# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_dp097c
_database_code_depnum_ccdc_archive 'CCDC 1951817'
loop_
_audit_author_name
_audit_author_address
'Daniel Preston'
;University of Canterbury
New Zealand
;
_audit_update_record             
;
2019-09-06 deposited with the CCDC.	2019-10-17 downloaded from the CCDC.
;
_audit_creation_date             2019-07-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H30 N14 Pd2, 4(B F4), 6(C3 H7 N O)'
_chemical_formula_sum            'C60 H72 B4 F16 N20 O6 Pd2'
_chemical_formula_weight         1729.41
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C42 H30 B4 F16 N14 Pd2'
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'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.1215 3.9337 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   8.7458(3)
_cell_length_b                   9.9923(3)
_cell_length_c                   22.1097(6)
_cell_angle_alpha                95.966(2)
_cell_angle_beta                 90.358(2)
_cell_angle_gamma                111.455(3)
_cell_volume                     1786.50(10)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    10420
_cell_measurement_temperature    119.98(11)
_cell_measurement_theta_max      72.5390
_cell_measurement_theta_min      3.9870
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.996
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.62763
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.607
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             876
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
5 -5 -4 0.0378
-5 5 4 0.0576
0 -6 -3 0.0982
0 6 3 0.0982
1 -1 14 0.0168
-1 1 -14 0.0010
1 -5 9 0.0783
-1 5 -8 0.0684

_exptl_crystal_size_max          0.295
_exptl_crystal_size_mid          0.098
_exptl_crystal_size_min          0.018
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
4.9981 -5.0047 -4.0029 0.0286 0.1071 1.0514
-4.9981 5.0047 4.0029 -0.0286 -0.1071 -1.0514
-0.0046 -6.0031 -3.0215 0.3488 0.8731 0.4605
0.0046 6.0031 3.0215 -0.3488 -0.8731 -0.4605
1.0020 -1.0030 14.0212 0.8293 -0.5420 -0.0812
-1.0020 1.0030 -14.0212 -0.8293 0.5420 0.0812
0.9984 -5.0047 9.0025 0.8948 0.1542 0.2848
-0.9982 5.0046 -8.0010 -0.8392 -0.1923 -0.3045

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0997
_diffrn_reflns_av_unetI/netI     0.0625
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            31571
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.886
_diffrn_reflns_theta_min         4.025
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      119.98(11)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6501
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -62.00 -13.00   1.00    3.00    --  -38.50 -57.00  60.00   49
  2  ω   -107.00 -65.00   1.00    3.00    --  -38.50 -57.00  60.00   42
  3  ω   -103.00 -67.00   1.00    3.00    --  -38.50 -57.00 150.00   36
  4  ω    -84.00  -2.00   1.00    3.00    --  -38.50 125.00  90.00   82
  5  ω    -99.00 -13.00   1.00    3.00    --  -38.50 -57.00 -60.00   86
  6  ω    -54.00 -13.00   1.00    3.00    --  -38.50 -57.00 150.00   41
  7  ω    -89.00  -2.00   1.00    3.00    --  -38.50 125.00 -90.00   87
  8  ω      7.00  32.00   1.00    3.00    --   42.00  89.00-109.51   25
  9  ω     10.00  35.00   1.00    3.00    --   42.00  84.00  -6.72   25
 10  ω     16.00  41.00   1.00    3.00    --   46.00  81.00 160.56   25
 11  ω     19.00  44.00   1.00    3.00    --   50.00  81.00  32.29   25
 12  ω     19.00  44.00   1.00    3.00    --   50.00  81.00  57.91   25
 13  ω     19.00  44.00   1.00    3.00    --   50.00  81.00-137.88   25
 14  ω     26.00  53.00   1.00    3.00    --   54.00  75.00 -60.04   27
 15  ω     29.00  56.00   1.00    3.00    --   58.00  74.00 118.45   27
 16  ω     30.00  59.00   1.00    3.00    --   58.00  77.00 -32.51   29
 17  ω     32.00  64.00   1.00    3.00    --   62.00  77.00-110.31   32
 18  ω     32.00  59.00   1.00    3.00    --   62.00  77.00 148.24   27
 19  ω     36.00  62.00   1.00    3.00    --   66.00  75.00 177.26   26
 20  ω     37.00  80.00   1.00    3.00    --   66.00  76.00  16.90   43
 21  ω     98.00 125.00   1.00    3.00    --   66.00  75.00 177.26   27
 22  ω     41.00  68.00   1.00    3.00    --   70.00  73.00 -18.12   27
 23  ω     91.00 134.00   1.00    3.00    --   70.00  75.00-156.20   43
 24  ω     42.00  74.00   1.00    3.00    --   70.00  75.00-156.20   32
 25  ω     41.00  66.00   1.00    3.00    --   70.00  76.00 -79.12   25
 26  ω     41.00  68.00   1.00    3.00    --   70.00  75.00  67.27   27
 27  ω     49.00  74.00   1.00   12.00    --   74.00  61.00 -81.52   25
 28  ω     48.00  96.00   1.00   12.00    --   74.00  64.00 157.37   48
 29  ω     51.00 131.00   1.00   12.00    --   78.00  66.00  45.88   80
 30  ω     52.00  86.00   1.00   12.00    --   82.00  76.00  83.86   34
 31  ω     62.00  89.00   1.00   12.00    --   82.00  70.00-127.57   27
 32  ω     55.00  82.00   1.00   12.00    --   82.00  66.00 -21.82   27
 33  ω     61.00  93.00   1.00   12.00    --   86.00  69.00 107.43   32
