# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2017

####################################################################### 
# 
# 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_rwg_2015_9gau
_database_code_depnum_ccdc_archive 'CCDC 1431940'
_audit_update_record             
;
2015-10-17 deposited with the CCDC.
2017-10-16 downloaded from the CCDC.
;

_audit_creation_date             2015-09-01

_audit_creation_method           
;

Olex2 1.2

(compiled 2015.01.26 svn.r3151 for OlexSys, GUI svn.r4998)

;

_chemical_name_common            ?

_chemical_name_systematic        ?

_chemical_formula_moiety         'C33 H27 Cl2 N O3 P2 Pt'

_chemical_formula_sum            'C33 H27 Cl2 N O3 P2 Pt'

_chemical_formula_weight         813.48

_chemical_melting_point          ?

_chemical_oxdiff_formula         'C33 H27 Cl2 N O3 P3 Pt'

loop_

_atom_type_symbol

_atom_type_description

_atom_type_scat_dispersion_real

_atom_type_scat_dispersion_imag

_atom_type_scat_source







C C 0.0033 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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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                   13.3504(2)

_cell_length_b                   17.9198(2)

_cell_length_c                   14.0028(2)

_cell_angle_alpha                90

_cell_angle_beta                 115.764(2)

_cell_angle_gamma                90

_cell_volume                     3016.96(8)

_cell_formula_units_Z            4

_cell_measurement_reflns_used    21866

_cell_measurement_temperature    130.00(10)

_cell_measurement_theta_max      30.4960

_cell_measurement_theta_min      3.7110

_shelx_estimated_absorpt_T_max   ?

_shelx_estimated_absorpt_T_min   ?

_exptl_absorpt_coefficient_mu    4.970

_exptl_absorpt_correction_T_max  0.583

_exptl_absorpt_correction_T_min  0.256

_exptl_absorpt_correction_type   gaussian

_exptl_absorpt_process_details   
;

CrysAlisPro, Agilent Technologies,

Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)

(compiled Aug 13 2014,18:06:01)

Numerical absorption correction based on gaussian integration over

                  a multifaceted crystal
model

Empirical absorption correction using spherical harmonics,

 implemented in SCALE3 ABSPACK scaling
algorithm.

;

_exptl_absorpt_special_details   ?

_exptl_crystal_colour            'pale yellow'

_exptl_crystal_density_diffrn    1.791

_exptl_crystal_density_meas      ?

_exptl_crystal_density_method    ?

_exptl_crystal_description       needle

_exptl_crystal_F_000             1592

_exptl_crystal_size_max          0.3649

_exptl_crystal_size_mid          0.1741

_exptl_crystal_size_min          0.1247

_exptl_transmission_factor_max   ?

_exptl_transmission_factor_min   ?

_diffrn_reflns_av_R_equivalents  0.0286

_diffrn_reflns_av_unetI/netI     0.0305

_diffrn_reflns_Laue_measured_fraction_full 0.999

_diffrn_reflns_Laue_measured_fraction_max 0.918

_diffrn_reflns_limit_h_max       19

_diffrn_reflns_limit_h_min       -17

_diffrn_reflns_limit_k_max       21

_diffrn_reflns_limit_k_min       -25

_diffrn_reflns_limit_l_max       19

_diffrn_reflns_limit_l_min       -19

_diffrn_reflns_number            37519

_diffrn_reflns_point_group_measured_fraction_full 0.999

_diffrn_reflns_point_group_measured_fraction_max 0.918

_diffrn_reflns_theta_full        26.000

_diffrn_reflns_theta_max         30.771

_diffrn_reflns_theta_min         2.803

_diffrn_ambient_environment      N~2~

_diffrn_ambient_temperature      130.00(10)

_diffrn_detector                 'CCD plate'

_diffrn_detector_area_resol_mean 10.2273

_diffrn_detector_type            Atlas

_diffrn_measured_fraction_theta_full 0.999

_diffrn_measured_fraction_theta_max 0.918

_diffrn_measurement_details      
;

#__ type_ start__ end____ width___ exp.time_

  1 omega   -2.00  
23.00   1.0000   10.0000

omega____ theta____ kappa____ phi______ frames

    -     
 13.4921  -37.0000 -120.0000 25



#__ type_ start__ end____ width___ exp.time_

  2 omega 
-32.00   -3.00   1.0000  
10.0000

omega____ theta____ kappa____ phi______ frames

    -     
-13.7265   77.0000 -180.0000
29



#__ type_ start__ end____ width___ exp.time_

  3 omega   37.00  
62.00   1.0000   10.0000

omega____ theta____ kappa____ phi______ frames

    -     
-13.7265   77.0000 -180.0000
25



#__ type_ start__ end____ width___ exp.time_

  4 omega 
-77.00  -51.00   1.0000  
10.0000

omega____ theta____ kappa____ phi______ frames

    -     
-13.7265  -37.0000   90.0000 26



#__ type_ start__ end____ width___ exp.time_

  5 omega 
-74.00  101.00   1.0000  
10.0000

omega____ theta____ kappa____ phi______ frames

    -       13.4921    0.0000 
120.0000 175



#__ type_ start__ end____ width___ exp.time_

  6 omega   12.00  
52.00   1.0000   10.0000

omega____ theta____ kappa____ phi______ frames

    -       13.4921 
-99.0000  150.0000 40



#__ type_ start__ end____ width___ exp.time_

  7 omega 
-20.00   27.00   1.0000  
10.0000

omega____ theta____ kappa____ phi______ frames

    -     
-13.7265  -99.0000  120.0000 47



#__ type_ start__ end____ width___ exp.time_

  8 omega    3.00  
28.00   1.0000   10.0000

omega____ theta____ kappa____ phi______ frames

    -       13.4921  
37.0000  150.0000 25



#__ type_ start__ end____ width___ exp.time_

  9 omega 
-97.00  -62.00   1.0000  
10.0000

omega____ theta____ kappa____ phi______ frames

    -     
-13.7265  178.0000  -90.0000 35



#__ type_ start__ end____ width___ exp.time_

 10 omega -101.00  -69.00  
1.0000   10.0000

omega____ theta____ kappa____ phi______ frames

    -     
-13.7265  178.0000 -180.0000
32

;

_diffrn_measurement_device       'four-circle diffractometer'

_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'

_diffrn_measurement_method       'ω scans'

_diffrn_orient_matrix_UB_11      -0.0332781000

_diffrn_orient_matrix_UB_12      0.0154766000

_diffrn_orient_matrix_UB_13      0.0230414000

_diffrn_orient_matrix_UB_21      -0.0209264000

_diffrn_orient_matrix_UB_22      0.0269398000

_diffrn_orient_matrix_UB_23      -0.0411702000

_diffrn_orient_matrix_UB_31      -0.0439813000

_diffrn_orient_matrix_UB_32      -0.0245191000

_diffrn_orient_matrix_UB_33      -0.0306358000

_diffrn_radiation_monochromator  mirror

_diffrn_radiation_probe          x-ray

_diffrn_radiation_type           MoK\a

_diffrn_radiation_wavelength     0.71073

_diffrn_source                   'SuperNova (Mo) X-ray Source'

_reflns_Friedel_coverage         0.000

_reflns_Friedel_fraction_full    .

_reflns_Friedel_fraction_max     .

_reflns_number_gt                7916

_reflns_number_total             8653

_reflns_odcompleteness_completeness 99.84

_reflns_odcompleteness_iscentric 1

_reflns_odcompleteness_theta     26.32

_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 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)

(compiled Aug 13 2014,18:06:01)

;

_computing_data_collection       
;

CrysAlisPro, Agilent Technologies,

Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)

(compiled Aug 13 2014,18:06:01)

;

_computing_data_reduction        
;

CrysAlisPro, Agilent Technologies,

Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)

(compiled Aug 13 2014,18:06:01)

;

_computing_molecular_graphics    'Olex2(Dolomanov et al., 2009)'

_computing_publication_material  'Olex2(Dolomanov et al., 2009)'

_computing_structure_refinement  'ShelXL(Sheldrick, 2008)'

_computing_structure_solution    'ShelXT(Sheldrick, 2015)'

_refine_diff_density_max         0.749

_refine_diff_density_min         -0.899

_refine_diff_density_rms         0.111

_refine_ls_extinction_coef       .

_refine_ls_extinction_method     none

_refine_ls_goodness_of_fit_ref   1.132

_refine_ls_hydrogen_treatment    constr

_refine_ls_matrix_type           full

_refine_ls_number_parameters     379

_refine_ls_number_reflns         8653

_refine_ls_number_restraints     6

_refine_ls_R_factor_all          0.0251

_refine_ls_R_factor_gt           0.0209

_refine_ls_restrained_S_all      1.143

_refine_ls_shift/su_max          0.004

_refine_ls_shift/su_mean         0.000

_refine_ls_structure_factor_coef Fsqd

_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0138P)²+1.0498P] where P=(Fo²+2Fc²)/3'

_refine_ls_weighting_scheme      calc

_refine_ls_wR_factor_gt          0.0422

_refine_ls_wR_factor_ref         0.0448

_refine_special_details          
;

PLAT220_ALERT_2_C Large Non-Solvent 
C  Ueq(max)/Ueq(min) Range    3.4 Ratio 

PLAT241_ALERT_2_C High      Ueq as
Compared to Neighbors for .....  C17
Check



      The aromatic ring with the atoms C15
- C20 showed evidence of high

    thermal motion 



PLAT910_ALERT_3_C Missing No. of FCF Reflection(s) Below Th(Min) ... 6
Report

PLAT913_ALERT_3_C Missing No. of Very Strong Reflections in FCF .... 1
Note



      Thes reflections were behind the
beam stop



PLAT003_ALERT_2_G Number of Uiso or Uij Restrained non-H Atoms ...  1 Report



      One of the oxygen atoms of the nitro
group (O3) showed high thermal

    motion; the anisotropic displacement
parameters were restrained to

    near isotropic values



PLAT232_ALERT_2_G Hirshfeld Test Diff (M-X) 
Pt1    --  Cl1    
..   7.0 su



      Atom assignment is correct



PLAT793_ALERT_4_G The Model has Chirality at C1 (Centro SPGR)        S Verify



      Yes



PLAT860_ALERT_3_G Number of Least-Squares Restraints .............    6 Note



      See PLAT003_ALERT_2_G (above)



PLAT912_ALERT_4_G Missing No of FCF Reflections Above STh/L=  0.600 
761 Note



      A full data set was collected to
theta = 26 deg, only some of the

    reflections above this value were
collected

;

_olex2_refinement_description    
;

1. Fixed Uiso

 At 1.2 times of:

  All C(H) groups, All C(H,H)
groups

2. Uiso/Uaniso restraints and constraints

Uanis(O3) \\sim Ueq: with sigma of 0.003 and sigma for terminal atoms of
0.006

3.a Ternary CH refined with riding coordinates:

 C1(H1)

3.b Secondary CH2 refined with riding coordinates:

 C21(H21A,H21B)

3.c Aromatic/amide H refined with riding coordinates:

 C4(H4), C6(H6), C7(H7), C8(H8),
C10(H10), C11(H11), C12(H12), C13(H13),

 C14(H14), C16(H16), C17(H17), C18(H18),
C19(H19), C20(H20), C23(H23), C24(H24),

  C25(H25), C26(H26), C27(H27), C29(H29),
C30(H30), C31(H31), C32(H32), C33(H33)

;

