# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_acp_035
_database_code_depnum_ccdc_archive 'CCDC 2175042'
loop_
_audit_author_name
_audit_author_address
'Aston Pearcy'
;University of Otago
New Zealand
;
_audit_update_record             
;
2023-06-22 deposited with the CCDC.	2023-07-14 downloaded from the CCDC.
;
_audit_creation_date             2021-11-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H16 N6'
_chemical_formula_sum            'C18 H16 N6'
_chemical_formula_weight         316.37
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C18 H16 N6'
_chemical_oxdiff_usercomment     M372
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'
N N 0.0061 0.0033 '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                   5.6355(5)
_cell_length_b                   9.7050(9)
_cell_length_c                   14.0179(13)
_cell_angle_alpha                87.811(8)
_cell_angle_beta                 79.902(8)
_cell_angle_gamma                87.432(8)
_cell_volume                     753.68(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3291
_cell_measurement_temperature    100.01(11)
_cell_measurement_theta_max      28.9710
_cell_measurement_theta_min      4.1240
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.089
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.03021
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
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    1.394
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             332
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -11 -13 0.0291
7 4 -4 0.1815
-7 -5 3 0.1728
0 14 0 0.0049
0 -1 -20 0.0374
0 1 19 0.0155
0 -14 0 0.0361

_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.429
_exptl_crystal_size_mid          0.063
_exptl_crystal_size_min          0.052
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
-0.2621 -10.7785 -12.5659 0.2228 0.9357 0.2734
7.0613 4.4745 -3.6906 -0.0740 -0.2986 0.9515
-7.0590 -4.7599 3.3460 0.0800 0.3235 -0.9429
-0.4262 13.6158 0.2881 -0.7597 -0.6502 -0.0091
-0.3244 -1.4688 -19.5274 -0.4935 0.7187 0.4898
-0.1163 1.3609 19.3571 0.4771 -0.6952 -0.5377
-0.0014 -13.6577 0.1837 0.7587 0.6492 -0.0544

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0798
_diffrn_reflns_av_unetI/netI     0.0937
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.871
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            9357
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.871
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.402
_diffrn_reflns_theta_min         3.573
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(11)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1725
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.871
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -39.00  63.00   1.00   85.94    --  -10.53  57.00 -60.00  102
  2  ω    -35.00  64.00   1.00   85.94    --  -10.53  38.00  60.00   99
  3  ω    -15.00  30.00   1.00   85.94    --  -10.53 -99.00  60.00   45
  4  ω    -43.00  21.00   1.00   85.94    --  -10.53  77.00-180.00   64
  5  ω    -42.00  22.00   1.00   85.94    --  -10.53 -77.00-150.00   64
  6  ω    -84.00  -5.00   1.00   85.94    --  -10.53 -57.00 -30.00   79
;
_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      0.0395046000
_diffrn_orient_matrix_UB_12      -0.0551666000
_diffrn_orient_matrix_UB_13      0.0287649000
_diffrn_orient_matrix_UB_21      -0.0289840000
_diffrn_orient_matrix_UB_22      -0.0479698000
_diffrn_orient_matrix_UB_23      -0.0327147000
_diffrn_orient_matrix_UB_31      0.1181860000
_diffrn_orient_matrix_UB_32      0.0036069000
_diffrn_orient_matrix_UB_33      -0.0273195000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2447
_reflns_number_total             3626
_reflns_odcompleteness_completeness 99.84
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_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         0.285
_refine_diff_density_min         -0.337
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         3626
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0975
_refine_ls_R_factor_gt           0.0637
_refine_ls_restrained_S_all      1.042
_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)+(0.0518P)²+0.3261P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1400
_refine_ls_wR_factor_ref         0.1621
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C11(H11a,H11b), C4(H4a,H4b)
2.b Aromatic/amide H refined with riding coordinates:
 C12(H12), C18(H18), C15(H15), C9(H9), C1(H1), C17(H17), C16(H16), C7(H7),
 C6(H6), C10(H10), C3(H3), C2(H2)
;
_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
N3 N 0.5257(3) 0.68678(18) 0.15322(12) 0.0169(4) Uani 1 1 d . . . . .
N5 N 0.2233(3) 0.60116(19) 0.10607(14) 0.0208(4) Uani 1 1 d . . . . .
N4 N 0.3132(3) 0.71785(19) 0.12433(13) 0.0211(4) Uani 1 1 d . . . . .
N2 N 0.8238(3) 0.7287(2) 0.62584(13) 0.0217(4) Uani 1 1 d . . . . .
N6 N 0.4409(3) 0.1099(2) 0.13472(14) 0.0238(5) Uani 1 1 d . . . . .
N1 N 1.1294(3) 0.6453(2) 0.69357(14) 0.0268(5) Uani 1 1 d . . . . .
C13 C 0.3795(4) 0.4945(2) 0.12365(15) 0.0165(5) Uani 1 1 d . . . . .
C14 C 0.3316(4) 0.3508(2) 0.11020(14) 0.0168(5) Uani 1 1 d . . . . .
C12 C 0.5723(4) 0.5504(2) 0.15381(15) 0.0177(5) Uani 1 1 d . . . . .
H12 H 0.706808 0.503398 0.171006 0.021 Uiso 1 1 calc R . . . .
C8 C 0.6541(4) 0.8027(2) 0.28866(15) 0.0175(5) Uani 1 1 d . . . . .
C18 C 0.4750(4) 0.2441(2) 0.14243(16) 0.0204(5) Uani 1 1 d . . . . .
H18 H 0.603274 0.268073 0.171281 0.025 Uiso 1 1 calc R . . . .
C15 C 0.1390(4) 0.3130(2) 0.06734(15) 0.0197(5) Uani 1 1 d . . . . .
H15 H 0.038827 0.380261 0.044190 0.024 Uiso 1 1 calc R . . . .
C9 C 0.4607(4) 0.7541(2) 0.35460(16) 0.0222(5) Uani 1 1 d . . . . .
H9 H 0.334166 0.714643 0.332285 0.027 Uiso 1 1 calc R . . . .
C11 C 0.6694(4) 0.7951(2) 0.18037(15) 0.0178(5) Uani 1 1 d . . . . .
H11A H 0.614831 0.883153 0.155259 0.021 Uiso 1 1 calc R . . . .
H11B H 0.836537 0.778658 0.150569 0.021 Uiso 1 1 calc R . . . .
C1 C 0.9930(4) 0.7558(3) 0.67936(16) 0.0232(5) Uani 1 1 d . . . . .
H1 H 1.011198 0.842001 0.703321 0.028 Uiso 1 1 calc R . . . .
C5 C 0.6408(4) 0.8226(2) 0.48921(16) 0.0194(5) Uani 1 1 d . . . . .
C17 C 0.2539(4) 0.0773(2) 0.09341(16) 0.0225(5) Uani 1 1 d . . . . .
H17 H 0.227093 -0.015482 0.087081 0.027 Uiso 1 1 calc R . . . .
C16 C 0.0991(4) 0.1749(2) 0.05974(16) 0.0218(5) Uani 1 1 d . . . . .
H16 H -0.029782 0.147805 0.032446 0.026 Uiso 1 1 calc R . . . .
C7 C 0.8412(4) 0.8607(2) 0.32401(16) 0.0216(5) Uani 1 1 d . . . . .
H7 H 0.972880 0.892970 0.280783 0.026 Uiso 1 1 calc R . . . .
C4 C 0.6404(4) 0.8262(2) 0.59701(16) 0.0227(5) Uani 1 1 d . . . . .
H4A H 0.672364 0.918777 0.613852 0.027 Uiso 1 1 calc R . . . .
H4B H 0.482603 0.802868 0.632128 0.027 Uiso 1 1 calc R . . . .
C6 C 0.8341(4) 0.8711(2) 0.42283(16) 0.0231(5) Uani 1 1 d . . . . .
H6 H 0.960364 0.911092 0.444996 0.028 Uiso 1 1 calc R . . . .
C10 C 0.4541(4) 0.7639(3) 0.45408(16) 0.0236(5) Uani 1 1 d . . . . .
H10 H 0.323175 0.730883 0.497369 0.028 Uiso 1 1 calc R . . . .
C3 C 0.8521(5) 0.5919(3) 0.60574(19) 0.0321(6) Uani 1 1 d . . . . .
H3 H 0.760875 0.542418 0.570694 0.038 Uiso 1 1 calc R . . . .
C2 C 1.0405(5) 0.5426(3) 0.64733(18) 0.0312(6) Uani 1 1 d . . . . .
H2 H 1.100640 0.451743 0.644728 0.037 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
N3 N4 1.348(2) . ?
N3 C12 1.338(3) . ?
N3 C11 1.456(3) . ?
N5 N4 1.313(3) . ?
N5 C13 1.372(3) . ?
N2 C1 1.353(3) . ?
N2 C4 1.468(3) . ?
N2 C3 1.365(3) . ?
N6 C18 1.337(3) . ?
N6 C17 1.343(3) . ?
N1 C1 1.320(3) . ?
N1 C2 1.368(3) . ?
C13 C14 1.458(3) . ?
C13 C12 1.373(3) . ?
C14 C18 1.395(3) . ?
C14 C15 1.398(3) . ?
C8 C9 1.387(3) . ?
C8 C11 1.510(3) . ?
C8 C7 1.390(3) . ?
C15 C16 1.380(3) . ?
C9 C10 1.395(3) . ?
C5 C4 1.513(3) . ?
C5 C6 1.390(3) . ?
C5 C10 1.389(3) . ?
C17 C16 1.385(3) . ?
C7 C6 1.386(3) . ?
C3 C2 1.359(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N4 N3 C11 120.70(17) . . ?
C12 N3 N4 110.87(17) . . ?
C12 N3 C11 128.42(17) . . ?
N4 N5 C13 108.79(17) . . ?
N5 N4 N3 107.32(17) . . ?
C1 N2 C4 126.9(2) . . ?
C1 N2 C3 106.67(19) . . ?
C3 N2 C4 126.4(2) . . ?
C18 N6 C17 116.83(19) . . ?
C1 N1 C2 104.69(19) . . ?
N5 C13 C14 122.36(18) . . ?
N5 C13 C12 107.66(19) . . ?
C12 C13 C14 129.98(19) . . ?
C18 C14 C13 120.70(19) . . ?
C18 C14 C15 117.0(2) . . ?
C15 C14 C13 122.30(19) . . ?
N3 C12 C13 105.36(18) . . ?
C9 C8 C11 122.70(19) . . ?
C9 C8 C7 118.5(2) . . ?
C7 C8 C11 118.83(19) . . ?
N6 C18 C14 124.6(2) . . ?
C16 C15 C14 119.3(2) . . ?
C8 C9 C10 120.6(2) . . ?
N3 C11 C8 112.94(17) . . ?
N1 C1 N2 112.0(2) . . ?
C6 C5 C4 120.8(2) . . ?
C10 C5 C4 120.8(2) . . ?
C10 C5 C6 118.4(2) . . ?
N6 C17 C16 123.3(2) . . ?
C15 C16 C17 118.9(2) . . ?
C6 C7 C8 120.9(2) . . ?
N2 C4 C5 111.02(18) . . ?
C7 C6 C5 120.9(2) . . ?
C5 C10 C9 120.8(2) . . ?
C2 C3 N2 106.1(2) . . ?
C3 C2 N1 110.5(2) . . ?

_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 11.326
_oxdiff_exptl_absorpt_empirical_full_min 0.454
####################################################################### 
# 
# 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_jdc007
_database_code_depnum_ccdc_archive 'CCDC 2175043'
loop_
_audit_author_name
_audit_author_address
'Aston Pearcy'
;University of Otago
New Zealand
;
_audit_update_record             
;
2023-06-22 deposited with the CCDC.	2023-07-14 downloaded from the CCDC.
;
_audit_creation_date             2023-01-12
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C55 H42 N16 Pd, 2(B F4), 2(C4 H9 O)'
_chemical_formula_sum            'C63 H60 B2 F8 N16 O2 Pd'
_chemical_formula_weight         1353.29
_chemical_melting_point          ?
_chemical_oxdiff_formula         C56H48N16PdB2F8
_chemical_oxdiff_usercomment     M404
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                   10.1145(5)
_cell_length_b                   10.5040(6)
_cell_length_c                   17.3505(7)
_cell_angle_alpha                74.354(4)
_cell_angle_beta                 86.080(4)
_cell_angle_gamma                61.495(6)
_cell_volume                     1555.92(16)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    12585
_cell_measurement_temperature    99.98(10)
_cell_measurement_theta_max      76.4870
_cell_measurement_theta_min      4.9661
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.107
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.227
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
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            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.444
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             694
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -5 4 0.0926
-1 0 11 0.0728
0 -2 -11 0.0712
0 -6 -7 0.0875
7 3 0 0.2778
6 5 2 0.2503
-1 -1 10 0.0774
0 0 -11 0.0704
-1 6 5 0.0856
6 5 2 0.2439
0 -5 -8 0.0852
-1 5 8 0.0743
1 6 -2 0.0939
-6 -5 -5 0.2061
-6 -1 -4 0.2008

_exptl_crystal_preparation       
'Slow vapour diffusion of diethyl ether into acetonitrile'
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.198
_exptl_crystal_size_min          0.168
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
-0.1684 -4.9478 3.8234 0.2144 0.8920 -0.3979
-0.8338 0.4213 10.9501 0.9504 0.1764 -0.2563
0.2859 -1.5329 -11.1925 -0.9885 -0.0791 0.1290
-0.0007 -5.5677 -6.8242 -0.7055 0.6691 -0.2338
6.5589 3.0121 0.3660 0.0075 0.3979 0.9174
6.2091 5.0128 2.1197 0.2066 0.0886 0.9744
-1.1057 -1.0718 10.2265 0.8589 0.3557 -0.3686
0.1326 0.2883 -10.6801 -0.9015 -0.3738 0.2181
-0.5747 5.5742 4.9642 0.5559 -0.8063 0.2021
6.0990 5.2383 2.0771 0.2097 0.0366 0.9771
-0.0051 -5.3000 -7.7435 -0.7773 0.5960 -0.2015
-0.5091 4.9513 7.8781 0.7880 -0.6039 0.1196
0.6323 5.7250 -1.7067 -0.0236 -0.8865 0.4622
-5.9679 -4.7728 -4.7201 -0.4252 -0.1791 -0.8872
-5.9237 -1.3134 -3.5046 -0.2441 -0.6868 -0.6846

