
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.49585
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_density_diffrn    1.498
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.10
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0462
_diffrn_reflns_av_unetI/netI     0.0271
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            18145
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.214
_diffrn_reflns_theta_min         4.616
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.3829
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega -102.00  -35.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.3787  -38.0000  120.0000 67

#__ type_ start__ end____ width___ exp.time_
  2 omega -106.00  -80.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.3787 -142.0000 -167.0000 26

#__ type_ start__ end____ width___ exp.time_
  3 omega  -46.00   35.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.3787   38.0000  -60.0000 81

#__ type_ start__ end____ width___ exp.time_
  4 omega  -50.00   17.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.3787   38.0000 -120.0000 67

#__ type_ start__ end____ width___ exp.time_
  5 omega  -76.00   37.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.3787   83.0000    9.0000 113

#__ type_ start__ end____ width___ exp.time_
  6 omega   90.00  121.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       40.3787  178.0000  -60.0000 31

#__ type_ start__ end____ width___ exp.time_
  7 omega   62.00  129.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       40.3787  178.0000 -120.0000 67

#__ type_ start__ end____ width___ exp.time_
  8 omega   72.00   98.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -45.0000    0.0000 26

#__ type_ start__ end____ width___ exp.time_
  9 omega  109.00  146.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   45.0000  150.0000 37

#__ type_ start__ end____ width___ exp.time_
 10 omega   57.00  131.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   15.0000  120.0000 74

#__ type_ start__ end____ width___ exp.time_
 11 omega  117.00  143.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -61.0000  120.0000 26

#__ type_ start__ end____ width___ exp.time_
 12 omega   37.00   89.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -30.0000 -150.0000 52

#__ type_ start__ end____ width___ exp.time_
 13 omega   50.00  105.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -95.0000  -90.0000 55

#__ type_ start__ end____ width___ exp.time_
 14 omega  151.00  177.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   45.0000   90.0000 26

#__ type_ start__ end____ width___ exp.time_
 15 omega   86.00  118.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   45.0000 -120.0000 32

#__ type_ start__ end____ width___ exp.time_
 16 omega  119.00  145.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -15.0000  150.0000 26

#__ type_ start__ end____ width___ exp.time_
 17 omega   65.00   91.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -30.0000  -60.0000 26

#__ type_ start__ end____ width___ exp.time_
 18 omega   67.00  106.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000 -112.0000  -30.0000 39

#__ type_ start__ end____ width___ exp.time_
 19 omega   94.00  147.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   61.0000    0.0000 53

#__ type_ start__ end____ width___ exp.time_
 20 omega   97.00  172.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   77.0000  150.0000 75

#__ type_ start__ end____ width___ exp.time_
 21 omega   89.00  116.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   30.0000  -30.0000 27

#__ type_ start__ end____ width___ exp.time_
 22 omega   75.00  108.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -61.0000  120.0000 33

#__ type_ start__ end____ width___ exp.time_
 23 omega  127.00  153.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   30.0000  120.0000 26

#__ type_ start__ end____ width___ exp.time_
 24 omega   84.00  175.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   61.0000  120.0000 91

#__ type_ start__ end____ width___ exp.time_
 25 omega   63.00   92.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -45.0000 -150.0000 29

#__ type_ start__ end____ width___ exp.time_
 26 omega   45.00   77.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -77.0000  -60.0000 32

#__ type_ start__ end____ width___ exp.time_
 27 omega  136.00  174.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  112.0000  120.0000 38

#__ type_ start__ end____ width___ exp.time_
 28 omega   90.00  116.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   45.0000   90.0000 26

#__ type_ start__ end____ width___ exp.time_
 29 omega   68.00  111.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -77.0000  150.0000 43

#__ type_ start__ end____ width___ exp.time_
 30 omega   74.00   99.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -45.0000  -60.0000 25

#__ type_ start__ end____ width___ exp.time_
 31 omega   80.00  115.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000 -112.0000    0.0000 35

#__ type_ start__ end____ width___ exp.time_
 32 omega   86.00  111.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   45.0000   60.0000 25

#__ type_ start__ end____ width___ exp.time_
 33 omega   95.00  136.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   45.0000    0.0000 41

#__ type_ start__ end____ width___ exp.time_
 34 omega  103.00  129.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  112.0000   60.0000 26

#__ type_ start__ end____ width___ exp.time_
 35 omega   85.00  149.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   45.0000  -30.0000 64

#__ type_ start__ end____ width___ exp.time_
 36 omega   87.00  112.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   30.0000 -120.0000 25

#__ type_ start__ end____ width___ exp.time_
 37 omega  140.00  166.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   30.0000 -120.0000 26

#__ type_ start__ end____ width___ exp.time_
 38 omega   30.00   57.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -15.0000  150.0000 27