 34  ω     61.00  89.00   1.00   12.00    --   90.00  71.00 -73.53   28
 35  ω     65.00  96.00   1.00   12.00    --   94.00  72.00-164.64   31
 36  ω     68.00 150.00   1.00   12.00    --   94.00  63.00 -47.58   82
 37  ω    118.00 163.00   1.00   12.00    --   94.00  70.00 -22.10   45
 38  ω     66.00  92.00   1.00   12.00    --   94.00  70.00 -22.10   26
 39  ω     99.00 164.00   1.00   12.00    --   94.00  72.00-164.64   65
 40  ω     73.00 128.00   1.00   12.00    --   98.00  57.00-162.24   55
 41  ω     77.00 171.00   1.00   12.00    --  102.86  61.00  30.00   94
 42  ω     80.00 107.00   1.00   12.00    --  102.86  45.00  30.00   27
 43  ω     52.00 104.00   1.00   12.00    --  102.86 -94.00  30.00   52
 44  ω    144.00 171.00   1.00   12.00    --  102.86  77.00 -30.00   27
 45  ω     73.00 150.00   1.00   12.00    --  102.86  77.00-120.00   77
 46  ω     46.00 128.00   1.00   12.00    --  102.86 -61.00-180.00   82
 47  ω     73.00 156.00   1.00   12.00    --  102.86  77.00  60.00   83
 48  ω     30.00  96.00   1.00   12.00    --  102.86 -94.00 120.00   66
 49  ω    105.00 172.00   1.00   12.00    --  102.86  77.00 -90.00   67
 50  ω     77.00 104.00   1.00   12.00    --  102.86  77.00 -90.00   27
 51  ω     39.00  93.00   1.00   12.00    --  102.86-125.00  30.00   54
 52  ω     75.00 107.00   1.00   12.00    --  102.86  77.00 -30.00   32
 53  ω     73.00 148.00   1.00   12.00    --  102.86  77.00 120.00   75
 54  ω    105.00 174.00   1.00   12.00    --  102.86  77.00 150.00   69
 55  ω     73.00  99.00   1.00   12.00    --  102.86  77.00 150.00   26
 56  ω     79.00 118.00   1.00   12.00    --  102.86-125.00 -30.00   39
 57  ω    140.00 174.00   1.00   12.00    --  102.86  77.00-150.00   34
 58  ω     77.00 111.00   1.00   12.00    --  102.86  77.00-150.00   34
 59  ω     76.00 174.00   1.00   12.00    --  102.86  77.00  90.00   98
 60  ω     28.00 103.00   1.00   12.00    --  102.86 -94.00-180.00   75
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0359352000
_diffrn_orient_matrix_UB_12      -0.0860356000
_diffrn_orient_matrix_UB_13      0.0555562000
_diffrn_orient_matrix_UB_21      -0.1353766000
_diffrn_orient_matrix_UB_22      -0.1262001000
_diffrn_orient_matrix_UB_23      -0.0380101000
_diffrn_orient_matrix_UB_31      0.1276100000
_diffrn_orient_matrix_UB_32      -0.0668930000
_diffrn_orient_matrix_UB_33      -0.0196987000
_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                5843
_reflns_number_total             6981
_reflns_odcompleteness_completeness 99.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.65
_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 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_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         1.264
_refine_diff_density_min         -1.467
_refine_diff_density_rms         0.102
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     493
_refine_ls_number_reflns         6981
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0610
_refine_ls_R_factor_gt           0.0487
_refine_ls_restrained_S_all      1.032
_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)+(0.0692P)²+1.6338P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1207
_refine_ls_wR_factor_ref         0.1310
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C10(H10), C16(H16), C7(H7), C14(H14), C21(H21), C12(H12), C5(H5), C20(H20),
 C18(H18), C19(H19), C6(H6), C2(H2), C13(H13), C3(H3), C1(H1), C27(H27),
 C28(H28), C24(H24)
2.b Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C26(H26A,H26B,H26C), C25(H25A,H25B,H25C), C23(H23A,H23B,
 H23C), C30(H30A,H30B,H30C), C29(H29A,H29B,H29C)
;
_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 0.56958(3) 0.45805(3) 0.67696(2) 0.02554(11) Uani 1 1 d . . . . .
F4 F 0.3390(3) 0.8031(3) 0.64491(13) 0.0471(7) Uani 1 1 d . . . . .
F3 F 0.5946(3) 0.7949(3) 0.64694(13) 0.0488(7) Uani 1 1 d . . . . .
F6 F 0.9635(4) 0.6389(4) 0.86099(16) 0.0583(8) Uani 1 1 d . . . . .
F1 F 0.5410(4) 0.9424(4) 0.58812(15) 0.0587(8) Uani 1 1 d . . . . .
N7 N 0.6066(4) -0.2774(3) 0.36603(15) 0.0263(7) Uani 1 1 d . . . . .
F2 F 0.4252(4) 0.7021(4) 0.56117(16) 0.0688(11) Uani 1 1 d . . . . .
F8 F 0.8769(5) 0.7324(4) 0.94582(17) 0.0680(10) Uani 1 1 d . . . . .
F5 F 0.6937(4) 0.5944(4) 0.87125(17) 0.0676(10) Uani 1 1 d . . . . .
N6 N 0.9458(4) 0.4034(3) 0.57983(15) 0.0265(7) Uani 1 1 d . . . . .
N4 N 0.7658(4) 0.4402(4) 0.63493(15) 0.0287(7) Uani 1 1 d . . . . .
N3 N 0.7468(4) 0.6300(3) 0.71727(15) 0.0245(7) Uani 1 1 d . . . . .
F7 F 0.8214(5) 0.4909(4) 0.92860(15) 0.0643(9) Uani 1 1 d . . . . .
N1 N 0.4367(4) 0.5409(4) 0.73368(15) 0.0288(7) Uani 1 1 d . . . . .
N2 N 0.5370(4) 0.6664(4) 0.76810(15) 0.0281(7) Uani 1 1 d . . . . .
O1 O 0.6653(5) 1.0040(4) 0.89513(17) 0.0518(9) Uani 1 1 d . . . . .
O3 O 0.7402(5) -0.1968(4) 0.19186(16) 0.0554(10) Uani 1 1 d . . . . .
O2 O 0.9560(4) 0.2664(4) 0.69718(19) 0.0505(9) Uani 1 1 d . . . . .
N5 N 0.7839(4) 0.3512(4) 0.59062(15) 0.0276(7) Uani 1 1 d . . . . .