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0960
_diffrn_reflns_av_unetI/netI     0.0687
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            24535
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.287
_diffrn_reflns_theta_min         4.967
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.98(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3449
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -70.00  31.00   1.00    1.00    --  -42.04  57.00  60.00  101
  2  ω   -114.00 -14.00   1.00    1.00    --  -42.04 -57.00 -90.00  100
  3  ω     18.00 116.00   1.00    1.00    --   42.04  38.00  30.00   98
  4  ω      9.00  42.00   1.00    1.00    --   42.04  80.00-100.24   33
  5  ω      9.00  42.00   1.00    1.00    --   42.04  79.00 122.18   33
  6  ω    -21.00  75.00   1.00    1.00    --   42.04 -77.00 150.00   96
  7  ω      8.00  34.00   1.00    1.00    --   42.04  83.00  46.03   26
  8  ω     30.00 106.00   1.00    2.00    --  112.00 -95.00  90.00   76
  9  ω     36.00 140.00   1.00    2.00    --  112.00 -30.00 120.00  104
 10  ω     84.00 178.00   1.00    2.00    --  112.00  30.00 120.00   94
 11  ω     36.00 145.00   1.00    2.00    --  112.00 -77.00 -60.00  109
 12  ω     35.00 108.00   1.00    2.00    --  112.00-109.00 -27.00   73
 13  ω     39.00 112.00   1.00    2.00    --  112.00-125.00  90.00   73
 14  ω     39.00 138.00   1.00    2.00    --  112.00 -45.00  30.00   99
 15  ω     97.00 178.00   1.00    2.00    --  112.00 125.00 150.00   81
 16  ω     39.00 112.00   1.00    2.00    --  112.00-125.00  30.00   73
 17  ω     36.00 140.00   1.00    2.00    --  112.00 -30.00-120.00  104
 18  ω     97.00 178.00   1.00    2.00    --  112.00 125.00 120.00   81
 19  ω     39.00 112.00   1.00    2.00    --  112.00-125.00-150.00   73
 20  ω     30.00 106.00   1.00    2.00    --  112.00 -95.00-120.00   76
 21  ω     40.00 141.00   1.00    2.00    --  112.00 -61.00 150.00  101
 22  ω    103.00 178.00   1.00    2.00    --  112.00  77.00 120.00   75
 23  ω     39.00 112.00   1.00    2.00    --  112.00-125.00 -90.00   73
 24  ω     86.00 178.00   1.00    2.00    --  112.00  45.00 -90.00   92
 25  ω     39.00 112.00   1.00    2.00    --  112.00-125.00-180.00   73
 26  ω     30.00 106.00   1.00    2.00    --  112.00 -95.00  30.00   76
 27  ω    103.00 178.00   1.00    2.00    --  112.00  77.00-150.00   75
 28  ω     97.00 178.00   1.00    2.00    --  112.00 125.00  30.00   81
 29  ω   -114.00 -14.00   1.00    1.00    --  -42.04 -57.00-180.00  100
 30  ω   -122.00  -1.00   1.00    1.00    --  -42.04 -19.00  60.00  121
 31  ω      9.00  42.00   1.00    1.00    --   42.04  80.00-173.91   33
 32  ω     61.00 131.00   1.00    1.00    --   42.04 178.00  30.00   70
 33  ω      9.00  42.00   1.00    1.00    --   42.04  80.00  63.11   33
 34  ω      8.00  34.00   1.00    1.00    --   42.04  83.00-139.75   26
 35  ω     59.00 119.00   1.00    2.00    --  112.00  15.00  30.00   60
;
_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      -0.0140216000
_diffrn_orient_matrix_UB_12      0.0227128000
_diffrn_orient_matrix_UB_13      0.0848482000
_diffrn_orient_matrix_UB_21      0.1322486000
_diffrn_orient_matrix_UB_22      -0.1598079000
_diffrn_orient_matrix_UB_23      0.0323282000
_diffrn_orient_matrix_UB_31      0.1118054000
_diffrn_orient_matrix_UB_32      0.0632214000
_diffrn_orient_matrix_UB_33      -0.0173283000
_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                6141
_reflns_number_total             6461
_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 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         3.089
_refine_diff_density_min         -1.039
_refine_diff_density_rms         0.204
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.199
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     468
_refine_ls_number_reflns         6461
_refine_ls_number_restraints     68
_refine_ls_R_factor_all          0.0982
_refine_ls_R_factor_gt           0.0948
_refine_ls_restrained_S_all      1.202
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2490
_refine_ls_wR_factor_ref         0.2592
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained planarity
 C4, C00X, C017, C019, C015, C1AA
 with sigma of 0.01
 C00X, C017, C019, C015, C1AA
 with sigma of 0.01
2. Uiso/Uaniso restraints and constraints
C1AA \\sim C015 \\sim C019 \\sim C017 \\sim C4: within 1.7A with sigma of 0.03
and sigma for terminal atoms of 0.06 within 1.7A
Uanis(C1AA) \\sim Ueq: with sigma of 0.05 and sigma for terminal atoms of 0.1
Uanis(C4) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(C2AA) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
3. Rigid body (RIGU) restrains
 C1AA, C019, C015, C4
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C4, C017, C019, C1AA
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Fixed Sof: N00N(0.5) H00W(0.5) H00D(0.5) C4(0.5) H4(0.5) H017(0.5) N11(0.5)
 F1(0.5) F0AA(0.5) F5(0.5) F19(0.5)
 Fixed X: Pd01(0) H008(0.28846) H009(0.165221) H00A(0.11658) H00E(0.52477)
 H00G(0.22974) H00H(0.584829) H00B(0.48502) H00C(0.323071) H00K(0.00034)
 H00L(0.0514) H00Q(0.13402) H00R(0.31704) H00V(0.300361) H00Y(0.19523)
 H00Z(0.15058) H01A(0.482029) H01B(0.46076) H011(0.204909)
 Fixed Y: Pd01(0.5) H008(0.24515) H009(0.674399) H00A(0.318271) H00E(0.19458)
 H00G(0.877419) H00H(0.39029) H00B(1.045) H00C(1.090488) H00K(0.741961)
 H00L(0.774889) H00Q(0.5758) H00R(0.976499) H00V(1.331161) H00Y(1.476688)
 H00Z(1.377041) H01A(-0.13046) H01B(-0.11571) H011(1.128132)
 Fixed Z: Pd01(0.5) H008(0.482889) H009(0.437479) H00A(0.667101)
 H00E(0.439629) H00G(0.40078) H00H(0.39681) H00B(0.355081) H00C(0.38521)
 H00K(0.56091) H00L(0.680241) H00Q(0.793981) H00R(0.22285) H00V(0.27638)
 H00Y(0.14809) H00Z(0.05856) H01A(0.891721) H01B(0.979809) H011(0.0962)
5.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B)
5.b Aromatic/amide H refined with riding coordinates:
 C00W(H00W), C00W(H00D), C4(H4), C1AA(H1AA), C017(H017), C0AA(H0AA)
5.c Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C2AA(H2AA,H2AB,H2AC)
;
_atom_sites_solution_hydrogens   mixed
_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
Pd01 Pd 0.000000 0.500000 0.500000 0.0300(2) Uani 1 2 d S . P . .
N002 N 0.2076(4) 0.4631(4) 0.4640(2) 0.0287(7) Uani 1 1 d . . . . .
N004 N 0.0487(4) 0.5287(5) 0.6036(2) 0.0328(8) Uani 1 1 d . . . . .
N005 N 0.4221(5) 0.8888(5) 0.3638(3) 0.0363(8) Uani 1 1 d . . . . .
N006 N 0.5586(5) 0.7840(5) 0.3507(3) 0.0396(9) Uani 1 1 d . . . . .
N007 N 0.5554(5) 0.6566(5) 0.3666(3) 0.0367(8) Uani 1 1 d . . . . .
C008 C 0.3122(5) 0.3235(5) 0.4645(3) 0.0327(9) Uani 1 1 d . . . . .
H008 H 0.288460 0.245150 0.482889 0.05(2) Uiso 1 1 d . . . . .
C009 C 0.2400(6) 0.5777(5) 0.4382(3) 0.0310(8) Uani 1 1 d . . . . .
H009 H 0.165221 0.674399 0.437479 0.050(19) Uiso 1 1 d . . . . .
C00A C 0.1019(5) 0.4115(6) 0.6697(3) 0.0340(9) Uani 1 1 d . . . . .
H00A H 0.116580 0.318271 0.667101 0.041(17) Uiso 1 1 d . . . . .
C00C C 0.4163(5) 0.6792(5) 0.3892(3) 0.0314(9) Uani 1 1 d . . . . .
C00D C 0.3806(5) 0.5548(5) 0.4134(3) 0.0307(8) Uani 1 1 d . . . . .
C00E C 0.4536(6) 0.2923(5) 0.4394(3) 0.0367(10) Uani 1 1 d . . . . .
H00E H 0.524770 0.194580 0.439629 0.026(13) Uiso 1 1 d . . . . .
C00G C 0.3297(6) 0.8293(5) 0.3873(3) 0.0350(9) Uani 1 1 d . . . . .
H00G H 0.229740 0.877419 0.400780 0.037(16) Uiso 1 1 d . . . . .
C00H C 0.4898(5) 0.4093(6) 0.4135(3) 0.0345(9) Uani 1 1 d . . . . .
H00H H 0.584829 0.390290 0.396810 0.024(12) Uiso 1 1 d . . . . .
C00I C 0.1386(6) 0.4238(7) 0.7427(3) 0.0428(11) Uani 1 1 d . . . . .
C00J C 0.3910(7) 1.0446(6) 0.3470(3) 0.0438(11) Uani 1 1 d . . . . .
H00B H 0.485020 1.045000 0.355081 0.047(18) Uiso 1 1 d . . . . .
H00C H 0.323071 1.090488 0.385210 0.044(17) Uiso 1 1 d . . . . .
C00K C 0.0321(6) 0.6621(6) 0.6068(3) 0.0388(10) Uani 1 1 d . . . . .
H00K H 0.000340 0.741961 0.560910 0.039(15) Uiso 1 1 d . . . . .
C00L C 0.0649(7) 0.6828(7) 0.6777(4) 0.0491(13) Uani 1 1 d . . . . .
H00L H 0.051400 0.774889 0.680241 0.06(2) Uiso 1 1 d . . . . .
N00N N 0.303(4) 0.066(5) 0.901(2) 0.106(13) Uani 0.5 1 d . . P A -1
C00O C 0.3230(7) 1.1374(7) 0.2628(4) 0.0464(12) Uani 1 1 d . . . . .
N00P N 0.2029(10) 0.3013(10) 0.8870(4) 0.0756(19) Uani 1 1 d . . . . .
C00Q C 0.1149(7) 0.5625(8) 0.7464(4) 0.0501(13) Uani 1 1 d . . . . .
H00Q H 0.134020 0.575800 0.793981 0.041(16) Uiso 1 1 d . . . . .
C00R C 0.2930(10) 1.0777(9) 0.2079(4) 0.0618(17) Uani 1 1 d . . . . .
H00R H 0.317040 0.976499 0.222850 0.12(4) Uiso 1 1 d . . . . .
N00S N 0.2708(13) 0.1701(13) 0.9365(5) 0.087(2) Uani 1 1 d . . . . .
C00U C 0.2016(7) 0.2909(8) 0.8111(3) 0.0506(13) Uani 1 1 d . . . . .
C00V C 0.2820(9) 1.2886(8) 0.2404(5) 0.0635(17) Uani 1 1 d . . . . .
H00V H 0.300361 1.331161 0.276380 0.08(3) Uiso 1 1 d . . . . .
C00W C 0.2768(8) 0.1442(8) 0.8142(4) 0.0558(15) Uani 1 1 d . . . . .
H00W H 0.305725 0.101240 0.771457 0.067 Uiso 0.5 1 calc R U P A -1
H00D H 0.289899 0.101636 0.771872 0.067 Uiso 0.5 1 calc R U P A 1
C00X C 0.3172(12) -0.1645(10) 0.9425(5) 0.078(2) Uani 1 1 d . . . . .
C00Y C 0.2203(10) 1.3758(8) 0.1636(6) 0.076(2) Uani 1 1 d . . . . .
H00Y H 0.195230 1.476688 0.148090 0.06(2) Uiso 1 1 d . . . . .
C00Z C 0.1918(11) 1.3187(11) 0.1098(5) 0.079(3) Uani 1 1 d . . . . .
H00Z H 0.150580 1.377041 0.058560 0.052(19) Uiso 1 1 d . . . . .
C010 C 0.4082(12) -0.0922(11) 0.9291(7) 0.088(3) Uani 1 1 d . . . . .
H01A H 0.482029 -0.130460 0.891721 0.12(5) Uiso 1 1 d . . . . .
H01B H 0.460760 -0.115710 0.979809 0.11(4) Uiso 1 1 d . . . . .
C011 C 0.2266(11) 1.1661(11) 0.1325(5) 0.073(2) Uani 1 1 d . . . . .
H011 H 0.204909 1.128132 0.096200 0.040(16) Uiso 1 1 d . . . . .
C015 C 0.1809(17) -0.117(2) 0.9855(6) 0.146(6) Uani 1 1 d . U . . .
C019 C 0.128(2) -0.292(2) 0.9854(8) 0.138(5) Uani 1 1 d . U . . .
C4 C 0.340(3) -0.299(2) 0.9242(10) 0.100(6) Uani 0.5 1 d . U P B -1
H4 H 0.423689 -0.346758 0.896415 0.120 Uiso 0.5 1 calc R U P B -1
C1AA C 0.084(2) -0.170(3) 1.0084(10) 0.157(6) Uani 1 1 d . U . . .
H1AA H -0.001191 -0.127350 1.036203 0.189 Uiso 1 1 calc R U . . .
C017 C 0.239(2) -0.3678(18) 0.9473(9) 0.137(5) Uani 1 1 d . U . . .
H017 H 0.253320 -0.454738 0.935472 0.164 Uiso 0.5 1 calc R U P B -1
N11 N 0.327(2) 0.074(2) 0.8883(11) 0.037(3) Uani 0.5 1 d . . P A 1
F3 F 0.1165(8) 0.1692(7) 0.5948(4) 0.0950(17) Uani 1 1 d . . . . .
F1 F 0.2323(11) 0.0206(12) 0.5166(6) 0.040(2) Uani 0.5 1 d . . P C 2
F2 F 0.2671(6) -0.0784(8) 0.6521(4) 0.121(3) Uani 1 1 d . . . . .
F0AA F 0.083(5) -0.027(5) 0.5975(18) 0.31(3) Uani 0.5 1 d . . P C 2
B4 B 0.1666(7) 0.0216(7) 0.5918(4) 0.0446(13) Uani 1 1 d . . . . .
C5 C 0.0041(15) 0.964(2) 0.2182(8) 0.118(5) Uani 1 1 d . . . . .
H5A H -0.016547 1.022125 0.162987 0.177 Uiso 1 1 calc R U . . .
H5B H 0.056797 0.995713 0.246440 0.177 Uiso 1 1 calc R U . . .
H5C H -0.089175 0.980539 0.242052 0.177 Uiso 1 1 calc R U . . .
O1 O 0.2476(14) 0.7789(18) 0.1974(7) 0.146(5) Uani 1 1 d . . . . .
C2 C 0.1110(15) 0.781(3) 0.2236(8) 0.141(8) Uani 1 1 d . . . . .
H2A H 0.124040 0.718184 0.278039 0.169 Uiso 1 1 calc R U . . .
H2B H 0.069427 0.749442 0.188231 0.169 Uiso 1 1 calc R U . . .
F5 F 0.0307(9) 0.0212(14) 0.5816(6) 0.061(2) Uani 0.5 1 d . . P C 1
F19 F 0.243(3) 0.037(3) 0.5226(16) 0.116(9) Uani 0.5 1 d . . P C 1
C0AA C 0.353(2) 0.652(3) 0.1808(16) 0.207(14) Uani 1 1 d . . . . .
H0AA H 0.333975 0.574040 0.179161 0.248 Uiso 1 1 calc R U . . .
C2AA C 0.4898(19) 0.647(2) 0.1665(10) 0.119(4) Uani 1 1 d . U . . .
H2AA H 0.475028 0.740843 0.130578 0.179 Uiso 1 1 calc R U . . .
H2AB H 0.550825 0.566589 0.142659 0.179 Uiso 1 1 calc R U . . .
H2AC H 0.539657 0.630411 0.216158 0.179 Uiso 1 1 calc R U . . .