#__ type_ start__ end____ width___ exp.time_
 39 omega   41.00   73.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000 -112.0000    0.0000 32

#__ type_ start__ end____ width___ exp.time_
 40 omega   31.00  103.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -95.0000 -120.0000 72

#__ type_ start__ end____ width___ exp.time_
 41 omega   38.00   64.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -30.0000   60.0000 26

#__ type_ start__ end____ width___ exp.time_
 42 omega   36.00   82.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -30.0000   90.0000 46

#__ type_ start__ end____ width___ exp.time_
 43 omega   46.00   71.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000 -112.0000 -150.0000 25

#__ type_ start__ end____ width___ exp.time_
 44 omega   63.00   90.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  178.0000 -180.0000 27

#__ type_ start__ end____ width___ exp.time_
 45 omega  138.00  164.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   61.0000   60.0000 26

#__ type_ start__ end____ width___ exp.time_
 46 omega   86.00  111.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   61.0000  150.0000 25

#__ type_ start__ end____ width___ exp.time_
 47 omega  138.00  163.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   61.0000  -30.0000 25

#__ type_ start__ end____ width___ exp.time_
 48 omega   68.00   94.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -77.0000  -90.0000 26

#__ type_ start__ end____ width___ exp.time_
 49 omega  105.00  134.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -77.0000  -90.0000 29

#__ type_ start__ end____ width___ exp.time_
 50 omega   62.00  113.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -77.0000   90.0000 51