C11 C 1.0024(5) 0.3305(4) 0.53101(18) 0.0277(8) Uani 1 1 d . . . . .
C17 C 0.8304(5) -0.0159(4) 0.42434(17) 0.0240(8) Uani 1 1 d . . . . .
N9 N 0.7194(5) 0.1876(4) 0.74875(18) 0.0403(9) Uani 1 1 d . . . . .
C4 C 0.7065(5) 0.7170(4) 0.75860(18) 0.0256(8) Uani 1 1 d . . . . .
C15 C 0.9451(5) 0.1260(4) 0.45480(18) 0.0256(8) Uani 1 1 d . . . . .
C8 C 0.9037(5) 0.6598(4) 0.70081(17) 0.0254(8) Uani 1 1 d . . . . .
C10 C 1.0292(5) 0.5264(4) 0.61735(18) 0.0280(8) Uani 1 1 d . . . . .
H10 H 1.140929 0.582330 0.618343 0.034 Uiso 1 1 calc R . . . .
C16 C 0.8941(5) 0.1978(4) 0.50335(18) 0.0269(8) Uani 1 1 d . . . . .
H16 H 0.788552 0.157216 0.517129 0.032 Uiso 1 1 calc R . . . .
N8 N 0.7223(5) 1.0542(4) 0.99796(19) 0.0456(10) Uani 1 1 d . . . . .
C9 C 0.9119(5) 0.5495(4) 0.65337(18) 0.0258(8) Uani 1 1 d . . . . .
C7 C 1.0271(5) 0.7832(4) 0.72707(18) 0.0288(9) Uani 1 1 d . . . . .
H7 H 1.135527 0.804979 0.716417 0.035 Uiso 1 1 calc R . . . .
C14 C 1.1049(5) 0.1891(5) 0.43530(18) 0.0293(9) Uani 1 1 d . . . . .
H14 H 1.140972 0.141603 0.403393 0.035 Uiso 1 1 calc R . . . .
C21 C 0.6963(5) -0.1043(4) 0.45419(18) 0.0284(9) Uani 1 1 d . . . . .
H21 H 0.679042 -0.075685 0.494117 0.034 Uiso 1 1 calc R . . . .
C12 C 1.1599(5) 0.3948(4) 0.51142(19) 0.0283(9) Uani 1 1 d . . . . .
H12 H 1.230402 0.484332 0.529954 0.034 Uiso 1 1 calc R . . . .
C5 C 0.8237(5) 0.8442(4) 0.78678(19) 0.0295(9) Uani 1 1 d . . . . .
H5 H 0.795393 0.905513 0.815251 0.035 Uiso 1 1 calc R . . . .
C20 C 0.5905(5) -0.2328(4) 0.42470(18) 0.0279(8) Uani 1 1 d . . . . .
H20 H 0.504679 -0.291532 0.445817 0.033 Uiso 1 1 calc R . . . .
C18 C 0.8478(5) -0.0655(5) 0.36460(19) 0.0302(9) Uani 1 1 d . . . . .
H18 H 0.936321 -0.011624 0.343241 0.036 Uiso 1 1 calc R . . . .
C19 C 0.7343(5) -0.1947(4) 0.33664(19) 0.0299(9) Uani 1 1 d . . . . .
H19 H 0.747050 -0.224752 0.296396 0.036 Uiso 1 1 calc R . . . .
C6 C 0.9850(5) 0.8755(4) 0.77039(19) 0.0311(9) Uani 1 1 d . . . . .
H6 H 1.067094 0.959435 0.788495 0.037 Uiso 1 1 calc R . . . .
C2 C 0.2875(5) 0.6267(5) 0.7970(2) 0.0355(10) Uani 1 1 d . . . . .
H2 H 0.197531 0.634677 0.817026 0.043 Uiso 1 1 calc R . . . .
N10 N 0.7542(7) -0.3378(5) 0.1066(2) 0.0608(14) Uani 1 1 d . . . . .
C13 C 1.2098(5) 0.3220(5) 0.4633(2) 0.0319(9) Uani 1 1 d . . . . .
H13 H 1.315369 0.363185 0.449661 0.038 Uiso 1 1 calc R . . . .
C3 C 0.4484(5) 0.7188(5) 0.8066(2) 0.0331(9) Uani 1 1 d . . . . .
H3 H 0.488520 0.801681 0.834329 0.040 Uiso 1 1 calc R . . . .
C1 C 0.2853(5) 0.5188(5) 0.7513(2) 0.0322(9) Uani 1 1 d . . . . .
H1 H 0.191253 0.442270 0.735465 0.039 Uiso 1 1 calc R . . . .
C27 C 0.8185(6) 0.1759(5) 0.7052(3) 0.0453(12) Uani 1 1 d . . . . .
H27 H 0.781331 0.091886 0.678013 0.054 Uiso 1 1 calc R . . . .
C28 C 0.6771(7) -0.2916(6) 0.1495(2) 0.0516(14) Uani 1 1 d . . . . .
H28 H 0.562967 -0.334991 0.147714 0.062 Uiso 1 1 calc R . . . .
C24 C 0.6962(7) 0.9714(6) 0.9442(3) 0.0501(13) Uani 1 1 d . . . . .
H24 H 0.702316 0.880494 0.944418 0.060 Uiso 1 1 calc R . . . .
C22 C 0.7178(7) 1.1982(5) 1.0019(3) 0.0484(13) Uani 1 1 d . . . . .
H22A H 0.824346 1.268126 1.015328 0.073 Uiso 1 1 calc GR . . . .
H22B H 0.638172 1.205722 1.030362 0.073 Uiso 1 1 calc GR . . . .
H22C H 0.688013 1.216299 0.962534 0.073 Uiso 1 1 calc GR . . . .
B1 B 0.4749(6) 0.8099(5) 0.6108(2) 0.0317(10) Uani 1 1 d . . . . .
C26 C 0.5586(7) 0.0758(6) 0.7537(3) 0.0551(14) Uani 1 1 d . . . . .
H26A H 0.540915 -0.001857 0.721780 0.083 Uiso 1 1 calc GR . . . .