_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
Pd01 N002 2.031(4) 2_566 ?
Pd01 N002 2.031(4) . ?
Pd01 N004 2.029(4) 2_566 ?
Pd01 N004 2.029(4) . ?
N002 C008 1.335(6) . ?
N002 C009 1.350(6) . ?
N004 C00A 1.346(6) . ?
N004 C00K 1.346(6) . ?
N005 N006 1.346(6) . ?
N005 C00G 1.340(7) . ?
N005 C00J 1.459(7) . ?
N006 N007 1.307(6) . ?
N007 C00C 1.359(7) . ?
C008 H008 0.935(4) . ?
C008 C00E 1.373(7) . ?
C009 H009 0.930(4) . ?
C009 C00D 1.382(7) . ?
C00A H00A 0.931(5) . ?
C00A C00I 1.399(7) . ?
C00C C00D 1.466(6) . ?
C00C C00G 1.382(7) . ?
C00D C00H 1.394(7) . ?
C00E H00E 0.930(5) . ?
C00E C00H 1.398(7) . ?
C00G H00G 0.937(5) . ?
C00H H00H 0.926(5) . ?
C00I C00Q 1.379(9) . ?
C00I C00U 1.458(8) . ?
C00J H00B 0.972(6) . ?
C00J H00C 0.968(6) . ?
C00J C00O 1.512(8) . ?
C00K H00K 0.926(5) . ?
C00K C00L 1.392(8) . ?
C00L H00L 0.923(6) . ?
C00L C00Q 1.390(10) . ?
N00N N00S 1.30(5) . ?
N00N C00W 1.48(3) . ?
N00N C010 1.44(4) . ?
C00O C00R 1.391(10) . ?
C00O C00V 1.381(9) . ?
N00P N00S 1.283(12) . ?
N00P C00U 1.352(8) . ?
C00Q H00Q 0.921(6) . ?
C00R H00R 0.933(7) . ?
C00R C011 1.376(11) . ?
N00S N11 1.37(2) . ?
C00U C00W 1.341(11) . ?
C00V H00V 0.932(9) . ?
C00V C00Y 1.385(11) . ?
C00W H00W 0.9300 . ?
C00W H00D 0.9300 . ?
C00W N11 1.29(2) . ?
C00X C010 1.422(14) . ?
C00X C015 1.453(18) . ?
C00X C4 1.44(2) . ?
C00Y H00Y 0.927(7) . ?
C00Y C00Z 1.347(15) . ?
C00Z H00Z 0.924(8) . ?
C00Z C011 1.410(13) . ?
C010 H01A 0.963(13) . ?
C010 H01B 0.969(11) . ?
C010 N11 1.51(2) . ?
C011 H011 0.918(9) . ?
C015 C1AA 1.34(2) . ?
C019 C1AA 1.30(3) . ?
C019 C017 1.29(2) . ?
C4 H4 0.9300 . ?
C4 C017 1.49(3) . ?
C1AA H1AA 0.9300 . ?
C017 H017 0.9300 . ?
F3 B4 1.397(8) . ?
F1 B4 1.424(12) . ?
F2 B4 1.328(9) . ?
F0AA B4 1.16(2) . ?
B4 F5 1.400(10) . ?
B4 F19 1.40(3) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C5 C2 1.68(3) . ?
O1 C2 1.418(15) . ?
O1 C0AA 1.34(2) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C0AA H0AA 0.9300 . ?
C0AA C2AA 1.37(3) . ?
C2AA H2AA 0.9600 . ?
C2AA H2AB 0.9600 . ?
C2AA H2AC 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N002 Pd01 N002 180.0 2_566 . ?
N004 Pd01 N002 89.96(15) 2_566 2_566 ?
N004 Pd01 N002 89.96(15) . . ?
N004 Pd01 N002 90.04(15) 2_566 . ?
N004 Pd01 N002 90.04(15) . 2_566 ?
N004 Pd01 N004 180.0 2_566 . ?
C008 N002 Pd01 119.2(3) . . ?
C008 N002 C009 119.8(4) . . ?
C009 N002 Pd01 121.0(3) . . ?
C00A N004 Pd01 119.5(3) . . ?
C00A N004 C00K 119.4(4) . . ?
C00K N004 Pd01 121.1(3) . . ?
N006 N005 C00J 119.3(4) . . ?
C00G N005 N006 111.0(4) . . ?
C00G N005 C00J 129.6(5) . . ?
N007 N006 N005 107.4(4) . . ?
N006 N007 C00C 109.1(4) . . ?
N002 C008 H008 118.9(5) . . ?
N002 C008 C00E 121.7(4) . . ?
C00E C008 H008 119.4(5) . . ?
N002 C009 H009 118.6(5) . . ?
N002 C009 C00D 121.8(4) . . ?
C00D C009 H009 119.6(4) . . ?
N004 C00A H00A 119.5(5) . . ?
N004 C00A C00I 122.2(5) . . ?
C00I C00A H00A 118.2(5) . . ?
N007 C00C C00D 121.4(4) . . ?
N007 C00C C00G 108.0(4) . . ?
C00G C00C C00D 130.6(4) . . ?
C009 C00D C00C 121.2(4) . . ?
C009 C00D C00H 118.5(4) . . ?
C00H C00D C00C 120.3(4) . . ?
C008 C00E H00E 120.6(5) . . ?
C008 C00E C00H 119.3(4) . . ?
C00H C00E H00E 120.1(5) . . ?
N005 C00G C00C 104.6(4) . . ?
N005 C00G H00G 128.1(5) . . ?
C00C C00G H00G 127.3(5) . . ?
C00D C00H C00E 118.9(4) . . ?
C00D C00H H00H 120.6(5) . . ?
C00E C00H H00H 120.5(5) . . ?
C00A C00I C00U 119.5(5) . . ?
C00Q C00I C00A 118.0(5) . . ?
C00Q C00I C00U 122.5(5) . . ?
N005 C00J H00B 108.4(5) . . ?
N005 C00J H00C 108.8(5) . . ?
N005 C00J C00O 113.4(5) . . ?
H00B C00J H00C 107.7(5) . . ?
C00O C00J H00B 109.1(5) . . ?
C00O C00J H00C 109.2(6) . . ?
N004 C00K H00K 120.0(5) . . ?
N004 C00K C00L 121.4(5) . . ?
C00L C00K H00K 118.6(5) . . ?
C00K C00L H00L 121.5(7) . . ?
C00Q C00L C00K 118.8(5) . . ?
C00Q C00L H00L 119.7(6) . . ?
N00S N00N C00W 105(2) . . ?
N00S N00N C010 128(3) . . ?
C010 N00N C00W 121(3) . . ?
C00R C00O C00J 122.4(5) . . ?
C00V C00O C00J 119.2(6) . . ?
C00V C00O C00R 118.4(7) . . ?
N00S N00P C00U 110.7(8) . . ?
C00I C00Q C00L 120.1(5) . . ?
C00I C00Q H00Q 120.4(7) . . ?
C00L C00Q H00Q 119.5(6) . . ?
C00O C00R H00R 119.3(7) . . ?
C011 C00R C00O 121.1(7) . . ?
C011 C00R H00R 119.6(8) . . ?
N00N N00S N11 14.2(17) . . ?
N00P N00S N00N 110.9(16) . . ?
N00P N00S N11 104.2(10) . . ?
N00P C00U C00I 122.0(7) . . ?
C00W C00U C00I 130.7(6) . . ?
C00W C00U N00P 107.1(6) . . ?
C00O C00V H00V 119.9(8) . . ?
C00O C00V C00Y 120.3(8) . . ?
C00Y C00V H00V 119.8(8) . . ?
N00N C00W H00W 127.8 . . ?
N00N C00W H00D 127.2 . . ?
C00U C00W N00N 104.5(19) . . ?
C00U C00W H00W 127.8 . . ?
C00U C00W H00D 127.1 . . ?
H00W C00W H00D 9.7 . . ?
N11 C00W N00N 11.9(18) . . ?
N11 C00W C00U 105.9(10) . . ?
N11 C00W H00W 125.2 . . ?
N11 C00W H00D 127.1 . . ?
C010 C00X C015 123.9(12) . . ?
C010 C00X C4 130.3(15) . . ?
C4 C00X C015 105.7(15) . . ?
C00V C00Y H00Y 120.3(11) . . ?
C00Z C00Y C00V 121.7(7) . . ?
C00Z C00Y H00Y 118.0(9) . . ?
C00Y C00Z H00Z 121.5(10) . . ?
C00Y C00Z C011 119.0(7) . . ?
C011 C00Z H00Z 119.5(11) . . ?
N00N C010 H01A 113.8(16) . . ?
N00N C010 H01B 112(2) . . ?
N00N C010 N11 13.0(16) . . ?
C00X C010 N00N 105.0(15) . . ?
C00X C010 H01A 109.9(12) . . ?
C00X C010 H01B 107.9(8) . . ?
C00X C010 N11 115.6(10) . . ?
H01A C010 H01B 108.4(10) . . ?
N11 C010 H01A 102.0(10) . . ?
N11 C010 H01B 112.7(12) . . ?
C00R C011 C00Z 119.5(8) . . ?
C00R C011 H011 121.7(9) . . ?
C00Z C011 H011 118.8(8) . . ?
C1AA C015 C00X 134.4(19) . . ?
C017 C019 C1AA 135(2) . . ?
C00X C4 H4 118.0 . . ?
C00X C4 C017 124(2) . . ?
C017 C4 H4 118.0 . . ?
C015 C1AA H1AA 125.6 . . ?
C019 C1AA C015 109(2) . . ?
C019 C1AA H1AA 125.6 . . ?
C019 C017 C4 111.9(19) . . ?
C019 C017 H017 124.1 . . ?
C4 C017 H017 124.1 . . ?
N00S N11 C010 117.4(14) . . ?
C00W N11 N00S 111.4(15) . . ?
C00W N11 C010 129.9(14) . . ?
F3 B4 F1 102.3(7) . . ?
F3 B4 F5 102.1(7) . . ?
F3 B4 F19 93.6(11) . . ?
F2 B4 F3 112.0(7) . . ?
F2 B4 F1 111.4(6) . . ?
F2 B4 F5 120.8(8) . . ?
F2 B4 F19 108.6(12) . . ?
F0AA B4 F3 121(3) . . ?
F0AA B4 F1 110(2) . . ?
F0AA B4 F2 100.0(15) . . ?
F19 B4 F5 116.1(13) . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
C0AA O1 C2 116.2(19) . . ?
C5 C2 H2A 111.7 . . ?
C5 C2 H2B 111.7 . . ?
O1 C2 C5 100.2(14) . . ?
O1 C2 H2A 111.7 . . ?
O1 C2 H2B 111.7 . . ?
H2A C2 H2B 109.5 . . ?
O1 C0AA H0AA 123.0 . . ?
O1 C0AA C2AA 114(2) . . ?
C2AA C0AA H0AA 123.0 . . ?
C0AA C2AA H2AA 109.5 . . ?
C0AA C2AA H2AB 109.5 . . ?
C0AA C2AA H2AC 109.5 . . ?
H2AA C2AA H2AB 109.5 . . ?
H2AA C2AA H2AC 109.5 . . ?
H2AB C2AA H2AC 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pd01 N002 C008 C00E 178.8(4) . . . . ?
Pd01 N002 C009 C00D 180.0(3) . . . . ?
Pd01 N004 C00A C00I 179.5(4) . . . . ?
Pd01 N004 C00K C00L 179.8(4) . . . . ?
N002 C008 C00E C00H 0.8(8) . . . . ?
N002 C009 C00D C00C -177.0(4) . . . . ?
N002 C009 C00D C00H 1.6(7) . . . . ?
N004 C00A C00I C00Q 1.7(8) . . . . ?
N004 C00A C00I C00U -177.5(5) . . . . ?
N004 C00K C00L C00Q -0.4(9) . . . . ?
N005 N006 N007 C00C 0.7(6) . . . . ?
N005 C00J C00O C00R 0.4(9) . . . . ?
N005 C00J C00O C00V 177.1(6) . . . . ?
N006 N005 C00G C00C 0.7(6) . . . . ?
N006 N005 C00J C00O 91.5(6) . . . . ?
N006 N007 C00C C00D -178.0(4) . . . . ?
N006 N007 C00C C00G -0.2(5) . . . . ?
N007 C00C C00D C009 178.5(4) . . . . ?
N007 C00C C00D C00H -0.1(7) . . . . ?
N007 C00C C00G N005 -0.3(5) . . . . ?
C008 N002 C009 C00D -1.3(7) . . . . ?
C008 C00E C00H C00D -0.5(7) . . . . ?
C009 N002 C008 C00E 0.1(7) . . . . ?
C009 C00D C00H C00E -0.7(7) . . . . ?
C00A N004 C00K C00L -1.8(7) . . . . ?
C00A C00I C00Q C00L -3.9(9) . . . . ?
C00A C00I C00U N00P -162.5(6) . . . . ?
C00A C00I C00U C00W 23.9(10) . . . . ?
C00C C00D C00H C00E 178.0(4) . . . . ?
C00D C00C C00G N005 177.2(5) . . . . ?
C00G N005 N006 N007 -0.9(6) . . . . ?
C00G N005 C00J C00O -83.9(7) . . . . ?
C00G C00C C00D C009 1.3(8) . . . . ?
C00G C00C C00D C00H -177.3(5) . . . . ?
C00I C00U C00W N00N -177.3(14) . . . . ?
C00I C00U C00W N11 170.5(10) . . . . ?
C00J N005 N006 N007 -177.1(4) . . . . ?
C00J N005 C00G C00C 176.4(5) . . . . ?
C00J C00O C00R C011 177.9(7) . . . . ?
C00J C00O C00V C00Y 179.6(7) . . . . ?
C00K N004 C00A C00I 1.1(7) . . . . ?
C00K C00L C00Q C00I 3.3(9) . . . . ?
N00N N00S N11 C00W 111(10) . . . . ?
N00N N00S N11 C010 -57(9) . . . . ?
N00N C00W N11 N00S -77(12) . . . . ?
N00N C00W N11 C010 89(11) . . . . ?
N00N C010 N11 N00S 56(10) . . . . ?
N00N C010 N11 C00W -110(10) . . . . ?
C00O C00R C011 C00Z 1.6(14) . . . . ?
C00O C00V C00Y C00Z 3.2(14) . . . . ?
N00P N00S N11 C00W -8.7(15) . . . . ?
N00P N00S N11 C010 -177.0(12) . . . . ?
N00P C00U C00W N00N 8.4(15) . . . . ?
N00P C00U C00W N11 -3.8(11) . . . . ?
C00Q C00I C00U N00P 18.3(10) . . . . ?
C00Q C00I C00U C00W -155.3(7) . . . . ?
C00R C00O C00V C00Y -3.5(11) . . . . ?
N00S N00N C00W C00U -12(2) . . . . ?
N00S N00N C00W N11 86(12) . . . . ?
N00S N00N C010 C00X 113(3) . . . . ?
N00S N00N C010 N11 -101(11) . . . . ?
N00S N00P C00U C00I -176.6(7) . . . . ?
N00S N00P C00U C00W -1.6(10) . . . . ?
C00U C00I C00Q C00L 175.3(6) . . . . ?
C00U N00P N00S N00N -7.1(19) . . . . ?
C00U N00P N00S N11 6.0(12) . . . . ?
C00U C00W N11 N00S 7.8(15) . . . . ?
C00U C00W N11 C010 174.1(16) . . . . ?
C00V C00O C00R C011 1.1(12) . . . . ?
C00V C00Y C00Z C011 -0.4(15) . . . . ?
C00W N00N N00S N00P 12(2) . . . . ?
C00W N00N N00S N11 -52(8) . . . . ?
C00W N00N C010 C00X -99(2) . . . . ?
C00W N00N C010 N11 47(8) . . . . ?
C00X C010 N11 N00S 92.4(15) . . . . ?
C00X C010 N11 C00W -73(2) . . . . ?
C00X C015 C1AA C019 0.2(4) . . . . ?
C00X C4 C017 C019 -0.05(14) . . . . ?
C00Y C00Z C011 C00R -2.0(15) . . . . ?
C010 N00N N00S N00P 164(2) . . . . ?
C010 N00N N00S N11 100(10) . . . . ?
C010 N00N C00W C00U -167(2) . . . . ?
C010 N00N C00W N11 -69(11) . . . . ?
C010 C00X C015 C1AA -176.1(8) . . . . ?
C010 C00X C4 C017 175.6(8) . . . . ?
C015 C00X C010 N00N -47(2) . . . . ?
C015 C00X C010 N11 -55.2(14) . . . . ?
C015 C00X C4 C017 0.09(15) . . . . ?
C4 C00X C010 N00N 138.0(19) . . . . ?
C4 C00X C010 N11 130.0(12) . . . . ?
C4 C00X C015 C1AA -0.2(3) . . . . ?
C1AA C019 C017 C4 0.1(2) . . . . ?
C017 C019 C1AA C015 -0.2(3) . . . . ?
C2 O1 C0AA C2AA -171.4(16) . . . . ?
C0AA O1 C2 C5 -168.7(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 2.644
_oxdiff_exptl_absorpt_empirical_full_min 0.640

# start Validation Reply Form
_vrf_PLAT973_jdc007              
;
PROBLEM: Check Calcd Positive Resid. Density on      Pd01       2.38 eA-3 
RESPONSE: Residual density caused by absorption correction problems due to the large crystal.
;
# end Validation Reply Form

# start Validation Reply Form
_vrf_PLAT971_jdc007              
;
PROBLEM: Check Calcd Resid. Dens.  0.78Ang From Pd01            3.16 eA-3 
RESPONSE: Residual density caused by absorption correction problems due to the large crystal.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_TXLPdMI4
_database_code_depnum_ccdc_archive 'CCDC 2175046'
loop_
_audit_author_name
_audit_author_address
'Aston Pearcy'
;University of Otago
New Zealand
;
_audit_update_record             
;
2023-06-22 deposited with the CCDC.	2023-07-14 downloaded from the CCDC.
;
_audit_creation_date             2023-05-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_chemical_formula_moiety         'C16 H24 N8 Pd, 2(B F4)'
_chemical_formula_sum            'C16 H24 B2 F8 N8 Pd'
_chemical_formula_weight         608.47
_chemical_oxdiff_formula         'C16 H24 B2 F8 N8 Pd'
_chemical_oxdiff_usercomment     L1012
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.01920 0.00962 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
B 0.00963 0.00408 2.05450 1.33260 1.09790 0.70680 23.21850 1.02100 60.34980
0.14030 -0.193200007081
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
F 0.07537 0.05506 3.53920 2.64120 1.51700 1.02430 10.28250 4.29440 0.26150
26.14760 0.277599990368
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.03256 0.01839 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Pd 0.17446 3.99061 19.33190 15.50170 5.29537 0.60584 0.69866 7.98929 25.20520
76.89860 5.26593017578
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

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

_symmetry_Int_Tables_number      14
_cell_length_a                   7.9819(1)
_cell_length_b                   10.3824(1)
_cell_length_c                   14.2482(3)
_cell_angle_alpha                90
_cell_angle_beta                 94.673(2)
_cell_angle_gamma                90
_cell_volume                     1176.84(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8964
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      72.6660
_cell_measurement_theta_min      4.2480
_exptl_absorpt_coefficient_mu    7.155
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.167
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
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_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.7169
_exptl_crystal_description       irregular
_exptl_crystal_F_000             610.6729
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
2 0 9 0.1444
-3 0 -8 0.0998
5 0 4 0.2394
-5 0 4 0.2854
0 6 4 0.1008
0 -6 -5 0.0998
-1 7 -1 0.0891
-2 -6 2 0.1565
0 4 -7 0.1440
2 6 -2 0.1985
2 1 -9 0.1680
1 0 9 0.1369
1 -3 -8 0.1426
4 -4 0 0.2112
1 -6 -5 0.0968
-1 -6 -4 0.0983

_exptl_crystal_size_max          0.591
_exptl_crystal_size_mid          0.324
_exptl_crystal_size_min          0.208
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
2.0015 -0.0357 8.9994 0.0358 0.0111 -1.0783
-3.0009 0.0398 -7.9976 -0.1578 -0.1855 1.0548
4.9992 -0.0430 3.9933 0.4396 0.5957 -0.8033
-4.9973 0.0230 4.0089 -0.5910 -0.8412 -0.0151
0.0164 5.9880 4.0263 0.6523 -0.6350 -0.3899
-0.0167 -5.9855 -5.0266 -0.6334 0.6657 0.4922
-0.9819 7.0068 -0.9693 0.7652 -0.7106 0.2036
-2.0143 -5.9898 1.9785 -0.9719 0.1634 -0.0663
0.0086 4.0162 -6.9851 0.6178 -0.1266 0.7290
2.0143 5.9898 -1.9785 0.9719 -0.1634 0.0663
1.9997 1.0090 -9.0014 0.4977 0.4783 0.7663
1.0018 -0.0291 9.0009 -0.0672 -0.1326 -0.9995
0.9900 -2.9856 -8.0164 -0.1096 0.6453 0.7299
3.9883 -4.0251 -0.0231 -0.0731 0.9162 -0.3281
0.9830 -5.9921 -5.0282 -0.5303 0.8094 0.4134
-1.0161 -5.9814 -4.0248 -0.7553 0.4913 0.4687