_atom_sites_solution_hydrogens   geom

_atom_sites_solution_primary     direct

_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 0.30320(2) 0.80158(2) 0.02496(2) 0.01340(3) Uani 1 1 d . . . . .
Cl1 Cl 0.16520(4) 0.88658(3) -0.08127(4) 0.02191(11) Uani 1 1 d . . . . .
Cl2 Cl 0.29901(4) 0.74868(3) -0.12985(4) 0.02137(11) Uani 1 1 d . . . . .
P1 P 0.44615(4) 0.85016(3) 0.25680(4) 0.01476(11) Uani 1 1 d . . . . .
P2 P 0.44151(4) 0.72646(3) 0.12088(4) 0.01474(10) Uani 1 1 d . . . . .
O1 O 0.27952(13) 0.74713(9) 0.25868(12) 0.0266(4) Uani 1 1 d . . . . .
O2 O -0.09180(18) 0.95205(15) -0.06982(18) 0.0594(6) Uani 1 1 d . . . . .
O3 O -0.22278(15) 0.93921(12) -0.0207(2) 0.0623(7) Uani 1 1 d . U . . .
N1 N -0.12729(17) 0.92864(13) -0.0090(2) 0.0404(6) Uani 1 1 d . . . . .
C1 C 0.30248(16) 0.84870(12) 0.16181(15) 0.0160(4) Uani 1 1 d . . . . .
H1 H 0.2716 0.9005 0.1471 0.019 Uiso 1 1 calc R . . . .
C2 C 0.23725(18) 0.80120(12) 0.20219(17) 0.0191(5) Uani 1 1 d . . . . .
C3 C 0.11955(18) 0.82261(14) 0.17851(17) 0.0221(5) Uani 1 1 d . . . . .
C4 C 0.05284(18) 0.86817(13) 0.09486(18) 0.0240(5) Uani 1 1 d . . . . .
H4 H 0.0787 0.8873 0.0464 0.029 Uiso 1 1 calc R . . . .
C5 C -0.05343(19) 0.88488(14) 0.0844(2) 0.0304(6) Uani 1 1 d . . . . .
C6 C -0.0923(2) 0.86044(17) 0.1549(2) 0.0391(7) Uani 1 1 d . . . . .
H6 H -0.1641 0.8747 0.1469 0.047 Uiso 1 1 calc R . . . .
C7 C -0.0261(2) 0.81497(18) 0.2372(2) 0.0430(8) Uani 1 1 d . . . . .
H7 H -0.0519 0.7974 0.2865 0.052 Uiso 1 1 calc R . . . .
C8 C 0.0787(2) 0.79483(15) 0.2479(2) 0.0325(6) Uani 1 1 d . . . . .
H8 H 0.1232 0.7618 0.3032 0.039 Uiso 1 1 calc R . . . .
C9 C 0.46811(17) 0.87198(12) 0.38993(16) 0.0178(4) Uani 1 1 d . . . . .
C10 C 0.39142(18) 0.91515(13) 0.40736(17) 0.0211(5) Uani 1 1 d . . . . .
H10 H 0.3261 0.9321 0.3489 0.025 Uiso 1 1 calc R . . . .
C11 C 0.40976(19) 0.93364(14) 0.51001(18) 0.0257(5) Uani 1 1 d . . . . .
H11 H 0.3570 0.9631 0.5217 0.031 Uiso 1 1 calc R . . . .
C12 C 0.5049(2) 0.90906(14) 0.59508(18) 0.0288(5) Uani 1 1 d . . . . .
H12 H 0.5172 0.9213 0.6653 0.035 Uiso 1 1 calc R . . . .
C13 C 0.5819(2) 0.86687(14) 0.57820(18) 0.0335(6) Uani 1 1 d . . . . .
H13 H 0.6476 0.8508 0.6370 0.040 Uiso 1 1 calc R . . . .
C14 C 0.5646(2) 0.84770(14) 0.47651(18) 0.0291(5) Uani 1 1 d . . . . .
H14 H 0.6178 0.8182 0.4655 0.035 Uiso 1 1 calc R . . . .
C15 C 0.51775(17) 0.91892(12) 0.21626(16) 0.0167(4) Uani 1 1 d . . . . .
C16 C 0.4601(2) 0.97441(15) 0.1465(2) 0.0375(7) Uani 1 1 d . . . . .
H16 H 0.3811 0.9752 0.1155 0.045 Uiso 1 1 calc R . . . .
C17 C 0.5176(2) 1.02908(18) 0.1216(3) 0.0549(9) Uani 1 1 d . . . . .
H17 H 0.4772 1.0672 0.0729 0.066 Uiso 1 1 calc R . . . .
C18 C 0.6316(2) 1.02969(16) 0.1653(2) 0.0366(6) Uani 1 1 d . . . . .
H18 H 0.6701 1.0684 0.1487 0.044 Uiso 1 1 calc R . . . .
C19 C 0.6885(2) 0.97373(16) 0.2330(2) 0.0392(7) Uani 1 1 d . . . . .
H19 H 0.7673 0.9722 0.2615 0.047 Uiso 1 1 calc R . . . .
C20 C 0.6325(2) 0.91892(15) 0.2609(2) 0.0379(7) Uani 1 1 d . . . . .
H20 H 0.6732 0.8814 0.3107 0.045 Uiso 1 1 calc R . . . .
C21 C 0.50304(17) 0.75871(11) 0.25914(16) 0.0166(4) Uani 1 1 d . . . . .
H21A H 0.4834 0.7244 0.3038 0.020 Uiso 1 1 calc R . . . .
H21B H 0.5851 0.7611 0.2879 0.020 Uiso 1 1 calc R . . . .
C22 C 0.55857(17) 0.72671(12) 0.08755(16) 0.0170(4) Uani 1 1 d . . . . .
C23 C 0.64097(18) 0.67206(13) 0.13029(17) 0.0215(5) Uani 1 1 d . . . . .
H23 H 0.6358 0.6353 0.1768 0.026 Uiso 1 1 calc R . . . .
C24 C 0.72996(19) 0.67153(14) 0.10476(18) 0.0254(5) Uani 1 1 d . . . . .
H24 H 0.7854 0.6340 0.1331 0.031 Uiso 1 1 calc R . . . .
C25 C 0.73874(19) 0.72528(14) 0.03830(19) 0.0276(5) Uani 1 1 d . . . . .
H25 H 0.7994 0.7242 0.0200 0.033 Uiso 1 1 calc R . . . .
C26 C 0.6593(2) 0.78070(14) -0.0016(2) 0.0283(5) Uani 1 1 d . . . . .
H26 H 0.6663 0.8183 -0.0462 0.034 Uiso 1 1 calc R . . . .
C27 C 0.56934(19) 0.78176(13) 0.02303(18) 0.0232(5) Uani 1 1 d . . . . .
H27 H 0.5151 0.8202 -0.0043 0.028 Uiso 1 1 calc R . . . .
C28 C 0.41047(17) 0.62793(12) 0.12036(17) 0.0191(4) Uani 1 1 d . . . . .
C29 C 0.39880(19) 0.59202(13) 0.20242(19) 0.0263(5) Uani 1 1 d . . . . .
H29 H 0.4037 0.6195 0.2623 0.032 Uiso 1 1 calc R . . . .
C30 C 0.3799(2) 0.51541(15) 0.1968(2) 0.0362(7) Uani 1 1 d . . . . .
H30 H 0.3723 0.4906 0.2533 0.043 Uiso 1 1 calc R . . . .
C31 C 0.3722(2) 0.47531(14) 0.1100(2) 0.0347(6) Uani 1 1 d . . . . .
H31 H 0.3608 0.4229 0.1074 0.042 Uiso 1 1 calc R . . . .
C32 C 0.3809(2) 0.51099(14) 0.0269(2) 0.0351(6) Uani 1 1 d . . . . .
H32 H 0.3738 0.4833 -0.0336 0.042 Uiso 1 1 calc R . . . .
C33 C 0.4001(2) 0.58691(13) 0.0314(2) 0.0302(5) Uani 1 1 d . . . . .
H33 H 0.4062 0.6114 -0.0260 0.036 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 Cl1 2.3546(5) . ?
Pt1 Cl2 2.3443(5) . ?
Pt1 P2 2.2068(5) . ?
Pt1 C1 2.098(2) . ?
P1 C1 1.797(2) . ?
P1 C9 1.800(2) . ?
P1 C15 1.796(2) . ?
P1 C21 1.801(2) . ?
P2 C21 1.837(2) . ?
P2 C22 1.815(2) . ?
P2 C28 1.813(2) . ?
O1 C2 1.223(3) . ?
O2 N1 1.215(3) . ?
O3 N1 1.228(3) . ?
N1 C5 1.476(4) . ?
C1 H1 1.0000 . ?
C1 C2 1.494(3) . ?
C2 C3 1.508(3) . ?
C3 C4 1.387(3) . ?
C3 C8 1.397(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.394(3) . ?
C5 C6 1.371(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.374(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.389(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.387(3) . ?
C9 C14 1.400(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.389(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.383(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.376(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.383(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.372(3) . ?
C15 C20 1.381(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.379(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.372(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.362(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.389(4) . ?
C20 H20 0.9500 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.398(3) . ?
C22 C27 1.387(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.381(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.379(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.381(4) . ?
C26 H26 0.9500 . ?
C26 C27 1.386(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.384(3) . ?
C28 C33 1.400(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.392(3) . ?
C30 H30 0.9500 . ?
C30 C31 1.377(4) . ?
C31 H31 0.9500 . ?
C31 C32 1.376(4) . ?
C32 H32 0.9500 . ?
C32 C33 1.381(3) . ?
C33 H33 0.9500 . ?



loop_

_geom_angle_atom_site_label_1

_geom_angle_atom_site_label_2

_geom_angle_atom_site_label_3

_geom_angle

_geom_angle_site_symmetry_1

_geom_angle_site_symmetry_3

_geom_angle_publ_flag






























































































































Cl2 Pt1 Cl1 88.840(18) . . ?
P2 Pt1 Cl1 175.59(2) . . ?
P2 Pt1 Cl2 89.626(19) . . ?
C1 Pt1 Cl1 90.22(6) . . ?
C1 Pt1 Cl2 178.53(6) . . ?
C1 Pt1 P2 91.40(6) . . ?
C1 P1 C9 114.25(10) . . ?
C1 P1 C21 107.83(10) . . ?
C9 P1 C21 107.54(10) . . ?
C15 P1 C1 108.63(10) . . ?
C15 P1 C9 107.99(10) . . ?
C15 P1 C21 110.61(10) . . ?
C21 P2 Pt1 108.79(7) . . ?
C22 P2 Pt1 115.36(7) . . ?
C22 P2 C21 103.28(10) . . ?
C28 P2 Pt1 117.54(7) . . ?
C28 P2 C21 107.90(10) . . ?
C28 P2 C22 102.84(10) . . ?
O2 N1 O3 123.5(3) . . ?
O2 N1 C5 119.4(2) . . ?
O3 N1 C5 117.1(3) . . ?
Pt1 C1 H1 110.5 . . ?
P1 C1 Pt1 104.76(10) . . ?
P1 C1 H1 110.5 . . ?
C2 C1 Pt1 110.57(14) . . ?
C2 C1 P1 109.78(14) . . ?
C2 C1 H1 110.5 . . ?
O1 C2 C1 121.0(2) . . ?
O1 C2 C3 119.2(2) . . ?
C1 C2 C3 119.68(19) . . ?
C4 C3 C2 124.1(2) . . ?
C4 C3 C8 119.7(2) . . ?
C8 C3 C2 116.2(2) . . ?
C3 C4 H4 121.1 . . ?
C3 C4 C5 117.8(2) . . ?
C5 C4 H4 121.1 . . ?
C4 C5 N1 117.7(2) . . ?
C6 C5 N1 119.4(2) . . ?
C6 C5 C4 122.8(3) . . ?
C5 C6 H6 120.5 . . ?
C5 C6 C7 119.1(2) . . ?
C7 C6 H6 120.5 . . ?
C6 C7 H7 120.1 . . ?
C6 C7 C8 119.7(3) . . ?
C8 C7 H7 120.1 . . ?
C3 C8 H8 119.6 . . ?
C7 C8 C3 120.8(3) . . ?
C7 C8 H8 119.6 . . ?
C10 C9 P1 120.21(16) . . ?
C10 C9 C14 119.5(2) . . ?
C14 C9 P1 120.26(17) . . ?
C9 C10 H10 119.9 . . ?
C9 C10 C11 120.2(2) . . ?
C11 C10 H10 119.9 . . ?
C10 C11 H11 120.1 . . ?
C12 C11 C10 119.9(2) . . ?
C12 C11 H11 120.1 . . ?
C11 C12 H12 119.9 . . ?
C13 C12 C11 120.1(2) . . ?
C13 C12 H12 119.9 . . ?
C12 C13 H13 119.7 . . ?
C12 C13 C14 120.7(2) . . ?
C14 C13 H13 119.7 . . ?
C9 C14 H14 120.2 . . ?
C13 C14 C9 119.6(2) . . ?
C13 C14 H14 120.2 . . ?
C16 C15 P1 120.77(17) . . ?
C16 C15 C20 119.4(2) . . ?
C20 C15 P1 119.69(17) . . ?
C15 C16 H16 120.2 . . ?
C15 C16 C17 119.6(2) . . ?
C17 C16 H16 120.2 . . ?
C16 C17 H17 119.2 . . ?
C18 C17 C16 121.6(3) . . ?
C18 C17 H17 119.2 . . ?
C17 C18 H18 120.7 . . ?
C19 C18 C17 118.6(2) . . ?
C19 C18 H18 120.7 . . ?
C18 C19 H19 119.6 . . ?
C18 C19 C20 120.8(2) . . ?
C20 C19 H19 119.6 . . ?
C15 C20 C19 120.0(2) . . ?
C15 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
P1 C21 P2 105.98(10) . . ?
P1 C21 H21A 110.5 . . ?
P1 C21 H21B 110.5 . . ?
P2 C21 H21A 110.5 . . ?
P2 C21 H21B 110.5 . . ?
H21A C21 H21B 108.7 . . ?
C23 C22 P2 119.57(17) . . ?
C27 C22 P2 120.93(17) . . ?
C27 C22 C23 119.5(2) . . ?
C22 C23 H23 120.0 . . ?
C24 C23 C22 119.9(2) . . ?
C24 C23 H23 120.0 . . ?
C23 C24 H24 119.8 . . ?
C25 C24 C23 120.3(2) . . ?
C25 C24 H24 119.8 . . ?
C24 C25 H25 120.0 . . ?
C24 C25 C26 120.0(2) . . ?
C26 C25 H25 120.0 . . ?
C25 C26 H26 119.8 . . ?
C25 C26 C27 120.3(2) . . ?
C27 C26 H26 119.8 . . ?
C22 C27 H27 120.0 . . ?
C26 C27 C22 119.9(2) . . ?
C26 C27 H27 120.0 . . ?
C29 C28 P2 123.89(18) . . ?
C29 C28 C33 119.4(2) . . ?
C33 C28 P2 116.68(17) . . ?
C28 C29 H29 120.2 . . ?
C28 C29 C30 119.7(2) . . ?
C30 C29 H29 120.2 . . ?
C29 C30 H30 119.8 . . ?
C31 C30 C29 120.4(2) . . ?
C31 C30 H30 119.8 . . ?
C30 C31 H31 119.9 . . ?
C32 C31 C30 120.2(2) . . ?
C32 C31 H31 119.9 . . ?
C31 C32 H32 120.0 . . ?
C31 C32 C33 120.1(2) . . ?
C33 C32 H32 120.0 . . ?
C28 C33 H33 119.9 . . ?
C32 C33 C28 120.2(2) . . ?
C32 C33 H33 119.9 . . ?