H26B H 0.474992 0.115927 0.750112 0.083 Uiso 1 1 calc GR . . . .
H26C H 0.553728 0.039637 0.792489 0.083 Uiso 1 1 calc GR . . . .
C25 C 0.7617(9) 0.3155(6) 0.7925(3) 0.0618(16) Uani 1 1 d . . . . .
H25A H 0.874651 0.376135 0.789041 0.093 Uiso 1 1 calc GR . . . .
H25B H 0.746056 0.287255 0.832935 0.093 Uiso 1 1 calc GR . . . .
H25C H 0.692397 0.367937 0.784684 0.093 Uiso 1 1 calc GR . . . .
C23 C 0.7520(9) 1.0021(8) 1.0543(3) 0.0698(18) Uani 1 1 d . . . . .
H23A H 0.663677 0.995898 1.080764 0.105 Uiso 1 1 calc GR . . . .
H23B H 0.853821 1.068032 1.073847 0.105 Uiso 1 1 calc GR . . . .
H23C H 0.757956 0.908147 1.045299 0.105 Uiso 1 1 calc GR . . . .
B2 B 0.8393(7) 0.6143(6) 0.9022(3) 0.0434(13) Uani 1 1 d . . . . .
C30 C 0.9311(11) -0.2733(12) 0.1041(5) 0.107(3) Uani 1 1 d . . . . .
H30A H 0.958725 -0.215044 0.070958 0.160 Uiso 1 1 calc GR . . . .
H30B H 0.975455 -0.348225 0.098030 0.160 Uiso 1 1 calc GR . . . .
H30C H 0.976607 -0.213681 0.141637 0.160 Uiso 1 1 calc GR . . . .
C29 C 0.6628(15) -0.4522(9) 0.0598(4) 0.144(6) Uani 1 1 d . . . . .
H29A H 0.555070 -0.503532 0.073350 0.216 Uiso 1 1 calc GR . . . .
H29B H 0.719440 -0.517786 0.051823 0.216 Uiso 1 1 calc GR . . . .
H29C H 0.653108 -0.411131 0.023295 0.216 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 N7 2.031(3) 2_656 ?
Pd1 N4 2.012(4) . ?
Pd1 N3 1.966(3) . ?
Pd1 N1 2.028(4) . ?
F4 B1 1.396(5) . ?
F3 B1 1.373(6) . ?
F6 B2 1.391(6) . ?
F1 B1 1.385(6) . ?
N7 C20 1.352(5) . ?
N7 C19 1.341(5) . ?
F2 B1 1.399(5) . ?
F8 B2 1.381(7) . ?
F5 B2 1.381(7) . ?
N6 N5 1.350(5) . ?
N6 C11 1.430(5) . ?
N6 C10 1.362(5) . ?
N4 N5 1.304(5) . ?
N4 C9 1.368(5) . ?
N3 C4 1.333(5) . ?
N3 C8 1.354(5) . ?
F7 B2 1.376(7) . ?
N1 N2 1.382(4) . ?
N1 C1 1.329(5) . ?
N2 C4 1.405(5) . ?
N2 C3 1.346(5) . ?
O1 C24 1.222(7) . ?
O3 C28 1.227(6) . ?
O2 C27 1.239(6) . ?
C11 C16 1.391(5) . ?
C11 C12 1.384(6) . ?
C17 C15 1.491(5) . ?
C17 C21 1.401(6) . ?
C17 C18 1.391(6) . ?
N9 C27 1.324(7) . ?
N9 C26 1.455(6) . ?
N9 C25 1.449(6) . ?
C4 C5 1.389(5) . ?
C15 C16 1.395(6) . ?
C15 C14 1.399(6) . ?
C8 C9 1.462(5) . ?
C8 C7 1.376(5) . ?
C10 C9 1.374(6) . ?
N8 C24 1.342(7) . ?
N8 C22 1.447(7) . ?
N8 C23 1.455(8) . ?
C7 C6 1.404(6) . ?
C14 C13 1.385(6) . ?
C21 C20 1.371(5) . ?
C12 C13 1.388(6) . ?
C5 C6 1.389(6) . ?
C18 C19 1.387(6) . ?
C2 C3 1.371(6) . ?
C2 C1 1.393(6) . ?
N10 C28 1.309(7) . ?
N10 C30 1.447(10) . ?
N10 C29 1.445(9) . ?

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
N4 Pd1 N7 98.39(13) . 2_656 ?
N4 Pd1 N1 159.35(13) . . ?
N3 Pd1 N7 177.69(14) . 2_656 ?
N3 Pd1 N4 79.36(13) . . ?
N3 Pd1 N1 79.99(13) . . ?
N1 Pd1 N7 102.26(13) . 2_656 ?
C20 N7 Pd1 119.8(3) . 2_656 ?
C19 N7 Pd1 121.7(3) . 2_656 ?
C19 N7 C20 118.4(3) . . ?
N5 N6 C11 118.2(3) . . ?
N5 N6 C10 111.7(3) . . ?
C10 N6 C11 130.1(3) . . ?
N5 N4 Pd1 133.8(3) . . ?
N5 N4 C9 111.7(3) . . ?
C9 N4 Pd1 114.3(3) . . ?
C4 N3 Pd1 118.2(3) . . ?
C4 N3 C8 122.1(3) . . ?
C8 N3 Pd1 119.6(3) . . ?
N2 N1 Pd1 111.1(2) . . ?
C1 N1 Pd1 143.3(3) . . ?
C1 N1 N2 105.5(3) . . ?
N1 N2 C4 118.1(3) . . ?
C3 N2 N1 110.7(3) . . ?
C3 N2 C4 131.2(3) . . ?
N4 N5 N6 105.3(3) . . ?
C16 C11 N6 118.3(4) . . ?
C12 C11 N6 119.7(3) . . ?
C12 C11 C16 121.9(4) . . ?
C21 C17 C15 121.3(3) . . ?
C18 C17 C15 122.0(3) . . ?
C18 C17 C21 116.6(3) . . ?
C27 N9 C26 121.9(4) . . ?
C27 N9 C25 121.9(5) . . ?
