# 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 2018

####################################################################### 
# 
# 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_rwg2017_15bgau
_database_code_depnum_ccdc_archive 'CCDC 1559667'
_audit_update_record             
;
2017-07-01 deposited with the CCDC.
2018-04-30 downloaded from the CCDC.
;
_audit_creation_date             2017-06-22
_audit_creation_method           
;
Olex2 1.2
(compiled Mar 28 2017 19:26:29 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C39 H32 Br2 O P2 Pd'
_chemical_formula_sum            'C39 H32 Br2 O P2 Pd'
_chemical_formula_weight         844.80
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C39 H32 Br2 O P2 Pd'
_chemical_oxdiff_usercomment     PdYm
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'
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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   14.84001(10)
_cell_length_b                   16.55137(8)
_cell_length_c                   28.2482(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6938.40(8)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    37896
_cell_measurement_temperature    130.00(10)
_cell_measurement_theta_max      77.0320
_cell_measurement_theta_min      3.3370
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    8.116
_exptl_absorpt_correction_T_max  0.679
_exptl_absorpt_correction_T_min  0.211
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (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    1.617
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3360
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 -2 0.0780
-1 0 2 0.0780
-1 0 -2 0.0950
1 0 2 0.0950
0 1 0 0.1320
0 -1 0 0.1320

_exptl_crystal_recrystallization_method 
'grown by slow evaporation from dichloromethane'
_exptl_crystal_size_max          0.264
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.156
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
0.9991 0.0001 -2.0000 0.0566 0.1323 -0.0442
-0.9991 -0.0001 2.0000 -0.0566 -0.1323 0.0442
-0.9993 -0.0000 -1.9963 -0.1356 0.0545 -0.0358
0.9993 0.0000 1.9963 0.1356 -0.0545 0.0358
0.0001 0.9992 -0.0001 -0.0096 0.0330 0.0864
-0.0001 -0.9992 0.0001 0.0096 -0.0330 -0.0864

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0517
_diffrn_reflns_av_unetI/netI     0.0212
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            77741
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.160
_diffrn_reflns_theta_min         4.297
_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 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -48.00 -19.00   1.00    1.00    --  -40.81  38.00   0.00   29
  2  ω    -49.00  32.00   1.00    1.00    --  -40.81  38.00  30.00   81
  3  ω    -48.00  35.00   1.00    1.00    --  -40.81  38.00 -90.00   83
  4  ω     -1.00  74.00   1.00    1.00    --   40.81 -77.00  30.00   75
  5  ω     44.00  96.00   1.00    1.00    --   40.81-125.00 -60.00   52
  6  ω     30.00  61.00   1.00    1.96    --  113.00 -95.00  57.00   31
  7  ω     69.00 110.00   1.00    1.96    --  113.00-111.00  30.00   41
  8  ω     82.00 108.00   1.00    1.96    --  113.00 -95.00  57.00   26
  9  ω    114.00 146.00   1.00    1.96    --  113.00 -77.00 120.00   32
 10  ω    140.00 166.00   1.00    1.96    --  113.00 -15.00  60.00   26
 11  ω    122.00 177.00   1.00    1.96    --  113.00  45.00 -60.00   55
 12  ω    126.00 174.00   1.00    1.96    --  113.00 111.00 -90.00   48
 13  ω    135.00 175.00   1.00    1.96    --  113.00 111.00-180.00   40
 14  ω    120.00 176.00   1.00    1.96    --  113.00  30.00 -90.00   56
 15  ω    118.00 144.00   1.00    1.96    --  113.00 111.00 -30.00   26
 16  ω    107.00 148.00   1.00    1.96    --  113.00 178.00 -90.00   41
 17  ω    100.00 175.00   1.00    1.96    --  113.00 111.00-150.00   75
 18  ω     96.00 138.00   1.00    1.96    --  113.00 178.00   0.00   42
 19  ω     74.00 100.00   1.00    1.96    --  113.00 178.00 -90.00   26
 20  ω     57.00  82.00   1.00    1.96    --  113.00 178.00   0.00   25
 21  ω     83.00 113.00   1.00    1.96    --  113.00  30.00 -90.00   30
 22  ω     60.00  90.00   1.00    1.96    --  113.00 -30.00 -60.00   30
 23  ω     50.00  76.00   1.00    1.96    --  113.00 -61.00 -60.00   26
 24  ω     66.00  99.00   1.00    1.96    --  113.00 -94.00 -30.00   33
 25  ω     77.00 113.00   1.00    1.96    --  113.00-111.00 -60.00   36
 26  ω     70.00 116.00   1.00    1.96    --  113.00-111.00-120.00   46
 27  ω     74.00 116.00   1.00    1.96    --  113.00-111.00-150.00   42
 28  ω     57.00 113.00   1.00    1.96    --  113.00-111.00 -30.00   56
 29  ω     66.00 116.00   1.00    1.96    --  113.00-111.00  60.00   50
 30  ω     65.00  90.00   1.00    1.96    --  113.00 -30.00  90.00   25
 31  ω     82.00 107.00   1.00    1.96    --  113.00 -15.00  60.00   25
 32  ω     57.00 163.00   1.00    1.96    --  113.00  15.00  60.00  106
 33  ω     52.00  83.00   1.00    1.96    --  113.00 -45.00  90.00   31
 34  ω     42.00  97.00   1.00    1.96    --  113.00 -45.00 150.00   55
 35  ω     41.00  84.00   1.00    1.96    --  113.00 -77.00 120.00   43
 36  ω     38.00 119.00   1.00    1.96    --  113.00-119.00 149.76   81
 37  ω     37.00  62.00   1.00    1.96    --  113.00 -15.00  60.00   25
 38  ω     46.00  95.00   1.00    1.96    --  113.00 -45.00 -60.00   49
 39  ω     47.00  92.00   1.00    1.96    --  113.00 -45.00-150.00   45
 40  ω     36.00  90.00   1.00    1.96    --  113.00 -30.00-120.00   54
 41  ω     32.00  83.00   1.00    1.96    --  113.00 -94.00  90.00   51
 42  ω   -115.00 -12.00   1.00    1.00    --  -40.81 -57.00 120.00  103
;
_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      0.0961951000
_diffrn_orient_matrix_UB_12      -0.0095894000
_diffrn_orient_matrix_UB_13      0.0197578000
_diffrn_orient_matrix_UB_21      0.0388446000
_diffrn_orient_matrix_UB_22      0.0329826000
_diffrn_orient_matrix_UB_23      -0.0467522000
_diffrn_orient_matrix_UB_31      -0.0041657000
_diffrn_orient_matrix_UB_32      0.0864550000
_diffrn_orient_matrix_UB_33      0.0200110000
_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                6967
_reflns_number_total             7332
_reflns_odcompleteness_completeness 99.92
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     75.12
_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 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (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         0.550
_refine_diff_density_min         -0.763
_refine_diff_density_rms         0.071
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         7332
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0285
_refine_ls_R_factor_gt           0.0269
_refine_ls_restrained_S_all      1.073
_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)+(0.0324P)²+8.1246P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0686
_refine_ls_wR_factor_ref         0.0698
_refine_special_details          ?
_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(C12) \\sim Ueq: with sigma of 0.05 and sigma for terminal atoms of 0.1
3.a Ternary CH refined with riding coordinates:
 C1(H1)
3.b Secondary CH2 refined with riding coordinates:
 C27(H27A,H27B)
3.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C7(H7), C8(H8), C10(H10), C11(H11), C12(H12), C13(H13),
 C14(H14), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C22(H22), C23(H23),
  C24(H24), C25(H25), C26(H26), C29(H29), C30(H30), C31(H31), C32(H32),
 C33(H33), C35(H35), C36(H36), C37(H37), C38(H38), C39(H39)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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 0.27432(2) 0.45521(2) 0.38389(2) 0.02074(5) Uani 1 1 d . . . . .
Br1 Br 0.19341(2) 0.36805(2) 0.44045(2) 0.03160(7) Uani 1 1 d . . . . .
Br2 Br 0.38041(2) 0.34327(2) 0.36516(2) 0.03052(7) Uani 1 1 d . . . . .
P1 P 0.19053(4) 0.56222(3) 0.40301(2) 0.02264(11) Uani 1 1 d . . . . .
P2 P 0.35900(4) 0.62234(3) 0.36183(2) 0.02246(11) Uani 1 1 d . . . . .
O1 O 0.22939(12) 0.61082(11) 0.29250(7) 0.0323(4) Uani 1 1 d . . . . .
C1 C 0.33556(15) 0.52919(13) 0.33253(8) 0.0229(4) Uani 1 1 d . . . . .
H1 H 0.392077 0.503941 0.320180 0.027 Uiso 1 1 calc R . . . .
C2 C 0.27024(15) 0.54599(14) 0.29308(9) 0.0255(5) Uani 1 1 d . . . . .
C3 C 0.25399(16) 0.48576(15) 0.25500(8) 0.0266(5) Uani 1 1 d . . . . .
C4 C 0.29644(17) 0.41086(15) 0.25314(9) 0.0295(5) Uani 1 1 d . . . . .
H4 H 0.337801 0.395944 0.277267 0.035 Uiso 1 1 calc R . . . .
C5 C 0.27874(17) 0.35794(17) 0.21631(10) 0.0343(5) Uani 1 1 d . . . . .
H5 H 0.307337 0.306591 0.215944 0.041 Uiso 1 1 calc R . . . .
C6 C 0.21972(17) 0.37843(19) 0.17968(9) 0.0345(6) Uani 1 1 d . . . . .
C7 C 0.17862(19) 0.45433(18) 0.18162(10) 0.0374(6) Uani 1 1 d . . . . .
H7 H 0.138864 0.470143 0.156946 0.045 Uiso 1 1 calc R . . . .
C8 C 0.19466(18) 0.50684(17) 0.21872(9) 0.0330(5) Uani 1 1 d . . . . .
H8 H 0.165046 0.557711 0.219523 0.040 Uiso 1 1 calc R . . . .
C9 C 0.2009(2) 0.3216(2) 0.14036(10) 0.0435(7) Uani 1 1 d . . . . .
C10 C 0.2620(2) 0.2616(3) 0.12783(14) 0.0632(11) Uani 1 1 d . . . . .
H10 H 0.316462 0.255828 0.145153 0.076 Uiso 1 1 calc R . . . .
C11 C 0.2439(3) 0.2100(3) 0.09005(17) 0.0898(18) Uani 1 1 d . . . . .
H11 H 0.285363 0.168399 0.082077 0.108 Uiso 1 1 calc R . . . .
C12 C 0.1645(3) 0.2194(3) 0.06388(14) 0.0884(18) Uani 1 1 d . U . . .
H12 H 0.152818 0.185248 0.037572 0.106 Uiso 1 1 calc R . . . .
C13 C 0.1044(3) 0.2774(3) 0.07610(12) 0.0678(12) Uani 1 1 d . . . . .
H13 H 0.050558 0.283387 0.058259 0.081 Uiso 1 1 calc R . . . .
C14 C 0.1204(2) 0.3285(2) 0.11451(10) 0.0494(8) Uani 1 1 d . . . . .
H14 H 0.076919 0.367913 0.123158 0.059 Uiso 1 1 calc R . . . .
C15 C 0.40677(15) 0.69452(14) 0.32131(8) 0.0253(4) Uani 1 1 d . . . . .
C16 C 0.37052(16) 0.76963(15) 0.31203(9) 0.0290(5) Uani 1 1 d . . . . .
H16 H 0.318234 0.787474 0.328374 0.035 Uiso 1 1 calc R . . . .
C17 C 0.41146(18) 0.81884(16) 0.27847(9) 0.0322(5) Uani 1 1 d . . . . .
H17 H 0.387419 0.870969 0.272265 0.039 Uiso 1 1 calc R . . . .
C18 C 0.48668(18) 0.79286(16) 0.25403(9) 0.0346(6) Uani 1 1 d . . . . .
H18 H 0.513248 0.826604 0.230678 0.042 Uiso 1 1 calc R . . . .
C19 C 0.52346(19) 0.71756(18) 0.26355(11) 0.0405(6) Uani 1 1 d . . . . .
H19 H 0.575437 0.699746 0.246919 0.049 Uiso 1 1 calc R . . . .
C20 C 0.48421(18) 0.66866(16) 0.29728(11) 0.0370(6) Uani 1 1 d . . . . .
H20 H 0.509708 0.617371 0.304241 0.044 Uiso 1 1 calc R . . . .
C21 C 0.44291(15) 0.60900(14) 0.40723(8) 0.0251(4) Uani 1 1 d . . . . .
C22 C 0.46890(18) 0.67824(17) 0.43243(10) 0.0347(5) Uani 1 1 d . . . . .
H22 H 0.440669 0.728647 0.426204 0.042 Uiso 1 1 calc R . . . .
C23 C 0.5359(2) 0.67277(18) 0.46641(10) 0.0395(6) Uani 1 1 d . . . . .
H23 H 0.553331 0.719482 0.483666 0.047 Uiso 1 1 calc R . . . .
C24 C 0.57767(19) 0.59923(19) 0.47535(9) 0.0389(6) Uani 1 1 d . . . . .
H24 H 0.623764 0.595602 0.498592 0.047 Uiso 1 1 calc R . . . .
C25 C 0.55186(19) 0.53132(18) 0.45026(10) 0.0379(6) Uani 1 1 d . . . . .
H25 H 0.580536 0.481086 0.456408 0.046 Uiso 1 1 calc R . . . .
C26 C 0.48457(17) 0.53558(15) 0.41619(9) 0.0306(5) Uani 1 1 d . . . . .
H26 H 0.467217 0.488592 0.399157 0.037 Uiso 1 1 calc R . . . .
C27 C 0.25557(16) 0.65583(14) 0.38956(9) 0.0262(5) Uani 1 1 d . . . . .
H27A H 0.221142 0.691282 0.367884 0.031 Uiso 1 1 calc R . . . .
H27B H 0.268706 0.686108 0.418986 0.031 Uiso 1 1 calc R . . . .
C28 C 0.16254(16) 0.57286(15) 0.46507(9) 0.0294(5) Uani 1 1 d . . . . .
C29 C 0.07522(18) 0.58453(17) 0.48074(10) 0.0369(6) Uani 1 1 d . . . . .
H29 H 0.027376 0.589307 0.458574 0.044 Uiso 1 1 calc R . . . .
C30 C 0.0576(2) 0.5893(2) 0.52907(11) 0.0467(7) Uani 1 1 d . . . . .
H30 H -0.002352 0.597796 0.539799 0.056 Uiso 1 1 calc R . . . .
C31 C 0.1258(2) 0.5817(3) 0.56111(12) 0.0614(11) Uani 1 1 d . . . . .
H31 H 0.113501 0.585742 0.594027 0.074 Uiso 1 1 calc R . . . .
C32 C 0.2129(3) 0.5682(4) 0.54568(13) 0.0826(16) Uani 1 1 d . . . . .
H32 H 0.260005 0.561271 0.568058 0.099 Uiso 1 1 calc R . . . .
C33 C 0.2316(2) 0.5648(3) 0.49784(11) 0.0590(10) Uani 1 1 d . . . . .
H33 H 0.291788 0.557009 0.487361 0.071 Uiso 1 1 calc R . . . .
C34 C 0.08642(16) 0.56613(15) 0.37002(9) 0.0275(5) Uani 1 1 d . . . . .
C35 C 0.03701(18) 0.63736(16) 0.36567(10) 0.0352(6) Uani 1 1 d . . . . .
H35 H 0.058223 0.685893 0.379741 0.042 Uiso 1 1 calc R . . . .
C36 C -0.04344(19) 0.63681(18) 0.34061(12) 0.0425(6) Uani 1 1 d . . . . .
H36 H -0.077565 0.685118 0.337673 0.051 Uiso 1 1 calc R . . . .
C37 C -0.07408(19) 0.5665(2) 0.31995(11) 0.0443(7) Uani 1 1 d . . . . .
H37 H -0.129089 0.566631 0.302745 0.053 Uiso 1 1 calc R . . . .
C38 C -0.0252(2) 0.49599(19) 0.32415(12) 0.0440(7) Uani 1 1 d . . . . .
H38 H -0.046399 0.447835 0.309630 0.053 Uiso 1 1 calc R . . . .
C39 C 0.05483(18) 0.49520(16) 0.34951(10) 0.0341(5) Uani 1 1 d . . . . .
H39 H 0.087928 0.446407 0.352850 0.041 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 Br1 2.4647(3) . ?
Pd1 Br2 2.4882(3) . ?
Pd1 P1 2.2305(6) . ?
Pd1 C1 2.105(2) . ?
P1 C27 1.865(2) . ?
P1 C28 1.810(3) . ?
P1 C34 1.805(2) . ?
P2 C1 1.784(2) . ?
P2 C15 1.800(2) . ?
P2 C21 1.801(2) . ?
P2 C27 1.810(2) . ?
O1 C2 1.232(3) . ?
C1 H1 1.0000 . ?
C1 C2 1.503(3) . ?
C2 C3 1.486(3) . ?
C3 C4 1.391(4) . ?
C3 C8 1.395(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.385(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.397(4) . ?
C6 C7 1.398(4) . ?
C6 C9 1.482(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.382(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.391(5) . ?
C9 C14 1.404(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.394(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.399(7) . ?
C12 H12 0.9500 . ?
C12 C13 1.355(7) . ?
C13 H13 0.9500 . ?
C13 C14 1.396(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.380(3) . ?
C15 C20 1.402(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.390(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.381(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.387(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.379(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.403(3) . ?
C21 C26 1.387(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.385(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.389(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.383(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.389(4) . ?
C26 H26 0.9500 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.383(4) . ?
C28 C33 1.387(4) . ?
C29 H29 0.9500 . ?
C29 C30 1.392(4) . ?
C30 H30 0.9500 . ?
C30 C31 1.364(5) . ?
C31 H31 0.9500 . ?
C31 C32 1.381(5) . ?
C32 H32 0.9500 . ?
C32 C33 1.381(5) . ?
C33 H33 0.9500 . ?
C34 C35 1.394(4) . ?
C34 C39 1.391(4) . ?
C35 H35 0.9500 . ?
C35 C36 1.388(4) . ?
C36 H36 0.9500 . ?
C36 C37 1.379(4) . ?
C37 H37 0.9500 . ?
C37 C38 1.379(5) . ?
C38 H38 0.9500 . ?
C38 C39 1.387(4) . ?
C39 H39 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
Br1 Pd1 Br2 90.589(10) . . ?
P1 Pd1 Br1 92.077(17) . . ?
P1 Pd1 Br2 174.571(17) . . ?
C1 Pd1 Br1 176.04(6) . . ?
C1 Pd1 Br2 90.77(6) . . ?
C1 Pd1 P1 86.88(6) . . ?
C27 P1 Pd1 108.78(8) . . ?
C28 P1 Pd1 116.08(9) . . ?
C28 P1 C27 103.61(11) . . ?
C34 P1 Pd1 112.37(9) . . ?
C34 P1 C27 107.94(11) . . ?
C34 P1 C28 107.46(11) . . ?
C1 P2 C15 110.82(11) . . ?
C1 P2 C21 111.05(11) . . ?
C1 P2 C27 107.46(11) . . ?
C15 P2 C21 105.18(11) . . ?
C15 P2 C27 113.95(11) . . ?
C21 P2 C27 108.40(11) . . ?
Pd1 C1 H1 111.1 . . ?
P2 C1 Pd1 105.50(11) . . ?
P2 C1 H1 111.1 . . ?
C2 C1 Pd1 109.90(15) . . ?
C2 C1 P2 108.05(16) . . ?
C2 C1 H1 111.1 . . ?
O1 C2 C1 119.2(2) . . ?
O1 C2 C3 119.6(2) . . ?
C3 C2 C1 121.1(2) . . ?
C4 C3 C2 123.5(2) . . ?
C4 C3 C8 118.7(2) . . ?
C8 C3 C2 117.8(2) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 C3 120.4(2) . . ?
C5 C4 H4 119.8 . . ?
C4 C5 H5 119.3 . . ?
C4 C5 C6 121.4(3) . . ?
C6 C5 H5 119.3 . . ?
C5 C6 C7 117.6(2) . . ?
C5 C6 C9 121.3(3) . . ?
C7 C6 C9 121.2(3) . . ?
C6 C7 H7 119.3 . . ?
C8 C7 C6 121.3(3) . . ?
C8 C7 H7 119.3 . . ?
C3 C8 H8 119.7 . . ?
C7 C8 C3 120.5(3) . . ?
C7 C8 H8 119.7 . . ?
C10 C9 C6 121.4(3) . . ?
C10 C9 C14 118.7(3) . . ?
C14 C9 C6 119.9(3) . . ?
C9 C10 H10 119.7 . . ?
C9 C10 C11 120.5(4) . . ?
C11 C10 H10 119.7 . . ?
C10 C11 H11 120.1 . . ?
C10 C11 C12 119.9(4) . . ?
C12 C11 H11 120.1 . . ?
C11 C12 H12 120.0 . . ?
C13 C12 C11 119.9(3) . . ?
C13 C12 H12 120.0 . . ?
C12 C13 H13 119.5 . . ?
C12 C13 C14 121.0(4) . . ?
C14 C13 H13 119.5 . . ?
C9 C14 H14 120.0 . . ?
C13 C14 C9 120.0(4) . . ?
C13 C14 H14 120.0 . . ?
C16 C15 P2 124.42(18) . . ?
C16 C15 C20 120.2(2) . . ?
C20 C15 P2 115.35(19) . . ?
C15 C16 H16 120.4 . . ?
C15 C16 C17 119.2(2) . . ?
C17 C16 H16 120.4 . . ?
C16 C17 H17 119.6 . . ?
C18 C17 C16 120.8(2) . . ?
C18 C17 H17 119.6 . . ?
C17 C18 H18 120.0 . . ?
C17 C18 C19 120.1(2) . . ?
C19 C18 H18 120.0 . . ?
C18 C19 H19 120.2 . . ?
C20 C19 C18 119.7(2) . . ?
C20 C19 H19 120.2 . . ?
C15 C20 H20 119.9 . . ?
C19 C20 C15 120.1(3) . . ?
C19 C20 H20 119.9 . . ?
C22 C21 P2 116.81(19) . . ?
C26 C21 P2 123.06(18) . . ?
C26 C21 C22 120.0(2) . . ?
C21 C22 H22 120.1 . . ?
C23 C22 C21 119.7(3) . . ?
C23 C22 H22 120.1 . . ?
C22 C23 H23 119.9 . . ?
C22 C23 C24 120.2(3) . . ?
C24 C23 H23 119.9 . . ?
C23 C24 H24 120.2 . . ?
C25 C24 C23 119.7(2) . . ?
C25 C24 H24 120.2 . . ?
C24 C25 H25 119.6 . . ?
C24 C25 C26 120.9(3) . . ?
C26 C25 H25 119.6 . . ?
C21 C26 C25 119.4(2) . . ?
C21 C26 H26 120.3 . . ?
C25 C26 H26 120.3 . . ?
P1 C27 H27A 110.6 . . ?
P1 C27 H27B 110.6 . . ?
P2 C27 P1 105.82(12) . . ?
P2 C27 H27A 110.6 . . ?
P2 C27 H27B 110.6 . . ?
H27A C27 H27B 108.7 . . ?
C29 C28 P1 122.6(2) . . ?
C29 C28 C33 119.5(3) . . ?
C33 C28 P1 117.9(2) . . ?
C28 C29 H29 120.1 . . ?
C28 C29 C30 119.9(3) . . ?
C30 C29 H29 120.1 . . ?
C29 C30 H30 119.8 . . ?
C31 C30 C29 120.4(3) . . ?
C31 C30 H30 119.8 . . ?
C30 C31 H31 120.0 . . ?
C30 C31 C32 120.0(3) . . ?
C32 C31 H31 120.0 . . ?
C31 C32 H32 119.9 . . ?
C33 C32 C31 120.2(4) . . ?
C33 C32 H32 119.9 . . ?
C28 C33 H33 120.0 . . ?
C32 C33 C28 120.0(3) . . ?
C32 C33 H33 120.0 . . ?
C35 C34 P1 121.7(2) . . ?
C39 C34 P1 118.3(2) . . ?
C39 C34 C35 120.0(2) . . ?
C34 C35 H35 120.3 . . ?
C36 C35 C34 119.5(3) . . ?
C36 C35 H35 120.3 . . ?
C35 C36 H36 119.8 . . ?
C37 C36 C35 120.3(3) . . ?
C37 C36 H36 119.8 . . ?
C36 C37 H37 119.9 . . ?
C36 C37 C38 120.3(3) . . ?
C38 C37 H37 119.9 . . ?
C37 C38 H38 119.9 . . ?
C37 C38 C39 120.2(3) . . ?
C39 C38 H38 119.9 . . ?
C34 C39 H39 120.1 . . ?
C38 C39 C34 119.7(3) . . ?
C38 C39 H39 120.1 . . ?