loop_

_geom_hbond_atom_site_label_D

_geom_hbond_atom_site_label_H

_geom_hbond_atom_site_label_A

_geom_hbond_distance_DH

_geom_hbond_distance_HA

_geom_hbond_distance_DA

_geom_hbond_angle_DHA

_geom_hbond_site_symmetry_A






C4 H4 Cl1 0.95 2.51 3.414(2) 158.2 .
C16 H16 O3 0.95 2.48 3.269(3) 140.6 3_575
C20 H20 Cl2 0.95 2.78 3.653(3) 153.0 4_676
C21 H21B Cl2 0.99 2.58 3.565(2) 173.2 4_676
C29 H29 O2 0.95 2.66 3.235(3) 119.8 4_676
C33 H33 Cl2 0.95 2.90 3.560(3) 127.7 .



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 P2 C21 P1 -12.15(12) . . . . ?
Pt1 P2 C22 C23 -168.78(14) . . . . ?
Pt1 P2 C22 C27 13.3(2) . . . . ?
Pt1 P2 C28 C29 -102.94(19) . . . . ?
Pt1 P2 C28 C33 78.20(19) . . . . ?
Pt1 C1 C2 O1 83.3(2) . . . . ?
Pt1 C1 C2 C3 -100.31(19) . . . . ?
P1 C1 C2 O1 -31.8(3) . . . . ?
P1 C1 C2 C3 144.59(16) . . . . ?
P1 C9 C10 C11 -178.32(18) . . . . ?
P1 C9 C14 C13 178.0(2) . . . . ?
P1 C15 C16 C17 176.1(3) . . . . ?
P1 C15 C20 C19 -177.4(2) . . . . ?
P2 C22 C23 C24 179.55(17) . . . . ?
P2 C22 C27 C26 -179.82(18) . . . . ?
P2 C28 C29 C30 -177.09(18) . . . . ?
P2 C28 C33 C32 177.4(2) . . . . ?
O1 C2 C3 C4 -161.5(2) . . . . ?
O1 C2 C3 C8 19.7(3) . . . . ?
O2 N1 C5 C4 -4.1(4) . . . . ?
O2 N1 C5 C6 178.0(3) . . . . ?
O3 N1 C5 C4 175.8(2) . . . . ?
O3 N1 C5 C6 -2.1(3) . . . . ?
N1 C5 C6 C7 175.1(2) . . . . ?
C1 P1 C9 C10 -27.3(2) . . . . ?
C1 P1 C9 C14 154.91(19) . . . . ?
C1 P1 C15 C16 19.5(2) . . . . ?
C1 P1 C15 C20 -164.7(2) . . . . ?
C1 P1 C21 P2 38.79(13) . . . . ?
C1 C2 C3 C4 22.1(3) . . . . ?
C1 C2 C3 C8 -156.8(2) . . . . ?
C2 C3 C4 C5 -178.3(2) . . . . ?
C2 C3 C8 C7 176.0(2) . . . . ?
C3 C4 C5 N1 -175.5(2) . . . . ?
C3 C4 C5 C6 2.3(4) . . . . ?
C4 C3 C8 C7 -2.9(4) . . . . ?
C4 C5 C6 C7 -2.7(4) . . . . ?
C5 C6 C7 C8 0.3(4) . . . . ?
C6 C7 C8 C3 2.5(4) . . . . ?
C8 C3 C4 C5 0.5(3) . . . . ?
C9 P1 C1 Pt1 -169.05(9) . . . . ?
C9 P1 C1 C2 -50.30(18) . . . . ?
C9 P1 C15 C16 -104.9(2) . . . . ?
C9 P1 C15 C20 70.9(2) . . . . ?
C9 P1 C21 P2 162.45(10) . . . . ?
C9 C10 C11 C12 0.1(3) . . . . ?
C10 C9 C14 C13 0.2(4) . . . . ?
C10 C11 C12 C13 0.6(4) . . . . ?
C11 C12 C13 C14 -0.9(4) . . . . ?
C12 C13 C14 C9 0.5(4) . . . . ?
C14 C9 C10 C11 -0.5(3) . . . . ?
C15 P1 C1 Pt1 70.34(12) . . . . ?
C15 P1 C1 C2 -170.92(14) . . . . ?
C15 P1 C9 C10 93.67(19) . . . . ?
C15 P1 C9 C14 -84.1(2) . . . . ?
C15 P1 C21 P2 -79.85(12) . . . . ?
C15 C16 C17 C18 -0.3(5) . . . . ?
C16 C15 C20 C19 -1.6(4) . . . . ?
C16 C17 C18 C19 1.5(5) . . . . ?
C17 C18 C19 C20 -2.8(5) . . . . ?
C18 C19 C20 C15 2.8(5) . . . . ?
C20 C15 C16 C17 0.3(4) . . . . ?
C21 P1 C1 Pt1 -49.57(12) . . . . ?
C21 P1 C1 C2 69.18(16) . . . . ?
C21 P1 C9 C10 -146.94(18) . . . . ?
C21 P1 C9 C14 35.3(2) . . . . ?
C21 P1 C15 C16 137.6(2) . . . . ?
C21 P1 C15 C20 -46.6(2) . . . . ?
C21 P2 C22 C23 72.66(18) . . . . ?
C21 P2 C22 C27 -105.23(18) . . . . ?
C21 P2 C28 C29 20.4(2) . . . . ?
C21 P2 C28 C33 -158.43(18) . . . . ?
C22 P2 C21 P1 110.88(12) . . . . ?
C22 P2 C28 C29 129.17(19) . . . . ?
C22 P2 C28 C33 -49.7(2) . . . . ?
C22 C23 C24 C25 0.8(3) . . . . ?
C23 C22 C27 C26 2.3(3) . . . . ?
C23 C24 C25 C26 1.1(4) . . . . ?
C24 C25 C26 C27 -1.3(4) . . . . ?
C25 C26 C27 C22 -0.4(4) . . . . ?
C27 C22 C23 C24 -2.5(3) . . . . ?
C28 P2 C21 P1 -140.70(11) . . . . ?
C28 P2 C22 C23 -39.53(19) . . . . ?
C28 P2 C22 C27 142.58(18) . . . . ?
C28 C29 C30 C31 -0.3(4) . . . . ?
C29 C28 C33 C32 -1.5(4) . . . . ?
C29 C30 C31 C32 -1.3(4) . . . . ?
C30 C31 C32 C33 1.5(4) . . . . ?
C31 C32 C33 C28 -0.1(4) . . . . ?
C33 C28 C29 C30 1.7(3) . . . . ?







_shelx_SHELXL_version_number     2014/7

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








0 -1 0 0.0623 0.0000 -1.0000 -0.0000 -0.0155 -0.0269 0.0245
1 -1 -1 0.0700 1.0000 -1.0000 -1.0000 -0.0718 -0.0067 0.0112
-1 -1 1 0.0781 -1.0000 -1.0000 1.0000 0.0408 -0.0472 0.0379
-2 1 -1 0.1389 -2.0000 1.0000 -1.0000 0.0590 0.1100 0.0941
2 -1 1 0.1389 2.0000 -1.0000 1.0000 -0.0590 -0.1100 -0.0941
-1 0 1 0.0870 -1.0000 0.0000 1.0000 0.0563 -0.0202 0.0133
1 0 -1 0.0870 1.0000 -0.0000 -1.0000 -0.0563 0.0202 -0.0133
0 1 0 0.0623 -0.0000 1.0000 0.0000 0.0155 0.0269 -0.0245



_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_rwg2016_6agau
_database_code_depnum_ccdc_archive 'CCDC 1573563'
_audit_update_record             
;
2017-09-10 deposited with the CCDC.
2017-10-16 downloaded from the CCDC.
;
_audit_creation_date             2016-03-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.16 svn.r3265 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H34 Cl2 O P2 Pd'
_chemical_formula_sum            'C40 H34 Cl2 O P2 Pd'
_chemical_formula_weight         769.91
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C40 H34 Cl2 O P2 Pd'
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'
O O 0.0492 0.0322 '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/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   15.4290(2)
_cell_length_b                   16.4777(3)
_cell_length_c                   27.0274(5)
_cell_angle_alpha                90
_cell_angle_beta                 90.6167(15)
_cell_angle_gamma                90
_cell_volume                     6870.90(19)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    31276
_cell_measurement_temperature    129.99(10)
_cell_measurement_theta_max      77.0700
_cell_measurement_theta_min      3.1180
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    6.912
_exptl_absorpt_correction_T_max  0.626
_exptl_absorpt_correction_T_min  0.160
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.489
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             3136
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 1 0 0.1933
1 0 2 0.0480
-1 0 0 0.0420
0 -1 0 0.1933
1 0 -2 0.0417

_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method 
'from vapour diffusion of methanol into DMSO'
_exptl_crystal_size_max          0.387
_exptl_crystal_size_mid          0.193
_exptl_crystal_size_min          0.11
loop_
_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
0.0008 1.0033 -0.0025 0.0420 -0.0788 0.0286
1.0001 0.0011 2.0112 -0.0353 -0.0669 -0.1328
-1.0018 0.0011 -0.0038 -0.0494 0.0052 0.0869
-0.0008 -1.0033 0.0025 -0.0420 0.0788 -0.0286
1.0035 -0.0033 -2.0036 0.1341 0.0566 -0.0409