_diffrn_reflns_av_R_equivalents  0.0310
_diffrn_reflns_av_unetI/netI     0.0135
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9900
_diffrn_reflns_theta_full        72.8136
_diffrn_reflns_theta_max         72.81
_diffrn_reflns_theta_min         6.15
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3449
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.9804
_diffrn_measured_fraction_theta_max 0.9804
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -92.00  -2.00   1.00    7.00    --  -42.04 125.00  90.00   90
  2  ω   -116.00 -18.00   1.00    7.00    --  -42.04 -38.00-180.00   98
  3  ω     18.00 116.00   1.00    7.00    --   42.04  38.00  30.00   98
  4  ω     28.00 133.00   1.00   28.00    --  104.32 -30.00-180.00  105
  5  ω     22.00 109.00   1.00   28.00    --  104.32 -95.00  90.00   87
  6  ω     28.00 133.00   1.00   28.00    --  104.32 -30.00 -90.00  105
  7  ω     31.00 117.00   1.00   28.00    --  104.32-125.00-180.00   86
  8  ω     76.00 178.00   1.00   28.00    --  104.32  30.00-150.00  102
  9  ω     28.00 137.00   1.00   28.00    --  104.32 -77.00-180.00  109
 10  ω   -118.00  -9.00   1.00    7.00    --  -42.04 -77.00 -60.00  109
 11  ω   -114.00 -14.00   1.00    7.00    --  -42.04 -57.00  90.00  100
 12  ω      1.00  83.00   1.00    7.00    --   42.04 -99.00 -30.00   82
 13  ω     75.00 177.00   1.00   28.00    --  104.32  61.00-120.00  102
 14  ω     52.00 178.00   1.00   28.00    --  104.32  15.00 120.00  126
 15  ω     22.00  51.00   1.00   28.00    --  104.32 -95.00 -30.00   29
 16  ω     52.00 178.00   1.00   28.00    --  104.32  15.00   0.00  126
;
_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      0.1038662000
_diffrn_orient_matrix_UB_12      0.1211795000
_diffrn_orient_matrix_UB_13      -0.0186381000
_diffrn_orient_matrix_UB_21      0.1431296000
_diffrn_orient_matrix_UB_22      -0.0856316000
_diffrn_orient_matrix_UB_23      -0.0309346000
_diffrn_orient_matrix_UB_31      -0.0789769000
_diffrn_orient_matrix_UB_32      0.0038518000
_diffrn_orient_matrix_UB_33      -0.1022404000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\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         0.0
_reflns_limit_h_max              8
_reflns_limit_h_min              -9
_reflns_limit_k_max              12
_reflns_limit_k_min              0
_reflns_limit_l_max              17
_reflns_limit_l_min              -7
_reflns_number_gt                2298
_reflns_number_total             2301
_reflns_odcompleteness_completeness 99.50
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.49
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.2264
_refine_diff_density_min         -0.7323
_refine_diff_density_rms         0.1017
_refine_ls_d_res_high            0.8070
_refine_ls_d_res_low             7.1949
_refine_ls_goodness_of_fit_ref   1.0408
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    20
_refine_ls_number_parameters     162
_refine_ls_number_reflns         2301
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0337
_refine_ls_R_factor_gt           0.0336
_refine_ls_restrained_S_all      1.0408
_refine_ls_shift/su_max          0.0006
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0387P)²+4.0006P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0826
_refine_ls_wR_factor_ref         0.0826
_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:
 C3(H3), C6(H6), C5(H5), C7(H7), C2(H2), C1(H1)
2.b Idealised Me refined as rotating group:
 C8(H8a,H8b,H8c), C4(H4a,H4b,H4c)
;
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_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Pd1 Pd 0.5 0.5 0.5 0.01072(11) Uani 1.000000 2 S T P
N3 N 0.6365(3) 0.6305(2) 0.43544(15) 0.0125(5) Uani 1.000000 1 . . .
N1 N 0.3467(3) 0.4751(2) 0.38051(17) 0.0142(5) Uani 1.000000 1 . . .
N4 N 0.8393(3) 0.7198(2) 0.36462(16) 0.0154(5) Uani 1.000000 1 . . .
N2 N 0.2480(3) 0.4885(2) 0.23241(18) 0.0164(5) Uani 1.000000 1 . . .
C3 C 0.3689(4) 0.5276(3) 0.2970(2) 0.0144(5) Uani 1.000000 1 . . .
H3 H 0.4559(4) 0.5835(3) 0.2853(2) 0.0173(6) Uiso 1.000000 1 R . .
C6 C 0.6144(4) 0.7622(3) 0.43720(19) 0.0158(6) Uani 1.000000 1 . . .
H6 H 0.5281(4) 0.8055(3) 0.46400(19) 0.0189(7) Uiso 1.000000 1 R . .
C5 C 0.7733(3) 0.6085(3) 0.39117(19) 0.0140(5) Uani 1.000000 1 . . .
H5 H 0.8171(3) 0.5274(3) 0.38015(19) 0.0169(6) Uiso 1.000000 1 R . .
C7 C 0.7407(4) 0.8179(3) 0.3930(2) 0.0177(6) Uani 1.000000 1 . . .
H7 H 0.7569(4) 0.9056(3) 0.3838(2) 0.0212(7) Uiso 1.000000 1 R . .
C2 C 0.1422(4) 0.4080(3) 0.2762(2) 0.0199(6) Uani 1.000000 1 . . .
H2 H 0.0470(4) 0.3670(3) 0.2486(2) 0.0239(7) Uiso 1.000000 1 R . .
C8 C 0.9927(4) 0.7329(3) 0.3156(2) 0.0262(7) Uani 1.000000 1 . . .
H8a H 1.0876(6) 0.743(3) 0.3609(2) 0.0393(10) Uiso 1.000000 1 GR . .
H8b H 1.0076(18) 0.6572(12) 0.2784(15) 0.0393(10) Uiso 1.000000 1 GR . .
H8c H 0.9834(14) 0.8071(15) 0.2753(14) 0.0393(10) Uiso 1.000000 1 GR . .
C1 C 0.2037(4) 0.4002(3) 0.3675(2) 0.0192(6) Uani 1.000000 1 . . .
H1 H 0.1571(4) 0.3522(3) 0.4140(2) 0.0230(7) Uiso 1.000000 1 R . .
C4 C 0.2313(4) 0.5272(3) 0.1330(2) 0.0227(6) Uani 1.000000 1 . . .
H4a H 0.3192(19) 0.5868(19) 0.1213(4) 0.0340(10) Uiso 1.000000 1 GR . .
H4b H 0.240(3) 0.4526(5) 0.0939(2) 0.0340(10) Uiso 1.000000 1 GR . .
H4c H 0.1241(13) 0.568(2) 0.1187(5) 0.0340(10) Uiso 1.000000 1 GR . .
B1 B 1.1958(4) 0.8005(4) 0.6045(3) 0.0216(7) Uani 1.000000 1 . . .
F1 F 1.3412(3) 0.8566(2) 0.57850(17) 0.0412(5) Uani 1.000000 1 . . .
F4 F 1.1358(3) 0.8782(3) 0.67304(17) 0.0568(7) Uani 1.000000 1 . . .
F3 F 1.2317(4) 0.6822(2) 0.6467(2) 0.0620(8) Uani 1.000000 1 . . .
F2 F 1.0787(4) 0.7906(4) 0.53062(18) 0.0727(10) Uani 1.000000 1 . . .


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 N3 2.008(2) . ?
Pd1 N3 2.008(2) 3_666 ?
Pd1 N1 2.031(2) . ?
Pd1 N1 2.031(2) 3_666 ?
N3 C6 1.379(4) . ?
N3 C5 1.325(4) . ?
N1 C3 1.333(4) . ?
N1 C1 1.381(4) . ?
N4 C5 1.337(4) . ?
N4 C7 1.369(4) . ?
N4 C8 1.465(4) . ?
N2 C3 1.342(4) . ?
N2 C2 1.374(4) . ?
N2 C4 1.468(4) . ?
C3 H3 0.9300 . ?
C6 H6 0.9300 . ?
C6 C7 1.361(4) . ?
C5 H5 0.9300 . ?
C7 H7 0.9300 . ?
C2 H2 0.9300 . ?
C2 C1 1.355(4) . ?
C8 H8a 0.9600 . ?
C8 H8b 0.9600 . ?
C8 H8c 0.9600 . ?
C1 H1 0.9300 . ?
C4 H4a 0.9600 . ?
C4 H4b 0.9600 . ?
C4 H4c 0.9600 . ?
B1 F1 1.376(4) . ?
B1 F4 1.382(4) . ?
B1 F3 1.388(5) . ?
B1 F2 1.353(4) . ?

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
N3 Pd1 N3 180.0 3_666 . ?
N1 Pd1 N3 90.82(9) 3_666 3_666 ?
N1 Pd1 N3 89.18(9) 3_666 . ?
N1 Pd1 N3 90.82(9) . . ?
N1 Pd1 N3 89.18(9) . 3_666 ?
N1 Pd1 N1 180.0 3_666 . ?
C6 N3 Pd1 125.86(19) . . ?
C5 N3 Pd1 126.9(2) . . ?
C5 N3 C6 106.9(2) . . ?
C3 N1 Pd1 125.5(2) . 3_666 ?
C1 N1 Pd1 128.2(2) . 3_666 ?
C1 N1 C3 106.2(2) . . ?
C7 N4 C5 108.1(2) . . ?
C8 N4 C5 125.4(3) . . ?
C8 N4 C7 126.5(3) . . ?
C2 N2 C3 107.9(2) . . ?
C4 N2 C3 125.7(3) . . ?
C4 N2 C2 126.5(3) . . ?
N2 C3 N1 110.3(3) . . ?
H3 C3 N1 124.83(17) . . ?
H3 C3 N2 124.83(17) . . ?
H6 C6 N3 125.90(16) . . ?
C7 C6 N3 108.2(3) . . ?
C7 C6 H6 125.90(18) . . ?
N4 C5 N3 110.2(2) . . ?
H5 C5 N3 124.90(16) . . ?
H5 C5 N4 124.90(16) . . ?
C6 C7 N4 106.6(3) . . ?
H7 C7 N4 126.71(16) . . ?
H7 C7 C6 126.71(18) . . ?
H2 C2 N2 126.73(16) . . ?
C1 C2 N2 106.5(3) . . ?
C1 C2 H2 126.73(18) . . ?
H8a C8 N4 109.5 . . ?
H8b C8 N4 109.5 . . ?
H8b C8 H8a 109.5 . . ?
H8c C8 N4 109.5 . . ?
H8c C8 H8a 109.5 . . ?
H8c C8 H8b 109.5 . . ?
C2 C1 N1 109.0(3) . . ?
H1 C1 N1 125.50(16) . . ?
H1 C1 C2 125.50(18) . . ?
H4a C4 N2 109.5 . . ?
H4b C4 N2 109.5 . . ?
H4b C4 H4a 109.5 . . ?
H4c C4 N2 109.5 . . ?
H4c C4 H4a 109.5 . . ?
H4c C4 H4b 109.5 . . ?
F4 B1 F1 106.9(3) . . ?
F3 B1 F1 110.0(3) . . ?
F3 B1 F4 106.3(3) . . ?
F2 B1 F1 111.6(3) . . ?
F2 B1 F4 109.7(3) . . ?
F2 B1 F3 112.0(3) . . ?

_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 2.613
_oxdiff_exptl_absorpt_empirical_full_min 0.666
####################################################################### 
# 
# 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_ACP_082
_database_code_depnum_ccdc_archive 'CCDC 2175045'
loop_
_audit_author_name
_audit_author_address
'Aston Pearcy'
;University of Otago
New Zealand
;
_audit_update_record             
;
2023-06-22 deposited with the CCDC.	2023-07-14 downloaded from the CCDC.
;
_audit_creation_date             2023-06-22
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_chemical_formula_moiety         
'C72 H64 N24 Pd Pt, 3(B F4), 2(C H3 N O2), 1[CH3NO2BF4]'
_chemical_formula_sum            'C75 H73 B4 F16 N27 O6 Pd1 Pt1'
_chemical_formula_weight         2097.358
_chemical_oxdiff_formula         'C72 H64 N24 Pt Pd B4 F16'
_chemical_oxdiff_usercomment     M555
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
B 0.00963 0.00408 2.05450 1.33260 1.09790 0.70680 23.21850 1.02100 60.34980
0.14030 -0.19320 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.01920 0.00962 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
F 0.07537 0.05506 3.53920 2.64120 1.51700 1.02430 10.28250 4.29440 0.26150
26.14760 0.27760 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.03256 0.01839 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.05239 0.03377 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.25080 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Pd 0.17446 3.99061 19.33190 15.50170 5.29537 0.60584 0.69866 7.98929 25.20520
76.89860 5.26593 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Pt -4.33214 7.24634 27.00590 17.76390 15.71310 5.78370 1.51293 8.81174 0.42459
38.61030 11.68830 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_symmetry_Int_Tables_number      2
_cell_length_a                   11.6471(5)
_cell_length_b                   15.8160(7)
_cell_length_c                   25.1824(10)
_cell_angle_alpha                102.420(4)
_cell_angle_beta                 99.049(3)
_cell_angle_gamma                100.243(4)
_cell_volume                     4364.9(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9397
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      76.3490
_cell_measurement_theta_min      3.8700
_exptl_absorpt_coefficient_mu    5.499
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91408
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.596
_exptl_crystal_description       plate
_exptl_crystal_F_000             2096.503
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
7 0 -6 0.0374
1 0 15 0.0259
-1 -5 -12 0.0323
-7 4 1 0.0462
-1 -2 -14 0.0338
-2 -9 11 0.0116
1 9 -9 0.0082

_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method 
'Vapour diffusion of diethyl ether into a concentrated nitromethane solution of the cage'
_exptl_crystal_size_max          0.094
_exptl_crystal_size_mid          0.064
_exptl_crystal_size_min          0.027
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
7.3340 0.1147 -5.6761 0.4582 0.7518 0.4741
0.6645 0.3830 15.1028 -0.1579 0.5391 -0.8273
-0.7359 -4.6125 -11.5120 -0.2669 -0.4403 0.8573
-7.3467 4.1570 1.3710 -0.0233 -0.8827 -0.4694
-0.5541 -2.2001 -14.0422 -0.0105 -0.4934 0.8697
-1.5096 -8.5980 10.5975 -0.9802 0.1285 -0.1506
1.0246 9.3433 -8.6131 0.9915 -0.1296 -0.0088