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 Br2 0.95 2.89 3.821(3) 165.8 .
C35 H35 Br2 0.95 2.79 3.622(3) 146.7 8_665

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 C27 P2 4.22(14) . . . . ?
Pd1 P1 C28 C29 -128.8(2) . . . . ?
Pd1 P1 C28 C33 48.0(3) . . . . ?
Pd1 P1 C34 C35 -161.0(2) . . . . ?
Pd1 P1 C34 C39 20.4(2) . . . . ?
Pd1 C1 C2 O1 99.6(2) . . . . ?
Pd1 C1 C2 C3 -80.2(2) . . . . ?
Br1 Pd1 P1 C27 155.21(9) . . . . ?
Br1 Pd1 P1 C28 38.91(9) . . . . ?
Br1 Pd1 P1 C34 -85.33(9) . . . . ?
Br2 Pd1 C1 P2 -129.68(9) . . . . ?
Br2 Pd1 C1 C2 114.07(15) . . . . ?
P1 Pd1 C1 P2 45.43(9) . . . . ?
P1 Pd1 C1 C2 -70.82(15) . . . . ?
P1 C28 C29 C30 177.6(2) . . . . ?
P1 C28 C33 C32 -176.6(4) . . . . ?
P1 C34 C35 C36 -178.9(2) . . . . ?
P1 C34 C39 C38 179.6(2) . . . . ?
P2 C1 C2 O1 -15.0(3) . . . . ?
P2 C1 C2 C3 165.20(17) . . . . ?
P2 C15 C16 C17 -177.28(19) . . . . ?
P2 C15 C20 C19 176.5(2) . . . . ?
P2 C21 C22 C23 -177.2(2) . . . . ?
P2 C21 C26 C25 176.8(2) . . . . ?
O1 C2 C3 C4 -179.4(2) . . . . ?
O1 C2 C3 C8 2.3(3) . . . . ?
C1 Pd1 P1 C27 -28.61(10) . . . . ?
C1 Pd1 P1 C28 -144.92(11) . . . . ?
C1 Pd1 P1 C34 90.84(11) . . . . ?
C1 P2 C15 C16 122.4(2) . . . . ?
C1 P2 C15 C20 -55.3(2) . . . . ?
C1 P2 C21 C22 178.76(18) . . . . ?
C1 P2 C21 C26 2.0(2) . . . . ?
C1 P2 C27 P1 28.53(15) . . . . ?
C1 C2 C3 C4 0.4(3) . . . . ?
C1 C2 C3 C8 -177.9(2) . . . . ?
C2 C3 C4 C5 -179.4(2) . . . . ?
C2 C3 C8 C7 178.2(2) . . . . ?
C3 C4 C5 C6 1.3(4) . . . . ?
C4 C3 C8 C7 -0.1(4) . . . . ?
C4 C5 C6 C7 -0.3(4) . . . . ?
C4 C5 C6 C9 -179.9(2) . . . . ?
C5 C6 C7 C8 -0.9(4) . . . . ?
C5 C6 C9 C10 -24.5(5) . . . . ?
C5 C6 C9 C14 156.4(3) . . . . ?
C6 C7 C8 C3 1.1(4) . . . . ?
C6 C9 C10 C11 -178.6(4) . . . . ?
C6 C9 C14 C13 177.1(3) . . . . ?
C7 C6 C9 C10 155.9(3) . . . . ?
C7 C6 C9 C14 -23.2(4) . . . . ?
C8 C3 C4 C5 -1.1(4) . . . . ?
C9 C6 C7 C8 178.7(3) . . . . ?
C9 C10 C11 C12 1.3(8) . . . . ?
C10 C9 C14 C13 -2.1(5) . . . . ?
C10 C11 C12 C13 -1.7(8) . . . . ?
C11 C12 C13 C14 0.2(7) . . . . ?
C12 C13 C14 C9 1.7(6) . . . . ?
C14 C9 C10 C11 0.6(6) . . . . ?
C15 P2 C1 Pd1 -177.05(10) . . . . ?
C15 P2 C1 C2 -59.55(18) . . . . ?
C15 P2 C21 C22 58.8(2) . . . . ?
C15 P2 C21 C26 -118.0(2) . . . . ?
C15 P2 C27 P1 151.72(11) . . . . ?
C15 C16 C17 C18 1.0(4) . . . . ?
C16 C15 C20 C19 -1.3(4) . . . . ?
C16 C17 C18 C19 -1.4(4) . . . . ?
C17 C18 C19 C20 0.4(4) . . . . ?
C18 C19 C20 C15 0.9(4) . . . . ?
C20 C15 C16 C17 0.4(4) . . . . ?
C21 P2 C1 Pd1 66.43(13) . . . . ?
C21 P2 C1 C2 -176.07(15) . . . . ?
C21 P2 C15 C16 -117.5(2) . . . . ?
C21 P2 C15 C20 64.8(2) . . . . ?
C21 P2 C27 P1 -91.56(13) . . . . ?
C21 C22 C23 C24 0.4(4) . . . . ?
C22 C21 C26 C25 0.1(4) . . . . ?
C22 C23 C24 C25 -0.2(4) . . . . ?
C23 C24 C25 C26 0.0(4) . . . . ?
C24 C25 C26 C21 0.1(4) . . . . ?
C26 C21 C22 C23 -0.4(4) . . . . ?
C27 P1 C28 C29 112.1(2) . . . . ?
C27 P1 C28 C33 -71.2(3) . . . . ?
C27 P1 C34 C35 -41.0(2) . . . . ?
C27 P1 C34 C39 140.3(2) . . . . ?
C27 P2 C1 Pd1 -51.96(13) . . . . ?
C27 P2 C1 C2 65.54(18) . . . . ?
C27 P2 C15 C16 1.1(3) . . . . ?
C27 P2 C15 C20 -176.6(2) . . . . ?
C27 P2 C21 C22 -63.4(2) . . . . ?
C27 P2 C21 C26 119.8(2) . . . . ?
C28 P1 C27 P2 128.28(13) . . . . ?
C28 P1 C34 C35 70.2(2) . . . . ?
C28 P1 C34 C39 -108.5(2) . . . . ?
C28 C29 C30 C31 -0.6(5) . . . . ?
C29 C28 C33 C32 0.2(6) . . . . ?
C29 C30 C31 C32 -0.9(7) . . . . ?
C30 C31 C32 C33 2.0(8) . . . . ?
C31 C32 C33 C28 -1.7(8) . . . . ?
C33 C28 C29 C30 0.9(5) . . . . ?
C34 P1 C27 P2 -117.96(13) . . . . ?
C34 P1 C28 C29 -2.0(3) . . . . ?
C34 P1 C28 C33 174.7(3) . . . . ?
C34 C35 C36 C37 -0.3(5) . . . . ?
C35 C34 C39 C38 1.0(4) . . . . ?
C35 C36 C37 C38 0.2(5) . . . . ?
C36 C37 C38 C39 0.5(5) . . . . ?
C37 C38 C39 C34 -1.1(5) . . . . ?
C39 C34 C35 C36 -0.3(4) . . . . ?

_olex2_exptl_crystal_mounting_method mounted
_olex2_submission_original_sample_id rwg2017_15
_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 1.189
_oxdiff_exptl_absorpt_empirical_full_min 0.785

_local_rwg_checkCIF_report       
;
PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L= 0.600 2 Report 

  RESPONSE:  Inside Detector rejection region or otherwise not measured

PLAT934_ALERT_3_C Number of (Iobs-Icalc)/SigmaW > 10 Outliers .... 1 Check 

  RESPONSE:  There did not seem to be anything wrong with this peak, so it was
             retained in the refinement data

PLAT972_ALERT_2_C Check Calcd Residual Density 0.77A From Pt1 -1.66 eA-3 
PLAT972_ALERT_2_C Check Calcd Residual Density 0.76A From Pt1 -1.65 eA-3 

  RESPONSE:  Some inaccuracy in the absorption correction or possibly slight
             disorder

PLAT083_ALERT_2_G SHELXL Second Parameter in WGHT Unusually Large 6.47 Why ? 

  RESPONSE:  Possibly due to some disorder or effects of the absorption
             corrections

PLAT232_ALERT_2_G Hirshfeld Test Diff (M-X) Pt1 --Br1 .. 7.1 s.u. 
PLAT232_ALERT_2_G Hirshfeld Test Diff (M-X) Pt1 --Br2 .. 12.0 s.u. 

  RESPONSE:  All atoms are correctly assigned

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

  RESPONSE:  True

PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L= 0.600 54 Note 

  RESPONSE:  Not all reflections between theta 75 deg and theta(max) are
             able to be measured by the detector

PLAT913_ALERT_3_G Missing # of Very Strong Reflections in FCF .... 1 Note 

  RESPONSE:  Inside Detector rejection region or otherwise not measured

PLAT978_ALERT_2_G Number C-C Bonds with Positive Residual Density. 3 Note 

  RESPONSE:  Noted

;
####################################################################### 
# 
# 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_rwg2017_29agau
_database_code_depnum_ccdc_archive 'CCDC 1576674'
_audit_update_record             
;
2017-09-26 deposited with the CCDC.
2018-04-30 downloaded from the CCDC.
;
_audit_creation_date             2017-09-25
_audit_creation_method           
;
Olex2 1.2
(compiled Aug 10 2017 17:28:52 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H34 Br2 O P2 Pd'
_chemical_formula_sum            'C40 H34 Br2 O P2 Pd'
_chemical_formula_weight         858.83
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C40 H34 Br2 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'
Br Br -0.6763 1.2805 '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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   15.459(2)
_cell_length_b                   16.811(2)
_cell_length_c                   27.327(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7101.8(16)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    3028
_cell_measurement_temperature    130.01(10)
_cell_measurement_theta_max      75.6320
_cell_measurement_theta_min      4.1190
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    7.940
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.432
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (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    1.606
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             3424
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 1 0 0.1100
0 -1 0 0.1100
1 0 0 0.0130
-1 0 0 0.0130
0 0 1 0.0130
0 0 -1 0.0130

_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.026
_exptl_crystal_size_min          0.026
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
0.0009 1.0002 -0.0007 -0.0811 0.0072 0.0421
-0.0009 -1.0002 0.0007 0.0811 -0.0072 -0.0421
0.9986 -0.0004 0.0010 0.0288 0.0858 0.0413
-0.9986 0.0004 -0.0010 -0.0288 -0.0858 -0.0413
-0.0010 0.0002 0.9998 0.0207 -0.0276 0.0446
0.0010 -0.0002 -0.9998 -0.0207 0.0276 -0.0446