C25 N9 C26 116.1(5) . . ?
N3 C4 N2 112.6(3) . . ?
N3 C4 C5 121.6(4) . . ?
C5 C4 N2 125.8(4) . . ?
C16 C15 C17 120.3(3) . . ?
C16 C15 C14 119.0(4) . . ?
C14 C15 C17 120.7(3) . . ?
N3 C8 C9 110.6(3) . . ?
N3 C8 C7 119.8(4) . . ?
C7 C8 C9 129.5(4) . . ?
N6 C10 C9 104.7(3) . . ?
C11 C16 C15 119.5(4) . . ?
C24 N8 C22 120.7(5) . . ?
C24 N8 C23 121.7(5) . . ?
C22 N8 C23 117.6(5) . . ?
N4 C9 C8 116.1(3) . . ?
N4 C9 C10 106.6(3) . . ?
C10 C9 C8 137.2(4) . . ?
C8 C7 C6 118.3(4) . . ?
C13 C14 C15 120.3(4) . . ?
C20 C21 C17 120.2(4) . . ?
C11 C12 C13 118.1(4) . . ?
C6 C5 C4 116.8(4) . . ?
N7 C20 C21 122.4(4) . . ?
C19 C18 C17 120.6(4) . . ?
N7 C19 C18 121.8(4) . . ?
C5 C6 C7 121.5(4) . . ?
C3 C2 C1 106.5(4) . . ?
C28 N10 C30 120.8(6) . . ?
C28 N10 C29 120.3(6) . . ?
C29 N10 C30 118.9(7) . . ?
C14 C13 C12 121.2(4) . . ?
N2 C3 C2 106.9(4) . . ?
N1 C1 C2 110.3(4) . . ?
O2 C27 N9 126.2(5) . . ?
O3 C28 N10 126.6(6) . . ?
O1 C24 N8 126.3(5) . . ?
F4 B1 F2 109.3(3) . . ?
F3 B1 F4 109.8(4) . . ?
F3 B1 F1 107.9(4) . . ?
F3 B1 F2 111.4(4) . . ?
F1 B1 F4 110.5(4) . . ?
F1 B1 F2 107.8(4) . . ?
F8 B2 F6 109.7(4) . . ?
F8 B2 F5 109.2(5) . . ?
F5 B2 F6 108.8(5) . . ?
F7 B2 F6 109.5(5) . . ?
F7 B2 F8 110.8(5) . . ?
F7 B2 F5 108.8(5) . . ?

_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 1.854
_oxdiff_exptl_absorpt_empirical_full_min 0.691
####################################################################### 
# 
# 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_dppt2
_database_code_depnum_ccdc_archive 'CCDC 1951818'
loop_
_audit_author_name
_audit_author_address
'Daniel Preston'
;University of Canterbury
New Zealand
;
_audit_update_record             
;
2019-09-06 deposited with the CCDC.	2019-10-17 downloaded from the CCDC.
;
_audit_creation_date             2019-08-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H30 N14 Pt2, 6(C2 H6 O S), 4(B F4)'
_chemical_formula_sum            'C54 H66 B4 F16 N14 O6 Pt2 S6'
_chemical_formula_weight         1936.98
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C42 H30 B4 F16 N14 Pd2'
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'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -4.5932 6.9264 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   8.7843(5)
_cell_length_b                   10.4447(6)
_cell_length_c                   21.2945(12)
_cell_angle_alpha                78.183(5)
_cell_angle_beta                 85.140(5)
_cell_angle_gamma                67.156(5)
_cell_volume                     1762.33(19)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    3880
_cell_measurement_temperature    119.99(13)
_cell_measurement_theta_max      65.9190
_cell_measurement_theta_min      4.2420
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    9.868
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70550
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.825
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             952
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
5 0 -1 0.0407
4 6 4 0.0640
-3 4 4 0.0374
-5 -5 -3 0.0297
-1 -6 -5 0.0223
1 2 -12 0.0084
-1 -2 12 0.0084

_exptl_crystal_size_max          0.102
_exptl_crystal_size_mid          0.079
_exptl_crystal_size_min          0.017
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
5.0025 -0.0024 -1.0086 0.7620 -0.0834 -0.5704
4.0030 6.0088 3.9987 -0.2311 0.0270 -0.9454
-3.0008 4.0087 4.0091 -1.0185 0.1272 0.0150
-5.0033 -5.0065 -2.9961 -0.0614 0.0053 0.9780
-1.0015 -6.0104 -5.0045 0.6898 -0.1065 0.6054
0.9973 1.9980 -12.0207 -0.0773 -0.9733 -0.2036
-0.9973 -1.9980 12.0207 0.0773 0.9733 0.2036

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0752
_diffrn_reflns_av_unetI/netI     0.0989
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            12428
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        61.167
_diffrn_reflns_theta_max         61.167
_diffrn_reflns_theta_min         4.242
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      119.99(13)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6501
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -110.00 -18.00   1.00    9.00    --  -38.50 -37.00 -60.00   92
  2  ω    -72.00  39.00   1.00    9.00    --  -38.50  19.00 120.00  111
  3  ω    -92.00  -2.00   1.00    9.00    --  -38.50 125.00 131.00   90
  4  ω     16.00 110.00   1.00   36.00    --   89.47 -30.00  60.00   94
  5  ω     94.00 159.00   1.00   36.00    --   89.47 125.00  90.00   65
  6  ω     18.00 120.00   1.00   36.00    --   89.47 -77.00  90.00  102
  7  ω     69.00 163.00   1.00   36.00    --   89.47  30.00-120.00   94
  8  ω     23.00 117.00   1.00   36.00    --   89.47-125.00  90.00   94