_diffrn_reflns_av_R_equivalents  0.0765
_diffrn_reflns_av_unetI/netI     0.0933
_diffrn_reflns_Laue_measured_fraction_full 0.9980
_diffrn_reflns_Laue_measured_fraction_max 0.9688
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            43070
_diffrn_reflns_point_group_measured_fraction_full 0.9980
_diffrn_reflns_point_group_measured_fraction_max 0.9688
_diffrn_reflns_theta_full        67.6840
_diffrn_reflns_theta_max         76.57
_diffrn_reflns_theta_min         3.67
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3449
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.9980
_diffrn_measured_fraction_theta_max 0.9688
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -67.00  32.00   1.00    7.00    --  -42.04  38.00  60.00   99
  2  ω   -116.00 -18.00   1.00    7.00    --  -42.04 -38.00-120.00   98
  3  ω    -75.00  34.00   1.00    7.00    --  -42.04  77.00 150.00  109
  4  ω      9.00  42.00   1.00    7.00    --   42.04  80.00-108.97   33
  5  ω     86.00 178.00   1.00   28.00    --  112.00  45.00-180.00   92
  6  ω     30.00 106.00   1.00   28.00    --  112.00 -95.00 150.00   76
  7  ω     40.00 141.00   1.00   28.00    --  112.00 -61.00 -60.00  101
  8  ω     39.00 138.00   1.00   28.00    --  112.00 -45.00-180.00   99
  9  ω     84.00 178.00   1.00   28.00    --  112.00  30.00   0.00   94
 10  ω     39.00 112.00   1.00   28.00    --  112.00-125.00   0.00   73
 11  ω     39.00 112.00   1.00   28.00    --  112.00-125.00 120.00   73
 12  ω     30.00 106.00   1.00   28.00    --  112.00 -95.00-150.00   76
 13  ω     40.00 141.00   1.00   28.00    --  112.00 -61.00  60.00  101
 14  ω     59.00 178.00   1.00   28.00    --  112.00  15.00 120.00  119
 15  ω   -116.00 -17.00   1.00    7.00    --  -42.04 -42.00  40.00   99
 16  ω      8.00  42.00   1.00    7.00    --   42.04  82.00  52.41   34
 17  ω     10.00  36.00   1.00    7.00    --   42.04  75.00   9.21   26
 18  ω      9.00  42.00   1.00    7.00    --   42.04  81.00 149.52   33
 19  ω     83.00 155.00   1.00   28.00    --  112.00  61.00 -60.00   72
 20  ω     84.00 178.00   1.00   28.00    --  112.00  30.00 -90.00   94
;
_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      0.0496315000
_diffrn_orient_matrix_UB_12      0.0869963000
_diffrn_orient_matrix_UB_13      -0.0148424000
_diffrn_orient_matrix_UB_21      0.1258477000
_diffrn_orient_matrix_UB_22      0.0001251000
_diffrn_orient_matrix_UB_23      0.0301526000
_diffrn_orient_matrix_UB_31      0.0233457000
_diffrn_orient_matrix_UB_32      -0.0536909000
_diffrn_orient_matrix_UB_33      -0.0544459000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\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         0.0
_reflns_limit_h_max              14
_reflns_limit_h_min              -14
_reflns_limit_k_max              19
_reflns_limit_k_min              -19
_reflns_limit_l_max              31
_reflns_limit_l_min              0
_reflns_number_gt                12417
_reflns_number_total             17771
_reflns_odcompleteness_completeness 99.57
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     69.95
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         4.1032
_refine_diff_density_min         -4.8608
_refine_diff_density_rms         0.1850
_refine_ls_d_res_high            0.7926
_refine_ls_d_res_low             12.0393
_refine_ls_goodness_of_fit_ref   1.0423
_refine_ls_matrix_type           full
_refine_ls_number_constraints    134
_refine_ls_number_parameters     1173
_refine_ls_number_reflns         17771
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1027
_refine_ls_R_factor_gt           0.0694
_refine_ls_restrained_S_all      1.0421
_refine_ls_shift/su_max          0.0008
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0540P)²+18.7819P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1616
_refine_ls_wR_factor_ref         0.1861
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C57) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3. Others
 Fixed Sof: F15(0.5) F13(0.5) F14(0.5) F10(0.5) N21(0.5) F11(0.5) N20(0.5)
 C59(0.5) C60(0.5) H60(0.5) C58(0.5) H58(0.5) C62(0.5) H62(0.5) F12(0.5)
 C56(0.5) H56(0.5) C63(0.5) N22(0.5) N23(0.5) C61(0.5) H61(0.5) C57(0.5)
 H57(0.5)
4.a Secondary CH2 refined with riding coordinates:
 C15(H15a,H15b), C33(H33a,H33b), C8(H8a,H8b), C73(H73a,H73b), C51(H51a,H51b),
 C26(H26a,H26b), C44(H44a,H44b), C66(H66a,H66b)
4.b Aromatic/amide H refined with riding coordinates:
 C16(H16), C18(H18), C17(H17), C28(H28), C35(H35), C34(H34), C25(H25),
 C76(H76), C13(H13), C74(H74), C12(H12), C11(H11), C20(H20), C19(H19), C54(H54),
  C7(H7), C36(H36), C48(H48), C29(H29), C65(H65), C49(H49), C10(H10), C1(H1),
 C55(H55), C75(H75), C47(H47), C53(H53), C52(H52), C21(H21), C31(H31), C71(H71),
  C4(H4), C70(H70), C38(H38), C46(H46), C2(H2), C22(H22), C69(H69), C43(H43),
 C30(H30), C37(H37), C3(H3), C39(H39), C40(H40), C68(H68), C60(H60), C58(H58),
 C62(H62), C56(H56), C61(H61), C57(H57)
4.c Idealised Me refined as rotating group:
 C77(H77a,H77b,H77c), C78(H78a,H78b,H78c)
5. A solvent mask was applied to resolve diffuse electron density, where a void consisting
 of 58 electrons was measured in the asymmetric unit, this was attributed to a molecule of nitromethane and a tetrafluoroborate anion.
;
_atom_sites_solution_primary     dual
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
Pt1 Pt 0.42096(3) -0.21476(3) 0.197509(14) 0.04625(11) Uani 1.000000
Pd1 Pd 0.77517(8) 0.46441(5) 0.27006(4) 0.0857(3) Uani 1.000000
F7 F 0.8572(5) -0.1983(4) 0.2901(2) 0.0710(16) Uani 1.000000
F9 F 0.8603(6) 0.6992(4) 0.0204(2) 0.0683(15) Uani 1.000000
F8 F 0.7100(5) -0.3012(4) 0.3036(3) 0.0800(17) Uani 1.000000
N6 N 0.5527(6) -0.2282(4) 0.1554(3) 0.0428(14) Uani 1.000000
N5 N 0.7267(5) -0.2473(4) 0.1399(2) 0.0410(13) Uani 1.000000
N12 N 0.5431(6) -0.1445(5) 0.2648(3) 0.0488(16) Uani 1.000000
F4 F 0.7259(6) 0.2584(4) 0.2645(3) 0.089(2) Uani 1.000000
N26 N 0.3022(6) -0.2755(5) 0.1267(3) 0.0480(16) Uani 1.000000
N11 N 0.6695(7) -0.1005(5) 0.3450(3) 0.0556(18) Uani 1.000000
N18 N 0.2893(7) -0.2120(5) 0.2406(3) 0.0566(18) Uani 1.000000
F6 F 0.8982(7) -0.2741(6) 0.3536(3) 0.108(3) Uani 1.000000
F5 F 0.8579(6) -0.3431(4) 0.2633(3) 0.098(2) Uani 1.000000
N25 N 0.1951(6) -0.2878(5) 0.0447(3) 0.0574(18) Uani 1.000000
F1 F 0.7760(7) 0.1273(4) 0.2661(3) 0.107(3) Uani 1.000000
F3 F 0.9167(6) 0.2543(4) 0.2954(3) 0.095(2) Uani 1.000000
N7 N 0.9223(9) 0.4805(6) 0.3299(4) 0.079(3) Uani 1.000000
N4 N 1.1261(6) 0.1714(5) 0.1720(3) 0.0599(19) Uani 1.000000
C16 C 0.6561(7) -0.2556(5) 0.0894(3) 0.0458(17) Uani 1.000000
H16 H 0.6780(7) -0.2670(5) 0.0550(3) 0.055(2) Uiso 1.000000
N10 N 0.9593(9) 0.3181(7) 0.5084(3) 0.084(3) Uani 1.000000
C15 C 0.8539(7) -0.2437(5) 0.1513(3) 0.0456(17) Uani 1.000000
H15a H 0.8736(7) -0.2648(5) 0.1843(3) 0.055(2) Uiso 1.000000
H15b H 0.8729(7) -0.2838(5) 0.1206(3) 0.055(2) Uiso 1.000000
C14 C 0.9305(7) -0.1527(5) 0.1599(3) 0.0415(16) Uani 1.000000
C18 C 0.6610(7) -0.2315(5) 0.1787(3) 0.0411(16) Uani 1.000000
H18 H 0.6879(7) -0.2238(5) 0.2166(3) 0.0493(19) Uiso 1.000000
F15 F 0.9337(11) 0.5737(9) 0.0116(6) 0.060(3) Uani 0.500000
N17 N 0.1876(8) -0.1779(7) 0.3051(3) 0.067(2) Uani 1.000000
N8 N 1.1065(9) 0.4038(6) 0.4940(4) 0.084(3) Uani 1.000000
C17 C 0.5492(7) -0.2439(6) 0.0991(3) 0.0503(19) Uani 1.000000
H17 H 0.4834(7) -0.2461(6) 0.0722(3) 0.060(2) Uiso 1.000000
O1 O 0.3747(8) -0.0078(7) 0.1297(5) 0.119(4) Uani 1.000000
N1 N 0.8714(9) 0.4434(5) 0.2104(4) 0.083(3) Uani 1.000000
N13 N 0.6755(9) 0.4839(6) 0.3285(4) 0.095(4) Uani 1.000000
N2 N 1.0917(9) 0.2487(7) 0.1142(5) 0.086(3) Uani 1.000000
N16 N 0.2343(10) 0.2867(8) 0.3677(4) 0.095(4) Uani 1.000000
C28 C 0.9374(9) 0.1154(7) 0.4832(4) 0.065(3) Uani 1.000000
H28 H 1.0184(9) 0.1412(7) 0.4930(4) 0.078(3) Uiso 1.000000
N9 N 1.0765(9) 0.3545(7) 0.5263(4) 0.086(3) Uani 1.000000
C35 C 0.6217(8) -0.0659(6) 0.2665(3) 0.053(2) Uani 1.000000
H35 H 0.6211(8) -0.0366(6) 0.2382(3) 0.064(2) Uiso 1.000000
C34 C 0.6987(8) -0.0393(6) 0.3160(3) 0.052(2) Uani 1.000000
H34 H 0.7600(8) 0.0112(6) 0.3280(3) 0.063(2) Uiso 1.000000
C25 C 0.9154(11) 0.3452(8) 0.4640(4) 0.079(4) Uani 1.000000
H25 H 0.8374(11) 0.3295(8) 0.4438(4) 0.095(4) Uiso 1.000000
C76 C 0.2622(7) -0.2311(6) 0.0906(4) 0.056(2) Uani 1.000000
H76 H 0.2789(7) -0.1697(6) 0.0967(4) 0.067(3) Uiso 1.000000
N24 N 0.3424(9) 0.1623(6) 0.0288(4) 0.082(3) Uani 1.000000
N3 N 1.1380(9) 0.1811(7) 0.1211(5) 0.083(3) Uani 1.000000
F2 F 0.7830(10) 0.2239(7) 0.3454(3) 0.157(4) Uani 1.000000
C13 C 0.8872(8) -0.0775(6) 0.1651(4) 0.059(2) Uani 1.000000
H13 H 0.8057(8) -0.0815(6) 0.1624(4) 0.071(3) Uiso 1.000000
C6 C 1.0512(8) 0.2814(6) 0.1608(4) 0.062(2) Uani 1.000000
C32 C 0.7796(9) -0.0099(7) 0.4364(3) 0.063(2) Uani 1.000000
C74 C 0.1937(8) -0.3697(7) 0.0502(4) 0.062(2) Uani 1.000000
H74 H 0.1550(8) -0.4220(7) 0.0239(4) 0.075(3) Uiso 1.000000
O3 O 0.5303(8) 0.9727(8) 0.6423(4) 0.116(4) Uani 1.000000
C12 C 0.9634(8) 0.0058(6) 0.1744(4) 0.058(2) Uani 1.000000
H12 H 0.9320(8) 0.0564(6) 0.1771(4) 0.070(3) Uiso 1.000000
C11 C 1.0523(7) -0.1441(6) 0.1642(4) 0.056(2) Uani 1.000000
H11 H 1.0841(7) -0.1946(6) 0.1604(4) 0.068(3) Uiso 1.000000
C50 C 0.1562(10) -0.0377(9) 0.3629(4) 0.076(3) Uani 1.000000
C20 C 1.0246(10) 0.5355(7) 0.3297(5) 0.081(4) Uani 1.000000
H20 H 1.0266(10) 0.5654(7) 0.3017(5) 0.097(4) Uiso 1.000000
C19 C 0.9191(10) 0.4379(6) 0.3697(4) 0.073(3) Uani 1.000000
H19 H 0.8483(10) 0.3998(6) 0.3695(4) 0.088(4) Uiso 1.000000
F13 F 0.7605(11) 0.5628(9) -0.0432(5) 0.070(3) Uani 0.500000
C54 C 0.2844(8) -0.1525(8) 0.2850(4) 0.064(3) Uani 1.000000
H54 H 0.3407(8) -0.0996(8) 0.3004(4) 0.076(3) Uiso 1.000000
C9 C 1.0840(7) 0.0131(6) 0.1795(3) 0.0486(18) Uani 1.000000
C7 C 1.0715(9) 0.2307(6) 0.1969(4) 0.065(3) Uani 1.000000
H7 H 1.0515(9) 0.2363(6) 0.2316(4) 0.078(3) Uiso 1.000000
C33 C 0.7358(10) -0.1019(8) 0.3997(4) 0.072(3) Uani 1.000000
H33a H 0.6842(10) -0.1375(8) 0.4172(4) 0.087(3) Uiso 1.000000
H33b H 0.8030(10) -0.1291(8) 0.3947(4) 0.087(3) Uiso 1.000000
C36 C 0.5755(8) -0.1627(7) 0.3128(3) 0.055(2) Uani 1.000000
H36 H 0.5385(8) -0.2120(7) 0.3231(3) 0.066(3) Uiso 1.000000
N19 N 0.6286(10) 0.4498(6) 0.2109(4) 0.115(5) Uani 1.000000
C48 C 0.0691(8) 0.0753(8) 0.3350(4) 0.066(3) Uani 1.000000
H48 H 0.0142(8) 0.0916(8) 0.3103(4) 0.079(3) Uiso 1.000000
C29 C 0.8998(9) 0.0304(7) 0.4506(4) 0.063(2) Uani 1.000000
H29 H 0.9552(9) -0.0003(7) 0.4379(4) 0.076(3) Uiso 1.000000
N15 N 0.2422(10) 0.2630(9) 0.3145(4) 0.101(4) Uani 1.000000
C65 C 0.3342(8) 0.2407(7) 0.0581(4) 0.059(2) Uani 1.000000
H65 H 0.2685(8) 0.2666(7) 0.0554(4) 0.071(3) Uiso 1.000000
C49 C 0.0747(9) -0.0123(9) 0.3267(4) 0.071(3) Uani 1.000000
H49 H 0.0240(9) -0.0545(9) 0.2968(4) 0.085(4) Uiso 1.000000
C24 C 1.0099(11) 0.4008(7) 0.4549(4) 0.077(4) Uani 1.000000
C8 C 1.1731(7) 0.1019(6) 0.1931(4) 0.057(2) Uani 1.000000
H8a H 1.1991(7) 0.1226(6) 0.2332(4) 0.069(3) Uiso 1.000000
H8b H 1.2424(7) 0.0927(6) 0.1777(4) 0.069(3) Uiso 1.000000
C5 C 0.9952(10) 0.3571(6) 0.1646(5) 0.075(3) Uani 1.000000
C10 C 1.1268(7) -0.0625(6) 0.1739(4) 0.061(2) Uani 1.000000
H10 H 1.2083(7) -0.0586(6) 0.1767(4) 0.073(3) Uiso 1.000000
O2 O 0.5414(11) -0.0416(8) 0.1256(5) 0.130(4) Uani 1.000000
N14 N 0.3370(9) 0.3144(8) 0.3083(4) 0.097(4) Uani 1.000000
C1 C 0.9251(10) 0.3753(6) 0.2051(5) 0.075(3) Uani 1.000000
H1 H 0.9162(10) 0.3381(6) 0.2289(5) 0.090(4) Uiso 1.000000
C72 C 0.1674(8) -0.1701(7) -0.0041(5) 0.070(3) Uani 1.000000
F14 F 0.7690(10) 0.5716(6) 0.0475(4) 0.055(2) Uani 0.500000
C27 C 0.8569(9) 0.1635(8) 0.5020(3) 0.070(3) Uani 1.000000
N27 N 0.4812(9) 0.0117(8) 0.1393(4) 0.088(3) Uani 1.000000
C55 C 0.5842(10) 0.3721(7) 0.1735(5) 0.087(4) Uani 1.000000
H55 H 0.6346(10) 0.3332(7) 0.1670(5) 0.104(5) Uiso 1.000000
C73 C 0.1342(10) -0.2656(8) -0.0047(5) 0.087(4) Uani 1.000000
H73a H 0.1528(10) -0.3006(8) -0.0375(5) 0.104(5) Uiso 1.000000
H73b H 0.0488(10) -0.2820(8) -0.0073(5) 0.104(5) Uiso 1.000000
C23 C 1.0172(10) 0.4477(7) 0.4118(4) 0.071(3) Uani 1.000000
C75 C 0.2588(9) -0.3634(6) 0.1012(4) 0.064(3) Uani 1.000000
H75 H 0.2715(9) -0.4107(6) 0.1161(4) 0.076(3) Uiso 1.000000
C47 C 0.2301(11) 0.0252(10) 0.4072(4) 0.094(4) Uani 1.000000
H47 H 0.2845(11) 0.0080(10) 0.4316(4) 0.112(5) Uiso 1.000000
C53 C 0.1907(9) -0.2803(7) 0.2322(5) 0.071(3) Uani 1.000000
H53 H 0.1710(9) -0.3323(7) 0.2040(5) 0.085(3) Uiso 1.000000
C52 C 0.1284(10) -0.2588(8) 0.2715(5) 0.076(3) Uani 1.000000
H52 H 0.0577(10) -0.2928(8) 0.2752(5) 0.091(4) Uiso 1.000000
B3 B 0.8338(9) 0.6070(7) 0.0079(4) 0.053(2) Uani 1.000000
N28 N 0.5397(11) 0.9154(10) 0.6700(7) 0.129(6) Uani 1.000000
C45 C 0.1429(10) 0.1404(9) 0.3791(4) 0.080(4) Uani 1.000000
C21 C 1.1254(11) 0.5488(8) 0.3690(5) 0.084(4) Uani 1.000000
H21 H 1.1956(11) 0.5858(8) 0.3672(5) 0.101(5) Uiso 1.000000
C31 C 0.6997(9) 0.0378(9) 0.4558(4) 0.080(3) Uani 1.000000
H31 H 0.6188(9) 0.0116(9) 0.4470(4) 0.096(4) Uiso 1.000000
C71 C 0.1128(9) -0.1086(9) 0.0224(5) 0.079(3) Uani 1.000000
H71 H 0.0553(9) -0.1260(9) 0.0420(5) 0.095(4) Uiso 1.000000
C4 C 1.0083(10) 0.4136(7) 0.1302(5) 0.082(4) Uani 1.000000
H4 H 1.0555(10) 0.4045(7) 0.1039(5) 0.099(4) Uiso 1.000000
C51 C 0.1582(11) -0.1338(9) 0.3572(4) 0.082(4) Uani 1.000000
H51a H 0.0806(11) -0.1651(9) 0.3599(4) 0.098(4) Uiso 1.000000
H51b H 0.2160(11) -0.1386(9) 0.3881(4) 0.098(4) Uiso 1.000000
O4 O 0.5903(10) 0.9350(8) 0.7171(5) 0.140(5) Uani 1.000000
C70 C 0.1428(10) -0.0197(8) 0.0204(5) 0.084(4) Uani 1.000000
H70 H 0.1068(10) 0.0221(8) 0.0392(5) 0.101(4) Uiso 1.000000
C38 C 0.7087(13) 0.5558(8) 0.3715(6) 0.101(5) Uani 1.000000
H38 H 0.7800(13) 0.5956(8) 0.3745(6) 0.121(6) Uiso 1.000000
C64 C 0.4399(9) 0.2743(8) 0.0920(5) 0.091(4) Uani 1.000000
C46 C 0.2248(12) 0.1129(10) 0.4158(4) 0.099(5) Uani 1.000000
H46 H 0.2755(12) 0.1546(10) 0.4460(4) 0.119(6) Uiso 1.000000
C2 C 0.8844(14) 0.4969(7) 0.1747(6) 0.104(5) Uani 1.000000
H2 H 0.8465(14) 0.5442(7) 0.1775(6) 0.125(7) Uiso 1.000000
C22 C 1.1217(9) 0.5069(7) 0.4112(4) 0.078(4) Uani 1.000000
H22 H 1.1885(9) 0.5177(7) 0.4393(4) 0.094(4) Uiso 1.000000
C69 C 0.2547(11) -0.1432(9) -0.0313(5) 0.086(3) Uani 1.000000
H69 H 0.2954(11) -0.1839(9) -0.0478(5) 0.103(4) Uiso 1.000000
C43 C 0.3266(13) 0.3543(9) 0.3961(5) 0.100(5) Uani 1.000000
H43 H 0.3422(13) 0.3829(9) 0.4336(5) 0.120(6) Uiso 1.000000
C67 C 0.2274(13) 0.0053(8) -0.0102(5) 0.090(4) Uani 1.000000
C30 C 0.7378(10) 0.1234(9) 0.4879(4) 0.088(4) Uani 1.000000
H30 H 0.6824(10) 0.1545(9) 0.5002(4) 0.105(5) Uiso 1.000000
F10 F 0.854(2) 0.5802(9) -0.0462(6) 0.114(6) Uani 0.500000
B2 B 0.8290(10) -0.2796(7) 0.3038(5) 0.063(3) Uani 1.000000
C37 C 0.5721(11) 0.4239(8) 0.3261(5) 0.094(5) Uani 1.000000
H37 H 0.5493(11) 0.3724(8) 0.2975(5) 0.113(6) Uiso 1.000000
C26 C 0.8983(11) 0.2583(9) 0.5374(4) 0.092(4) Uani 1.000000
H26a H 0.9520(11) 0.2591(9) 0.5712(4) 0.110(5) Uiso 1.000000
H26b H 0.8299(11) 0.2797(9) 0.5478(4) 0.110(5) Uiso 1.000000
C44 C 0.1346(12) 0.2350(10) 0.3877(5) 0.100(5) Uani 1.000000
H44a H 0.0584(12) 0.2387(10) 0.3674(5) 0.120(6) Uiso 1.000000
H44b H 0.1397(12) 0.2607(10) 0.4268(5) 0.120(6) Uiso 1.000000
C3 C 0.9522(13) 0.4830(7) 0.1345(6) 0.101(5) Uani 1.000000
H3 H 0.9596(13) 0.5203(7) 0.1107(6) 0.121(6) Uiso 1.000000
C39 C 0.6420(14) 0.5729(8) 0.4109(6) 0.110(6) Uani 1.000000
H39 H 0.6674(14) 0.6242(8) 0.4396(6) 0.132(7) Uiso 1.000000
C41 C 0.5029(12) 0.4372(8) 0.3639(5) 0.098(5) Uani 1.000000
N21 N 0.449(2) 0.1552(16) 0.0327(8) 0.067(6) Uani 0.500000
C42 C 0.3904(12) 0.3709(9) 0.3583(5) 0.095(5) Uani 1.000000
C66 C 0.2550(15) 0.0975(8) -0.0173(5) 0.132(7) Uani 1.000000
H66a H 0.2850(15) 0.0959(8) -0.0512(5) 0.159(9) Uiso 1.000000
H66b H 0.1815(15) 0.1183(8) -0.0218(5) 0.159(9) Uiso 1.000000
C40 C 0.5365(13) 0.5139(9) 0.4083(6) 0.105(5) Uani 1.000000
H40 H 0.4899(13) 0.5246(9) 0.4347(6) 0.126(6) Uiso 1.000000
F11 F 0.7197(10) 0.5892(9) 0.0043(7) 0.087(4) Uani 0.500000
N20 N 0.513(2) 0.2263(18) 0.0678(10) 0.073(6) Uani 0.500000
C68 C 0.2826(13) -0.0562(10) -0.0343(6) 0.103(5) Uani 1.000000
H68 H 0.3412(13) -0.0394(10) -0.0535(6) 0.124(5) Uiso 1.000000
C59 C 0.5013(18) 0.3710(11) 0.1238(7) 0.048(4) Uani 0.500000
B1 B 0.7984(13) 0.2149(8) 0.2924(6) 0.077(4) Uani 1.000000
C77 C 0.5500(16) 0.0991(11) 0.1720(6) 0.151(8) Uani 1.000000
H77a H 0.549(12) 0.141(3) 0.149(2) 0.227(12) Uiso 1.000000
H77b H 0.515(9) 0.119(5) 0.203(4) 0.227(12) Uiso 1.000000
H77c H 0.631(4) 0.095(3) 0.185(6) 0.227(12) Uiso 1.000000
C60 C 0.5415(19) 0.5031(12) 0.2228(8) 0.062(5) Uani 0.500000
H60 H 0.5607(19) 0.5494(12) 0.2547(8) 0.074(6) Uiso 0.500000
C78 C 0.4865(16) 0.8230(12) 0.6389(10) 0.206(12) Uani 1.000000
H78a H 0.4012(16) 0.813(5) 0.633(9) 0.309(19) Uiso 1.000000
H78b H 0.511(17) 0.812(5) 0.604(4) 0.309(19) Uiso 1.000000
H78c H 0.513(17) 0.7835(12) 0.660(4) 0.309(19) Uiso 1.000000
C58 C 0.458(2) 0.4457(16) 0.1198(9) 0.090(9) Uani 0.500000
H58 H 0.393(2) 0.4416(16) 0.0919(9) 0.108(11) Uiso 0.500000
C62 C 0.394(2) 0.4074(16) 0.1479(8) 0.071(6) Uani 0.500000
H62 H 0.321(2) 0.3955(16) 0.1238(8) 0.085(7) Uiso 0.500000
F12 F 0.9026(18) 0.5822(11) 0.0430(7) 0.110(7) Uani 0.500000
C56 C 0.6046(17) 0.5305(13) 0.1983(9) 0.062(5) Uani 0.500000
H56 H 0.6533(17) 0.5849(13) 0.2182(9) 0.074(6) Uiso 0.500000
C63 C 0.4647(16) 0.3454(13) 0.1431(8) 0.050(4) Uani 0.500000
N22 N 0.499(3) 0.204(2) 0.0968(13) 0.142(18) Uani 0.500000
N23 N 0.444(4) 0.134(3) 0.0573(15) 0.16(2) Uani 0.500000
C61 C 0.432(2) 0.4872(15) 0.1883(9) 0.080(7) Uani 0.500000
H61 H 0.384(2) 0.5286(15) 0.1919(9) 0.097(8) Uiso 0.500000
C57 C 0.511(2) 0.5273(16) 0.1575(10) 0.076(6) Uani 0.500000
H57 H 0.483(2) 0.5781(16) 0.1548(10) 0.092(7) Uiso 0.500000