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1035
_diffrn_reflns_av_unetI/netI     0.1181
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            23200
_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         68.236
_diffrn_reflns_theta_min         4.209
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      130.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.2273
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -41.00  27.00   1.00   12.50    --  -40.68  38.00 120.00   68
  2  ω    -45.00  35.00   1.00   12.50    --  -40.68  38.00-180.00   80
  3  ω     48.00  98.00   1.00   12.50    --   40.68-125.00 120.00   50
  4  ω     11.00  80.00   1.00   12.50    --   40.68 -99.00 -90.00   69
  5  ω     39.00 143.00   1.00   45.00    --  113.00 -61.00 -60.00  104
  6  ω     35.00  91.00   1.00   45.00    --  113.00 -30.00 120.00   56
  7  ω     38.00  98.00   1.00   45.00    --  113.00 -45.00-180.00   60
  8  ω     35.00  91.00   1.00   45.00    --  113.00 -30.00-120.00   56
  9  ω     52.00 174.00   1.00   45.00    --  113.00  15.00  60.00  122
;
_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      0.0288101000
_diffrn_orient_matrix_UB_12      -0.0810881000
_diffrn_orient_matrix_UB_13      0.0207410000
_diffrn_orient_matrix_UB_21      0.0859271000
_diffrn_orient_matrix_UB_22      0.0070894000
_diffrn_orient_matrix_UB_23      -0.0274897000
_diffrn_orient_matrix_UB_31      0.0413389000
_diffrn_orient_matrix_UB_32      0.0421088000
_diffrn_orient_matrix_UB_33      0.0446726000
_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                4269
_reflns_number_total             6498
_reflns_odcompleteness_completeness 99.31
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     69.95
_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 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (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         3.037
_refine_diff_density_min         -1.825
_refine_diff_density_rms         0.179
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     432
_refine_ls_number_reflns         6498
_refine_ls_number_restraints     96
_refine_ls_R_factor_all          0.1547
_refine_ls_R_factor_gt           0.1180
_refine_ls_restrained_S_all      1.057
_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)+(0.0433P)²+191.1501P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2507
_refine_ls_wR_factor_ref         0.2757
_refine_special_details          
;
All of the crystals were found to be disordered and/or twinned, as well as
 being weakly scattering - eventually a crystal was found where the 
 disorder/twinning seemed to be relatively minor. Many of the peaks at high
 angle were found to be broad and of low intensity. Attempts to carry out twin
 processing of the data were not successful.  The structure showed elements of
 the disorder. There were several peaks of around 3 eA⁻³ around the Pd and
 Br atoms,  attempts to model this disorder were not successful. One of the
 phenyl rings, C15 - C20, appeared to be disordered by rotation around the
 C15-C18 axis, this was modelled by treating the atoms of the phenyl ring as
 being  disordered over two orientations, (occupancy factors: 0.60(4) &
 0.40(4) ). As the positions of the atoms were close, the ADP values of the
 atoms were restrained to near isotropic values (ISOR), while the ADP values
 of each component of each atom were constrained to be equal (EADP). 
 The two methylene atoms linking the phosphorous atoms were also disordered,
 these were treated as being distributed over two positions (occupancy
 factors: 0.45(2) & 0.55(2) ). For these disordered atoms, the geometrical
 parameters were constrained to ideal values, using DFIX, FLAT and SAME.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Shared sites
{C15, C15A}
{C18, C18A}
3. Restrained distances
 P1-C28 = P1-C28A = P2-C27 = P2-C27A
 1.82 with sigma of 0.001
 C27-C28 = C27A-C28A
 1.45 with sigma of 0.001
 P1-C27 = P1-C27A = P2-C28 = P2-C28A
 2.78278 with sigma of 0.001
 C15-C16 = C16-C17 = C17-C18 = C18-C19 = C19-C20 = C20-C15
 1.38715 with sigma of 0.001
 C15-C17 = C16-C18 = C17-C19 = C18-C20 = C19-C15 = C20-C16
 2.40243 with sigma of 0.001
4. Restrained planarity
 C15, C16, C17, C18, C19, C20
 with sigma of 0.1
 C15A, C16A, C17A, C18A, C19A, C20A
 with sigma of 0.1
5. Uiso/Uaniso restraints and constraints
Uanis(C17) \\sim Ueq, Uanis(C17A) \\sim Ueq, Uanis(C18) \\sim Ueq, Uanis(C18A)
\\sim Ueq, Uanis(C19) \\sim Ueq, Uanis(C19A) \\sim Ueq, Uanis(C20) \\sim Ueq,
Uanis(C20A) \\sim Ueq: with sigma of 0.025 and sigma for terminal atoms of 0.05
Uanis(C16) \\sim Ueq, Uanis(C16A) \\sim Ueq: with sigma of 0.015 and sigma for
terminal atoms of 0.03
Uanis(C27) = Uanis(C27A) = Uanis(C28) = Uanis(C28A)
Uanis(C15) = Uanis(C15A)
Uanis(C16) = Uanis(C16A)
Uanis(C17) = Uanis(C17A)
Uanis(C18) = Uanis(C18A)
Uanis(C19) = Uanis(C19A)
Uanis(C20) = Uanis(C20A)
6. Same fragment restrains
{C16, C17, C18, C19, C20} sigma for 1-2: 0.005, 1-3: 0.01
as
{C15A, C16A, C17A, C18A, C19A}
7. Others
 Sof(C27A)=Sof(H27C)=Sof(H27D)=Sof(C28A)=Sof(H28C)=Sof(H28D)=1-FVAR(1)
 Sof(C27)=Sof(H27A)=Sof(H27B)=Sof(C28)=Sof(H28A)=Sof(H28B)=FVAR(1)
 Sof(C15A)=Sof(C16A)=Sof(H16A)=Sof(C17A)=Sof(H17A)=Sof(C18A)=Sof(H18A)=
 Sof(C19A)=Sof(H19A)=Sof(C20A)=Sof(H20A)=1-FVAR(3)
 Sof(C15)=Sof(C16)=Sof(H16)=Sof(C17)=Sof(H17)=Sof(C18)=Sof(H18)=Sof(C19)=
 Sof(H19)=Sof(C20)=Sof(H20)=FVAR(3)
8.a Ternary CH refined with riding coordinates:
 C1(H1)
8.b Secondary CH2 refined with riding coordinates:
 C27(H27A,H27B), C27A(H27C,H27D), C28(H28A,H28B), C28A(H28C,H28D)
8.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C7(H7), C8(H8), C10(H10), C11(H11), C12(H12), C13(H13),
 C14(H14), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C16A(H16A),
 C17A(H17A), C18A(H18A), C19A(H19A), C20A(H20A), 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)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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 0.72529(8) 0.52370(6) 0.38995(4) 0.0422(3) Uani 1 1 d . . . . .
Br2 Br 0.61648(12) 0.63267(9) 0.37695(7) 0.0541(5) Uani 1 1 d . . . . .
Br1 Br 0.80763(14) 0.61434(9) 0.44352(7) 0.0603(5) Uani 1 1 d . . . . .
P1 P 0.8185(3) 0.4269(2) 0.40996(16) 0.0514(10) Uani 1 1 d D . . . .
P2 P 0.6229(3) 0.3607(2) 0.3608(2) 0.0585(12) Uani 1 1 d D . . . .
O1 O 0.7539(9) 0.3712(6) 0.2892(5) 0.069(4) Uani 1 1 d . . . . .
C1 C 0.6625(10) 0.4541(8) 0.3364(5) 0.042(3) Uani 1 1 d . . . . .
H1 H 0.612076 0.484884 0.323597 0.050 Uiso 1 1 calc R . . . .
C2 C 0.7211(12) 0.4373(9) 0.2955(6) 0.055(4) Uani 1 1 d . . . . .
C3 C 0.7423(13) 0.5009(10) 0.2584(6) 0.058(5) Uani 1 1 d . . . . .
C4 C 0.7133(12) 0.5772(9) 0.2608(6) 0.054(4) Uani 1 1 d . . . . .
H4 H 0.680403 0.593458 0.288415 0.065 Uiso 1 1 calc R . . . .
C5 C 0.7308(11) 0.6322(10) 0.2237(6) 0.056(4) Uani 1 1 d . . . . .
H5 H 0.707550 0.684412 0.225831 0.068 Uiso 1 1 calc R . . . .
C6 C 0.7821(12) 0.6113(12) 0.1835(6) 0.063(5) Uani 1 1 d . . . . .
C7 C 0.8129(14) 0.5342(14) 0.1821(7) 0.080(7) Uani 1 1 d . . . . .
H7 H 0.848497 0.517991 0.155590 0.097 Uiso 1 1 calc R . . . .
C8 C 0.7933(15) 0.4809(13) 0.2181(6) 0.080(7) Uani 1 1 d . . . . .
H8 H 0.815187 0.428247 0.215681 0.097 Uiso 1 1 calc R . . . .
C9 C 0.8000(13) 0.6688(14) 0.1440(8) 0.074(6) Uani 1 1 d . . . . .
C10 C 0.7430(14) 0.7294(15) 0.1328(8) 0.088(7) Uani 1 1 d . . . . .
H10 H 0.692357 0.737136 0.151928 0.105 Uiso 1 1 calc R . . . .
C11 C 0.761(2) 0.780(2) 0.0927(11) 0.127(12) Uani 1 1 d . . . . .
H11 H 0.722074 0.821828 0.085016 0.152 Uiso 1 1 calc R . . . .
C12 C 0.8317(19) 0.768(2) 0.0652(10) 0.124(13) Uani 1 1 d . . . . .
H12 H 0.840388 0.800693 0.037068 0.149 Uiso 1 1 calc R . . . .
C13 C 0.8902(18) 0.713(2) 0.0764(8) 0.121(12) Uani 1 1 d . . . . .
H13 H 0.942014 0.708913 0.057876 0.146 Uiso 1 1 calc R . . . .
C14 C 0.8744(13) 0.6610(16) 0.1162(8) 0.085(7) Uani 1 1 d . . . . .
H14 H 0.915066 0.620491 0.123813 0.102 Uiso 1 1 calc R . . . .
C15 C 0.5701(8) 0.3017(7) 0.3150(5) 0.071(6) Uani 0.60(4) 1 d D . P A 1
C16 C 0.5959(10) 0.2256(7) 0.3020(6) 0.072(8) Uani 0.60(4) 1 d D U P A 1
H16 H 0.643717 0.201458 0.318103 0.086 Uiso 0.60(4) 1 calc R . P A 1
C17 C 0.5520(12) 0.1846(7) 0.2657(7) 0.091(10) Uani 0.60(4) 1 d D U P A 1
H17 H 0.569214 0.132205 0.257081 0.110 Uiso 0.60(4) 1 calc R . P A 1
C18 C 0.4829(10) 0.2202(8) 0.2418(6) 0.110(9) Uani 0.60(4) 1 d D U P A 1
H18 H 0.453602 0.192628 0.216388 0.131 Uiso 0.60(4) 1 calc R . P A 1
C19 C 0.4566(12) 0.2961(9) 0.2551(7) 0.088(10) Uani 0.60(4) 1 d D U P A 1
H19 H 0.409525 0.320648 0.238555 0.105 Uiso 0.60(4) 1 calc R . P A 1
C20 C 0.4989(11) 0.3361(8) 0.2924(7) 0.055(7) Uani 0.60(4) 1 d D U P A 1
H20 H 0.479260 0.387073 0.302534 0.067 Uiso 0.60(4) 1 calc R . P A 1
C15A C 0.5701(8) 0.3017(7) 0.3150(5) 0.071(6) Uani 0.40(4) 1 d D . P A 2
C16A C 0.6111(13) 0.2411(19) 0.2896(12) 0.072(8) Uani 0.40(4) 1 d D U P A 2
H16A H 0.669138 0.227405 0.297271 0.086 Uiso 0.40(4) 1 calc R . P A 2
C17A C 0.5676(15) 0.200(2) 0.2530(14) 0.091(10) Uani 0.40(4) 1 d D U P A 2
H17A H 0.595821 0.158744 0.235580 0.110 Uiso 0.40(4) 1 calc R . P A 2
C18A C 0.4829(10) 0.2202(8) 0.2418(6) 0.110(9) Uani 0.40(4) 1 d D U P A 2
H18A H 0.452787 0.192007 0.216957 0.131 Uiso 0.40(4) 1 calc R . P A 2
C19A C 0.4420(16) 0.281(3) 0.2669(17) 0.088(10) Uani 0.40(4) 1 d D U P A 2
H19A H 0.384767 0.297163 0.258758 0.105 Uiso 0.40(4) 1 calc R . P A 2
C20A C 0.488(3) 0.319(3) 0.3045(19) 0.055(7) Uani 0.40(4) 1 d . U P A 2
H20A H 0.459207 0.358252 0.323354 0.067 Uiso 0.40(4) 1 calc R . P A 2
C21 C 0.5432(12) 0.3764(10) 0.4067(6) 0.057(4) Uani 1 1 d . . . . .
C22 C 0.5114(15) 0.3110(13) 0.4323(8) 0.079(6) Uani 1 1 d . . . . .
H22 H 0.534876 0.260011 0.425245 0.095 Uiso 1 1 calc R . . . .
C23 C 0.4475(17) 0.3166(17) 0.4672(8) 0.093(8) Uani 1 1 d . . . . .
H23 H 0.426750 0.270475 0.483509 0.112 Uiso 1 1 calc R . . . .