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0199
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            25031
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        75.000
_diffrn_reflns_theta_max         77.325
_diffrn_reflns_theta_min         3.141
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      129.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.2273
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -47.00  26.00   1.00    2.23    --  -41.87  37.00   0.00   73
  2  ω    -32.00  21.00   1.00    2.23    --  -41.87  37.00 -60.00   53
  3  ω    -31.00  61.00   1.00    2.23    --   41.87 -77.00 120.00   92
  4  ω      2.00  31.00   1.00    2.23    --   41.87 -99.00  90.00   29
  5  ω     55.00 105.00   1.00    8.89    --  112.00 -94.00  60.00   50
  6  ω     91.00 116.00   1.00    8.89    --  112.00-111.00  90.00   25
  7  ω    109.00 139.00   1.00    8.89    --  112.00 -77.00 150.00   30
  8  ω    116.00 155.00   1.00    8.89    --  112.00 -15.00  60.00   39
  9  ω    144.00 171.00   1.00    8.89    --  112.00  45.00 120.00   27
 10  ω    133.00 158.00   1.00    8.89    --  112.00  77.00  60.00   25
 11  ω    134.00 160.00   1.00    8.89    --  112.00  61.00 -30.00   26
 12  ω    153.00 178.00   1.00    8.89    --  112.00  30.00-150.00   25
 13  ω    104.00 130.00   1.00    8.89    --  112.00 -77.00   0.00   26
 14  ω     83.00 114.00   1.00    8.89    --  112.00-111.00  30.00   31
 15  ω     77.00 116.00   1.00    8.89    --  112.00-111.00 -60.00   39
 16  ω     62.00  94.00   1.00    8.89    --  112.00-111.00-150.00   32
 17  ω     83.00 116.00   1.00    8.89    --  112.00-111.00-180.00   33
 18  ω     68.00 114.00   1.00    8.89    --  112.00-111.00-120.00   46
 19  ω     58.00  91.00   1.00    8.89    --  112.00 -30.00 -60.00   33
 20  ω     85.00 155.00   1.00    8.89    --  112.00 -15.00-120.00   70
 21  ω     98.00 170.00   1.00    8.89    --  112.00  45.00-120.00   72
 22  ω     85.00 128.00   1.00    8.89    --  112.00  30.00-150.00   43
 23  ω     90.00 115.00   1.00    8.89    --  112.00  61.00 -30.00   25
 24  ω     92.00 123.00   1.00    8.89    --  112.00  77.00  60.00   31
 25  ω     86.00 121.00   1.00    8.89    --  112.00  45.00 120.00   35
 26  ω     45.00 135.00   1.00    8.89    --  112.00 -61.00   0.00   90
 27  ω     73.00 112.00   1.00    8.89    --  112.00-111.00 150.00   39
 28  ω     40.00  97.00   1.00    8.89    --  112.00 -45.00 150.00   57
 29  ω     40.00  76.00   1.00    8.89    --  112.00 -94.00 150.00   36
 30  ω     38.00  67.00   1.00    8.89    --  112.00 -77.00 150.00   29
 31  ω     31.00 103.00   1.00    8.89    --  112.00 -15.00  60.00   72
 32  ω     56.00  92.00   1.00    8.89    --  112.00 -77.00   0.00   36
 33  ω     47.00  96.00   1.00    8.89    --  112.00-111.00 -30.00   49
 34  ω     52.00  98.00   1.00    8.89    --  112.00-111.00 -90.00   46
 35  ω     57.00  97.00   1.00    8.89    --  112.00 -45.00-150.00   40
 36  ω     40.00  66.00   1.00    8.89    --  112.00-111.00 -60.00   26
 37  ω     43.00 112.00   1.00    8.89    --  112.00-111.00   0.00   69
 38  ω     42.00  73.00   1.00    8.89    --  112.00 -94.00   0.00   31
 39  ω     36.00  68.00   1.00    8.89    --  112.00 -30.00   0.00   32
 40  ω     32.00  67.00   1.00    8.89    --  112.00 -15.00-120.00   35
 41  ω     40.00  71.00   1.00    8.89    --  112.00 -30.00-150.00   31
 42  ω    -82.00  -2.00   1.00    2.23    --  -41.87 125.00 -30.00   80
 43  ω    -88.00 -55.00   1.00    2.23    --  -41.87 125.00-180.00   33
 44  ω   -108.00 -24.00   1.00    2.23    --  -41.87 -37.00-180.00   84
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0494729000
_diffrn_orient_matrix_UB_12      0.0417116000
_diffrn_orient_matrix_UB_13      -0.0421958000
_diffrn_orient_matrix_UB_21      -0.0051267000
_diffrn_orient_matrix_UB_22      -0.0786513000
_diffrn_orient_matrix_UB_23      -0.0306953000
_diffrn_orient_matrix_UB_31      -0.0865814000
_diffrn_orient_matrix_UB_32      0.0284897000
_diffrn_orient_matrix_UB_33      -0.0229826000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                22258
_reflns_number_total             25031
_reflns_odcompleteness_completeness 99.98
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 _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 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.709
_refine_diff_density_min         -1.681
_refine_diff_density_rms         0.135
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.126
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     830
_refine_ls_number_reflns         25031
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0793
_refine_ls_R_factor_gt           0.0726
_refine_ls_restrained_S_all      1.126
_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)+(0.0370P)²+54.8779P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1808
_refine_ls_wR_factor_ref         0.1840
_refine_special_details          
;
Data were processed and refined as a 2-component twin.  

 Crystals were of poor quality, twinned and disordered in, apparently,
 multiple components.  The peaks in the diffraction pattern varied in
 width, some appeared to be narrow, others appeared to be broad.  Attempts
 to get better quality crystals were unsuccessful.  Eventually a crystal
 was found that appeared to have minor disorder, and where twinning appeared
 to be relatively easily delat with in the data processing.

 Attempts to process the data as 3-component & 4 component twins did not
 improve the quality of the data.