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 N6 2.013(6) . ?
Pt1 N12 2.000(7) . ?
Pt1 N26 2.007(7) . ?
Pt1 N18 2.014(7) . ?
Pd1 N7 2.035(8) . ?
Pd1 N1 2.017(11) . ?
Pd1 N13 2.020(12) . ?
Pd1 N19 2.024(8) . ?
F7 B2 1.400(13) . ?
F9 B3 1.391(12) . ?
F8 B2 1.366(13) . ?
N6 C18 1.319(9) . ?
N6 C17 1.380(9) . ?
N5 C16 1.368(9) . ?
N5 C15 1.452(9) . ?
N5 C18 1.343(9) . ?
N12 C35 1.395(12) . ?
N12 C36 1.315(10) . ?
F4 B1 1.383(14) . ?
N26 C76 1.339(11) . ?
N26 C75 1.366(11) . ?
N11 C34 1.360(12) . ?
N11 C33 1.475(10) . ?
N11 C36 1.350(12) . ?
N18 C54 1.313(12) . ?
N18 C53 1.384(13) . ?
F6 B2 1.357(11) . ?
F5 B2 1.395(12) . ?
N25 C76 1.332(11) . ?
N25 C74 1.330(12) . ?
N25 C73 1.473(11) . ?
F1 B1 1.360(13) . ?
F3 B1 1.391(16) . ?
N7 C20 1.346(16) . ?
N7 C19 1.324(15) . ?
N4 N3 1.350(12) . ?
N4 C7 1.326(12) . ?
N4 C8 1.471(11) . ?
C16 H16 0.9300 . ?
C16 C17 1.343(11) . ?
N10 N9 1.347(14) . ?
N10 C25 1.342(13) . ?
N10 C26 1.468(17) . ?
C15 H15a 0.9700 . ?
C15 H15b 0.9700 . ?
C15 C14 1.504(11) . ?
C14 C13 1.361(11) . ?
C14 C11 1.386(11) . ?
C18 H18 0.9300 . ?
F15 B3 1.358(15) . ?
N17 C54 1.340(12) . ?
N17 C52 1.367(15) . ?
N17 C51 1.469(12) . ?
N8 N9 1.286(15) . ?
N8 C24 1.360(11) . ?
C17 H17 0.9300 . ?
O1 N27 1.196(12) . ?
N1 C1 1.332(12) . ?
N1 C2 1.369(17) . ?
N13 C38 1.339(13) . ?
N13 C37 1.380(17) . ?
N2 N3 1.311(13) . ?
N2 C6 1.365(14) . ?
N16 N15 1.334(13) . ?
N16 C43 1.353(17) . ?
N16 C44 1.514(19) . ?
C28 H28 0.9300 . ?
C28 C29 1.369(14) . ?
C28 C27 1.385(13) . ?
C35 H35 0.9300 . ?
C35 C34 1.350(11) . ?
C34 H34 0.9300 . ?
C25 H25 0.9300 . ?
C25 C24 1.363(18) . ?
C76 H76 0.9300 . ?
N24 C65 1.327(14) . ?
N24 N21 1.26(3) . ?
N24 C66 1.476(12) . ?
N24 N23 1.47(3) . ?
F2 B1 1.354(17) . ?
C13 H13 0.9300 . ?
C13 C12 1.403(12) . ?
C6 C7 1.356(14) . ?
C6 C5 1.455(14) . ?
C32 C33 1.497(15) . ?
C32 C29 1.387(14) . ?
C32 C31 1.382(13) . ?
C74 H74 0.9300 . ?
C74 C75 1.358(12) . ?
O3 N28 1.27(2) . ?
C12 H12 0.9300 . ?
C12 C9 1.372(11) . ?
C11 H11 0.9300 . ?
C11 C10 1.370(13) . ?
C50 C49 1.384(13) . ?
C50 C47 1.375(17) . ?
C50 C51 1.502(17) . ?
C20 H20 0.9300 . ?
C20 C21 1.364(13) . ?
C19 H19 0.9300 . ?
C19 C23 1.392(12) . ?
F13 B3 1.388(14) . ?
C54 H54 0.9300 . ?
C9 C8 1.525(12) . ?
C9 C10 1.365(12) . ?
C7 H7 0.9300 . ?
C33 H33a 0.9700 . ?
C33 H33b 0.9700 . ?
C36 H36 0.9300 . ?
N19 C55 1.337(12) . ?
N19 C60 1.46(2) . ?
N19 C56 1.44(2) . ?
C48 H48 0.9300 . ?
C48 C49 1.371(16) . ?
C48 C45 1.388(15) . ?
C29 H29 0.9300 . ?
N15 N14 1.302(16) . ?
C65 H65 0.9300 . ?
C65 C64 1.330(12) . ?
C49 H49 0.9300 . ?
C24 C23 1.446(17) . ?
C8 H8a 0.9700 . ?
C8 H8b 0.9700 . ?
C5 C1 1.416(17) . ?
C5 C4 1.378(16) . ?
C10 H10 0.9300 . ?
O2 N27 1.217(14) . ?
N14 C42 1.358(13) . ?
C1 H1 0.9300 . ?
C72 C73 1.488(14) . ?
C72 C71 1.367(16) . ?
C72 C69 1.369(16) . ?
F14 B3 1.484(14) . ?
C27 C30 1.375(16) . ?
C27 C26 1.519(16) . ?
N27 C77 1.463(15) . ?
C55 H55 0.9300 . ?
C55 C59 1.449(17) . ?
C55 C63 1.420(19) . ?
C73 H73a 0.9700 . ?
C73 H73b 0.9700 . ?
C23 C22 1.402(17) . ?
C75 H75 0.9300 . ?
C47 H47 0.9300 . ?
C47 C46 1.372(19) . ?
C53 H53 0.9300 . ?
C53 C52 1.336(14) . ?
C52 H52 0.9300 . ?
B3 F10 1.409(16) . ?
B3 F11 1.293(15) . ?
B3 F12 1.270(16) . ?
N28 O4 1.186(17) . ?
N28 C78 1.47(2) . ?
C45 C46 1.413(15) . ?
C45 C44 1.488(18) . ?
C21 H21 0.9300 . ?
C21 C22 1.369(18) . ?
C31 H31 0.9300 . ?
C31 C30 1.372(17) . ?
C71 H71 0.9300 . ?
C71 C70 1.401(16) . ?
C4 H4 0.9300 . ?
C4 C3 1.366(16) . ?
C51 H51a 0.9700 . ?
C51 H51b 0.9700 . ?
C70 H70 0.9300 . ?
C70 C67 1.397(18) . ?
C38 H38 0.9300 . ?
C38 C39 1.37(2) . ?
C64 N20 1.37(3) . ?
C64 C59 1.55(2) . ?
C64 C63 1.47(2) . ?
C64 N22 1.43(3) . ?
C46 H46 0.9300 . ?
C2 H2 0.9300 . ?
C2 C3 1.38(2) . ?
C22 H22 0.9300 . ?
C69 H69 0.9300 . ?
C69 C68 1.378(18) . ?
C43 H43 0.9300 . ?
C43 C42 1.34(2) . ?
C67 C66 1.491(16) . ?
C67 C68 1.35(2) . ?
C30 H30 0.9300 . ?
C37 H37 0.9300 . ?
C37 C41 1.35(2) . ?
C26 H26a 0.9700 . ?
C26 H26b 0.9700 . ?
C44 H44a 0.9700 . ?
C44 H44b 0.9700 . ?
C3 H3 0.9300 . ?
C39 H39 0.9300 . ?
C39 C40 1.39(2) . ?
C41 C42 1.49(2) . ?
C41 C40 1.408(15) . ?
N21 N20 1.29(4) . ?
C66 H66a 0.9700 . ?
C66 H66b 0.9700 . ?
C40 H40 0.9300 . ?
C68 H68 0.9300 . ?
C59 C58 1.38(3) . ?
C77 H77a 0.9600 . ?
C77 H77b 0.9600 . ?
C77 H77c 0.9600 . ?
C60 H60 0.9300 . ?
C60 C61 1.38(3) . ?
C78 H78a 0.9600 . ?
C78 H78b 0.9600 . ?
C78 H78c 0.9600 . ?
C58 H58 0.9300 . ?
C58 C57 1.40(3) . ?
C62 H62 0.9300 . ?
C62 C63 1.38(3) . ?
C62 C61 1.39(3) . ?
C56 H56 0.9300 . ?
C56 C57 1.36(3) . ?
N22 N23 1.30(5) . ?
C61 H61 0.9300 . ?
C57 H57 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N12 Pt1 N6 89.1(3) . . ?
N26 Pt1 N6 88.9(3) . . ?
N26 Pt1 N12 174.5(3) . . ?
N18 Pt1 N6 175.0(3) . . ?
N18 Pt1 N12 91.6(3) . . ?
N18 Pt1 N26 90.9(3) . . ?
N1 Pd1 N7 90.6(4) . . ?
N13 Pd1 N7 90.5(4) . . ?
N13 Pd1 N1 178.7(3) . . ?
N19 Pd1 N7 179.4(3) . . ?
N19 Pd1 N1 89.7(5) . . ?
N19 Pd1 N13 89.2(5) . . ?
C18 N6 Pt1 123.6(5) . . ?
C17 N6 Pt1 129.7(5) . . ?
C17 N6 C18 106.4(6) . . ?
C15 N5 C16 126.9(7) . . ?
C18 N5 C16 107.7(6) . . ?
C18 N5 C15 125.0(6) . . ?
C35 N12 Pt1 123.6(5) . . ?
C36 N12 Pt1 130.5(7) . . ?
C36 N12 C35 105.7(8) . . ?
C76 N26 Pt1 122.3(6) . . ?
C75 N26 Pt1 131.2(5) . . ?
C75 N26 C76 105.9(7) . . ?
C33 N11 C34 125.8(9) . . ?
C36 N11 C34 107.5(7) . . ?
C36 N11 C33 126.6(8) . . ?
C54 N18 Pt1 128.5(7) . . ?
C53 N18 Pt1 125.0(7) . . ?
C53 N18 C54 106.0(8) . . ?
C74 N25 C76 108.0(8) . . ?
C73 N25 C76 127.0(8) . . ?
C73 N25 C74 125.0(9) . . ?
C20 N7 Pd1 120.1(8) . . ?
C19 N7 Pd1 120.9(8) . . ?
C19 N7 C20 119.0(9) . . ?
C7 N4 N3 111.5(8) . . ?
C8 N4 N3 119.7(8) . . ?
C8 N4 C7 128.8(9) . . ?
H16 C16 N5 126.7(4) . . ?
C17 C16 N5 106.7(7) . . ?
C17 C16 H16 126.7(5) . . ?
C25 N10 N9 110.5(12) . . ?
C26 N10 N9 120.0(9) . . ?
C26 N10 C25 129.5(11) . . ?
H15a C15 N5 108.7(4) . . ?
H15b C15 N5 108.7(4) . . ?
H15b C15 H15a 107.6 . . ?
C14 C15 N5 114.2(6) . . ?
C14 C15 H15a 108.7(4) . . ?
C14 C15 H15b 108.7(4) . . ?
C13 C14 C15 123.6(7) . . ?
C11 C14 C15 118.6(7) . . ?
C11 C14 C13 117.8(8) . . ?
N5 C18 N6 110.3(6) . . ?
H18 C18 N6 124.9(4) . . ?
H18 C18 N5 124.9(4) . . ?
C52 N17 C54 106.7(8) . . ?
C51 N17 C54 127.0(11) . . ?
C51 N17 C52 125.8(10) . . ?
C24 N8 N9 109.9(11) . . ?
C16 C17 N6 108.9(7) . . ?
H17 C17 N6 125.5(4) . . ?
H17 C17 C16 125.5(5) . . ?
C1 N1 Pd1 119.6(9) . . ?
C2 N1 Pd1 122.5(9) . . ?
C2 N1 C1 117.9(12) . . ?
C38 N13 Pd1 120.8(11) . . ?
C37 N13 Pd1 121.6(7) . . ?
C37 N13 C38 117.6(13) . . ?
C6 N2 N3 109.0(10) . . ?
C43 N16 N15 110.2(13) . . ?
C44 N16 N15 119.2(11) . . ?
C44 N16 C43 130.5(11) . . ?
C29 C28 H28 119.4(6) . . ?
C27 C28 H28 119.4(7) . . ?
C27 C28 C29 121.2(10) . . ?
N8 N9 N10 107.2(8) . . ?
H35 C35 N12 125.6(4) . . ?
C34 C35 N12 108.8(8) . . ?
C34 C35 H35 125.6(6) . . ?
C35 C34 N11 107.0(8) . . ?
H34 C34 N11 126.5(5) . . ?
H34 C34 C35 126.5(6) . . ?
H25 C25 N10 127.5(8) . . ?
C24 C25 N10 105.0(10) . . ?
C24 C25 H25 127.5(6) . . ?
N25 C76 N26 110.1(8) . . ?
H76 C76 N26 124.9(5) . . ?
H76 C76 N25 124.9(5) . . ?
N21 N24 C65 111.5(12) . . ?
C66 N24 C65 129.6(12) . . ?
C66 N24 N21 116.2(15) . . ?
N23 N24 C65 109.5(16) . . ?
N23 N24 N21 31(2) . . ?
N23 N24 C66 119.4(18) . . ?
N2 N3 N4 106.2(9) . . ?
H13 C13 C14 119.5(5) . . ?
C12 C13 C14 121.0(8) . . ?
C12 C13 H13 119.5(5) . . ?
C7 C6 N2 108.1(9) . . ?
C5 C6 N2 120.8(10) . . ?
C5 C6 C7 131.2(11) . . ?
C29 C32 C33 121.4(9) . . ?
C31 C32 C33 120.2(10) . . ?
C31 C32 C29 118.4(10) . . ?
H74 C74 N25 126.1(5) . . ?
C75 C74 N25 107.9(9) . . ?
C75 C74 H74 126.1(6) . . ?
H12 C12 C13 119.9(5) . . ?
C9 C12 C13 120.3(8) . . ?
C9 C12 H12 119.9(5) . . ?
H11 C11 C14 119.5(5) . . ?
C10 C11 C14 121.1(8) . . ?
C10 C11 H11 119.5(5) . . ?
C47 C50 C49 119.6(12) . . ?
C51 C50 C49 120.9(12) . . ?
C51 C50 C47 119.3(10) . . ?
H20 C20 N7 118.8(6) . . ?
C21 C20 N7 122.3(13) . . ?
C21 C20 H20 118.8(9) . . ?
H19 C19 N7 118.6(6) . . ?
C23 C19 N7 122.9(12) . . ?
C23 C19 H19 118.6(8) . . ?
N17 C54 N18 111.1(10) . . ?
H54 C54 N18 124.4(6) . . ?
H54 C54 N17 124.4(6) . . ?
C8 C9 C12 123.3(8) . . ?
C10 C9 C12 118.4(8) . . ?
C10 C9 C8 118.3(7) . . ?
C6 C7 N4 105.2(10) . . ?
H7 C7 N4 127.4(6) . . ?
H7 C7 C6 127.4(7) . . ?
C32 C33 N11 110.9(8) . . ?
H33a C33 N11 109.5(6) . . ?
H33a C33 C32 109.5(6) . . ?
H33b C33 N11 109.5(5) . . ?
H33b C33 C32 109.5(6) . . ?
H33b C33 H33a 108.1 . . ?
N11 C36 N12 111.1(8) . . ?
H36 C36 N12 124.5(6) . . ?
H36 C36 N11 124.5(5) . . ?
C55 N19 Pd1 120.3(7) . . ?
C60 N19 Pd1 119.1(9) . . ?
C60 N19 C55 114.6(11) . . ?
C56 N19 Pd1 115.8(9) . . ?
C56 N19 C55 119.8(11) . . ?
C56 N19 C60 45.4(11) . . ?
C49 C48 H48 119.0(6) . . ?
C45 C48 H48 119.0(7) . . ?
C45 C48 C49 122.0(10) . . ?
C32 C29 C28 120.3(9) . . ?
H29 C29 C28 119.9(6) . . ?
H29 C29 C32 119.9(6) . . ?
N14 N15 N16 107.5(10) . . ?
H65 C65 N24 127.3(6) . . ?
C64 C65 N24 105.3(9) . . ?
C64 C65 H65 127.3(7) . . ?
C48 C49 C50 119.8(11) . . ?
H49 C49 C50 120.1(8) . . ?
H49 C49 C48 120.1(6) . . ?
C25 C24 N8 107.5(11) . . ?
C23 C24 N8 122.4(13) . . ?
C23 C24 C25 130.0(9) . . ?
C9 C8 N4 114.3(7) . . ?
H8a C8 N4 108.7(5) . . ?
H8a C8 C9 108.7(5) . . ?
H8b C8 N4 108.7(5) . . ?
H8b C8 C9 108.7(5) . . ?
H8b C8 H8a 107.615179679(18) . . ?
C1 C5 C6 120.0(10) . . ?
C4 C5 C6 122.3(13) . . ?
C4 C5 C1 117.7(11) . . ?
C9 C10 C11 121.4(8) . . ?
H10 C10 C11 119.3(5) . . ?
H10 C10 C9 119.3(5) . . ?
C42 N14 N15 108.4(12) . . ?
C5 C1 N1 122.7(11) . . ?
H1 C1 N1 118.6(8) . . ?
H1 C1 C5 118.6(6) . . ?
C71 C72 C73 122.0(11) . . ?
C69 C72 C73 118.9(12) . . ?
C69 C72 C71 119.2(11) . . ?
C30 C27 C28 118.4(11) . . ?
C26 C27 C28 121.3(10) . . ?
C26 C27 C30 120.4(10) . . ?
O2 N27 O1 122.5(13) . . ?
C77 N27 O1 123.0(14) . . ?
C77 N27 O2 114.4(13) . . ?
H55 C55 N19 118.0(6) . . ?
C59 C55 N19 118.0(11) . . ?
C59 C55 H55 113.1(8) . . ?
C63 C55 N19 124.0(12) . . ?
C63 C55 H55 118.0(9) . . ?
C63 C55 C59 33.1(9) . . ?
C72 C73 N25 113.8(8) . . ?
H73a C73 N25 108.8(7) . . ?
H73a C73 C72 108.8(8) . . ?
H73b C73 N25 108.8(6) . . ?
H73b C73 C72 108.8(6) . . ?
H73b C73 H73a 107.7 . . ?
C24 C23 C19 121.3(12) . . ?
C22 C23 C19 116.9(11) . . ?
C22 C23 C24 121.9(9) . . ?
C74 C75 N26 108.1(8) . . ?
H75 C75 N26 126.0(5) . . ?
H75 C75 C74 126.0(6) . . ?
H47 C47 C50 119.5(7) . . ?
C46 C47 C50 120.9(10) . . ?
C46 C47 H47 119.5(7) . . ?
H53 C53 N18 125.7(5) . . ?
C52 C53 N18 108.6(11) . . ?
C52 C53 H53 125.7(8) . . ?
C53 C52 N17 107.6(10) . . ?
H52 C52 N17 126.2(5) . . ?
H52 C52 C53 126.2(8) . . ?
F15 B3 F9 112.1(10) . . ?
F13 B3 F9 116.9(9) . . ?
F13 B3 F15 107.4(10) . . ?
F14 B3 F9 112.6(8) . . ?
F14 B3 F15 104.1(10) . . ?
F14 B3 F13 102.6(10) . . ?
F10 B3 F9 104.9(10) . . ?
F10 B3 F15 72.3(11) . . ?
F10 B3 F13 46.2(9) . . ?
F10 B3 F14 140.2(11) . . ?
F11 B3 F9 101.9(9) . . ?
F11 B3 F15 145.1(13) . . ?
F11 B3 F13 61.1(9) . . ?
F11 B3 F14 53.3(9) . . ?
F11 B3 F10 107.0(14) . . ?
F12 B3 F9 108.7(11) . . ?
F12 B3 F15 40.5(10) . . ?
F12 B3 F13 132.9(13) . . ?
F12 B3 F14 68.5(13) . . ?
F12 B3 F10 111.8(15) . . ?
F12 B3 F11 121.0(16) . . ?
O4 N28 O3 122.1(15) . . ?
C78 N28 O3 115.0(16) . . ?
C78 N28 O4 122.9(19) . . ?
C46 C45 C48 117.3(12) . . ?
C44 C45 C48 121.1(10) . . ?
C44 C45 C46 121.6(11) . . ?
H21 C21 C20 120.5(9) . . ?
C22 C21 C20 119.0(13) . . ?
C22 C21 H21 120.5(7) . . ?
H31 C31 C32 119.5(7) . . ?
C30 C31 C32 121.1(11) . . ?
C30 C31 H31 119.5(6) . . ?
H71 C71 C72 119.7(6) . . ?
C70 C71 C72 120.6(11) . . ?
C70 C71 H71 119.7(8) . . ?
H4 C4 C5 119.8(8) . . ?
C3 C4 C5 120.4(14) . . ?
C3 C4 H4 119.8(10) . . ?
C50 C51 N17 114.4(9) . . ?
H51a C51 N17 108.7(7) . . ?
H51a C51 C50 108.7(6) . . ?
H51b C51 N17 108.7(5) . . ?
H51b C51 C50 108.7(6) . . ?
H51b C51 H51a 107.6 . . ?
H70 C70 C71 120.4(8) . . ?
C67 C70 C71 119.2(13) . . ?
C67 C70 H70 120.4(8) . . ?
H38 C38 N13 118.7(10) . . ?
C39 C38 N13 122.6(15) . . ?
C39 C38 H38 118.7(8) . . ?
N20 C64 C65 103.4(13) . . ?
C59 C64 C65 131.0(11) . . ?
C59 C64 N20 114.7(16) . . ?
C63 C64 C65 125.7(12) . . ?
C63 C64 N20 130.9(14) . . ?
C63 C64 C59 31.3(8) . . ?
N22 C64 C65 108.9(15) . . ?
N22 C64 N20 37.6(19) . . ?
N22 C64 C59 120.1(14) . . ?
N22 C64 C63 113.9(15) . . ?
C45 C46 C47 120.4(12) . . ?
H46 C46 C47 119.8(7) . . ?
H46 C46 C45 119.8(8) . . ?
H2 C2 N1 118.9(8) . . ?
C3 C2 N1 122.2(11) . . ?
C3 C2 H2 118.9(7) . . ?
C21 C22 C23 120.0(9) . . ?
H22 C22 C23 120.0(6) . . ?
H22 C22 C21 120.0(7) . . ?
H69 C69 C72 119.9(8) . . ?
C68 C69 C72 120.2(14) . . ?
C68 C69 H69 119.9(9) . . ?
H43 C43 N16 127.6(9) . . ?
C42 C43 N16 104.9(11) . . ?
C42 C43 H43 127.6(7) . . ?
C66 C67 C70 121.1(16) . . ?
C68 C67 C70 118.6(12) . . ?
C68 C67 C66 120.3(16) . . ?
C31 C30 C27 120.7(10) . . ?
H30 C30 C27 119.7(6) . . ?
H30 C30 C31 119.7(6) . . ?
F8 B2 F7 110.1(7) . . ?
F6 B2 F7 108.6(9) . . ?
F6 B2 F8 112.7(10) . . ?
F5 B2 F7 107.0(10) . . ?
F5 B2 F8 109.8(9) . . ?
F5 B2 F6 108.5(8) . . ?
H37 C37 N13 118.9(7) . . ?
C41 C37 N13 122.3(10) . . ?
C41 C37 H37 118.9(7) . . ?
C27 C26 N10 112.4(8) . . ?
H26a C26 N10 109.1(5) . . ?
H26a C26 C27 109.1(5) . . ?
H26b C26 N10 109.1(6) . . ?
H26b C26 C27 109.1(6) . . ?
H26b C26 H26a 107.9 . . ?
C45 C44 N16 110.4(9) . . ?
H44a C44 N16 109.6(6) . . ?
H44a C44 C45 109.6(7) . . ?
H44b C44 N16 109.6(6) . . ?
H44b C44 C45 109.6(6) . . ?
H44b C44 H44a 108.11209454(2) . . ?
C2 C3 C4 119.2(13) . . ?
H3 C3 C4 120.4(10) . . ?
H3 C3 C2 120.4(7) . . ?
H39 C39 C38 119.9(8) . . ?
C40 C39 C38 120.2(12) . . ?
C40 C39 H39 119.9(9) . . ?
C42 C41 C37 119.8(10) . . ?
C40 C41 C37 119.9(15) . . ?
C40 C41 C42 120.3(15) . . ?
N20 N21 N24 107(2) . . ?
C43 C42 N14 109.0(14) . . ?
C41 C42 N14 120.3(15) . . ?
C41 C42 C43 130.7(11) . . ?
C67 C66 N24 115.2(9) . . ?
H66a C66 N24 108.5(8) . . ?
H66a C66 C67 108.5(10) . . ?
H66b C66 N24 108.5(9) . . ?
H66b C66 C67 108.5(10) . . ?
H66b C66 H66a 107.49299282(3) . . ?
C41 C40 C39 117.3(15) . . ?
H40 C40 C39 121.3(9) . . ?
H40 C40 C41 121.3(10) . . ?
N21 N20 C64 109(2) . . ?
C67 C68 C69 121.9(14) . . ?
H68 C68 C69 119.0(9) . . ?
H68 C68 C67 119.0(8) . . ?
C64 C59 C55 110.3(12) . . ?
C58 C59 C55 119.9(14) . . ?
C58 C59 C64 126.0(15) . . ?
F1 B1 F4 110.9(9) . . ?
F3 B1 F4 108.7(11) . . ?
F3 B1 F1 110.0(11) . . ?
F2 B1 F4 110.7(12) . . ?
F2 B1 F1 109.6(12) . . ?
F2 B1 F3 106.8(10) . . ?
H77a C77 N27 109.5 . . ?
H77b C77 N27 109.5 . . ?
H77b C77 H77a 109.5 . . ?
H77c C77 N27 109.5 . . ?
H77c C77 H77a 109.5 . . ?
H77c C77 H77b 109.5 . . ?
H60 C60 N19 118.9(8) . . ?
C61 C60 N19 122.2(17) . . ?
C61 C60 H60 118.9(12) . . ?
H78a C78 N28 109.5 . . ?
H78b C78 N28 109.5 . . ?
H78b C78 H78a 109.5 . . ?
H78c C78 N28 109.5 . . ?
H78c C78 H78a 109.5 . . ?
H78c C78 H78b 109.5 . . ?
H58 C58 C59 119.8(10) . . ?
C57 C58 C59 120.4(17) . . ?
C57 C58 H58 119.8(12) . . ?
C63 C62 H62 119.5(12) . . ?
C61 C62 H62 119.5(11) . . ?
C61 C62 C63 121.0(18) . . ?
H56 C56 N19 119.8(8) . . ?
C57 C56 N19 120.3(18) . . ?
C57 C56 H56 119.8(13) . . ?
C64 C63 C55 117.0(15) . . ?
C62 C63 C55 117.7(17) . . ?
C62 C63 C64 119.4(15) . . ?
N23 N22 C64 108(2) . . ?
N22 N23 N24 104(3) . . ?
C62 C61 C60 117.9(17) . . ?
H61 C61 C60 121.0(12) . . ?
H61 C61 C62 121.0(11) . . ?
C56 C57 C58 118(2) . . ?
H57 C57 C58 120.9(12) . . ?
H57 C57 C56 120.9(13) . . ?