C24 C 0.414(2) 0.3908(17) 0.4781(8) 0.103(9) Uani 1 1 d . . . . .
H24 H 0.370836 0.396599 0.502521 0.124 Uiso 1 1 calc R . . . .
C25 C 0.4440(13) 0.4555(14) 0.4534(7) 0.075(6) Uani 1 1 d . . . . .
H25 H 0.421821 0.506515 0.461516 0.090 Uiso 1 1 calc R . . . .
C26 C 0.5059(14) 0.4495(12) 0.4166(7) 0.071(6) Uani 1 1 d . . . . .
H26 H 0.522442 0.495204 0.398437 0.085 Uiso 1 1 calc R . . . .
C27 C 0.6934(8) 0.3084(8) 0.4033(8) 0.086(9) Uani 0.45(3) 1 d D . P A 1
H27A H 0.675164 0.321910 0.437049 0.104 Uiso 0.45(3) 1 calc R . P A 1
H27B H 0.684401 0.250513 0.398940 0.104 Uiso 0.45(3) 1 calc R . P A 1
C27A C 0.7164(8) 0.3010(5) 0.3779(8) 0.086(9) Uani 0.55(3) 1 d D . P A 2
H27C H 0.695966 0.246777 0.386116 0.104 Uiso 0.55(3) 1 calc R . P A 2
H27D H 0.754629 0.296286 0.348970 0.104 Uiso 0.55(3) 1 calc R . P A 2
C28 C 0.7852(7) 0.3247(3) 0.3989(11) 0.086(9) Uani 0.45(3) 1 d D . P A 1
H28A H 0.803816 0.309555 0.365516 0.104 Uiso 0.45(3) 1 calc R . P A 1
H28B H 0.816481 0.289897 0.422183 0.104 Uiso 0.45(3) 1 calc R . P A 1
C28A C 0.7675(10) 0.3304(6) 0.4185(7) 0.086(9) Uani 0.55(3) 1 d D . P A 2
H28C H 0.813319 0.290911 0.425687 0.104 Uiso 0.55(3) 1 calc R . P A 2
H28D H 0.729663 0.333425 0.447711 0.104 Uiso 0.55(3) 1 calc R . P A 2
C29 C 0.8484(11) 0.4292(8) 0.4740(6) 0.045(4) Uani 1 1 d . . . . .
C30 C 0.9327(11) 0.4149(9) 0.4899(7) 0.055(4) Uani 1 1 d . . . . .
H30 H 0.978016 0.406175 0.467095 0.066 Uiso 1 1 calc R . . . .
C31 C 0.9490(13) 0.4136(12) 0.5401(9) 0.077(6) Uani 1 1 d . . . . .
H31 H 1.005682 0.403347 0.551974 0.093 Uiso 1 1 calc R . . . .
C32 C 0.883(2) 0.4273(15) 0.5718(8) 0.095(8) Uani 1 1 d . . . . .
H32 H 0.895102 0.425670 0.605872 0.114 Uiso 1 1 calc R . . . .
C33 C 0.803(2) 0.4428(19) 0.5580(10) 0.119(11) Uani 1 1 d . . . . .
H33 H 0.758219 0.453219 0.581077 0.143 Uiso 1 1 calc R . . . .
C34 C 0.7873(14) 0.4431(12) 0.5087(8) 0.073(6) Uani 1 1 d . . . . .
H34 H 0.729950 0.453747 0.498054 0.088 Uiso 1 1 calc R . . . .
C35 C 0.9131(14) 0.4254(13) 0.3726(7) 0.070(5) Uani 1 1 d . . . . .
C36 C 0.9687(19) 0.3585(18) 0.3708(9) 0.113(10) Uani 1 1 d . . . . .
H36 H 0.955981 0.311976 0.389196 0.135 Uiso 1 1 calc R . . . .
C37 C 1.042(2) 0.362(2) 0.3417(11) 0.154(16) Uani 1 1 d . . . . .
H37 H 1.080138 0.317761 0.340559 0.185 Uiso 1 1 calc R . . . .
C38 C 1.0620(18) 0.427(2) 0.3150(10) 0.121(12) Uani 1 1 d . . . . .
H38 H 1.112456 0.427848 0.295160 0.145 Uiso 1 1 calc R . . . .
C39 C 1.0089(16) 0.4931(17) 0.3167(8) 0.091(7) Uani 1 1 d . . . . .
H39 H 1.023391 0.539196 0.298335 0.109 Uiso 1 1 calc R . . . .
C40 C 0.9343(12) 0.4923(13) 0.3449(7) 0.071(5) Uani 1 1 d . . . . .
H40 H 0.897523 0.537512 0.345422 0.085 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 Br2 2.5124(19) . ?
Pd1 Br1 2.467(2) . ?
Pd1 P1 2.240(4) . ?
Pd1 C1 2.110(14) . ?
P1 C28 1.8200(11) . ?
P1 C28A 1.8201(11) . ?
P1 C29 1.810(16) . ?
P1 C35 1.784(19) . ?
P2 C1 1.812(15) . ?
P2 C15 1.793(11) . ?
P2 C15A 1.793(11) . ?
P2 C21 1.78(2) . ?
P2 C27 1.8200(10) . ?
P2 C27A 1.8201(11) . ?
O1 C2 1.233(19) . ?
C1 H1 1.0000 . ?
C1 C2 1.47(2) . ?
C2 C3 1.51(2) . ?
C3 C4 1.36(2) . ?
C3 C8 1.39(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.40(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.40(2) . ?
C6 C7 1.38(3) . ?
C6 C9 1.47(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.37(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.38(3) . ?
C9 C14 1.38(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.41(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.34(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.33(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.42(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.387(6) . ?
C15 C20 1.387(6) . ?
C16 H16 0.9500 . ?
C16 C17 1.387(6) . ?
C17 H17 0.9500 . ?
C17 C18 1.387(6) . ?
C18 H18 0.9500 . ?
C18 C19 1.387(6) . ?
C19 H19 0.9500 . ?
C19 C20 1.387(6) . ?
C20 H20 0.9500 . ?
C15A C16A 1.387(8) . ?
C15A C20A 1.33(5) . ?
C16A H16A 0.9500 . ?
C16A C17A 1.387(7) . ?
C17A H17A 0.9500 . ?
C17A C18A 1.386(7) . ?
C18A H18A 0.9500 . ?
C18A C19A 1.387(7) . ?
C19A H19A 0.9500 . ?
C19A C20A 1.40(5) . ?
C20A H20A 0.9500 . ?
C21 C22 1.39(2) . ?
C21 C26 1.38(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.38(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.38(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.36(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.39(3) . ?
C26 H26 0.9500 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.4500(11) . ?
C27A H27C 0.9900 . ?
C27A H27D 0.9900 . ?
C27A C28A 1.4500(10) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28A H28C 0.9900 . ?
C28A H28D 0.9900 . ?
C29 C30 1.39(2) . ?
C29 C34 1.36(3) . ?
C30 H30 0.9500 . ?
C30 C31 1.39(3) . ?
C31 H31 0.9500 . ?
C31 C32 1.36(3) . ?
C32 H32 0.9500 . ?
C32 C33 1.32(4) . ?
C33 H33 0.9500 . ?
C33 C34 1.37(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.42(3) . ?
C35 C40 1.39(3) . ?
C36 H36 0.9500 . ?
C36 C37 1.39(4) . ?
C37 H37 0.9500 . ?
C37 C38 1.35(4) . ?
C38 H38 0.9500 . ?
C38 C39 1.38(3) . ?
C39 H39 0.9500 . ?
C39 C40 1.39(3) . ?
C40 H40 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
Br1 Pd1 Br2 88.80(7) . . ?
P1 Pd1 Br2 173.92(14) . . ?
P1 Pd1 Br1 88.39(12) . . ?
C1 Pd1 Br2 89.9(4) . . ?
C1 Pd1 Br1 172.5(4) . . ?
C1 Pd1 P1 93.6(4) . . ?
C28 P1 Pd1 117.6(3) . . ?
C28A P1 Pd1 113.6(5) . . ?
C29 P1 Pd1 112.7(5) . . ?
C29 P1 C28 104.6(10) . . ?
C29 P1 C28A 90.3(6) . . ?
C35 P1 Pd1 113.5(7) . . ?
C35 P1 C28 97.1(11) . . ?
C35 P1 C28A 114.6(11) . . ?
C35 P1 C29 110.1(9) . . ?
C1 P2 C27 116.8(6) . . ?
C1 P2 C27A 107.7(8) . . ?
C15 P2 C1 112.1(7) . . ?
C15 P2 C27 116.8(7) . . ?
C15A P2 C1 112.1(7) . . ?
C15A P2 C27A 103.6(5) . . ?
C21 P2 C1 111.4(7) . . ?
C21 P2 C15 105.0(7) . . ?
C21 P2 C15A 105.0(7) . . ?
C21 P2 C27 92.0(10) . . ?
C21 P2 C27A 116.8(10) . . ?
Pd1 C1 H1 108.3 . . ?
P2 C1 Pd1 112.4(7) . . ?
P2 C1 H1 108.3 . . ?
C2 C1 Pd1 110.6(11) . . ?
C2 C1 P2 108.8(10) . . ?
C2 C1 H1 108.3 . . ?
O1 C2 C1 122.2(16) . . ?
O1 C2 C3 117.1(17) . . ?
C1 C2 C3 120.7(14) . . ?
C4 C3 C2 124.2(16) . . ?
C4 C3 C8 116.9(17) . . ?
C8 C3 C2 118.8(16) . . ?
C3 C4 H4 119.2 . . ?
C3 C4 C5 121.6(17) . . ?
C5 C4 H4 119.2 . . ?
C4 C5 H5 119.6 . . ?
C4 C5 C6 120.8(17) . . ?
C6 C5 H5 119.6 . . ?
C5 C6 C9 121.1(18) . . ?
C7 C6 C5 116.8(18) . . ?
C7 C6 C9 122.0(18) . . ?
C6 C7 H7 119.3 . . ?
C8 C7 C6 121.3(18) . . ?
C8 C7 H7 119.3 . . ?
C3 C8 H8 118.8 . . ?
C7 C8 C3 122.4(19) . . ?
C7 C8 H8 118.8 . . ?
C10 C9 C6 121.7(19) . . ?
C10 C9 C14 119(2) . . ?
C14 C9 C6 120(2) . . ?
C9 C10 H10 120.3 . . ?
C9 C10 C11 119(2) . . ?
C11 C10 H10 120.3 . . ?
C10 C11 H11 119.7 . . ?
C12 C11 C10 121(3) . . ?
C12 C11 H11 119.7 . . ?
C11 C12 H12 119.2 . . ?
C13 C12 C11 122(3) . . ?
C13 C12 H12 119.2 . . ?
C12 C13 H13 120.3 . . ?
C12 C13 C14 119(3) . . ?
C14 C13 H13 120.3 . . ?
C9 C14 C13 120(2) . . ?
C9 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C16 C15 P2 123.8(7) . . ?
C16 C15 C20 119.97(9) . . ?
C20 C15 P2 116.2(7) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 C15 119.99(8) . . ?
C17 C16 H16 120.0 . . ?
C16 C17 H17 120.0 . . ?
C16 C17 C18 120.00(8) . . ?
C18 C17 H17 120.0 . . ?
C17 C18 H18 120.0 . . ?
C19 C18 C17 119.99(8) . . ?
C19 C18 H18 120.0 . . ?
C18 C19 H19 120.0 . . ?
C20 C19 C18 119.98(8) . . ?
C20 C19 H19 120.0 . . ?
C15 C20 H20 120.0 . . ?
C19 C20 C15 119.97(9) . . ?
C19 C20 H20 120.0 . . ?
C16A C15A P2 123.2(8) . . ?
C20A C15A P2 118(2) . . ?
C20A C15A C16A 119(2) . . ?
C15A C16A H16A 119.9 . . ?
C17A C16A C15A 120.2(7) . . ?
C17A C16A H16A 119.9 . . ?
C16A C17A H17A 120.1 . . ?
C18A C17A C16A 119.8(6) . . ?
C18A C17A H17A 120.1 . . ?
C17A C18A H18A 119.9 . . ?
C17A C18A C19A 120.1(5) . . ?
C19A C18A H18A 119.9 . . ?
C18A C19A H19A 121.1 . . ?
C18A C19A C20A 118(2) . . ?
C20A C19A H19A 121.1 . . ?
C15A C20A C19A 123(4) . . ?
C15A C20A H20A 118.5 . . ?
C19A C20A H20A 118.5 . . ?
C22 C21 P2 118.8(16) . . ?
C26 C21 P2 123.9(13) . . ?
C26 C21 C22 117(2) . . ?
C21 C22 H22 118.4 . . ?
C23 C22 C21 123(2) . . ?
C23 C22 H22 118.4 . . ?
C22 C23 H23 120.7 . . ?
C22 C23 C24 119(2) . . ?
C24 C23 H23 120.7 . . ?
C23 C24 H24 120.4 . . ?
C25 C24 C23 119(3) . . ?
C25 C24 H24 120.4 . . ?
C24 C25 H25 118.9 . . ?
C24 C25 C26 122(2) . . ?
C26 C25 H25 118.9 . . ?
C21 C26 C25 119.5(19) . . ?
C21 C26 H26 120.3 . . ?
C25 C26 H26 120.3 . . ?
P2 C27 H27A 108.2 . . ?
P2 C27 H27B 108.2 . . ?
H27A C27 H27B 107.4 . . ?
C28 C27 P2 116.2(5) . . ?
C28 C27 H27A 108.2 . . ?
C28 C27 H27B 108.2 . . ?
P2 C27A H27C 108.2 . . ?
P2 C27A H27D 108.2 . . ?
H27C C27A H27D 107.4 . . ?
C28A C27A P2 116.2(5) . . ?
C28A C27A H27C 108.2 . . ?
C28A C27A H27D 108.2 . . ?
P1 C28 H28A 108.2 . . ?
P1 C28 H28B 108.2 . . ?
C27 C28 P1 116.2(5) . . ?
C27 C28 H28A 108.2 . . ?
C27 C28 H28B 108.2 . . ?
H28A C28 H28B 107.4 . . ?
P1 C28A H28C 108.2 . . ?
P1 C28A H28D 108.2 . . ?
C27A C28A P1 116.2(5) . . ?
C27A C28A H28C 108.2 . . ?
C27A C28A H28D 108.2 . . ?
H28C C28A H28D 107.4 . . ?
C30 C29 P1 122.5(13) . . ?
C34 C29 P1 120.0(15) . . ?
C34 C29 C30 117.4(17) . . ?
C29 C30 H30 120.7 . . ?
C31 C30 C29 118.6(17) . . ?
C31 C30 H30 120.7 . . ?
C30 C31 H31 120.4 . . ?
C32 C31 C30 119.2(19) . . ?
C32 C31 H31 120.4 . . ?
C31 C32 H32 118.1 . . ?
C33 C32 C31 124(2) . . ?
C33 C32 H32 118.1 . . ?
C32 C33 H33 121.8 . . ?
C32 C33 C34 116(3) . . ?
C34 C33 H33 121.8 . . ?
C29 C34 C33 124(2) . . ?
C29 C34 H34 117.8 . . ?
C33 C34 H34 117.8 . . ?
C36 C35 P1 121.9(19) . . ?
C40 C35 P1 119.4(15) . . ?
C40 C35 C36 119(2) . . ?
C35 C36 H36 120.7 . . ?
C37 C36 C35 119(3) . . ?
C37 C36 H36 120.7 . . ?
C36 C37 H37 119.0 . . ?
C38 C37 C36 122(3) . . ?
C38 C37 H37 119.0 . . ?
C37 C38 H38 120.0 . . ?
C37 C38 C39 120(3) . . ?
C39 C38 H38 120.0 . . ?
C38 C39 H39 119.8 . . ?
C38 C39 C40 120(3) . . ?
C40 C39 H39 119.8 . . ?
C35 C40 H40 119.8 . . ?
C39 C40 C35 120(2) . . ?
C39 C40 H40 119.8 . . ?