 Nine reflections were omitted where Iobs >> Icalc, due to incomplete
 processing during TWIN processing
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.5340(14) 0.4660(14)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
3.a Ternary CH refined with riding coordinates:
 C14(H14), C54(H54)
3.b Secondary CH2 refined with riding coordinates:
 C27(H27A,H27B), C28(H28A,H28B), C67(H67A,H67B), C68(H68A,H68B)
3.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C11(H11), C12(H12),
 C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C22(H22), C23(H23), C24(H24),
  C25(H25), C26(H26), C30(H30), C31(H31), C32(H32), C33(H33), C34(H34),
 C36(H36), C37(H37), C38(H38), C39(H39), C40(H40), C42(H42), C43(H43), C44(H44),
  C45(H45), C46(H46), C48(H48), C49(H49), C51(H51), C52(H52), C60(H60),
 C59(H59), C58(H58), C57(H57), C56(H56), C62(H62), C63(H63), C64(H64), C65(H65),
  C66(H66), C70(H70), C71(H71), C72(H72), C73(H73), C74(H74), C76(H76),
 C77(H77), C78(H78), C79(H79), C80(H80)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.72237(3) 0.01946(3) 0.60917(2) 0.02621(13) Uani 1 1 d . . . . .
Cl1 Cl 0.61876(12) 0.12435(13) 0.62424(8) 0.0355(4) Uani 1 1 d . . . . .
Cl2 Cl 0.79553(14) 0.10833(14) 0.55686(9) 0.0410(5) Uani 1 1 d . . . . .
P1 P 0.62243(12) -0.14603(14) 0.64301(9) 0.0330(5) Uani 1 1 d . . . . .
P2 P 0.81225(12) -0.08039(13) 0.58754(9) 0.0304(4) Uani 1 1 d . . . . .
O1 O 0.7568(4) -0.1329(4) 0.7140(3) 0.0405(14) Uani 1 1 d . . . . .
C1 C 0.8054(5) 0.1753(7) 0.8569(4) 0.043(2) Uani 1 1 d . . . . .
C2 C 0.8805(6) 0.1678(8) 0.8874(4) 0.052(3) Uani 1 1 d . . . . .
H2 H 0.9214 0.1262 0.8809 0.063 Uiso 1 1 calc R . . . .
C3 C 0.8947(9) 0.2204(11) 0.9264(5) 0.072(4) Uani 1 1 d . . . . .
H3 H 0.9455 0.2151 0.9464 0.086 Uiso 1 1 calc R . . . .
C4 C 0.8354(9) 0.2804(12) 0.9364(6) 0.087(6) Uani 1 1 d . . . . .
H4 H 0.8437 0.3149 0.9642 0.104 Uiso 1 1 calc R . . . .
C5 C 0.7649(8) 0.2902(10) 0.9063(6) 0.079(5) Uani 1 1 d . . . . .
H5 H 0.7261 0.3338 0.9123 0.095 Uiso 1 1 calc R . . . .
C6 C 0.7485(7) 0.2372(9) 0.8669(5) 0.061(3) Uani 1 1 d . . . . .
H6 H 0.6979 0.2440 0.8470 0.073 Uiso 1 1 calc R . . . .
C7 C 0.7871(6) 0.1153(7) 0.8171(4) 0.041(2) Uani 1 1 d . . . . .
C8 C 0.8201(7) 0.0372(8) 0.8194(4) 0.050(3) Uani 1 1 d . . . . .
H8 H 0.8561 0.0219 0.8466 0.059 Uiso 1 1 calc R . . . .
C9 C 0.8018(6) -0.0180(7) 0.7833(4) 0.044(2) Uani 1 1 d . . . . .
H9 H 0.8266 -0.0706 0.7857 0.053 Uiso 1 1 calc R . . . .
C10 C 0.7477(5) -0.0003(6) 0.7427(3) 0.0329(17) Uani 1 1 d . . . . .
C11 C 0.7179(5) 0.0791(6) 0.7391(4) 0.038(2) Uani 1 1 d . . . . .
H11 H 0.6842 0.0951 0.7111 0.045 Uiso 1 1 calc R . . . .
C12 C 0.7369(5) 0.1354(6) 0.7760(4) 0.041(2) Uani 1 1 d . . . . .
H12 H 0.7150 0.1890 0.7730 0.049 Uiso 1 1 calc R . . . .
C13 C 0.7255(5) -0.0660(5) 0.7069(3) 0.0312(17) Uani 1 1 d . . . . .
C14 C 0.6644(5) -0.0506(5) 0.6645(3) 0.0281(16) Uani 1 1 d . . . . .
H14 H 0.6145 -0.0187 0.6776 0.034 Uiso 1 1 calc R . . . .
C15 C 0.5655(5) -0.1998(6) 0.6909(4) 0.040(2) Uani 1 1 d . . . . .
C16 C 0.4882(5) -0.1664(7) 0.7078(4) 0.046(2) Uani 1 1 d . . . . .
H16 H 0.4663 -0.1177 0.6936 0.055 Uiso 1 1 calc R . . . .
C17 C 0.4439(7) -0.2042(8) 0.7452(5) 0.056(3) Uani 1 1 d . . . . .
H17 H 0.3914 -0.1808 0.7566 0.067 Uiso 1 1 calc R . . . .
C18 C 0.4729(6) -0.2738(8) 0.7662(5) 0.056(3) Uani 1 1 d . . . . .
H18 H 0.4417 -0.2984 0.7924 0.067 Uiso 1 1 calc R . . . .
C19 C 0.5483(7) -0.3088(7) 0.7492(5) 0.055(3) Uani 1 1 d . . . . .
H19 H 0.5678 -0.3589 0.7627 0.066 Uiso 1 1 calc R . . . .
C20 C 0.5959(6) -0.2709(7) 0.7122(5) 0.051(3) Uani 1 1 d . . . . .
H20 H 0.6491 -0.2938 0.7016 0.061 Uiso 1 1 calc R . . . .
C21 C 0.5436(5) -0.1310(6) 0.5941(3) 0.0346(18) Uani 1 1 d . . . . .
C22 C 0.5120(6) -0.2002(7) 0.5697(4) 0.045(2) Uani 1 1 d . . . . .
H22 H 0.5341 -0.2524 0.5779 0.054 Uiso 1 1 calc R . . . .
C23 C 0.4488(8) -0.1921(8) 0.5336(5) 0.054(3) Uani 1 1 d . . . . .
H23 H 0.4278 -0.2389 0.5168 0.065 Uiso 1 1 calc R . . . .
C24 C 0.4158(6) -0.1171(8) 0.5216(4) 0.051(3) Uani 1 1 d . . . . .
H24 H 0.3723 -0.1122 0.4966 0.061 Uiso 1 1 calc R . . . .
C25 C 0.4456(6) -0.0500(7) 0.5455(4) 0.046(2) Uani 1 1 d . . . . .
H25 H 0.4223 0.0017 0.5373 0.055 Uiso 1 1 calc R . . . .
C26 C 0.5109(6) -0.0560(7) 0.5827(4) 0.042(2) Uani 1 1 d . . . . .
H26 H 0.5315 -0.0089 0.5993 0.051 Uiso 1 1 calc R . . . .
C27 C 0.7085(5) -0.2135(5) 0.6224(4) 0.0365(18) Uani 1 1 d . . . . .
H27A H 0.7489 -0.2239 0.6504 0.044 Uiso 1 1 calc R . . . .
H27B H 0.6828 -0.2661 0.6123 0.044 Uiso 1 1 calc R . . . .
C28 C 0.7592(5) -0.1791(5) 0.5794(4) 0.0380(19) Uani 1 1 d . . . . .
H28A H 0.7191 -0.1748 0.5507 0.046 Uiso 1 1 calc R . . . .
H28B H 0.8043 -0.2191 0.5706 0.046 Uiso 1 1 calc R . . . .
C29 C 0.8561(6) -0.0731(6) 0.5254(3) 0.0345(19) Uani 1 1 d . . . . .
C30 C 0.8019(7) -0.0521(7) 0.4864(4) 0.051(3) Uani 1 1 d . . . . .
H30 H 0.7431 -0.0387 0.4925 0.062 Uiso 1 1 calc R . . . .
C31 C 0.8327(11) -0.0506(10) 0.4389(5) 0.076(4) Uani 1 1 d . . . . .
H31 H 0.7964 -0.0341 0.4121 0.091 Uiso 1 1 calc R . . . .
C32 C 0.9189(10) -0.0740(10) 0.4305(5) 0.073(4) Uani 1 1 d . . . . .
H32 H 0.9403 -0.0751 0.3977 0.088 Uiso 1 1 calc R . . . .
C33 C 0.9717(8) -0.0948(8) 0.4685(5) 0.062(4) Uani 1 1 d . . . . .
H33 H 1.0300 -0.1101 0.4625 0.075 Uiso 1 1 calc R . . . .
C34 C 0.9409(6) -0.0939(7) 0.5160(4) 0.045(2) Uani 1 1 d . . . . .
H34 H 0.9785 -0.1078 0.5427 0.054 Uiso 1 1 calc R . . . .
C35 C 0.9032(5) -0.0900(6) 0.6295(4) 0.0370(19) Uani 1 1 d . . . . .
C36 C 0.9313(5) -0.0209(7) 0.6544(4) 0.043(2) Uani 1 1 d . . . . .
H36 H 0.9001 0.0286 0.6512 0.052 Uiso 1 1 calc R . . . .
C37 C 1.0061(6) -0.0248(8) 0.6843(5) 0.054(3) Uani 1 1 d . . . . .
H37 H 1.0261 0.0221 0.7014 0.064 Uiso 1 1 calc R . . . .
C38 C 1.0500(7) -0.0966(8) 0.6888(5) 0.056(3) Uani 1 1 d . . . . .
H38 H 1.1012 -0.0986 0.7086 0.067 Uiso 1 1 calc R . . . .
C39 C 1.0220(8) -0.1654(8) 0.6654(5) 0.065(3) Uani 1 1 d . . . . .
H39 H 1.0526 -0.2149 0.6700 0.078 Uiso 1 1 calc R . . . .
C40 C 0.9488(7) -0.1633(7) 0.6349(5) 0.051(3) Uani 1 1 d . . . . .
H40 H 0.9300 -0.2107 0.6179 0.061 Uiso 1 1 calc R . . . .
Pd2 Pd 0.22772(3) 0.47861(3) 0.39008(2) 0.02722(14) Uani 1 1 d . . . . .
Cl3 Cl 0.12431(12) 0.37267(13) 0.37714(9) 0.0374(5) Uani 1 1 d . . . . .
Cl4 Cl 0.31051(14) 0.39173(14) 0.44062(9) 0.0418(5) Uani 1 1 d . . . . .
P3 P 0.11739(12) 0.64108(14) 0.36916(11) 0.0385(5) Uani 1 1 d . . . . .
P4 P 0.32378(12) 0.57613(14) 0.40771(9) 0.0327(5) Uani 1 1 d . . . . .
O2 O 0.2419(4) 0.6420(4) 0.2920(3) 0.0421(15) Uani 1 1 d . . . . .
C41 C 0.3021(5) 0.3438(7) 0.1419(4) 0.044(2) Uani 1 1 d . . . . .
C42 C 0.2470(6) 0.2813(8) 0.1278(5) 0.059(3) Uani 1 1 d . . . . .
H42 H 0.1955 0.2725 0.1460 0.070 Uiso 1 1 calc R . . . .
C43 C 0.2648(7) 0.2313(9) 0.0879(6) 0.069(4) Uani 1 1 d . . . . .
H43 H 0.2264 0.1885 0.0791 0.082 Uiso 1 1 calc R . . . .
C44 C 0.3385(8) 0.2446(11) 0.0615(5) 0.068(4) Uani 1 1 d . . . . .
H44 H 0.3506 0.2116 0.0336 0.082 Uiso 1 1 calc R . . . .
C45 C 0.3959(8) 0.3057(10) 0.0749(5) 0.065(3) Uani 1 1 d . . . . .
H45 H 0.4478 0.3132 0.0569 0.079 Uiso 1 1 calc R . . . .
C46 C 0.3779(6) 0.3555(8) 0.1143(4) 0.053(3) Uani 1 1 d . . . . .
H46 H 0.4168 0.3980 0.1230 0.064 Uiso 1 1 calc R . . . .
C47 C 0.2799(5) 0.4001(7) 0.1826(4) 0.040(2) Uani 1 1 d . . . . .
C48 C 0.2350(5) 0.3746(6) 0.2243(4) 0.039(2) Uani 1 1 d . . . . .
H48 H 0.2185 0.3192 0.2269 0.047 Uiso 1 1 calc R . . . .
C49 C 0.2137(5) 0.4279(6) 0.2619(4) 0.0353(18) Uani 1 1 d . . . . .
H49 H 0.1836 0.4086 0.2900 0.042 Uiso 1 1 calc R . . . .
C50 C 0.2360(5) 0.5094(6) 0.2587(3) 0.0367(19) Uani 1 1 d . . . . .
C51 C 0.2798(6) 0.5364(7) 0.2169(4) 0.045(2) Uani 1 1 d . . . . .
H51 H 0.2941 0.5922 0.2139 0.054 Uiso 1 1 calc R . . . .
C52 C 0.3027(6) 0.4831(7) 0.1798(4) 0.048(2) Uani 1 1 d . . . . .
H52 H 0.3340 0.5023 0.1521 0.058 Uiso 1 1 calc R . . . .
C53 C 0.2146(5) 0.5722(6) 0.2967(3) 0.0352(19) Uani 1 1 d . . . . .
C54 C 0.1575(4) 0.5518(5) 0.3403(3) 0.0283(17) Uani 1 1 d . . . . .
H54 H 0.1068 0.5197 0.3277 0.034 Uiso 1 1 calc R . . . .
C55 C 0.0665(5) 0.7070(6) 0.3253(5) 0.045(2) Uani 1 1 d . . . . .
C60 C 0.1039(6) 0.7811(6) 0.3116(5) 0.055(3) Uani 1 1 d . . . . .
H60 H 0.1570 0.7979 0.3266 0.067 Uiso 1 1 calc R . . . .
C59 C 0.0645(7) 0.8294(7) 0.2767(5) 0.062(3) Uani 1 1 d . . . . .
H59 H 0.0901 0.8795 0.2674 0.075 Uiso 1 1 calc R . . . .
C58 C -0.0145(8) 0.8042(8) 0.2546(5) 0.064(4) Uani 1 1 d . . . . .
H58 H -0.0415 0.8371 0.2300 0.077 Uiso 1 1 calc R . . . .
C57 C -0.0530(7) 0.7314(9) 0.2686(5) 0.064(4) Uani 1 1 d . . . . .
H57 H -0.1067 0.7149 0.2542 0.077 Uiso 1 1 calc R . . . .
C56 C -0.0115(6) 0.6831(7) 0.3039(5) 0.048(3) Uani 1 1 d . . . . .
H56 H -0.0371 0.6332 0.3135 0.058 Uiso 1 1 calc R . . . .
C61 C 0.0333(5) 0.6192(7) 0.4123(4) 0.043(2) Uani 1 1 d . . . . .
C62 C -0.0021(7) 0.6832(8) 0.4376(5) 0.057(3) Uani 1 1 d . . . . .
H62 H 0.0184 0.7366 0.4316 0.068 Uiso 1 1 calc R . . . .
C63 C -0.0672(8) 0.6712(11) 0.4717(5) 0.068(4) Uani 1 1 d . . . . .
H63 H -0.0893 0.7162 0.4896 0.082 Uiso 1 1 calc R . . . .
C64 C -0.0998(7) 0.5954(9) 0.4800(4) 0.057(3) Uani 1 1 d . . . . .
H64 H -0.1453 0.5872 0.5028 0.069 Uiso 1 1 calc R . . . .
C65 C -0.0650(6) 0.5307(8) 0.4542(5) 0.054(3) Uani 1 1 d . . . . .
H65 H -0.0872 0.4777 0.4597 0.064 Uiso 1 1 calc R . . . .
C66 C 0.0016(6) 0.5412(7) 0.4206(4) 0.043(2) Uani 1 1 d . . . . .
H66 H 0.0252 0.4960 0.4036 0.052 Uiso 1 1 calc R . . . .
C67 C 0.1959(6) 0.6938(6) 0.4089(5) 0.048(2) Uani 1 1 d . . . . .
H67A H 0.1835 0.7527 0.4075 0.058 Uiso 1 1 calc R . . . .
H67B H 0.1872 0.6759 0.4435 0.058 Uiso 1 1 calc R . . . .
C68 C 0.2901(6) 0.6807(6) 0.3958(4) 0.046(2) Uani 1 1 d . . . . .
H68A H 0.3269 0.7180 0.4156 0.056 Uiso 1 1 calc R . . . .
H68B H 0.2986 0.6935 0.3604 0.056 Uiso 1 1 calc R . . . .
C69 C 0.3531(5) 0.5751(6) 0.4723(4) 0.0352(19) Uani 1 1 d . . . . .
C70 C 0.2860(7) 0.5638(8) 0.5059(4) 0.053(3) Uani 1 1 d . . . . .
H70 H 0.2287 0.5549 0.4939 0.063 Uiso 1 1 calc R . . . .
C71 C 0.3015(9) 0.5653(10) 0.5560(5) 0.070(4) Uani 1 1 d . . . . .
H71 H 0.2549 0.5587 0.5784 0.084 Uiso 1 1 calc R . . . .
C72 C 0.3827(9) 0.5762(9) 0.5735(5) 0.065(3) Uani 1 1 d . . . . .
H72 H 0.3930 0.5771 0.6083 0.078 Uiso 1 1 calc R . . . .
C73 C 0.4513(7) 0.5860(7) 0.5414(5) 0.055(3) Uani 1 1 d . . . . .
H73 H 0.5084 0.5928 0.5543 0.066 Uiso 1 1 calc R . . . .
C74 C 0.4376(5) 0.5861(6) 0.4909(4) 0.040(2) Uani 1 1 d . . . . .
H74 H 0.4847 0.5935 0.4690 0.049 Uiso 1 1 calc R . . . .
C75 C 0.4212(6) 0.5703(8) 0.3716(4) 0.050(3) Uani 1 1 d . . . . .
C76 C 0.4387(6) 0.5030(8) 0.3432(4) 0.050(3) Uani 1 1 d . . . . .
H76 H 0.3997 0.4584 0.3429 0.060 Uiso 1 1 calc R . . . .
C77 C 0.5146(7) 0.5002(10) 0.3142(5) 0.066(4) Uani 1 1 d . . . . .
H77 H 0.5256 0.4546 0.2938 0.079 Uiso 1 1 calc R . . . .
C78 C 0.5713(8) 0.5628(11) 0.3159(5) 0.073(4) Uani 1 1 d . . . . .
H78 H 0.6225 0.5602 0.2967 0.088 Uiso 1 1 calc R . . . .
C79 C 0.5569(8) 0.6285(10) 0.3440(5) 0.068(4) Uani 1 1 d . . . . .
H79 H 0.5984 0.6710 0.3450 0.081 Uiso 1 1 calc R . . . .
C80 C 0.4806(7) 0.6350(9) 0.3722(4) 0.063(4) Uani 1 1 d . . . . .
H80 H 0.4696 0.6824 0.3912 0.076 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 2.392(2) . ?
Pd1 Cl2 2.335(2) . ?
Pd1 P2 2.234(2) . ?
Pd1 C14 2.097(8) . ?
P1 C14 1.794(9) . ?
P1 C15 1.805(10) . ?