  9  ω     94.00 159.00   1.00   36.00    --   89.47 125.00 120.00   65
 10  ω     18.00 120.00   1.00   36.00    --   89.47 -77.00-150.00  102
 11  ω     21.00 116.00   1.00   36.00    --   89.47 -61.00-120.00   95
 12  ω     94.00 159.00   1.00   36.00    --   89.47 125.00 150.00   65
 13  ω     69.00 111.00   1.00   36.00    --   89.47  30.00 120.00   42
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1515064000
_diffrn_orient_matrix_UB_12      -0.1368938000
_diffrn_orient_matrix_UB_13      -0.0037555000
_diffrn_orient_matrix_UB_21      -0.0018485000
_diffrn_orient_matrix_UB_22      -0.0432703000
_diffrn_orient_matrix_UB_23      0.0736199000
_diffrn_orient_matrix_UB_31      -0.1151471000
_diffrn_orient_matrix_UB_32      -0.0770301000
_diffrn_orient_matrix_UB_33      -0.0054157000
_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                4230
_reflns_number_total             5344
_reflns_odcompleteness_completeness 98.91
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     62.30
_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 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_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         1.423
_refine_diff_density_min         -1.432
_refine_diff_density_rms         0.153
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.989
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     466
_refine_ls_number_reflns         5344
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0643
_refine_ls_R_factor_gt           0.0447
_refine_ls_restrained_S_all      0.989
_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)+(0.0293P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0913
_refine_ls_wR_factor_ref         0.1006
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C00R(H00R), C00S(H00S), C00T(H00T), C00U(H00U), C00V(H00V), C00X(H00X),
 C00Y(H00Y), C00Z(H00Z), C010(H010), C012(H012), C013(H013), C014(H014),
 C015(H015), C016(H016), C017(H017)
2.b Idealised Me refined as rotating group:
 C018(H01A,H01B,H01C), C019(H01D,H01E,H01F), C01B(H01M,H01N,H01O), C01C(H01P,
 H01Q,H01R), C01D(H01G,H01H,H01I), C01F(H01J,H01K,H01L)
;
_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
Pt01 Pt 0.95347(4) 0.48090(3) 0.32112(2) 0.02299(12) Uani 1 1 d . . . . .
S002 S 0.6772(3) 0.1918(2) 0.26733(13) 0.0401(6) Uani 1 1 d . . . . .
S003 S 0.1395(3) 1.3298(3) 0.14887(13) 0.0470(6) Uani 1 1 d . . . . .
S004 S 0.7942(3) 1.0566(3) 0.02984(13) 0.0483(6) Uani 1 1 d . . . . .
F005 F 0.9265(6) 0.8318(6) 0.3424(3) 0.0466(13) Uani 1 1 d . . . . .
F006 F 1.0904(6) 0.7002(6) 0.4272(3) 0.0576(16) Uani 1 1 d . . . . .
F007 F 1.1826(6) 0.8305(6) 0.3470(3) 0.0505(14) Uani 1 1 d . . . . .
F008 F 0.9829(7) 0.9377(6) 0.4137(3) 0.0532(15) Uani 1 1 d . . . . .
N009 N 0.8739(7) -0.2929(6) 0.6367(3) 0.0228(15) Uani 1 1 d . . . . .
F00A F 0.5291(7) 0.7512(6) 0.1047(3) 0.0541(15) Uani 1 1 d . . . . .
N00B N 1.0943(8) 0.5669(6) 0.2648(3) 0.0252(15) Uani 1 1 d . . . . .
O00C O 0.8783(7) 1.0287(6) 0.0922(3) 0.0403(15) Uani 1 1 d . . . . .
N00D N 0.5647(7) 0.4150(6) 0.4221(3) 0.0227(14) Uani 1 1 d . . . . .
N00E N 0.9999(8) 0.6937(6) 0.2266(3) 0.0254(15) Uani 1 1 d . . . . .
N00F N 0.7806(8) 0.6576(6) 0.2797(3) 0.0231(15) Uani 1 1 d . . . . .
O00G O 0.5734(7) 0.3017(6) 0.3049(3) 0.0394(15) Uani 1 1 d . . . . .
N00H N 0.7287(8) 0.3646(6) 0.4104(3) 0.0256(15) Uani 1 1 d . . . . .
F00I F 0.7475(9) 0.5759(6) 0.1571(3) 0.0682(19) Uani 1 1 d . . . . .
N00J N 0.7558(7) 0.4572(6) 0.3649(3) 0.0206(14) Uani 1 1 d . . . . .
O00K O 0.3056(8) 1.2287(7) 0.1727(3) 0.0489(17) Uani 1 1 d . . . . .
F00L F 0.6838(11) 0.5626(7) 0.0598(3) 0.086(2) Uani 1 1 d . . . . .
C00M C 0.8276(9) 0.7454(7) 0.2351(4) 0.0201(17) Uani 1 1 d . . . . .
C00N C 0.5009(9) 0.3328(8) 0.4722(4) 0.0225(17) Uani 1 1 d . . . . .
C00O C 0.5478(9) 0.1209(8) 0.5498(4) 0.0207(16) Uani 1 1 d . . . . .
C00P C 0.6050(9) 0.5697(8) 0.3461(4) 0.0242(18) Uani 1 1 d . . . . .
F00Q F 0.7838(8) 0.7257(7) 0.0704(4) 0.090(2) Uani 1 1 d . . . . .
C00R C 0.8932(10) -0.2387(8) 0.5751(4) 0.0258(18) Uani 1 1 d . . . . .
H00R H 0.978457 -0.292544 0.551099 0.031 Uiso 1 1 calc R . . . .
C00S C 0.6055(9) 0.1996(8) 0.4997(4) 0.0243(18) Uani 1 1 d . . . . .
H00S H 0.713619 0.162245 0.484947 0.029 Uiso 1 1 calc R . . . .
C00T C 1.0968(10) 0.7545(8) 0.1881(4) 0.0284(19) Uani 1 1 d . . . . .
H00T H 1.061287 0.839901 0.159136 0.034 Uiso 1 1 calc R . . . .
C00U C 0.3377(9) 0.3922(8) 0.4910(4) 0.0229(17) Uani 1 1 d . . . . .
H00U H 0.268664 0.481599 0.470730 0.027 Uiso 1 1 calc R . . . .
C00V C 0.7477(10) -0.2159(8) 0.6697(4) 0.0273(18) Uani 1 1 d . . . . .