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
_geom_hbond_publ_flag
C26 H26 Br2 0.95 2.79 3.68(2) 156.8 . yes
C27 H27B Br1 0.99 2.60 3.442(8) 143.4 8_755 yes
C27A H27C Br1 0.99 2.72 3.633(17) 152.8 8_755 yes
C27A H27D O1 0.99 2.06 2.76(3) 125.5 . yes
C28 H28A O1 0.99 2.45 3.14(3) 125.7 . yes

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 C28 C27 -31.7(19) . . . . ?
Pd1 P1 C28A C27A 55.4(15) . . . . ?
Pd1 P1 C29 C30 -139.9(11) . . . . ?
Pd1 P1 C29 C34 41.9(14) . . . . ?
Pd1 P1 C35 C36 -163.9(19) . . . . ?
Pd1 P1 C35 C40 17.4(19) . . . . ?
Pd1 C1 C2 O1 106.1(16) . . . . ?
Pd1 C1 C2 C3 -75.1(16) . . . . ?
Br2 Pd1 C1 P2 -119.7(7) . . . . ?
Br2 Pd1 C1 C2 118.4(10) . . . . ?
Br1 Pd1 P1 C28 161.7(11) . . . . ?
Br1 Pd1 P1 C28A 140.8(8) . . . . ?
Br1 Pd1 P1 C29 39.9(5) . . . . ?
Br1 Pd1 P1 C35 -86.1(8) . . . . ?
P1 Pd1 C1 P2 55.3(7) . . . . ?
P1 Pd1 C1 C2 -66.5(10) . . . . ?
P1 C29 C30 C31 -176.6(13) . . . . ?
P1 C29 C34 C33 177(2) . . . . ?
P1 C35 C36 C37 -179(2) . . . . ?
P1 C35 C40 C39 178.2(17) . . . . ?
P2 C1 C2 O1 -18(2) . . . . ?
P2 C1 C2 C3 160.9(13) . . . . ?
P2 C15 C16 C17 -179.1(13) . . . . ?
P2 C15 C20 C19 177.2(17) . . . . ?
P2 C15A C16A C17A -176.9(16) . . . . ?
P2 C15A C20A C19A 175(3) . . . . ?
P2 C21 C22 C23 -177.6(17) . . . . ?
P2 C21 C26 C25 180.0(14) . . . . ?
P2 C27 C28 P1 62.2(18) . . . . ?
P2 C27A C28A P1 -62.2(18) . . . . ?
O1 C2 C3 C4 -178.2(18) . . . . ?
O1 C2 C3 C8 3(3) . . . . ?
C1 Pd1 P1 C28 -25.5(12) . . . . ?
C1 Pd1 P1 C28A -46.5(9) . . . . ?
C1 Pd1 P1 C29 -147.3(7) . . . . ?
C1 Pd1 P1 C35 86.7(9) . . . . ?
C1 P2 C15 C16 121.3(13) . . . . ?
C1 P2 C15 C20 -59.5(16) . . . . ?
C1 P2 C15A C16A 97(3) . . . . ?
C1 P2 C15A C20A -82(3) . . . . ?
C1 P2 C21 C22 -174.5(14) . . . . ?
C1 P2 C21 C26 10.2(19) . . . . ?
C1 P2 C27 C28 -25.3(16) . . . . ?
C1 P2 C27A C28A 67.2(15) . . . . ?
C1 C2 C3 C4 3(3) . . . . ?
C1 C2 C3 C8 -175.5(17) . . . . ?
C2 C3 C4 C5 -176.0(17) . . . . ?
C2 C3 C8 C7 177.7(19) . . . . ?
C3 C4 C5 C6 -3(3) . . . . ?
C4 C3 C8 C7 -1(3) . . . . ?
C4 C5 C6 C7 1(3) . . . . ?
C4 C5 C6 C9 179.4(17) . . . . ?
C5 C6 C7 C8 1(3) . . . . ?
C5 C6 C9 C10 -28(3) . . . . ?
C5 C6 C9 C14 154(2) . . . . ?
C6 C7 C8 C3 -1(4) . . . . ?
C6 C9 C10 C11 -176(2) . . . . ?
C6 C9 C14 C13 177(2) . . . . ?
C7 C6 C9 C10 150(2) . . . . ?
C7 C6 C9 C14 -28(3) . . . . ?
C8 C3 C4 C5 3(3) . . . . ?
C9 C6 C7 C8 -178(2) . . . . ?
C9 C10 C11 C12 1(4) . . . . ?
C10 C9 C14 C13 -1(4) . . . . ?
C10 C11 C12 C13 -4(5) . . . . ?
C11 C12 C13 C14 5(5) . . . . ?
C12 C13 C14 C9 -2(4) . . . . ?
C14 C9 C10 C11 2(4) . . . . ?
C15 P2 C1 Pd1 -179.8(6) . . . . ?
C15 P2 C1 C2 -56.9(12) . . . . ?
C15 P2 C21 C22 63.9(16) . . . . ?
C15 P2 C21 C26 -111.4(16) . . . . ?
C15 P2 C27 C28 111.4(12) . . . . ?
C15 C16 C17 C18 0.8(18) . . . . ?
C16 C15 C20 C19 -4(3) . . . . ?
C16 C17 C18 C19 -1(3) . . . . ?
C17 C18 C19 C20 0(3) . . . . ?
C18 C19 C20 C15 3(3) . . . . ?
C20 C15 C16 C17 1.7(17) . . . . ?
C15A P2 C1 Pd1 -179.8(6) . . . . ?
C15A P2 C1 C2 -56.9(12) . . . . ?
C15A P2 C21 C22 63.9(16) . . . . ?
C15A P2 C21 C26 -111.4(16) . . . . ?
C15A P2 C27A C28A -173.9(12) . . . . ?
C15A C16A C17A C18A 0(2) . . . . ?
C16A C15A C20A C19A -4(5) . . . . ?
C16A C17A C18A C19A 1(5) . . . . ?
C17A C18A C19A C20A -3(6) . . . . ?
C18A C19A C20A C15A 4(6) . . . . ?
C20A C15A C16A C17A 2(2) . . . . ?
C21 P2 C1 Pd1 62.9(10) . . . . ?
C21 P2 C1 C2 -174.3(11) . . . . ?
C21 P2 C15 C16 -117.6(14) . . . . ?
C21 P2 C15 C20 61.7(16) . . . . ?
C21 P2 C15A C16A -142(2) . . . . ?
C21 P2 C15A C20A 39(3) . . . . ?
C21 P2 C27 C28 -140.6(13) . . . . ?
C21 P2 C27A C28A -59.0(15) . . . . ?
C21 C22 C23 C24 -1(4) . . . . ?
C22 C21 C26 C25 5(3) . . . . ?
C22 C23 C24 C25 1(4) . . . . ?
C23 C24 C25 C26 1(4) . . . . ?
C24 C25 C26 C21 -5(3) . . . . ?
C26 C21 C22 C23 -2(3) . . . . ?
C27 P2 C1 Pd1 -41.1(13) . . . . ?
C27 P2 C1 C2 81.8(14) . . . . ?
C27 P2 C15 C16 -17.5(16) . . . . ?
C27 P2 C15 C20 161.8(15) . . . . ?
C27 P2 C21 C22 -54.6(16) . . . . ?
C27 P2 C21 C26 130.1(17) . . . . ?
C27A P2 C1 Pd1 -66.4(9) . . . . ?
C27A P2 C1 C2 56.5(13) . . . . ?
C27A P2 C15A C16A -19(3) . . . . ?
C27A P2 C15A C20A 162(3) . . . . ?
C27A P2 C21 C22 -50.2(17) . . . . ?
C27A P2 C21 C26 134.5(15) . . . . ?
C28 P1 C29 C30 91.2(13) . . . . ?
C28 P1 C29 C34 -87.0(14) . . . . ?
C28 P1 C35 C36 -40(2) . . . . ?
C28 P1 C35 C40 141.7(18) . . . . ?
C28A P1 C29 C30 104.3(14) . . . . ?
C28A P1 C29 C34 -73.9(15) . . . . ?
C28A P1 C35 C36 -31(2) . . . . ?
C28A P1 C35 C40 150.2(15) . . . . ?
C29 P1 C28 C27 94.1(15) . . . . ?
C29 P1 C28A C27A 170.4(14) . . . . ?
C29 P1 C35 C36 69(2) . . . . ?
C29 P1 C35 C40 -109.9(17) . . . . ?
C29 C30 C31 C32 -1(3) . . . . ?
C30 C29 C34 C33 -1(3) . . . . ?
C30 C31 C32 C33 -1(4) . . . . ?
C31 C32 C33 C34 1(5) . . . . ?
C32 C33 C34 C29 0(4) . . . . ?
C34 C29 C30 C31 2(2) . . . . ?
C35 P1 C28 C27 -152.9(15) . . . . ?
C35 P1 C28A C27A -77.2(15) . . . . ?
C35 P1 C29 C30 -12.1(15) . . . . ?
C35 P1 C29 C34 169.7(15) . . . . ?
C35 C36 C37 C38 0(5) . . . . ?
C36 C35 C40 C39 -1(3) . . . . ?
C36 C37 C38 C39 1(6) . . . . ?
C37 C38 C39 C40 -1(5) . . . . ?
C38 C39 C40 C35 1(4) . . . . ?
C40 C35 C36 C37 0(4) . . . . ?