P1 C21 1.803(9) . ?
P1 C27 1.824(9) . ?
P2 C28 1.834(9) . ?
P2 C29 1.821(9) . ?
P2 C35 1.802(9) . ?
O1 C13 1.217(11) . ?
C1 C2 1.420(14) . ?
C1 C6 1.375(16) . ?
C1 C7 1.487(14) . ?
C2 H2 0.9500 . ?
C2 C3 1.380(18) . ?
C3 H3 0.9500 . ?
C3 C4 1.38(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.36(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.398(17) . ?
C6 H6 0.9500 . ?
C7 C8 1.385(16) . ?
C7 C12 1.387(14) . ?
C8 H8 0.9500 . ?
C8 C9 1.362(15) . ?
C9 H9 0.9500 . ?
C9 C10 1.401(12) . ?
C10 C11 1.390(13) . ?
C10 C13 1.489(13) . ?
C11 H11 0.9500 . ?
C11 C12 1.391(14) . ?
C12 H12 0.9500 . ?
C13 C14 1.499(11) . ?
C14 H14 1.0000 . ?
C15 C16 1.395(13) . ?
C15 C20 1.385(13) . ?
C16 H16 0.9500 . ?
C16 C17 1.375(14) . ?
C17 H17 0.9500 . ?
C17 C18 1.355(17) . ?
C18 H18 0.9500 . ?
C18 C19 1.382(17) . ?
C19 H19 0.9500 . ?
C19 C20 1.394(15) . ?
C20 H20 0.9500 . ?
C21 C22 1.403(14) . ?
C21 C26 1.369(15) . ?
C22 H22 0.9500 . ?
C22 C23 1.378(16) . ?
C23 H23 0.9500 . ?
C23 C24 1.375(18) . ?
C24 H24 0.9500 . ?
C24 C25 1.359(16) . ?
C25 H25 0.9500 . ?
C25 C26 1.418(14) . ?
C26 H26 0.9500 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.516(12) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.381(15) . ?
C29 C34 1.379(14) . ?
C30 H30 0.9500 . ?
C30 C31 1.375(18) . ?
C31 H31 0.9500 . ?
C31 C32 1.41(2) . ?
C32 H32 0.9500 . ?
C32 C33 1.35(2) . ?
C33 H33 0.9500 . ?
C33 C34 1.372(16) . ?
C34 H34 0.9500 . ?
C35 C36 1.391(15) . ?
C35 C40 1.404(14) . ?
C36 H36 0.9500 . ?
C36 C37 1.403(14) . ?
C37 H37 0.9500 . ?
C37 C38 1.367(17) . ?
C38 H38 0.9500 . ?
C38 C39 1.366(18) . ?
C39 H39 0.9500 . ?
C39 C40 1.391(16) . ?
C40 H40 0.9500 . ?
Pd2 Cl3 2.388(2) . ?
Pd2 Cl4 2.347(2) . ?
Pd2 P4 2.234(2) . ?
Pd2 C54 2.099(8) . ?
P3 C54 1.780(8) . ?
P3 C55 1.784(11) . ?
P3 C61 1.791(11) . ?
P3 C67 1.830(10) . ?
P4 C68 1.827(10) . ?
P4 C69 1.798(11) . ?
P4 C75 1.803(11) . ?
O2 C53 1.232(12) . ?
C41 C42 1.386(15) . ?
C41 C46 1.407(14) . ?
C41 C47 1.483(14) . ?
C42 H42 0.9500 . ?
C42 C43 1.385(17) . ?
C43 H43 0.9500 . ?
C43 C44 1.37(2) . ?
C44 H44 0.9500 . ?
C44 C45 1.39(2) . ?
C45 H45 0.9500 . ?
C45 C46 1.375(18) . ?
C46 H46 0.9500 . ?
C47 C48 1.393(14) . ?
C47 C52 1.413(15) . ?
C48 H48 0.9500 . ?
C48 C49 1.385(13) . ?
C49 H49 0.9500 . ?
C49 C50 1.389(13) . ?
C50 C51 1.396(13) . ?
C50 C53 1.498(14) . ?
C51 H51 0.9500 . ?
C51 C52 1.382(15) . ?
C52 H52 0.9500 . ?
C53 C54 1.517(12) . ?
C54 H54 1.0000 . ?
C55 C60 1.402(14) . ?
C55 C56 1.387(14) . ?
C60 H60 0.9500 . ?
C60 C59 1.372(18) . ?
C59 H59 0.9500 . ?
C59 C58 1.41(2) . ?
C58 H58 0.9500 . ?
C58 C57 1.392(19) . ?
C57 H57 0.9500 . ?
C57 C56 1.394(16) . ?
C56 H56 0.9500 . ?
C61 C62 1.373(15) . ?
C61 C66 1.394(16) . ?
C62 H62 0.9500 . ?
C62 C63 1.384(19) . ?
C63 H63 0.9500 . ?
C63 C64 1.37(2) . ?
C64 H64 0.9500 . ?
C64 C65 1.384(17) . ?
C65 H65 0.9500 . ?
C65 C66 1.390(15) . ?
C66 H66 0.9500 . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C67 C68 1.516(14) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C69 C70 1.397(14) . ?
C69 C74 1.405(12) . ?
C70 H70 0.9500 . ?
C70 C71 1.373(18) . ?
C71 H71 0.9500 . ?
C71 C72 1.35(2) . ?
C72 H72 0.9500 . ?
C72 C73 1.387(19) . ?
C73 H73 0.9500 . ?
C73 C74 1.380(17) . ?
C74 H74 0.9500 . ?
C75 C76 1.377(17) . ?
C75 C80 1.406(15) . ?
C76 H76 0.9500 . ?
C76 C77 1.416(15) . ?
C77 H77 0.9500 . ?
C77 C78 1.35(2) . ?
C78 H78 0.9500 . ?
C78 C79 1.34(2) . ?
C79 H79 0.9500 . ?
C79 C80 1.413(17) . ?
C80 H80 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl2 Pd1 Cl1 88.76(8) . . ?
P2 Pd1 Cl1 174.06(9) . . ?
P2 Pd1 Cl2 89.88(8) . . ?
C14 Pd1 Cl1 89.2(2) . . ?
C14 Pd1 Cl2 171.8(2) . . ?
C14 Pd1 P2 93.0(2) . . ?
C14 P1 C15 112.0(4) . . ?
C14 P1 C21 110.8(4) . . ?
C14 P1 C27 111.8(4) . . ?
C15 P1 C27 106.4(4) . . ?
C21 P1 C15 105.3(4) . . ?
C21 P1 C27 110.3(4) . . ?
C28 P2 Pd1 114.0(3) . . ?
C29 P2 Pd1 115.5(3) . . ?
C29 P2 C28 96.8(4) . . ?
C35 P2 Pd1 112.4(3) . . ?
C35 P2 C28 109.9(5) . . ?
C35 P2 C29 107.0(4) . . ?
C2 C1 C7 120.6(10) . . ?
C6 C1 C2 118.0(10) . . ?
C6 C1 C7 121.3(9) . . ?
C1 C2 H2 119.6 . . ?
C3 C2 C1 120.7(12) . . ?
C3 C2 H2 119.6 . . ?
C2 C3 H3 120.0 . . ?
C4 C3 C2 120.0(12) . . ?
C4 C3 H3 120.0 . . ?
C3 C4 H4 120.1 . . ?
C5 C4 C3 119.9(13) . . ?
C5 C4 H4 120.1 . . ?
C4 C5 H5 119.4 . . ?
C4 C5 C6 121.2(14) . . ?
C6 C5 H5 119.4 . . ?
C1 C6 C5 120.1(12) . . ?
C1 C6 H6 120.0 . . ?
C5 C6 H6 120.0 . . ?
C8 C7 C1 121.2(9) . . ?
C8 C7 C12 117.4(10) . . ?
C12 C7 C1 121.4(10) . . ?
C7 C8 H8 119.5 . . ?
C9 C8 C7 120.9(9) . . ?
C9 C8 H8 119.5 . . ?
C8 C9 H9 118.7 . . ?
C8 C9 C10 122.7(10) . . ?
C10 C9 H9 118.7 . . ?
C9 C10 C13 119.2(9) . . ?
C11 C10 C9 116.4(9) . . ?
C11 C10 C13 124.4(8) . . ?
C10 C11 H11 119.7 . . ?
C10 C11 C12 120.6(9) . . ?
C12 C11 H11 119.7 . . ?
C7 C12 C11 121.8(10) . . ?
C7 C12 H12 119.1 . . ?
C11 C12 H12 119.1 . . ?
O1 C13 C10 117.9(8) . . ?
O1 C13 C14 121.3(8) . . ?
C10 C13 C14 120.8(7) . . ?
Pd1 C14 H14 107.4 . . ?
P1 C14 Pd1 114.0(4) . . ?
P1 C14 H14 107.4 . . ?
C13 C14 Pd1 111.6(5) . . ?
C13 C14 P1 108.7(6) . . ?
C13 C14 H14 107.4 . . ?
C16 C15 P1 117.8(7) . . ?
C20 C15 P1 123.2(8) . . ?
C20 C15 C16 119.0(10) . . ?
C15 C16 H16 120.1 . . ?
C17 C16 C15 119.7(10) . . ?
C17 C16 H16 120.1 . . ?
C16 C17 H17 119.1 . . ?
C18 C17 C16 121.8(11) . . ?
C18 C17 H17 119.1 . . ?
C17 C18 H18 120.3 . . ?
C17 C18 C19 119.4(10) . . ?
C19 C18 H18 120.3 . . ?
C18 C19 H19 119.9 . . ?
C18 C19 C20 120.2(10) . . ?
C20 C19 H19 119.9 . . ?
C15 C20 C19 119.9(10) . . ?
C15 C20 H20 120.1 . . ?
C19 C20 H20 120.1 . . ?
C22 C21 P1 117.5(8) . . ?
C26 C21 P1 122.2(7) . . ?
C26 C21 C22 120.1(9) . . ?
C21 C22 H22 120.2 . . ?
C23 C22 C21 119.6(11) . . ?
C23 C22 H22 120.2 . . ?
C22 C23 H23 119.6 . . ?
C24 C23 C22 120.8(11) . . ?
C24 C23 H23 119.6 . . ?
C23 C24 H24 120.1 . . ?
C25 C24 C23 119.7(10) . . ?
C25 C24 H24 120.1 . . ?
C24 C25 H25 119.5 . . ?
C24 C25 C26 121.0(11) . . ?
C26 C25 H25 119.5 . . ?
C21 C26 C25 118.7(10) . . ?
C21 C26 H26 120.7 . . ?
C25 C26 H26 120.7 . . ?
P1 C27 H27A 109.0 . . ?
P1 C27 H27B 109.0 . . ?
H27A C27 H27B 107.8 . . ?
C28 C27 P1 112.9(6) . . ?
C28 C27 H27A 109.0 . . ?
C28 C27 H27B 109.0 . . ?
P2 C28 H28A 107.8 . . ?
P2 C28 H28B 107.8 . . ?
C27 C28 P2 118.2(6) . . ?
C27 C28 H28A 107.8 . . ?
C27 C28 H28B 107.8 . . ?
H28A C28 H28B 107.1 . . ?
C30 C29 P2 119.5(7) . . ?
C34 C29 P2 121.1(8) . . ?
C34 C29 C30 119.3(10) . . ?
C29 C30 H30 119.8 . . ?
C31 C30 C29 120.3(12) . . ?
C31 C30 H30 119.8 . . ?
C30 C31 H31 120.6 . . ?
C30 C31 C32 118.8(14) . . ?
C32 C31 H31 120.6 . . ?
C31 C32 H32 119.6 . . ?
C33 C32 C31 120.8(12) . . ?
C33 C32 H32 119.6 . . ?
C32 C33 H33 120.1 . . ?
C32 C33 C34 119.8(12) . . ?
C34 C33 H33 120.1 . . ?
C29 C34 H34 119.6 . . ?
C33 C34 C29 120.9(12) . . ?
C33 C34 H34 119.6 . . ?
C36 C35 P2 118.0(7) . . ?
C36 C35 C40 120.1(9) . . ?
C40 C35 P2 121.8(8) . . ?
C35 C36 H36 120.3 . . ?
C35 C36 C37 119.4(10) . . ?
C37 C36 H36 120.3 . . ?
C36 C37 H37 120.2 . . ?
C38 C37 C36 119.6(12) . . ?
C38 C37 H37 120.2 . . ?
C37 C38 H38 119.2 . . ?
C39 C38 C37 121.5(10) . . ?
C39 C38 H38 119.2 . . ?
C38 C39 H39 119.8 . . ?
C38 C39 C40 120.3(11) . . ?
C40 C39 H39 119.8 . . ?
C35 C40 H40 120.5 . . ?
C39 C40 C35 119.1(11) . . ?
C39 C40 H40 120.5 . . ?
Cl4 Pd2 Cl3 89.88(8) . . ?
P4 Pd2 Cl3 176.10(9) . . ?
P4 Pd2 Cl4 87.65(8) . . ?
C54 Pd2 Cl3 89.2(2) . . ?
C54 Pd2 Cl4 175.7(2) . . ?
C54 Pd2 P4 93.5(2) . . ?
C54 P3 C55 111.4(5) . . ?
C54 P3 C61 112.2(5) . . ?
C54 P3 C67 114.8(4) . . ?
C55 P3 C61 103.8(4) . . ?
C55 P3 C67 112.6(5) . . ?
C61 P3 C67 101.1(5) . . ?
C68 P4 Pd2 117.0(3) . . ?
C69 P4 Pd2 111.1(3) . . ?
C69 P4 C68 104.3(5) . . ?
C69 P4 C75 108.8(4) . . ?
C75 P4 Pd2 113.6(4) . . ?
C75 P4 C68 101.1(6) . . ?
C42 C41 C46 117.9(10) . . ?
C42 C41 C47 121.6(9) . . ?
C46 C41 C47 120.4(10) . . ?
C41 C42 H42 119.0 . . ?
C43 C42 C41 122.0(11) . . ?
C43 C42 H42 119.0 . . ?
C42 C43 H43 120.6 . . ?
C44 C43 C42 118.9(13) . . ?
C44 C43 H43 120.6 . . ?
C43 C44 H44 119.6 . . ?
C43 C44 C45 120.8(13) . . ?
C45 C44 H44 119.6 . . ?
C44 C45 H45 119.9 . . ?
C46 C45 C44 120.1(11) . . ?
C46 C45 H45 119.9 . . ?
C41 C46 H46 119.9 . . ?
C45 C46 C41 120.3(11) . . ?
C45 C46 H46 119.9 . . ?
C48 C47 C41 122.1(10) . . ?
C48 C47 C52 117.6(9) . . ?
C52 C47 C41 120.3(10) . . ?
C47 C48 H48 119.2 . . ?
C49 C48 C47 121.7(9) . . ?
C49 C48 H48 119.2 . . ?
C48 C49 H49 119.8 . . ?
C48 C49 C50 120.4(9) . . ?
C50 C49 H49 119.8 . . ?
C49 C50 C51 118.8(9) . . ?
C49 C50 C53 124.6(8) . . ?
C51 C50 C53 116.6(9) . . ?
C50 C51 H51 119.5 . . ?
C52 C51 C50 120.9(10) . . ?
C52 C51 H51 119.5 . . ?
C47 C52 H52 119.7 . . ?
C51 C52 C47 120.6(9) . . ?
C51 C52 H52 119.7 . . ?
O2 C53 C50 119.8(8) . . ?
O2 C53 C54 119.2(8) . . ?
C50 C53 C54 120.9(8) . . ?
Pd2 C54 H54 108.1 . . ?
P3 C54 Pd2 111.9(4) . . ?
P3 C54 H54 108.1 . . ?
C53 C54 Pd2 109.0(5) . . ?
C53 C54 P3 111.4(6) . . ?
C53 C54 H54 108.1 . . ?
C60 C55 P3 121.8(8) . . ?
C56 C55 P3 118.5(8) . . ?
C56 C55 C60 119.7(10) . . ?
C55 C60 H60 119.8 . . ?
C59 C60 C55 120.4(11) . . ?
C59 C60 H60 119.8 . . ?
C60 C59 H59 120.2 . . ?
C60 C59 C58 119.6(11) . . ?
C58 C59 H59 120.2 . . ?
C59 C58 H58 119.8 . . ?
C57 C58 C59 120.5(12) . . ?
C57 C58 H58 119.8 . . ?
C58 C57 H57 120.5 . . ?
C58 C57 C56 118.9(11) . . ?
C56 C57 H57 120.5 . . ?
C55 C56 C57 120.9(11) . . ?
C55 C56 H56 119.5 . . ?
C57 C56 H56 119.5 . . ?
C62 C61 P3 117.7(10) . . ?
C62 C61 C66 119.1(10) . . ?
C66 C61 P3 123.2(7) . . ?
C61 C62 H62 119.4 . . ?
C61 C62 C63 121.2(13) . . ?
C63 C62 H62 119.4 . . ?
C62 C63 H63 119.7 . . ?
C64 C63 C62 120.6(12) . . ?
C64 C63 H63 119.7 . . ?
C63 C64 H64 120.8 . . ?
C63 C64 C65 118.5(11) . . ?
C65 C64 H64 120.8 . . ?
C64 C65 H65 119.1 . . ?
C64 C65 C66 121.8(13) . . ?
C66 C65 H65 119.1 . . ?
C61 C66 H66 120.6 . . ?
C65 C66 C61 118.8(10) . . ?
C65 C66 H66 120.6 . . ?
P3 C67 H67A 108.5 . . ?
P3 C67 H67B 108.5 . . ?
H67A C67 H67B 107.5 . . ?
C68 C67 P3 115.2(8) . . ?
C68 C67 H67A 108.5 . . ?
C68 C67 H67B 108.5 . . ?
P4 C68 H68A 109.3 . . ?
P4 C68 H68B 109.3 . . ?
C67 C68 P4 111.4(7) . . ?
C67 C68 H68A 109.3 . . ?
C67 C68 H68B 109.3 . . ?
H68A C68 H68B 108.0 . . ?
C70 C69 P4 116.9(7) . . ?
C70 C69 C74 118.4(10) . . ?
C74 C69 P4 124.6(8) . . ?
C69 C70 H70 119.4 . . ?
C71 C70 C69 121.1(10) . . ?
C71 C70 H70 119.4 . . ?
C70 C71 H71 120.0 . . ?
C72 C71 C70 120.0(12) . . ?
C72 C71 H71 120.0 . . ?
C71 C72 H72 119.7 . . ?
C71 C72 C73 120.7(12) . . ?
C73 C72 H72 119.7 . . ?
C72 C73 H73 119.7 . . ?
C74 C73 C72 120.7(10) . . ?
C74 C73 H73 119.7 . . ?
C69 C74 H74 120.5 . . ?
C73 C74 C69 119.0(10) . . ?
C73 C74 H74 120.5 . . ?
C76 C75 P4 121.0(8) . . ?
C76 C75 C80 119.0(10) . . ?
C80 C75 P4 120.0(10) . . ?
C75 C76 H76 119.9 . . ?
C75 C76 C77 120.2(12) . . ?
C77 C76 H76 119.9 . . ?
C76 C77 H77 120.1 . . ?
C78 C77 C76 119.8(14) . . ?
C78 C77 H77 120.1 . . ?
C77 C78 H78 119.3 . . ?
C79 C78 C77 121.4(12) . . ?
C79 C78 H78 119.3 . . ?
C78 C79 H79 119.6 . . ?
C78 C79 C80 120.7(12) . . ?
C80 C79 H79 119.6 . . ?
C75 C80 C79 118.8(13) . . ?
C75 C80 H80 120.6 . . ?
C79 C80 H80 120.6 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C26 H26 Cl1 0.95 2.66 3.581(11) 163.9 .
C27 H27A O1 0.99 2.28 2.900(12) 119.3 .
C27 H27B Cl4 0.99 2.52 3.406(9) 148.9 3_656
C40 H40 Cl3 0.95 2.80 3.644(12) 148.3 3_656
C66 H66 Cl3 0.95 2.65 3.567(10) 163.3 .
C67 H67A Cl2 0.99 2.50 3.391(10) 149.1 3_666
C68 H68A Cl1 0.99 2.94 3.551(10) 121.0 3_666
C68 H68B O2 0.99 2.21 2.965(14) 132.3 .