#__ type_ start__ end____ width___ exp.time_
 51 omega   85.00  111.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   61.0000  -30.0000 26
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0453812000
_diffrn_orient_matrix_UB_12      0.1027081000
_diffrn_orient_matrix_UB_13      0.0780667000
_diffrn_orient_matrix_UB_21      -0.0423402000
_diffrn_orient_matrix_UB_22      -0.1273421000
_diffrn_orient_matrix_UB_23      0.0661989000
_diffrn_orient_matrix_UB_31      0.1095259000
_diffrn_orient_matrix_UB_32      -0.0916245000
_diffrn_orient_matrix_UB_33      -0.0046074000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2860
_reflns_number_total             3166
_reflns_odcompleteness_completeness 95.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     80.95
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         1.224
_refine_diff_density_min         -0.569
_refine_diff_density_rms         0.086
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     180
_refine_ls_number_reflns         3166
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0437
_refine_ls_R_factor_gt           0.0383
_refine_ls_restrained_S_all      1.076
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0344P)²+3.4494P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0897
_refine_ls_wR_factor_ref         0.0938
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C16(H16), C3(H3), C2(H2), C15(H15), C14(H14), C12(H12), C8(H8), C13(H13),
 C7(H7), C5(H5), C6(H6)
2.b Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C17(H17A,H17B,H17C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.5000 0.5000 0.5000 0.02743(11) Uani 1 2 d S T P . .
Cl1 Cl 0.50568(7) 0.46411(10) 0.34786(6) 0.03350(19) Uani 1 1 d . . . . .
P1 P 0.32425(7) 0.59711(10) 0.47651(6) 0.02749(18) Uani 1 1 d . . . . .
C11 C 0.3262(3) 0.7929(4) 0.4197(2) 0.0290(7) Uani 1 1 d . . . . .
C16 C 0.4217(3) 0.8845(4) 0.4182(2) 0.0305(7) Uani 1 1 d . . . . .
H16 H 0.4848 0.8461 0.4466 0.037 Uiso 1 1 calc R . . . .
C9 C 0.2369(3) 0.6249(4) 0.5707(2) 0.0298(7) Uani 1 1 d . . . . .
C4 C 0.1550(3) 0.3406(4) 0.5428(3) 0.0345(8) Uani 1 1 d . . . . .
C3 C 0.1685(3) 0.3673(4) 0.4443(3) 0.0361(8) Uani 1 1 d . . . . .
H3 H 0.1241 0.3067 0.4059 0.043 Uiso 1 1 calc R . . . .
C10 C 0.1606(3) 0.5040(4) 0.5941(2) 0.0323(7) Uani 1 1 d . . . . .
C2 C 0.2383(3) 0.4697(4) 0.4080(2) 0.0333(7) Uani 1 1 d . . . . .
H2 H 0.2428 0.4757 0.3464 0.040 Uiso 1 1 calc R . . . .
C15 C 0.4230(3) 1.0336(4) 0.3743(2) 0.0341(7) Uani 1 1 d . . . . .
H15 H 0.4867 1.0953 0.3740 0.041 Uiso 1 1 calc R . . . .
C14 C 0.3299(3) 1.0900(4) 0.3314(2) 0.0359(8) Uani 1 1 d . . . . .
H14 H 0.3311 1.1893 0.3017 0.043 Uiso 1 1 calc R . . . .
C12 C 0.2323(3) 0.8516(4) 0.3765(2) 0.0341(7) Uani 1 1 d . . . . .
H12 H 0.1680 0.7913 0.3774 0.041 Uiso 1 1 calc R . . . .
C18 C 0.0466(3) 0.2512(5) 0.5575(3) 0.0443(9) Uani 1 1 d . . . . .
H18A H -0.0133 0.3214 0.5415 0.066 Uiso 1 1 calc GR . . . .
H18B H 0.0416 0.2211 0.6190 0.066 Uiso 1 1 calc GR . . . .
H18C H 0.0438 0.1551 0.5212 0.066 Uiso 1 1 calc GR . . . .
C8 C 0.2432(3) 0.7709(4) 0.6182(2) 0.0353(8) Uani 1 1 d . . . . .
H8 H 0.2944 0.8489 0.6026 0.042 Uiso 1 1 calc R . . . .
C13 C 0.2343(3) 0.9991(5) 0.3323(2) 0.0366(8) Uani 1 1 d . . . . .
H13 H 0.1717 1.0373 0.3031 0.044 Uiso 1 1 calc R . . . .
C17 C 0.2485(3) 0.2280(5) 0.5757(3) 0.0406(8) Uani 1 1 d . . . . .
H17A H 0.2506 0.1326 0.5390 0.061 Uiso 1 1 calc GR . . . .
H17B H 0.2361 0.1968 0.6362 0.061 Uiso 1 1 calc GR . . . .
H17C H 0.3169 0.2847 0.5724 0.061 Uiso 1 1 calc GR . . . .
C7 C 0.1741(3) 0.8007(5) 0.6881(3) 0.0409(9) Uani 1 1 d . . . . .
H7 H 0.1783 0.8984 0.7193 0.049 Uiso 1 1 calc R . . . .
C5 C 0.0937(3) 0.5356(5) 0.6656(3) 0.0395(8) Uani 1 1 d . . . . .
H5 H 0.0445 0.4564 0.6834 0.047 Uiso 1 1 calc R . . . .
C6 C 0.0983(3) 0.6825(5) 0.7111(3) 0.0430(9) Uani 1 1 d . . . . .
H6 H 0.0505 0.7019 0.7573 0.052 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
Pd1 Cl1 2.3090(8) 3_666 ?
Pd1 Cl1 2.3090(8) . ?
Pd1 P1 2.3147(8) 3_666 ?
Pd1 P1 2.3147(8) . ?
P1 C11 1.822(3) . ?
P1 C9 1.805(3) . ?
P1 C2 1.795(4) . ?
C11 C16 1.391(5) . ?
C11 C12 1.395(5) . ?
C16 H16 0.9300 . ?
C16 C15 1.392(5) . ?
C9 C10 1.412(5) . ?
C9 C8 1.398(5) . ?
C4 C3 1.510(5) . ?
C4 C10 1.549(5) . ?
C4 C18 1.536(5) . ?
C4 C17 1.545(5) . ?
C3 H3 0.9300 . ?
C3 C2 1.325(5) . ?
C10 C5 1.389(5) . ?
C2 H2 0.9300 . ?
C15 H15 0.9300 . ?
C15 C14 1.380(6) . ?
C14 H14 0.9300 . ?
C14 C13 1.388(6) . ?
C12 H12 0.9300 . ?
C12 C13 1.383(5) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C8 H8 0.9300 . ?
C8 C7 1.383(5) . ?
C13 H13 0.9300 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C7 H7 0.9300 . ?
C7 C6 1.392(6) . ?
C5 H5 0.9300 . ?
C5 C6 1.388(6) . ?
C6 H6 0.9300 . ?