_local_rwg_checkCIF_response     
;
PLAT342_ALERT_3_B Low Bond Precision on C-C Bonds ............... 0.03242 Ang.

  RESPONSE:  Due to the disorder of the crystal and the presence of Pd and
             Br atoms
  
PLAT971_ALERT_2_B Check Calcd Residual Density 0.99A From Pd1 2.95 eA-3 
PLAT971_ALERT_2_B Check Calcd Residual Density 1.00A From Pd1 2.85 eA-3 
PLAT971_ALERT_2_B Check Calcd Residual Density 1.17A From Pd1 2.59 eA-3 

  RESPONSE:  Due to the disorder of the crystal
  
PLAT082_ALERT_2_C High R1 Value .................................. 0.12 Report
PLAT084_ALERT_3_C High wR2 Value (i.e. > 0.25) ................... 0.28 Report

  RESPONSE:  Due to the disorder of the crystal and poor quality data
  
PLAT220_ALERT_2_C Non-Solvent Resd 1 C Ueq(max)/Ueq(min) Range 3.6 Ratio 

  RESPONSE:  Due to the disorder of the crystal and poor quality data

PLAT234_ALERT_4_C Large Hirshfeld Difference C1 --C2 .. 0.21 Ang. 

  RESPONSE:  These atoms were correctly assigned. Due to the disorder of
             the crystal and poor quality data
  
PLAT241_ALERT_2_C High MainMol Ueq as Compared to Neighbors of C11 Check 
PLAT241_ALERT_2_C High MainMol Ueq as Compared to Neighbors of C13 Check 
PLAT241_ALERT_2_C High MainMol Ueq as Compared to Neighbors of C24 Check 
PLAT241_ALERT_2_C High MainMol Ueq as Compared to Neighbors of C33 Check 
PLAT241_ALERT_2_C High MainMol Ueq as Compared to Neighbors of C37 Check 
PLAT242_ALERT_2_C Low  MainMol Ueq as Compared to Neighbors of P1 Check 

  RESPONSE:  Due to the disorder of the crystal and poor quality data

PLAT906_ALERT_3_C Large K value in the Analysis of Variance ...... 12.013 Check
PLAT906_ALERT_3_C Large K value in the Analysis of Variance ...... 3.253 Check 

  RESPONSE:  Due to the weak and poor quality data, errors in measuring the
             intensity of data by CCD detectors is largest for low intensity
             data

PLAT911_ALERT_3_C Missing num FCF Refl Between THmin & STh/L= 0.600 13 Report 

  RESPONSE:  Inside Detector rejection region
  
PLAT971_ALERT_2_C Check Calcd Residual Density 0.97A From Pd1 2.46 eA-3 
PLAT971_ALERT_2_C Check Calcd Residual Density 0.94A From Br2 2.22 eA-3 
PLAT971_ALERT_2_C Check Calcd Residual Density 1.08A From Br2 2.21 eA-3 
PLAT971_ALERT_2_C Check Calcd Residual Density 1.21A From Br1 1.91 eA-3 
PLAT971_ALERT_2_C Check Calcd Residual Density 1.08A From Br2 1.68 eA-3 
PLAT971_ALERT_2_C Check Calcd Residual Density 0.99A From Br1 1.64 eA-3 
PLAT972_ALERT_2_C Check Calcd Residual Density 0.97A From Pd1 -2.11 eA-3 
PLAT972_ALERT_2_C Check Calcd Residual Density 0.95A From Pd1 -1.89 eA-3 
PLAT972_ALERT_2_C Check Calcd Residual Density 0.99A From Pd1 -1.80 eA-3 
PLAT972_ALERT_2_C Check Calcd Residual Density 0.98A From Pd1 -1.62 eA-3 

  RESPONSE:  Due to the disorder of the crystal and poor quality data
  
PLAT002_ALERT_2_G Number of Distance or Angle Restraints on AtSite 17 Note 
PLAT003_ALERT_2_G Number of Uiso or Uij Restrained non-H Atoms ... 10 Report 
PLAT083_ALERT_2_G SHELXL Second Parameter in WGHT Unusually Large 191.30 Why ? 
PLAT171_ALERT_4_G The CIF-Embedded .res File Contains EADP Records 7 Report 
PLAT172_ALERT_4_G The CIF-Embedded .res File Contains DFIX Records 5 Report 
PLAT174_ALERT_4_G The CIF-Embedded .res File Contains FLAT Records 2 Report 
PLAT175_ALERT_4_G The CIF-Embedded .res File Contains SAME Records 1 Report 
PLAT186_ALERT_4_G The CIF-Embedded .res File Contains ISOR Records 2 Report 

  RESPONSE:  Due to the disorder of the crystal and poor quality data
  
PLAT301_ALERT_3_G Main Residue Disorder ..............(Resd 1).. 17% Note 

  RESPONSE:  Noted
  
PLAT432_ALERT_2_G Short Inter X...Y Contact C19 .. C37 .. 3.16 Ang. 