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 P2 C28 C27 -56.5(8) . . . . ?
Pd1 P2 C29 C30 -43.6(9) . . . . ?
Pd1 P2 C29 C34 141.2(8) . . . . ?
Pd1 P2 C35 C36 -28.4(8) . . . . ?
Pd1 P2 C35 C40 155.9(8) . . . . ?
P1 C15 C16 C17 -178.4(10) . . . . ?
P1 C15 C20 C19 179.8(9) . . . . ?
P1 C21 C22 C23 177.1(8) . . . . ?
P1 C21 C26 C25 -176.6(7) . . . . ?
P1 C27 C28 P2 57.5(9) . . . . ?
P2 C29 C30 C31 -176.4(10) . . . . ?
P2 C29 C34 C33 174.6(9) . . . . ?
P2 C35 C36 C37 -174.9(8) . . . . ?
P2 C35 C40 C39 175.7(10) . . . . ?
O1 C13 C14 Pd1 -108.1(8) . . . . ?
O1 C13 C14 P1 18.5(9) . . . . ?
C1 C2 C3 C4 1(2) . . . . ?
C1 C7 C8 C9 178.7(10) . . . . ?
C1 C7 C12 C11 -178.5(9) . . . . ?
C2 C1 C6 C5 -0.5(19) . . . . ?
C2 C1 C7 C8 24.7(15) . . . . ?
C2 C1 C7 C12 -154.9(10) . . . . ?
C2 C3 C4 C5 -3(2) . . . . ?
C3 C4 C5 C6 4(2) . . . . ?
C4 C5 C6 C1 -2(2) . . . . ?
C6 C1 C2 C3 1.2(18) . . . . ?
C6 C1 C7 C8 -152.2(12) . . . . ?
C6 C1 C7 C12 28.2(16) . . . . ?
C7 C1 C2 C3 -175.8(12) . . . . ?
C7 C1 C6 C5 176.5(12) . . . . ?
C7 C8 C9 C10 -1.5(17) . . . . ?
C8 C7 C12 C11 1.9(15) . . . . ?
C8 C9 C10 C11 4.4(14) . . . . ?
C8 C9 C10 C13 -175.4(9) . . . . ?
C9 C10 C11 C12 -4.2(13) . . . . ?
C9 C10 C13 O1 -1.1(12) . . . . ?
C9 C10 C13 C14 176.9(8) . . . . ?
C10 C11 C12 C7 1.1(14) . . . . ?
C10 C13 C14 Pd1 73.9(8) . . . . ?
C10 C13 C14 P1 -159.5(6) . . . . ?
C11 C10 C13 O1 179.1(8) . . . . ?
C11 C10 C13 C14 -2.9(12) . . . . ?
C12 C7 C8 C9 -1.7(16) . . . . ?
C13 C10 C11 C12 175.6(8) . . . . ?
C14 P1 C15 C16 67.1(9) . . . . ?
C14 P1 C15 C20 -111.4(10) . . . . ?
C14 P1 C21 C22 173.0(7) . . . . ?
C14 P1 C21 C26 -11.0(9) . . . . ?
C14 P1 C27 C28 -61.2(8) . . . . ?
C15 P1 C14 Pd1 -175.2(4) . . . . ?
C15 P1 C14 C13 59.6(6) . . . . ?
C15 P1 C21 C22 -65.7(8) . . . . ?
C15 P1 C21 C26 110.3(8) . . . . ?
C15 P1 C27 C28 176.2(6) . . . . ?
C15 C16 C17 C18 -0.3(19) . . . . ?
C16 C15 C20 C19 1.3(17) . . . . ?
C16 C17 C18 C19 -1(2) . . . . ?
C17 C18 C19 C20 2.7(19) . . . . ?
C18 C19 C20 C15 -2.8(19) . . . . ?
C20 C15 C16 C17 0.2(17) . . . . ?
C21 P1 C14 Pd1 -58.0(5) . . . . ?
C21 P1 C14 C13 176.8(5) . . . . ?
C21 P1 C15 C16 -53.4(9) . . . . ?
C21 P1 C15 C20 128.1(10) . . . . ?
C21 P1 C27 C28 62.5(7) . . . . ?
C21 C22 C23 C24 -0.6(17) . . . . ?
C22 C21 C26 C25 -0.6(14) . . . . ?
C22 C23 C24 C25 -0.1(17) . . . . ?
C23 C24 C25 C26 0.4(16) . . . . ?
C24 C25 C26 C21 0.0(15) . . . . ?
C26 C21 C22 C23 0.9(15) . . . . ?
C27 P1 C14 Pd1 65.5(5) . . . . ?
C27 P1 C14 C13 -59.7(6) . . . . ?
C27 P1 C15 C16 -170.5(8) . . . . ?
C27 P1 C15 C20 11.0(11) . . . . ?
C27 P1 C21 C22 48.6(8) . . . . ?
C27 P1 C21 C26 -135.3(8) . . . . ?
C28 P2 C29 C30 77.1(9) . . . . ?
C28 P2 C29 C34 -98.1(9) . . . . ?
C28 P2 C35 C36 -156.6(7) . . . . ?
C28 P2 C35 C40 27.7(10) . . . . ?
C29 P2 C28 C27 -178.3(7) . . . . ?
C29 P2 C35 C36 99.4(8) . . . . ?
C29 P2 C35 C40 -76.3(9) . . . . ?
C29 C30 C31 C32 3(2) . . . . ?
C30 C29 C34 C33 -0.7(16) . . . . ?
C30 C31 C32 C33 -2(2) . . . . ?
C31 C32 C33 C34 1(2) . . . . ?
C32 C33 C34 C29 1.0(19) . . . . ?
C34 C29 C30 C31 -1.1(18) . . . . ?
C35 P2 C28 C27 70.8(8) . . . . ?
C35 P2 C29 C30 -169.6(9) . . . . ?
C35 P2 C29 C34 15.2(10) . . . . ?
C35 C36 C37 C38 -0.3(17) . . . . ?
C36 C35 C40 C39 0.1(17) . . . . ?
C36 C37 C38 C39 -1(2) . . . . ?
C37 C38 C39 C40 2(2) . . . . ?
C38 C39 C40 C35 -2(2) . . . . ?
C40 C35 C36 C37 0.8(15) . . . . ?
Pd2 P4 C68 C67 38.4(9) . . . . ?
Pd2 P4 C69 C70 -42.5(9) . . . . ?
Pd2 P4 C69 C74 138.7(8) . . . . ?
Pd2 P4 C75 C76 -11.0(11) . . . . ?
Pd2 P4 C75 C80 168.8(9) . . . . ?
P3 C55 C60 C59 178.1(9) . . . . ?
P3 C55 C56 C57 -178.4(10) . . . . ?
P3 C61 C62 C63 -179.8(9) . . . . ?
P3 C61 C66 C65 -178.8(8) . . . . ?
P3 C67 C68 P4 -68.0(10) . . . . ?
P4 C69 C70 C71 -177.4(11) . . . . ?
P4 C69 C74 C73 178.4(8) . . . . ?
P4 C75 C76 C77 178.6(10) . . . . ?
P4 C75 C80 C79 179.3(10) . . . . ?
O2 C53 C54 Pd2 -109.0(8) . . . . ?
O2 C53 C54 P3 14.9(9) . . . . ?
C41 C42 C43 C44 -1(2) . . . . ?
C41 C47 C48 C49 -179.2(8) . . . . ?
C41 C47 C52 C51 177.9(9) . . . . ?
C42 C41 C46 C45 -0.3(18) . . . . ?
C42 C41 C47 C48 35.2(15) . . . . ?
C42 C41 C47 C52 -143.5(11) . . . . ?
C42 C43 C44 C45 2(2) . . . . ?
C43 C44 C45 C46 -2(2) . . . . ?
C44 C45 C46 C41 1(2) . . . . ?
C46 C41 C42 C43 0.0(19) . . . . ?
C46 C41 C47 C48 -148.7(10) . . . . ?
C46 C41 C47 C52 32.7(15) . . . . ?
C47 C41 C42 C43 176.3(12) . . . . ?
C47 C41 C46 C45 -176.6(12) . . . . ?
C47 C48 C49 C50 0.8(14) . . . . ?
C48 C47 C52 C51 -0.7(14) . . . . ?
C48 C49 C50 C51 0.3(13) . . . . ?
C48 C49 C50 C53 178.8(8) . . . . ?
C49 C50 C51 C52 -1.6(14) . . . . ?
C49 C50 C53 O2 175.5(8) . . . . ?
C49 C50 C53 C54 -6.3(13) . . . . ?
C50 C51 C52 C47 1.8(16) . . . . ?
C50 C53 C54 Pd2 72.8(8) . . . . ?
C50 C53 C54 P3 -163.2(6) . . . . ?
C51 C50 C53 O2 -5.9(12) . . . . ?
C51 C50 C53 C54 172.2(8) . . . . ?
C52 C47 C48 C49 -0.6(14) . . . . ?
C53 C50 C51 C52 179.8(9) . . . . ?
C54 P3 C55 C60 -109.6(10) . . . . ?
C54 P3 C55 C56 69.5(9) . . . . ?
C54 P3 C61 C62 179.0(8) . . . . ?
C54 P3 C61 C66 -2.1(10) . . . . ?
C54 P3 C67 C68 26.1(11) . . . . ?
C55 P3 C54 Pd2 174.6(4) . . . . ?
C55 P3 C54 C53 52.4(6) . . . . ?
C55 P3 C61 C62 -60.6(9) . . . . ?
C55 P3 C61 C66 118.3(9) . . . . ?
C55 P3 C67 C68 -102.8(9) . . . . ?
C55 C60 C59 C58 0.1(18) . . . . ?
C60 C55 C56 C57 0.7(18) . . . . ?
C60 C59 C58 C57 1.0(19) . . . . ?
C59 C58 C57 C56 -1(2) . . . . ?
C58 C57 C56 C55 0.4(19) . . . . ?
C56 C55 C60 C59 -1.0(17) . . . . ?
C61 P3 C54 Pd2 -69.5(5) . . . . ?
C61 P3 C54 C53 168.2(5) . . . . ?
C61 P3 C55 C60 129.5(10) . . . . ?
C61 P3 C55 C56 -51.4(10) . . . . ?
C61 P3 C67 C68 147.0(9) . . . . ?
C61 C62 C63 C64 -2.1(18) . . . . ?
C62 C61 C66 C65 0.1(15) . . . . ?
C62 C63 C64 C65 1.4(18) . . . . ?
C63 C64 C65 C66 0.0(17) . . . . ?
C64 C65 C66 C61 -0.7(16) . . . . ?
C66 C61 C62 C63 1.3(16) . . . . ?
C67 P3 C54 Pd2 45.2(6) . . . . ?
C67 P3 C54 C53 -77.1(7) . . . . ?
C67 P3 C55 C60 21.0(11) . . . . ?
C67 P3 C55 C56 -159.9(9) . . . . ?
C67 P3 C61 C62 56.3(9) . . . . ?
C67 P3 C61 C66 -124.8(9) . . . . ?
C68 P4 C69 C70 84.5(9) . . . . ?
C68 P4 C69 C74 -94.4(9) . . . . ?
C68 P4 C75 C76 -137.3(10) . . . . ?
C68 P4 C75 C80 42.5(11) . . . . ?
C69 P4 C68 C67 -84.7(8) . . . . ?
C69 P4 C75 C76 113.2(10) . . . . ?
C69 P4 C75 C80 -67.0(11) . . . . ?
C69 C70 C71 C72 -1(2) . . . . ?
C70 C69 C74 C73 -0.5(16) . . . . ?
C70 C71 C72 C73 0(2) . . . . ?
C71 C72 C73 C74 1(2) . . . . ?
C72 C73 C74 C69 -0.7(18) . . . . ?
C74 C69 C70 C71 1.5(19) . . . . ?
C75 P4 C68 C67 162.4(8) . . . . ?
C75 P4 C69 C70 -168.3(9) . . . . ?
C75 P4 C69 C74 12.9(11) . . . . ?
C75 C76 C77 C78 2(2) . . . . ?
C76 C75 C80 C79 -0.9(19) . . . . ?
C76 C77 C78 C79 -1(2) . . . . ?
C77 C78 C79 C80 -1(2) . . . . ?
C78 C79 C80 C75 2(2) . . . . ?
C80 C75 C76 C77 -1.2(18) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_exptl_crystal_mounting_method mounted
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.728
_oxdiff_exptl_absorpt_empirical_full_min 0.460
_oxdiff_twin_integration_method  simultaneous
_oxdiff_twin_items               2
_rwg_local_checkcif_report       
;
PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) Range 3.1 Ratio