H00V H 0.732412 -0.253319 0.712189 0.033 Uiso 1 1 calc R . . . .
C00W C 0.6216(10) 0.6842(8) 0.2963(4) 0.0234(17) Uani 1 1 d . . . . .
C00X C 0.6389(9) -0.0829(8) 0.6432(4) 0.0244(18) Uani 1 1 d . . . . .
H00X H 0.551643 -0.033004 0.667694 0.029 Uiso 1 1 calc R . . . .
C00Y C 0.7899(9) -0.1053(8) 0.5466(4) 0.0224(17) Uani 1 1 d . . . . .
H00Y H 0.808191 -0.069614 0.504123 0.027 Uiso 1 1 calc R . . . .
C00Z C 0.5009(10) 0.8084(8) 0.2664(4) 0.0254(18) Uani 1 1 d . . . . .
H00Z H 0.389880 0.829287 0.276737 0.030 Uiso 1 1 calc R . . . .
C010 C 1.2508(9) 0.5504(8) 0.2481(4) 0.0263(18) Uani 1 1 d . . . . .
H010 H 1.343348 0.473543 0.265432 0.032 Uiso 1 1 calc R . . . .
C011 C 0.6587(9) -0.0236(8) 0.5806(4) 0.0227(17) Uani 1 1 d . . . . .
C012 C 0.5490(10) 0.9005(8) 0.2210(4) 0.0278(19) Uani 1 1 d . . . . .
H012 H 0.469135 0.984648 0.200979 0.033 Uiso 1 1 calc R . . . .
C013 C 0.3849(9) 0.1783(8) 0.5700(4) 0.0250(18) Uani 1 1 d . . . . .
H013 H 0.345196 0.126223 0.603202 0.030 Uiso 1 1 calc R . . . .
C014 C 0.2801(10) 0.3136(8) 0.5411(4) 0.0291(19) Uani 1 1 d . . . . .
H014 H 0.171526 0.351325 0.555414 0.035 Uiso 1 1 calc R . . . .
C015 C 1.2563(10) 0.6635(8) 0.2014(4) 0.0266(18) Uani 1 1 d . . . . .
H015 H 1.350940 0.674940 0.182664 0.032 Uiso 1 1 calc R . . . .
C016 C 0.4847(9) 0.5409(8) 0.3835(4) 0.0219(17) Uani 1 1 d . . . . .
H016 H 0.372105 0.595568 0.382711 0.026 Uiso 1 1 calc R . . . .
C017 C 0.7146(9) 0.8701(8) 0.2045(4) 0.0258(18) Uani 1 1 d . . . . .
H017 H 0.746835 0.932207 0.173798 0.031 Uiso 1 1 calc R . . . .
C018 C 0.6594(12) 0.2751(11) 0.1859(5) 0.048(3) Uani 1 1 d . . . . .
H01A H 0.548871 0.300485 0.171584 0.072 Uiso 1 1 calc GR . . . .
H01B H 0.735941 0.211377 0.160619 0.072 Uiso 1 1 calc GR . . . .
H01C H 0.683533 0.358668 0.181030 0.072 Uiso 1 1 calc GR . . . .
C019 C 0.8856(11) 0.1694(10) 0.2761(5) 0.044(2) Uani 1 1 d . . . . .
H01D H 0.897373 0.258336 0.261365 0.066 Uiso 1 1 calc GR . . . .
H01E H 0.956109 0.101804 0.251177 0.066 Uiso 1 1 calc GR . . . .
H01F H 0.916104 0.135947 0.320459 0.066 Uiso 1 1 calc GR . . . .
B01A B 1.0469(11) 0.8246(10) 0.3819(5) 0.027(2) Uani 1 1 d . . . . .
C01B C 0.7691(14) 1.2313(11) -0.0075(5) 0.054(3) Uani 1 1 d . . . . .
H01M H 0.726144 1.292793 0.023080 0.081 Uiso 1 1 calc GR . . . .
H01N H 0.693611 1.262618 -0.042635 0.081 Uiso 1 1 calc GR . . . .
H01O H 0.874084 1.233132 -0.023281 0.081 Uiso 1 1 calc GR . . . .
C01C C 0.5828(13) 1.0883(12) 0.0488(5) 0.053(3) Uani 1 1 d . . . . .
H01P H 0.572281 1.000782 0.068510 0.080 Uiso 1 1 calc GR . . . .
H01Q H 0.518693 1.127584 0.010229 0.080 Uiso 1 1 calc GR . . . .
H01R H 0.543539 1.153491 0.077922 0.080 Uiso 1 1 calc GR . . . .
C01D C 0.1736(15) 1.4659(11) 0.0897(6) 0.063(3) Uani 1 1 d . . . . .
H01G H 0.235055 1.506969 0.108460 0.094 Uiso 1 1 calc GR . . . .
H01H H 0.069193 1.537666 0.074857 0.094 Uiso 1 1 calc GR . . . .
H01I H 0.234768 1.425667 0.054245 0.094 Uiso 1 1 calc GR . . . .
B01E B 0.6886(15) 0.6498(12) 0.0977(6) 0.045(3) Uani 1 1 d . . . . .
C01F C 0.0699(17) 1.2589(15) 0.0943(7) 0.080(4) Uani 1 1 d . . . . .
H01J H 0.152295 1.232502 0.061593 0.120 Uiso 1 1 calc GR . . . .
H01K H -0.030786 1.328448 0.074826 0.120 Uiso 1 1 calc GR . . . .
H01L H 0.050294 1.176930 0.116560 0.120 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt01 N009 2.039(6) 2_756 ?
Pt01 N00B 1.986(7) . ?
Pt01 N00F 1.968(6) . ?
Pt01 N00J 1.977(6) . ?
S002 O00G 1.493(6) . ?
S002 C018 1.765(11) . ?
S002 C019 1.774(10) . ?
S003 O00K 1.487(7) . ?
S003 C01D 1.797(12) . ?
S003 C01F 1.761(13) . ?
S004 O00C 1.495(7) . ?
S004 C01B 1.770(10) . ?