  RESPONSE:  Due to the disorder of the crystal
  
PLAT793_ALERT_4_G The Model has Chirality at C1 (Centro SPGR) S Verify 

  RESPONSE:  Noted
  
PLAT860_ALERT_3_G Number of Least-Squares Restraints ............. 96 Note 

  RESPONSE:  Due to the disorder of the crystal 
  
PLAT910_ALERT_3_G Missing num of FCF Reflection(s) Below Theta(Min). 1 Note

  RESPONSE: Behind beamstop
  
PLAT912_ALERT_4_G Missing num of FCF Reflections Above STh/L= 0.600 2 Note 

  RESPONSE:  The detector does not measure all data at high angle
  
PLAT978_ALERT_2_G Number C-C Bonds with Positive Residual Density. 2 Info 

  RESPONSE:  Noted
;
_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 1.534
_oxdiff_exptl_absorpt_empirical_full_min 0.743
####################################################################### 
# 
# 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_rwg2017s22am
_database_code_depnum_ccdc_archive 'CCDC 1576663'
_audit_update_record             
;
2017-09-26 deposited with the CCDC.
2018-04-30 downloaded from the CCDC.
;
_audit_creation_date             2017-09-11
_audit_creation_method           
;
Olex2 1.2
(compiled Aug 10 2017 17:28:52 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C39 H32 Br2 O P2 Pt'
_chemical_formula_sum            'C39 H32 Br2 O P2 Pt'
_chemical_formula_weight         933.49
_chemical_melting_point          ?
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'
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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   14.890(3)
_cell_length_b                   16.582(3)
_cell_length_c                   28.103(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6939(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    18484
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.75
_cell_measurement_theta_min      3.33
_shelx_estimated_absorpt_T_max   0.938
_shelx_estimated_absorpt_T_min   0.564
_exptl_absorpt_coefficient_mu    6.470
_exptl_absorpt_correction_T_max  0.4343
_exptl_absorpt_correction_T_min  0.3516
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'XDS (Kabsch, 1993)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.787
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             3616
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0713
_diffrn_reflns_av_unetI/netI     0.0242
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.919
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            249011
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.919
_diffrn_reflns_theta_full        27.500
_diffrn_reflns_theta_max         31.935
_diffrn_reflns_theta_min         1.450
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.919
_diffrn_measurement_device       synchrotron
_diffrn_measurement_device_type  'ADSC Quantum 210r'
_diffrn_measurement_method       'Phi Scan'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7109
_diffrn_source                   'MX1 Beamline Australian Synchrotron'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8574
_reflns_number_total             11006
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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         2.458
_refine_diff_density_min         -1.716
_refine_diff_density_rms         0.191
_refine_ls_extinction_coef       0.00241(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     407
_refine_ls_number_reflns         11006
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0649
_refine_ls_R_factor_gt           0.0459
_refine_ls_restrained_S_all      1.107
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0529P)²+40.6061P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1176
_refine_ls_wR_factor_ref         0.1272
_refine_special_details          ?
_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(C12) \\sim Ueq: with sigma of 0.05 and sigma for terminal atoms of 0.1
3.a Ternary CH refined with riding coordinates:
 C1(H1)
3.b Secondary CH2 refined with riding coordinates:
 C27(H27A,H27B)
3.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C7(H7), C8(H8), C10(H10), C11(H11), C12(H12), C13(H13),
 C14(H14), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C22(H22), C23(H23),
  C24(H24), C25(H25), C26(H26), C29(H29), C30(H30), C31(H31), C32(H32),
 C33(H33), C35(H35), C36(H36), C37(H37), C38(H38), C39(H39)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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 0.27327(2) 0.45627(2) 0.38362(2) 0.02659(7) Uani 1 1 d . . . . .
Br1 Br 0.19464(4) 0.36634(4) 0.44014(2) 0.03572(13) Uani 1 1 d . . . . .
Br2 Br 0.37823(4) 0.34417(3) 0.36446(2) 0.03726(14) Uani 1 1 d . . . . .
P1 P 0.19026(9) 0.56180(8) 0.40305(5) 0.0286(3) Uani 1 1 d . . . . .
P2 P 0.35935(9) 0.62264(8) 0.36223(5) 0.0283(3) Uani 1 1 d . . . . .
O1 O 0.2314(3) 0.6121(2) 0.29243(16) 0.0378(9) Uani 1 1 d . . . . .
C1 C 0.3361(4) 0.5293(3) 0.33252(18) 0.0277(9) Uani 1 1 d . . . . .
H1 H 0.392294 0.503701 0.320139 0.033 Uiso 1 1 calc R . . . .
C2 C 0.2710(3) 0.5471(3) 0.2931(2) 0.0310(10) Uani 1 1 d . . . . .
C3 C 0.2549(4) 0.4871(4) 0.2538(2) 0.0333(11) Uani 1 1 d . . . . .
C4 C 0.2967(4) 0.4129(4) 0.2514(2) 0.0359(12) Uani 1 1 d . . . . .
H4 H 0.338299 0.397714 0.275445 0.043 Uiso 1 1 calc R . . . .
C5 C 0.2787(4) 0.3603(4) 0.2142(2) 0.0399(13) Uani 1 1 d . . . . .
H5 H 0.307623 0.309274 0.213287 0.048 Uiso 1 1 calc R . . . .
C6 C 0.2185(4) 0.3816(4) 0.1781(2) 0.0401(13) Uani 1 1 d . . . . .
C7 C 0.1779(5) 0.4577(4) 0.1808(2) 0.0433(14) Uani 1 1 d . . . . .
H7 H 0.137819 0.474049 0.156346 0.052 Uiso 1 1 calc R . . . .
C8 C 0.1946(4) 0.5090(4) 0.2180(2) 0.0378(12) Uani 1 1 d . . . . .
H8 H 0.165076 0.559715 0.219438 0.045 Uiso 1 1 calc R . . . .
C9 C 0.1983(4) 0.3254(5) 0.1382(2) 0.0473(16) Uani 1 1 d . . . . .
C10 C 0.2580(5) 0.2663(7) 0.1243(3) 0.068(3) Uani 1 1 d . . . . .
H10 H 0.313708 0.261021 0.140497 0.081 Uiso 1 1 calc R . . . .
C11 C 0.2380(6) 0.2142(8) 0.0867(4) 0.099(5) Uani 1 1 d . . . . .
H11 H 0.278051 0.171809 0.078578 0.119 Uiso 1 1 calc R . . . .
C12 C 0.1586(7) 0.2252(8) 0.0613(3) 0.089(4) Uani 1 1 d . U . . .
H12 H 0.145602 0.191342 0.034883 0.107 Uiso 1 1 calc R . . . .
C13 C 0.0980(6) 0.2853(7) 0.0743(3) 0.072(3) Uani 1 1 d . . . . .
H13 H 0.044070 0.292567 0.056787 0.086 Uiso 1 1 calc R . . . .
C14 C 0.1168(5) 0.3340(5) 0.1126(2) 0.0525(18) Uani 1 1 d . . . . .
H14 H 0.074651 0.373959 0.122085 0.063 Uiso 1 1 calc R . . . .
C15 C 0.4055(3) 0.6951(3) 0.3216(2) 0.0298(10) Uani 1 1 d . . . . .
C16 C 0.3689(4) 0.7709(3) 0.3122(2) 0.0326(11) Uani 1 1 d . . . . .
H16 H 0.316652 0.788642 0.328505 0.039 Uiso 1 1 calc R . . . .
C17 C 0.4096(4) 0.8199(4) 0.2788(2) 0.0362(12) Uani 1 1 d . . . . .
H17 H 0.384955 0.871673 0.272569 0.043 Uiso 1 1 calc R . . . .
C18 C 0.4854(4) 0.7954(4) 0.2542(2) 0.0398(13) Uani 1 1 d . . . . .
H18 H 0.511654 0.829545 0.230889 0.048 Uiso 1 1 calc R . . . .
C19 C 0.5225(4) 0.7204(4) 0.2638(3) 0.0444(14) Uani 1 1 d . . . . .
H19 H 0.574529 0.703141 0.247095 0.053 Uiso 1 1 calc R . . . .
C20 C 0.4843(4) 0.6707(4) 0.2977(2) 0.0395(13) Uani 1 1 d . . . . .
H20 H 0.511064 0.620152 0.304845 0.047 Uiso 1 1 calc R . . . .
C21 C 0.4440(3) 0.6105(3) 0.40744(19) 0.0296(10) Uani 1 1 d . . . . .
C22 C 0.4726(4) 0.6799(4) 0.4314(2) 0.0385(12) Uani 1 1 d . . . . .
H22 H 0.446115 0.730530 0.424221 0.046 Uiso 1 1 calc R . . . .
C23 C 0.5390(4) 0.6749(4) 0.4653(2) 0.0429(14) Uani 1 1 d . . . . .
H23 H 0.557373 0.722083 0.481848 0.051 Uiso 1 1 calc R . . . .
C24 C 0.5794(4) 0.6014(4) 0.4755(2) 0.0438(14) Uani 1 1 d . . . . .
H24 H 0.625137 0.598404 0.498999 0.053 Uiso 1 1 calc R . . . .
C25 C 0.5532(4) 0.5328(4) 0.4514(2) 0.0398(13) Uani 1 1 d . . . . .
H25 H 0.581791 0.482828 0.458040 0.048 Uiso 1 1 calc R . . . .
C26 C 0.4844(4) 0.5361(4) 0.4172(2) 0.0348(11) Uani 1 1 d . . . . .
H26 H 0.465667 0.488753 0.400976 0.042 Uiso 1 1 calc R . . . .
C27 C 0.2554(4) 0.6558(3) 0.3905(2) 0.0322(11) Uani 1 1 d . . . . .
H27A H 0.221287 0.691784 0.368930 0.039 Uiso 1 1 calc R . . . .
H27B H 0.268408 0.685235 0.420319 0.039 Uiso 1 1 calc R . . . .
C28 C 0.1622(4) 0.5715(4) 0.4656(2) 0.0338(11) Uani 1 1 d . . . . .
C29 C 0.0751(4) 0.5846(4) 0.4815(2) 0.0406(13) Uani 1 1 d . . . . .
H29 H 0.027515 0.591306 0.459354 0.049 Uiso 1 1 calc R . . . .
C30 C 0.0580(5) 0.5878(5) 0.5302(2) 0.0473(15) Uani 1 1 d . . . . .
H30 H -0.001197 0.597928 0.541291 0.057 Uiso 1 1 calc R . . . .
C31 C 0.1262(6) 0.5763(6) 0.5623(3) 0.060(2) Uani 1 1 d . . . . .
H31 H 0.114132 0.579854 0.595465 0.072 Uiso 1 1 calc R . . . .
C32 C 0.2123(6) 0.5596(7) 0.5470(3) 0.067(3) Uani 1 1 d . . . . .
H32 H 0.258553 0.548933 0.569390 0.080 Uiso 1 1 calc R . . . .
C33 C 0.2308(4) 0.5583(5) 0.4985(2) 0.0514(18) Uani 1 1 d . . . . .
H33 H 0.290282 0.548512 0.487797 0.062 Uiso 1 1 calc R . . . .
C34 C 0.0858(4) 0.5687(3) 0.3699(2) 0.0309(10) Uani 1 1 d . . . . .
C35 C 0.0375(4) 0.6400(4) 0.3672(2) 0.0394(13) Uani 1 1 d . . . . .
H35 H 0.058843 0.687113 0.382746 0.047 Uiso 1 1 calc R . . . .
C36 C -0.0428(4) 0.6420(4) 0.3416(3) 0.0445(14) Uani 1 1 d . . . . .
H36 H -0.076154 0.690675 0.339278 0.053 Uiso 1 1 calc R . . . .
C37 C -0.0734(4) 0.5731(5) 0.3197(3) 0.0473(15) Uani 1 1 d . . . . .
H37 H -0.128105 0.574677 0.302323 0.057 Uiso 1 1 calc R . . . .
C38 C -0.0263(4) 0.5018(4) 0.3226(3) 0.0473(15) Uani 1 1 d . . . . .
H38 H -0.048602 0.454628 0.307525 0.057 Uiso 1 1 calc R . . . .
C39 C 0.0547(4) 0.4993(4) 0.3478(2) 0.0367(12) Uani 1 1 d . . . . .
H39 H 0.088030 0.450567 0.349767 0.044 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 Br1 2.4734(6) . ?
Pt1 Br2 2.4876(7) . ?
Pt1 P1 2.2109(14) . ?
Pt1 C1 2.098(5) . ?
P1 C27 1.870(6) . ?
P1 C28 1.815(6) . ?
P1 C34 1.817(6) . ?
P2 C1 1.793(5) . ?
P2 C15 1.794(6) . ?
P2 C21 1.801(5) . ?
P2 C27 1.824(6) . ?
O1 C2 1.229(7) . ?
C1 H1 1.0000 . ?
C1 C2 1.501(8) . ?
C2 C3 1.506(8) . ?
C3 C4 1.381(9) . ?
C3 C8 1.396(8) . ?
C4 H4 0.9500 . ?
C4 C5 1.387(8) . ?
C5 H5 0.9500 . ?
C5 C6 1.400(9) . ?
C6 C7 1.401(10) . ?
C6 C9 1.487(9) . ?
C7 H7 0.9500 . ?
C7 C8 1.371(9) . ?
C8 H8 0.9500 . ?
C9 C10 1.380(12) . ?
C9 C14 1.418(10) . ?
C10 H10 0.9500 . ?
C10 C11 1.397(12) . ?
C11 H11 0.9500 . ?
C11 C12 1.394(16) . ?
C12 H12 0.9500 . ?
C12 C13 1.393(15) . ?
C13 H13 0.9500 . ?
C13 C14 1.376(10) . ?
C14 H14 0.9500 . ?
C15 C16 1.396(7) . ?
C15 C20 1.412(8) . ?
C16 H16 0.9500 . ?
C16 C17 1.380(8) . ?
C17 H17 0.9500 . ?
C17 C18 1.385(9) . ?
C18 H18 0.9500 . ?
C18 C19 1.388(9) . ?
C19 H19 0.9500 . ?
C19 C20 1.380(9) . ?
C20 H20 0.9500 . ?
C21 C22 1.398(8) . ?
C21 C26 1.400(8) . ?
C22 H22 0.9500 . ?
C22 C23 1.375(9) . ?
C23 H23 0.9500 . ?
C23 C24 1.389(10) . ?
C24 H24 0.9500 . ?
C24 C25 1.381(9) . ?
C25 H25 0.9500 . ?
C25 C26 1.406(8) . ?
C26 H26 0.9500 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.389(8) . ?
C28 C33 1.395(9) . ?
C29 H29 0.9500 . ?
C29 C30 1.394(9) . ?
C30 H30 0.9500 . ?
C30 C31 1.372(11) . ?
C31 H31 0.9500 . ?
C31 C32 1.380(11) . ?
C32 H32 0.9500 . ?
C32 C33 1.389(10) . ?
C33 H33 0.9500 . ?
C34 C35 1.386(8) . ?
C34 C39 1.386(8) . ?
C35 H35 0.9500 . ?
C35 C36 1.397(8) . ?
C36 H36 0.9500 . ?
C36 C37 1.375(10) . ?
C37 H37 0.9500 . ?
C37 C38 1.377(10) . ?
C38 H38 0.9500 . ?
C38 C39 1.399(8) . ?
C39 H39 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
Br1 Pt1 Br2 89.19(2) . . ?
P1 Pt1 Br1 93.09(4) . . ?
P1 Pt1 Br2 174.98(4) . . ?
C1 Pt1 Br1 176.76(14) . . ?
C1 Pt1 Br2 90.15(14) . . ?
C1 Pt1 P1 87.82(15) . . ?
C27 P1 Pt1 108.84(18) . . ?
C28 P1 Pt1 116.0(2) . . ?
C28 P1 C27 103.2(3) . . ?
C28 P1 C34 107.1(3) . . ?
C34 P1 Pt1 113.66(19) . . ?
C34 P1 C27 107.1(3) . . ?
C1 P2 C15 110.8(2) . . ?
C1 P2 C21 111.5(3) . . ?
C1 P2 C27 107.4(3) . . ?
C15 P2 C21 104.8(2) . . ?
C15 P2 C27 113.6(3) . . ?
C21 P2 C27 108.7(3) . . ?
Pt1 C1 H1 111.5 . . ?
P2 C1 Pt1 105.4(2) . . ?
P2 C1 H1 111.5 . . ?
C2 C1 Pt1 109.3(3) . . ?
C2 C1 P2 107.3(4) . . ?
C2 C1 H1 111.5 . . ?
O1 C2 C1 119.7(5) . . ?
O1 C2 C3 119.4(5) . . ?
C1 C2 C3 120.9(5) . . ?
C4 C3 C2 123.5(5) . . ?
C4 C3 C8 119.1(6) . . ?
C8 C3 C2 117.3(5) . . ?
C3 C4 H4 119.7 . . ?
C3 C4 C5 120.6(6) . . ?
C5 C4 H4 119.7 . . ?
C4 C5 H5 119.6 . . ?
C4 C5 C6 120.8(6) . . ?
C6 C5 H5 119.6 . . ?
C5 C6 C7 117.6(6) . . ?
C5 C6 C9 121.2(7) . . ?
C7 C6 C9 121.2(6) . . ?
C6 C7 H7 119.3 . . ?
C8 C7 C6 121.5(6) . . ?
C8 C7 H7 119.3 . . ?
C3 C8 H8 119.8 . . ?
C7 C8 C3 120.3(6) . . ?
C7 C8 H8 119.8 . . ?
C10 C9 C6 121.9(7) . . ?
C10 C9 C14 118.6(7) . . ?
C14 C9 C6 119.5(7) . . ?
C9 C10 H10 119.5 . . ?
C9 C10 C11 121.1(9) . . ?
C11 C10 H10 119.5 . . ?
C10 C11 H11 120.4 . . ?
C12 C11 C10 119.2(10) . . ?
C12 C11 H11 120.4 . . ?
C11 C12 H12 119.7 . . ?
C13 C12 C11 120.5(8) . . ?
C13 C12 H12 119.7 . . ?
C12 C13 H13 120.2 . . ?
C14 C13 C12 119.7(9) . . ?
C14 C13 H13 120.2 . . ?
C9 C14 H14 119.6 . . ?
C13 C14 C9 120.8(9) . . ?
C13 C14 H14 119.6 . . ?
C16 C15 P2 125.1(4) . . ?
C16 C15 C20 119.4(5) . . ?
C20 C15 P2 115.5(4) . . ?
C15 C16 H16 120.4 . . ?
C17 C16 C15 119.2(5) . . ?
C17 C16 H16 120.4 . . ?
C16 C17 H17 119.2 . . ?
C16 C17 C18 121.6(6) . . ?
C18 C17 H17 119.2 . . ?
C17 C18 H18 120.3 . . ?
C17 C18 C19 119.3(6) . . ?
C19 C18 H18 120.3 . . ?
C18 C19 H19 119.8 . . ?
C20 C19 C18 120.3(6) . . ?
C20 C19 H19 119.8 . . ?
C15 C20 H20 120.0 . . ?
C19 C20 C15 120.0(6) . . ?
C19 C20 H20 120.0 . . ?
C22 C21 P2 117.5(4) . . ?
C22 C21 C26 120.0(5) . . ?
C26 C21 P2 122.5(4) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 C21 120.2(6) . . ?
C23 C22 H22 119.9 . . ?
C22 C23 H23 119.8 . . ?
C22 C23 C24 120.4(6) . . ?
C24 C23 H23 119.8 . . ?
C23 C24 H24 120.0 . . ?
C25 C24 C23 120.0(6) . . ?
C25 C24 H24 120.0 . . ?
C24 C25 H25 119.7 . . ?
C24 C25 C26 120.6(6) . . ?
C26 C25 H25 119.7 . . ?
C21 C26 C25 118.8(5) . . ?
C21 C26 H26 120.6 . . ?
C25 C26 H26 120.6 . . ?
P1 C27 H27A 110.6 . . ?
P1 C27 H27B 110.6 . . ?
P2 C27 P1 105.7(3) . . ?
P2 C27 H27A 110.6 . . ?
P2 C27 H27B 110.6 . . ?
H27A C27 H27B 108.7 . . ?
C29 C28 P1 122.7(5) . . ?
C29 C28 C33 119.7(6) . . ?
C33 C28 P1 117.4(4) . . ?
C28 C29 H29 120.3 . . ?
C28 C29 C30 119.5(6) . . ?
C30 C29 H29 120.3 . . ?
C29 C30 H30 119.8 . . ?
C31 C30 C29 120.4(6) . . ?
C31 C30 H30 119.8 . . ?
C30 C31 H31 119.7 . . ?
C30 C31 C32 120.6(7) . . ?
C32 C31 H31 119.7 . . ?
C31 C32 H32 120.2 . . ?
C31 C32 C33 119.6(8) . . ?
C33 C32 H32 120.2 . . ?
C28 C33 H33 119.9 . . ?
C32 C33 C28 120.1(6) . . ?
C32 C33 H33 119.9 . . ?
C35 C34 P1 121.7(4) . . ?
C35 C34 C39 120.7(5) . . ?
C39 C34 P1 117.6(4) . . ?
C34 C35 H35 120.3 . . ?
C34 C35 C36 119.5(6) . . ?
C36 C35 H35 120.3 . . ?
C35 C36 H36 120.2 . . ?
C37 C36 C35 119.6(6) . . ?
C37 C36 H36 120.2 . . ?
C36 C37 H37 119.4 . . ?
C36 C37 C38 121.2(6) . . ?
C38 C37 H37 119.4 . . ?
C37 C38 H38 120.2 . . ?
C37 C38 C39 119.7(6) . . ?
C39 C38 H38 120.2 . . ?
C34 C39 C38 119.3(6) . . ?
C34 C39 H39 120.3 . . ?
C38 C39 H39 120.3 . . ?