    Some of the C atoms in the phenyl rings have larger Ueq due to free
    movement

PLAT234_ALERT_4_C Large Hirshfeld Difference C63 -- C64 .. 0.16 Ang.

    Atome were correctly assigned

PLAT342_ALERT_3_C Low Bond Precision on C-C Bonds ............. 0.01614 Ang.

    Disorder, twinning & presence of heavy atoms

PLAT906_ALERT_3_C Large K value in the Analysis of Variance .... 4.457 Check

    Disorder & twinning

PLAT918_ALERT_3_C Reflection(s) with I(obs) much Smaller I(calc) . 1 Check

    Disorder and twinning; reflection was retained in data set

PLAT083_ALERT_2_G SHELXL Second Parameter in WGHT Unusually Large 54.88 Why ?

   See PLAT906_ALERT_3_C above

PLAT793_ALERT_4_G The Model has Chirality at C14 (Centro SPGR) R Verify
PLAT793_ALERT_4_G The Model has Chirality at C54 (Centro SPGR) R Verify

    Correct

PLAT870_ALERT_4_G ALERTS Related to Twinning Effects Suppressed .. ! Info

    The data was processed as a TWIN & refined using HKLF 5 data

PLAT910_ALERT_3_G Missing No. of FCF Reflection(s) Below Th(Min) ... 1 Report

    Reflection behind beam stop

PLAT912_ALERT_4_G Missing No. of FCF Reflections Above STh/L= 0.600 90 Note

    Reflections were in detector rejection region and 9 reflections were
    omitted where Iobs >> Icalc, due to incomplete processing during
    TWIN processing

PLAT931_ALERT_5_G Found Twin Law ( )[ 0 0 1] Estimated BASF 0.32 Check

    The data was processed as a TWIN & refined using HKLF 5 data
;
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.5340(14)
2 0.4660(14)

_twin_special_details            
;
Component 2 rotated by 179.9820° 
 around [-0.00 0.00 1.00] (reciprocal) or [0.02 -0.00 1.00] (direct)
;