S004 C01C 1.781(11) . ?
F005 B01A 1.376(11) . ?
F006 B01A 1.389(10) . ?
F007 B01A 1.365(11) . ?
F008 B01A 1.385(11) . ?
N009 C00R 1.343(10) . ?
N009 C00V 1.332(10) . ?
F00A B01E 1.408(13) . ?
N00B N00E 1.387(9) . ?
N00B C010 1.343(10) . ?
N00D N00H 1.349(9) . ?
N00D C00N 1.444(10) . ?
N00D C016 1.356(10) . ?
N00E C00M 1.405(10) . ?
N00E C00T 1.374(10) . ?
N00F C00M 1.336(10) . ?
N00F C00W 1.344(10) . ?
N00H N00J 1.300(9) . ?
F00I B01E 1.366(13) . ?
N00J C00P 1.408(10) . ?
F00L B01E 1.348(13) . ?
C00M C017 1.366(10) . ?
C00N C00S 1.373(11) . ?
C00N C00U 1.383(11) . ?
C00O C00S 1.395(11) . ?
C00O C011 1.490(11) . ?
C00O C013 1.388(11) . ?
C00P C00W 1.472(11) . ?
C00P C016 1.359(11) . ?
F00Q B01E 1.382(14) . ?
C00R C00Y 1.378(11) . ?
C00T C015 1.367(11) . ?
C00U C014 1.394(11) . ?
C00V C00X 1.379(11) . ?
C00W C00Z 1.386(11) . ?
C00X C011 1.377(12) . ?
C00Y C011 1.390(11) . ?
C00Z C012 1.380(12) . ?
C010 C015 1.394(11) . ?
C012 C017 1.393(11) . ?
C013 C014 1.398(11) . ?

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
N00B Pt01 N009 101.3(3) . 2_756 ?
N00F Pt01 N009 177.3(3) . 2_756 ?
N00F Pt01 N00B 80.6(3) . . ?
N00F Pt01 N00J 80.1(3) . . ?
N00J Pt01 N009 98.1(3) . 2_756 ?
N00J Pt01 N00B 160.7(2) . . ?
O00G S002 C018 106.9(4) . . ?
O00G S002 C019 107.0(4) . . ?
C018 S002 C019 96.2(5) . . ?
O00K S003 C01D 106.2(5) . . ?
O00K S003 C01F 109.3(6) . . ?
C01F S003 C01D 95.6(6) . . ?
O00C S004 C01B 106.1(4) . . ?
O00C S004 C01C 106.2(4) . . ?
C01B S004 C01C 98.0(5) . . ?
C00R N009 Pt01 119.6(5) . 2_756 ?
C00V N009 Pt01 122.0(5) . 2_756 ?
C00V N009 C00R 118.2(7) . . ?
N00E N00B Pt01 111.5(4) . . ?
C010 N00B Pt01 144.4(6) . . ?
C010 N00B N00E 104.1(6) . . ?
N00H N00D C00N 118.1(6) . . ?
N00H N00D C016 112.0(6) . . ?
C016 N00D C00N 130.0(6) . . ?
N00B N00E C00M 118.2(6) . . ?
C00T N00E N00B 111.8(6) . . ?
C00T N00E C00M 129.9(6) . . ?
C00M N00F Pt01 117.7(5) . . ?
C00M N00F C00W 122.8(7) . . ?
C00W N00F Pt01 119.5(5) . . ?
N00J N00H N00D 106.6(6) . . ?
N00H N00J Pt01 135.6(5) . . ?
N00H N00J C00P 109.4(6) . . ?
C00P N00J Pt01 114.9(5) . . ?
N00F C00M N00E 111.8(6) . . ?
N00F C00M C017 121.0(7) . . ?
C017 C00M N00E 127.1(7) . . ?
C00S C00N N00D 118.6(7) . . ?
C00S C00N C00U 122.8(7) . . ?
C00U C00N N00D 118.6(7) . . ?
C00S C00O C011 120.5(7) . . ?
C013 C00O C00S 119.1(7) . . ?
C013 C00O C011 120.5(7) . . ?
N00J C00P C00W 114.1(7) . . ?
C016 C00P N00J 107.2(6) . . ?
C016 C00P C00W 138.6(7) . . ?
N009 C00R C00Y 121.7(8) . . ?
C00N C00S C00O 119.3(7) . . ?
C015 C00T N00E 105.7(7) . . ?
C00N C00U C014 117.8(7) . . ?
N009 C00V C00X 122.5(8) . . ?
N00F C00W C00P 111.4(7) . . ?
N00F C00W C00Z 118.9(7) . . ?
C00Z C00W C00P 129.7(7) . . ?
C011 C00X C00V 120.4(8) . . ?
C00R C00Y C011 120.6(7) . . ?
C012 C00Z C00W 118.5(7) . . ?
N00B C010 C015 111.2(7) . . ?
C00X C011 C00O 122.9(7) . . ?
C00X C011 C00Y 116.7(7) . . ?
C00Y C011 C00O 120.5(7) . . ?
C00Z C012 C017 121.5(8) . . ?
C00O C013 C014 120.7(7) . . ?
C00U C014 C013 120.2(8) . . ?
C00T C015 C010 107.3(7) . . ?
N00D C016 C00P 104.9(6) . . ?
C00M C017 C012 117.3(7) . . ?
F005 B01A F006 109.6(7) . . ?
F005 B01A F008 108.4(7) . . ?
F007 B01A F005 110.7(8) . . ?
F007 B01A F006 110.0(7) . . ?
F007 B01A F008 109.6(7) . . ?
F008 B01A F006 108.4(7) . . ?
F00I B01E F00A 108.6(9) . . ?
F00I B01E F00Q 109.9(9) . . ?
F00L B01E F00A 110.2(9) . . ?
F00L B01E F00I 111.0(9) . . ?
F00L B01E F00Q 111.3(10) . . ?
F00Q B01E F00A 105.7(8) . . ?

_olex2_date_sample_data_collection 2019-07-01
_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 1.480
_oxdiff_exptl_absorpt_empirical_full_min 0.699