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
_geom_hbond_publ_flag
C26 H26 Br2 0.95 2.91 3.850(6) 168.6 . yes
C27 H27A Br2 0.99 2.93 3.775(6) 143.6 8_665 yes
C35 H35 Br2 0.95 2.82 3.612(6) 142.1 8_665 yes

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 C27 P2 4.6(3) . . . . ?
Pt1 P1 C28 C29 -130.2(5) . . . . ?
Pt1 P1 C28 C33 44.3(6) . . . . ?
Pt1 P1 C34 C35 -162.0(5) . . . . ?
Pt1 P1 C34 C39 19.2(5) . . . . ?
Pt1 C1 C2 O1 99.7(5) . . . . ?
Pt1 C1 C2 C3 -81.5(5) . . . . ?
Br1 Pt1 P1 C27 154.4(2) . . . . ?
Br1 Pt1 P1 C28 38.6(2) . . . . ?
Br1 Pt1 P1 C34 -86.3(2) . . . . ?
Br2 Pt1 C1 P2 -130.4(2) . . . . ?
Br2 Pt1 C1 C2 114.6(3) . . . . ?
P1 Pt1 C1 P2 45.0(2) . . . . ?
P1 Pt1 C1 C2 -70.0(3) . . . . ?
P1 C28 C29 C30 177.1(5) . . . . ?
P1 C28 C33 C32 -175.7(7) . . . . ?
P1 C34 C35 C36 -179.5(5) . . . . ?
P1 C34 C39 C38 178.9(5) . . . . ?
P2 C1 C2 O1 -14.1(6) . . . . ?
P2 C1 C2 C3 164.7(4) . . . . ?
P2 C15 C16 C17 -177.8(4) . . . . ?
P2 C15 C20 C19 176.7(5) . . . . ?
P2 C21 C22 C23 -178.1(5) . . . . ?
P2 C21 C26 C25 176.8(4) . . . . ?
O1 C2 C3 C4 179.5(5) . . . . ?
O1 C2 C3 C8 0.1(8) . . . . ?
C1 Pt1 P1 C27 -28.7(2) . . . . ?
C1 Pt1 P1 C28 -144.5(2) . . . . ?
C1 Pt1 P1 C34 90.6(2) . . . . ?
C1 P2 C15 C16 122.4(5) . . . . ?
C1 P2 C15 C20 -56.8(5) . . . . ?
C1 P2 C21 C22 176.1(4) . . . . ?
C1 P2 C21 C26 -0.4(5) . . . . ?
C1 P2 C27 P1 27.7(4) . . . . ?
C1 C2 C3 C4 0.7(8) . . . . ?
C1 C2 C3 C8 -178.7(5) . . . . ?
C2 C3 C4 C5 179.9(5) . . . . ?
C2 C3 C8 C7 179.0(5) . . . . ?
C3 C4 C5 C6 0.7(9) . . . . ?
C4 C3 C8 C7 -0.5(9) . . . . ?
C4 C5 C6 C7 0.4(9) . . . . ?
C4 C5 C6 C9 -179.7(6) . . . . ?
C5 C6 C7 C8 -1.5(9) . . . . ?
C5 C6 C9 C10 -24.8(11) . . . . ?
C5 C6 C9 C14 157.3(7) . . . . ?
C6 C7 C8 C3 1.6(10) . . . . ?
C6 C9 C10 C11 -179.9(9) . . . . ?
C6 C9 C14 C13 177.2(7) . . . . ?
C7 C6 C9 C10 155.2(8) . . . . ?
C7 C6 C9 C14 -22.8(10) . . . . ?
C8 C3 C4 C5 -0.6(9) . . . . ?
C9 C6 C7 C8 178.5(6) . . . . ?
C9 C10 C11 C12 3.6(18) . . . . ?
C10 C9 C14 C13 -0.9(12) . . . . ?
C10 C11 C12 C13 -2.5(19) . . . . ?
C11 C12 C13 C14 -0.2(17) . . . . ?
C12 C13 C14 C9 1.9(13) . . . . ?
C14 C9 C10 C11 -1.9(15) . . . . ?
C15 P2 C1 Pt1 -175.4(2) . . . . ?
C15 P2 C1 C2 -58.9(4) . . . . ?
C15 P2 C21 C22 56.1(5) . . . . ?
C15 P2 C21 C26 -120.5(5) . . . . ?
C15 P2 C27 P1 150.6(3) . . . . ?
C15 C16 C17 C18 0.5(9) . . . . ?
C16 C15 C20 C19 -2.6(9) . . . . ?
C16 C17 C18 C19 -1.2(9) . . . . ?
C17 C18 C19 C20 0.0(10) . . . . ?
C18 C19 C20 C15 1.9(10) . . . . ?
C20 C15 C16 C17 1.4(8) . . . . ?
C21 P2 C1 Pt1 68.3(3) . . . . ?
C21 P2 C1 C2 -175.3(3) . . . . ?
C21 P2 C15 C16 -117.1(5) . . . . ?
C21 P2 C15 C20 63.6(5) . . . . ?
C21 P2 C27 P1 -93.1(3) . . . . ?
C21 C22 C23 C24 1.2(10) . . . . ?
C22 C21 C26 C25 0.4(9) . . . . ?
C22 C23 C24 C25 0.2(10) . . . . ?
C23 C24 C25 C26 -1.2(10) . . . . ?
C24 C25 C26 C21 1.0(9) . . . . ?
C26 C21 C22 C23 -1.4(9) . . . . ?
C27 P1 C28 C29 110.9(5) . . . . ?
C27 P1 C28 C33 -74.7(6) . . . . ?
C27 P1 C34 C35 -41.7(6) . . . . ?
C27 P1 C34 C39 139.5(5) . . . . ?
C27 P2 C1 Pt1 -50.8(3) . . . . ?
C27 P2 C1 C2 65.6(4) . . . . ?
C27 P2 C15 C16 1.4(6) . . . . ?
C27 P2 C15 C20 -177.9(4) . . . . ?
C27 P2 C21 C22 -65.6(5) . . . . ?
C27 P2 C21 C26 117.8(5) . . . . ?
C28 P1 C27 P2 128.4(3) . . . . ?
C28 P1 C34 C35 68.5(6) . . . . ?
C28 P1 C34 C39 -110.3(5) . . . . ?
C28 C29 C30 C31 -1.5(11) . . . . ?
C29 C28 C33 C32 -1.0(12) . . . . ?
C29 C30 C31 C32 -1.5(14) . . . . ?
C30 C31 C32 C33 3.2(15) . . . . ?
C31 C32 C33 C28 -1.9(15) . . . . ?
C33 C28 C29 C30 2.7(10) . . . . ?
C34 P1 C27 P2 -118.7(3) . . . . ?
C34 P1 C28 C29 -2.0(6) . . . . ?
C34 P1 C28 C33 172.4(5) . . . . ?
C34 C35 C36 C37 0.7(10) . . . . ?
C35 C34 C39 C38 0.1(9) . . . . ?
C35 C36 C37 C38 0.0(11) . . . . ?
C36 C37 C38 C39 -0.6(11) . . . . ?
C37 C38 C39 C34 0.5(10) . . . . ?
C39 C34 C35 C36 -0.7(10) . . . . ?

_local_rwg_checkCIF_report       
;
PLAT971_ALERT_2_B Check Calcd Residual Density 1.07A From Pt1 2.53 eA-3 

  RESPONSE:  This is due to some disorder, or twinning, of the crystal, or
             possible inaccuracy in the absorption correction; only
             multi-scan absorption corrections are available at the
             Australian Synchrotron, gaussian absorption corrections cannot
             be carried out.

RADNW01_ALERT_1_C The radiation wavelength lies outside the expected range for
                  the supplied radiation type. Expected range 0.71065-0.71075
                  Wavelength given = 0.71090 

  RESPONSE: The radiation was tuned to approximate MoKa

PLAT220_ALERT_2_C Non-Solvent Resd 1 C Ueq(max)/Ueq(min) Range 3.6 Ratio 

  RESPONSE:  Atoms of one of the aromatic rings of the biphenyl group were
             affected by disorder, by rotation around the C6-C9 bond. It was
             possible to model this disorder

PLAT241_ALERT_2_C High \^a\/E?MainMol\^a\/E? Ueq as Compared to Neighbors of C11 Check 

  RESPONSE: See PLAT220_ALERT_2_C above

PLAT342_ALERT_3_C Low Bond Precision on C-C Bonds ............... 0.00951 Ang. 

  RESPONSE:  Possible disorder of the crystal and the presence of Pt

PLAT906_ALERT_3_C Large K value in the Analysis of Variance ...... 2.919 Check 

  RESPONSE:  The intensity of weaker reflections can be overestimated by
             CCD detectors

PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L= 0.600 14 Report 

  RESPONSE:  Reflections not measured or removed during processing

PLAT971_ALERT_2_C Check Calcd Residual Density 1.02A From Pt1 2.50 eA-3 
PLAT971_ALERT_2_C Check Calcd Residual Density 1.82A From C39 1.88 eA-3 
PLAT971_ALERT_2_C Check Calcd Residual Density 1.08A From Pt1 1.87 eA-3 
PLAT971_ALERT_2_C Check Calcd Residual Density 1.49A From Pt1 1.65 eA-3 
PLAT971_ALERT_2_C Check Calcd Residual Density 0.97A From Pt1 1.64 eA-3 
PLAT971_ALERT_2_C Check Calcd Residual Density 1.10A From Pt1 1.63 eA-3 
PLAT971_ALERT_2_C Check Calcd Residual Density 1.12A From Pt1 1.63 eA-3 
PLAT971_ALERT_2_C Check Calcd Residual Density 1.03A From Pt1 1.57 eA-3 
PLAT972_ALERT_2_C Check Calcd Residual Density 0.72A From Pt1 -1.71 eA-3 
PLAT972_ALERT_2_C Check Calcd Residual Density 0.85A From Pt1 -1.52 eA-3 
PLAT972_ALERT_2_C Check Calcd Residual Density 0.80A From Pt1 -1.52 eA-3 
PLAT977_ALERT_2_C Check the Negative Difference Density on H16 -0.32 eA-3 
PLAT977_ALERT_2_C Check the Negative Difference Density on H27A -0.39 eA-3 
PLAT977_ALERT_2_C Check the Negative Difference Density on H27B -0.38 eA-3 
PLAT977_ALERT_2_C Check the Negative Difference Density on H35 -0.39 eA-3 

  RESPONSE: See PLAT971_ALERT_2_B above

PLAT978_ALERT_2_C Number C-C Bonds with Positive Residual Density. 0 Info 

  RESPONSE:  Noted

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

  RESPONSE:  The Uij values C11 were close to NPD and were restrained to
             near isotropic values

PLAT083_ALERT_2_G SHELXL Second Parameter in WGHT Unusually Large 40.85 Why ? 

  RESPONSE:  Probably due to disorder of the crystal

PLAT186_ALERT_4_G The CIF-Embedded .res File Contains ISOR Records 1 Report 

  RESPONSE:  see PLAT003_ALERT_2_G above

PLAT232_ALERT_2_G Hirshfeld Test Diff (M-X) Pt1 --Br2 .. 7.3 s.u. 

  RESPONSE:  These atoms were correctly assigned

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

  RESPONSE:  Correct

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

  RESPONSE: see PLAT003_ALERT_2_G above

PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L= 0.600 945 Note 

  RESPONSE:  The detector does not measure all reflections at high theta 
             angles.

PLAT913_ALERT_3_G Missing # of Very Strong Reflections in FCF .... 3 Note 

  RESPONSE:  Possibly due to being removed during processing

PLAT933_ALERT_2_G Number of OMIT Records in Embedded .res File ... 12 Note 

  RESPONSE:  These reflections were removed due to their intensity being much
             greater than the calculated intensity.
;

_olex2_submission_special_instructions 'No special instructions were received'