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 N6 C18 N5 175.4(6) . . . . ?
Pt1 N6 C17 C16 -174.7(8) . . . . ?
Pt1 N12 C35 C34 -174.9(7) . . . . ?
Pt1 N12 C36 N11 174.3(8) . . . . ?
Pt1 N26 C76 N25 173.1(7) . . . . ?
Pt1 N26 C75 C74 -171.2(10) . . . . ?
Pt1 N18 C54 N17 -173.8(8) . . . . ?
Pt1 N18 C53 C52 174.2(9) . . . . ?
Pd1 N7 C20 C21 179.6(7) . . . . ?
Pd1 N7 C19 C23 -179.2(7) . . . . ?
Pd1 N1 C1 C5 -179.2(6) . . . . ?
Pd1 N1 C2 C3 178.9(9) . . . . ?
Pd1 N13 C38 C39 177.9(9) . . . . ?
Pd1 N13 C37 C41 -178.0(9) . . . . ?
Pd1 N19 C55 C59 -163.5(14) . . . . ?
Pd1 N19 C55 C63 158.3(13) . . . . ?
Pd1 N19 C60 C61 -169.7(18) . . . . ?
Pd1 N19 C56 C57 177.2(17) . . . . ?
N6 C18 N5 C16 -0.7(8) . . . . ?
N6 C18 N5 C15 171.6(6) . . . . ?
N6 C17 C16 N5 0.2(8) . . . . ?
N5 C15 C14 C13 9.6(9) . . . . ?
N5 C15 C14 C11 -172.1(7) . . . . ?
N12 C35 C34 N11 0.2(7) . . . . ?
N12 C36 N11 C34 -0.1(8) . . . . ?
N12 C36 N11 C33 -175.1(7) . . . . ?
N26 C76 N25 C74 -1.5(9) . . . . ?
N26 C76 N25 C73 179.6(8) . . . . ?
N26 C75 C74 N25 -1.0(9) . . . . ?
N11 C33 C32 C29 -110.1(9) . . . . ?
N11 C33 C32 C31 68.0(10) . . . . ?
N18 C54 N17 C52 0.5(9) . . . . ?
N18 C54 N17 C51 173.0(8) . . . . ?
N18 C53 C52 N17 -0.7(9) . . . . ?
N25 C73 C72 C71 -84.6(11) . . . . ?
N25 C73 C72 C69 95.7(12) . . . . ?
N7 C20 C21 C22 -1.9(12) . . . . ?
N7 C19 C23 C24 179.3(9) . . . . ?
N7 C19 C23 C22 1.0(11) . . . . ?
N4 N3 N2 C6 0.1(9) . . . . ?
N4 C7 C6 N2 1.8(9) . . . . ?
N4 C7 C6 C5 -179.6(7) . . . . ?
N4 C8 C9 C12 -31.1(11) . . . . ?
N4 C8 C9 C10 151.0(9) . . . . ?
N10 N9 N8 C24 0.3(9) . . . . ?
N10 C25 C24 N8 0.6(8) . . . . ?
N10 C25 C24 C23 177.9(6) . . . . ?
N10 C26 C27 C28 61.4(10) . . . . ?
N10 C26 C27 C30 -118.6(10) . . . . ?
C15 C14 C13 C12 178.4(9) . . . . ?
C15 C14 C11 C10 -177.8(8) . . . . ?
C14 C13 C12 C9 -1.3(11) . . . . ?
C14 C11 C10 C9 -0.2(11) . . . . ?
N17 C51 C50 C49 63.4(11) . . . . ?
N17 C51 C50 C47 -121.6(10) . . . . ?
N8 C24 C23 C19 174.8(9) . . . . ?
N8 C24 C23 C22 -7.0(10) . . . . ?
N1 C1 C5 C6 -179.8(9) . . . . ?
N1 C1 C5 C4 0.7(10) . . . . ?
N1 C2 C3 C4 -0.1(13) . . . . ?
N13 C38 C39 C40 1.4(14) . . . . ?
N13 C37 C41 C42 178.4(11) . . . . ?
N13 C37 C41 C40 -1.1(13) . . . . ?
N2 C6 C5 C1 162.5(9) . . . . ?
N2 C6 C5 C4 -17.9(11) . . . . ?
N16 N15 N14 C42 0.4(11) . . . . ?
N16 C43 C42 N14 0.1(10) . . . . ?
N16 C43 C42 C41 -179.3(8) . . . . ?
N16 C44 C45 C48 -101.7(10) . . . . ?
N16 C44 C45 C46 79.0(12) . . . . ?
C28 C29 C32 C33 178.5(9) . . . . ?
C28 C29 C32 C31 0.3(11) . . . . ?
C28 C27 C30 C31 -0.2(12) . . . . ?
C25 C24 C23 C19 -2.2(12) . . . . ?
C25 C24 C23 C22 176.0(10) . . . . ?
N24 C65 C64 N20 18.9(14) . . . . ?
N24 C65 C64 C59 159.9(13) . . . . ?
N24 C65 C64 C63 -160.3(12) . . . . ?
N24 C65 C64 N22 -20(2) . . . . ?
N24 N21 N20 C64 8(2) . . . . ?
N24 C66 C67 C70 83.6(16) . . . . ?
N24 C66 C67 C68 -97.5(16) . . . . ?
N24 N23 N22 C64 -3(4) . . . . ?
C13 C12 C9 C8 -176.1(9) . . . . ?
C13 C12 C9 C10 1.7(12) . . . . ?
C6 C5 C4 C3 178.7(9) . . . . ?
C32 C31 C30 C27 -0.7(13) . . . . ?
C12 C9 C10 C11 -1.0(10) . . . . ?
C11 C10 C9 C8 177.0(10) . . . . ?
C50 C49 C48 C45 -0.2(12) . . . . ?
C50 C47 C46 C45 0.0(14) . . . . ?
C20 C21 C22 C23 3.3(11) . . . . ?
C19 C23 C22 C21 -2.8(10) . . . . ?
N19 C55 C59 C64 -168.1(17) . . . . ?
N19 C55 C59 C58 -9(2) . . . . ?
N19 C55 C63 C64 160.5(17) . . . . ?
N19 C55 C63 C62 8(2) . . . . ?
N19 C60 C61 C62 14(3) . . . . ?
N19 C56 C57 C58 -15(3) . . . . ?
C48 C45 C46 C47 0.3(12) . . . . ?
N15 N14 C42 C43 -0.3(12) . . . . ?
N15 N14 C42 C41 179.2(10) . . . . ?
C65 C64 N20 N21 -17.2(17) . . . . ?
C65 C64 C59 C55 153(2) . . . . ?
C65 C64 C59 C58 -5(2) . . . . ?
C65 C64 C63 C55 -179.8(17) . . . . ?
C65 C64 C63 C62 -27(2) . . . . ?
C65 C64 N22 N23 15(3) . . . . ?
C24 C23 C22 C21 178.9(9) . . . . ?
C5 C4 C3 C2 1.4(11) . . . . ?
N14 C42 C41 C37 -21.5(13) . . . . ?
N14 C42 C41 C40 158.0(11) . . . . ?
C72 C71 C70 C67 1.5(11) . . . . ?
C72 C69 C68 C67 1.1(14) . . . . ?
C55 C59 C64 N20 -69.5(19) . . . . ?
C55 C59 C64 C63 60(2) . . . . ?
C55 C59 C64 N22 -27(3) . . . . ?
C55 C59 C58 C57 13(3) . . . . ?
C55 C63 C64 N20 1(2) . . . . ?
C55 C63 C64 C59 -68(2) . . . . ?
C55 C63 C64 N22 41(3) . . . . ?
C55 C63 C62 C61 -11(2) . . . . ?
C47 C46 C45 C44 179.6(13) . . . . ?
C71 C70 C67 C66 175.1(9) . . . . ?
C71 C70 C67 C68 -3.8(12) . . . . ?
C70 C67 C68 C69 2.5(12) . . . . ?
C38 C39 C40 C41 0.2(15) . . . . ?
C64 C59 C58 C57 169(3) . . . . ?
C64 C63 C62 C61 -163(2) . . . . ?
C69 C68 C67 C66 -176.4(12) . . . . ?
C43 C42 C41 C37 157.9(14) . . . . ?
C43 C42 C41 C40 -22.6(15) . . . . ?
C37 C41 C40 C39 -0.3(14) . . . . ?
C39 C40 C41 C42 -179.8(11) . . . . ?
C59 C58 C57 C56 -1(4) . . . . ?
C60 C61 C62 C63 1(3) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.500 1.000 0.500 402.6 117.4 '2 CH3NO2BF4'
2 0.201 0.829 0.844 10.9 0.0 ?
3 0.500 0.500 1.000 81.4 17.8 ?
4 0.799 0.171 0.156 10.9 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2