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
Cl1 Pd1 Cl1 180.0 3_666 . ?
Cl1 Pd1 P1 86.47(3) 3_666 3_666 ?
Cl1 Pd1 P1 93.53(3) . 3_666 ?
Cl1 Pd1 P1 86.47(3) . . ?
Cl1 Pd1 P1 93.53(3) 3_666 . ?
P1 Pd1 P1 180.0 . 3_666 ?
C11 P1 Pd1 110.83(11) . . ?
C9 P1 Pd1 119.09(12) . . ?
C9 P1 C11 105.62(15) . . ?
C2 P1 Pd1 114.76(12) . . ?
C2 P1 C11 105.00(17) . . ?
C2 P1 C9 100.08(17) . . ?
C16 C11 P1 120.3(3) . . ?
C16 C11 C12 119.4(3) . . ?
C12 C11 P1 120.4(3) . . ?
C11 C16 H16 120.0 . . ?
C11 C16 C15 120.1(3) . . ?
C15 C16 H16 120.0 . . ?
C10 C9 P1 120.7(3) . . ?
C8 C9 P1 118.8(3) . . ?
C8 C9 C10 120.5(3) . . ?
C3 C4 C10 110.9(3) . . ?
C3 C4 C18 108.8(3) . . ?
C3 C4 C17 107.9(3) . . ?
C18 C4 C10 111.9(3) . . ?
C18 C4 C17 107.7(3) . . ?
C17 C4 C10 109.5(3) . . ?
C4 C3 H3 117.3 . . ?
C2 C3 C4 125.5(4) . . ?
C2 C3 H3 117.3 . . ?
C9 C10 C4 120.6(3) . . ?
C5 C10 C9 117.6(3) . . ?
C5 C10 C4 121.7(3) . . ?
P1 C2 H2 119.7 . . ?
C3 C2 P1 120.6(3) . . ?
C3 C2 H2 119.7 . . ?
C16 C15 H15 120.0 . . ?
C14 C15 C16 120.1(3) . . ?
C14 C15 H15 120.0 . . ?
C15 C14 H14 119.9 . . ?
C15 C14 C13 120.2(3) . . ?
C13 C14 H14 119.9 . . ?
C11 C12 H12 119.8 . . ?
C13 C12 C11 120.3(3) . . ?
C13 C12 H12 119.8 . . ?
C4 C18 H18A 109.5 . . ?
C4 C18 H18B 109.5 . . ?
C4 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C9 C8 H8 119.6 . . ?
C7 C8 C9 120.8(3) . . ?
C7 C8 H8 119.6 . . ?
C14 C13 H13 120.0 . . ?
C12 C13 C14 120.0(3) . . ?
C12 C13 H13 120.0 . . ?
C4 C17 H17A 109.5 . . ?
C4 C17 H17B 109.5 . . ?
C4 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C8 C7 H7 120.5 . . ?
C8 C7 C6 119.0(4) . . ?
C6 C7 H7 120.5 . . ?
C10 C5 H5 119.1 . . ?
C6 C5 C10 121.7(4) . . ?
C6 C5 H5 119.1 . . ?
C7 C6 H6 119.8 . . ?
C5 C6 C7 120.4(3) . . ?
C5 C6 H6 119.8 . . ?

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
Pd1 P1 C11 C16 -17.7(3) . . . . ?
Pd1 P1 C11 C12 161.5(2) . . . . ?
Pd1 P1 C9 C10 -96.7(3) . . . . ?
Pd1 P1 C9 C8 85.7(3) . . . . ?
Pd1 P1 C2 C3 98.0(3) . . . . ?
P1 C11 C16 C15 179.6(3) . . . . ?
P1 C11 C12 C13 -179.0(3) . . . . ?
P1 C9 C10 C4 3.7(5) . . . . ?
P1 C9 C10 C5 -178.0(3) . . . . ?
P1 C9 C8 C7 176.8(3) . . . . ?
C11 P1 C9 C10 138.0(3) . . . . ?
C11 P1 C9 C8 -39.6(3) . . . . ?
C11 P1 C2 C3 -140.0(3) . . . . ?
C11 C16 C15 C14 -0.7(5) . . . . ?
C11 C12 C13 C14 -0.5(5) . . . . ?
C16 C11 C12 C13 0.3(5) . . . . ?
C16 C15 C14 C13 0.5(5) . . . . ?
C9 P1 C11 C16 112.5(3) . . . . ?
C9 P1 C11 C12 -68.2(3) . . . . ?
C9 P1 C2 C3 -30.7(3) . . . . ?
C9 C10 C5 C6 2.1(6) . . . . ?
C9 C8 C7 C6 0.4(6) . . . . ?
C4 C3 C2 P1 -2.2(5) . . . . ?
C4 C10 C5 C6 -179.6(4) . . . . ?
C3 C4 C10 C9 -40.2(5) . . . . ?
C3 C4 C10 C5 141.5(4) . . . . ?
C10 C9 C8 C7 -0.8(6) . . . . ?
C10 C4 C3 C2 40.7(5) . . . . ?
C10 C5 C6 C7 -2.5(7) . . . . ?
C2 P1 C11 C16 -142.2(3) . . . . ?
C2 P1 C11 C12 37.1(3) . . . . ?
C2 P1 C9 C10 29.1(3) . . . . ?
C2 P1 C9 C8 -148.5(3) . . . . ?
C15 C14 C13 C12 0.1(5) . . . . ?
C12 C11 C16 C15 0.3(5) . . . . ?
C18 C4 C3 C2 164.3(4) . . . . ?
C18 C4 C10 C9 -161.9(3) . . . . ?
C18 C4 C10 C5 19.8(5) . . . . ?
C8 C9 C10 C4 -178.8(3) . . . . ?
C8 C9 C10 C5 -0.5(5) . . . . ?
C8 C7 C6 C5 1.2(6) . . . . ?
C17 C4 C3 C2 -79.2(4) . . . . ?
C17 C4 C10 C9 78.7(4) . . . . ?
C17 C4 C10 C5 -99.5(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