_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 1.259
_oxdiff_exptl_absorpt_empirical_full_min 0.879
loop_
_restr_U_iso_atom_site_label
_restr_U_iso_weight_param
C57 0.0100

# start Validation Reply Form
_vrf_PLAT973_ACP_082             
;
PROBLEM: Check Calcd Positive Resid. Density on       Pt1       2.28 eA-3 
RESPONSE: Residual density from fourier ripples caused by heavy atom.
;
_vrf_PLAT215_ACP_082             
;
PROBLEM: Disordered N22       has ADP max/min Ratio .....        4.2 Note  
RESPONSE: Disordered N atom in a triazole ring
;
_vrf_PLAT971_ACP_082             
;
PROBLEM: Check Calcd Resid. Dens.  0.63Ang From Pd1             2.66 eA-3  
RESPONSE: Pd: Residual density from fourier ripples caused by heavy atom.
C: Difficulties with absorption correction because of the small size of the crystal.
;
_vrf_PLAT972_ACP_082             
;
PROBLEM: Check Calcd Resid. Dens.  1.11Ang From N1             -3.28 eA-3  
RESPONSE: Difficulties with absorption correction because of the small size of the crystal.
;
# end Validation Reply Form
_refine_special_details          SQUEEZE
####################################################################### 
# 
# 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_exp_3876
_database_code_depnum_ccdc_archive 'CCDC 2175044'
loop_
_audit_author_name
_audit_author_address
'Aston Pearcy'
;University of Otago
New Zealand
;
_audit_update_record             
;
2023-06-22 deposited with the CCDC.	2023-07-14 downloaded from the CCDC.
;
_audit_creation_date             2023-06-22
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_chemical_formula_moiety         
'C72 H64 N24 Pd Pt, 2(B F4), C H3 O3 S, 3(C2 H3 N), 1[B2F8C2H6C2N2]'
_chemical_formula_sum            'C83 H82 B4 F16 N29 O3 Pd1 Pt1 S1'
_chemical_formula_weight         2214.600
_chemical_oxdiff_usercomment     M710
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
B 0.00963 0.00408 2.05450 1.33260 1.09790 0.70680 23.21850 1.02100 60.34980
0.14030 -0.19320 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.01920 0.00962 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
F 0.07537 0.05506 3.53920 2.64120 1.51700 1.02430 10.28250 4.29440 0.26150
26.14760 0.27760 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.03256 0.01839 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.05239 0.03377 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.25080 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Pd 0.17446 3.99061 19.33190 15.50170 5.29537 0.60584 0.69866 7.98929 25.20520
76.89860 5.26593 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Pt -4.33214 7.24634 27.00590 17.76390 15.71310 5.78370 1.51293 8.81174 0.42459
38.61030 11.68830 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
S 0.33537 0.55136 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.86690 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_symmetry_Int_Tables_number      2
_cell_length_a                   13.8621(2)
_cell_length_b                   14.0385(3)
_cell_length_c                   27.2264(6)
_cell_angle_alpha                79.615(2)
_cell_angle_beta                 75.366(2)
_cell_angle_gamma                89.377(2)
_cell_volume                     5039.14(18)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    31815
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      76.0890
_cell_measurement_theta_min      3.8930
_exptl_absorpt_coefficient_mu    4.967
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70319
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.460
_exptl_crystal_description       plate
_exptl_crystal_F_000             2223.315
_exptl_crystal_preparation       
'Slow diffusion of diethyl ether into acetonitrile in the fridge'
_exptl_crystal_recrystallization_method 
'Slow diffusion of diethyl ether into a concentrated acetonitrile solution of the host guest adduct at 277 K'
_exptl_crystal_size_max          0.169
_exptl_crystal_size_mid          0.114
_exptl_crystal_size_min          0.098
_diffrn_reflns_av_R_equivalents  0.0423
_diffrn_reflns_av_unetI/netI     0.0396
_diffrn_reflns_Laue_measured_fraction_full 0.9969
_diffrn_reflns_Laue_measured_fraction_max 0.9661
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            55561
_diffrn_reflns_point_group_measured_fraction_full 0.9969
_diffrn_reflns_point_group_measured_fraction_max 0.9661
_diffrn_reflns_theta_full        67.6840
_diffrn_reflns_theta_max         76.58
_diffrn_reflns_theta_min         3.90
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3449
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.9969
_diffrn_measured_fraction_theta_max 0.9661
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -115.00 -14.00   1.00   13.50    --  -42.17 -57.00-120.00  101
  2  ω   -116.00 -18.00   1.00   13.50    --  -42.17 -38.00 120.00   98
  3  ω      9.00  42.00   1.00   13.50    --   42.17  78.00-135.48   33
  4  ω    -21.00  75.00   1.00   13.50    --   42.17 -77.00   0.00   96
  5  ω      9.00  42.00   1.00   13.50    --   42.17  79.00 138.33   33
  6  ω     30.00 106.00   1.00   54.00    --  112.00 -95.00  30.00   76
  7  ω     86.00 178.00   1.00   54.00    --  112.00  45.00  60.00   92
  8  ω     30.00 106.00   1.00   54.00    --  112.00 -95.00 -60.00   76
  9  ω     30.00 106.00   1.00   54.00    --  112.00 -95.00-120.00   76
 10  ω     84.00 178.00   1.00   54.00    --  112.00  30.00 150.00   94
 11  ω     83.00 178.00   1.00   54.00    --  112.00  63.00-158.89   95
 12  ω     83.00 178.00   1.00   54.00    --  112.00  61.00-120.00   95
 13  ω    103.00 178.00   1.00   54.00    --  112.00  77.00  90.00   75
 14  ω     40.00 141.00   1.00   54.00    --  112.00 -61.00  60.00  101
 15  ω     32.00 108.00   1.00   54.00    --  112.00-102.00 140.12   76
 16  ω    -67.00  32.00   1.00   13.50    --  -42.17  38.00 150.00   99
 17  ω   -115.00 -14.00   1.00   13.50    --  -42.17 -57.00   0.00  101
 18  ω    -87.00  -6.00   1.00   13.50    --  -42.17 125.00 150.00   81
 19  ω      9.00  42.00   1.00   13.50    --   42.17  81.00  11.37   33
 20  ω     85.00 178.00   1.00   54.00    --  112.00  49.00   9.26   93
 21  ω     83.00 178.00   1.00   54.00    --  112.00  61.00  90.00   95
 22  ω     59.00 178.00   1.00   54.00    --  112.00  15.00   0.00  119
 23  ω     82.00 132.00   1.00   54.00    --  112.00  64.00 167.61   50
;
_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      0.0511411000
_diffrn_orient_matrix_UB_12      -0.0962189000
_diffrn_orient_matrix_UB_13      0.0121016000
_diffrn_orient_matrix_UB_21      -0.0194905000
_diffrn_orient_matrix_UB_22      0.0111559000
_diffrn_orient_matrix_UB_23      0.0569228000
_diffrn_orient_matrix_UB_31      -0.1010705000
_diffrn_orient_matrix_UB_32      -0.0554702000
_diffrn_orient_matrix_UB_33      0.0124138000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\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         0.0
_reflns_limit_h_max              17
_reflns_limit_h_min              -16
_reflns_limit_k_max              17
_reflns_limit_k_min              -17
_reflns_limit_l_max              34
_reflns_limit_l_min              0
_reflns_number_gt                19096
_reflns_number_total             20488
_reflns_odcompleteness_completeness 99.52
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     69.95
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.8811
_refine_diff_density_min         -2.0988
_refine_diff_density_rms         0.2156
_refine_ls_d_res_high            0.7926
_refine_ls_d_res_low             11.3449
_refine_ls_goodness_of_fit_ref   1.0290
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    136
_refine_ls_number_parameters     1130
_refine_ls_number_reflns         20488
_refine_ls_number_restraints     35
_refine_ls_R_factor_all          0.0787
_refine_ls_R_factor_gt           0.0710
_refine_ls_restrained_S_all      1.0280
_refine_ls_shift/su_max          0.0010
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0462P)²+65.7314P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1775
_refine_ls_wR_factor_ref         0.1804
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O6-S01Q
 1.7 with sigma of 0.02
 O15-C038
 3 with sigma of 0.04
 O6-C038
 3 with sigma of 0.04
 O3-C038
 3 with sigma of 0.04
 O18-C038
 3 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
O6 \\sim O3 \\sim O15 \\sim O18: within 1.7A with sigma of 0.0004 and sigma for
terminal atoms of 0.0008 within 1.7A
Uanis(O18) \\sim Ueq, Uanis(O3) \\sim Ueq, Uanis(O6) \\sim Ueq, Uanis(O15)
\\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C01C) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
4. Others
 Fixed Sof: F031(0.5) F03G(0.5) F03I(0.5) O18(0.75) O15(0.75) F11(0.5)
 O3(0.75) O6(0.75)
5.a Secondary CH2 refined with riding coordinates:
 C01O(H01a,H01b), C01S(H01h,H01i), C01Y(H01j,H01m), C02D(H02d,H02e), C02F(H02g,
 H02h), C02T(H02u,H02v), C02Y(H02w,H02y), C02Z(H02z,Hb)
5.b Aromatic/amide H refined with riding coordinates:
 C00O(H00O), C00P(H00P), C00W(H00W), C00X(H00X), C00Z(H00Z), C010(H010),
 C011(H011), C014(H014), C015(H015), C017(H017), C018(H018), C019(H019),
 C01C(H01C), C01D(H01D), C01E(H01E), C01F(H01F), C01G(H01G), C01K(H01K),
 C01L(H01L), C01N(H01N), C01R(H01R), C01Z(H01Z), C020(H020), C021(H021),
 C022(H022), C023(H023), C024(H024), C025(H025), C027(H027), C028(H028),
 C029(H029), C02A(H02A), C02B(H02B), C02C(H02C), C02E(H02f), C02G(H02i),
 C02H(H02j), C02I(H02k), C02J(H02l), C02K(H02m), C02L(H02n), C02M(H02o),
 C02N(H02p), C02P(H02q), C02Q(H02r), C02R(H02s), C02S(H02t), C02X(H02X)
5.c Idealised Me refined as rotating group:
 C02W(H02,H,Ha), C033(H03g,H03h,H03i), C038(H03a,H03b,H03c), C03H(H03d,H03e,
 H03f)
6. A solvent mask was applied to resolve diffuse electron density, where a void consisting of 122 electrons was measured in the asymmetric unit, this was attributed to two tetrafluoroborate anions and two molecules of acetonitrile.
;
_atom_sites_solution_primary     dual
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_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_group
Pt00 Pt 0.55297(3) 0.61336(2) 0.418933(11) 0.03808(10) Uani 1.000000 . . . .
Pd00 Pd 0.73629(3) 0.73958(3) 0.029503(16) 0.01943(10) Uani 1.000000 . . . .
N003 N 0.8679(3) 0.7991(3) 0.02901(19) 0.0189(9) Uani 1.000000 . . . .
N004 N 0.6058(4) 0.6817(3) 0.02710(19) 0.0201(10) Uani 1.000000 . . . .
N005 N 0.6750(4) 0.8717(3) 0.02860(19) 0.0202(10) Uani 1.000000 . . . .
N006 N 0.7982(4) 0.6071(3) 0.02819(19) 0.0210(10) Uani 1.000000 . . . .
N007 N 1.0602(4) 1.0091(4) 0.0949(2) 0.0298(12) Uani 1.000000 . . . .
N008 N 0.4105(4) 0.3285(4) 0.14465(19) 0.0236(10) Uani 1.000000 . . . .
N009 N 0.3456(4) 0.4262(4) 0.0932(2) 0.0279(11) Uani 1.000000 . . . .
N00A N 0.9967(4) 0.3576(4) 0.0981(2) 0.0295(12) Uani 1.000000 . . . .
N00B N 0.9452(4) 1.0705(4) 0.1478(2) 0.0265(11) Uani 1.000000 . . . .
N00C N 1.0552(4) 0.4299(4) 0.14778(19) 0.0246(10) Uani 1.000000 . . . .
N00D N 1.0447(4) 1.0707(4) 0.1269(2) 0.0321(12) Uani 1.000000 . . . .
N00E N 0.3307(4) 0.3429(4) 0.1249(2) 0.0283(11) Uani 1.000000 . . . .
N00F N 0.4087(4) 1.0747(4) 0.0978(2) 0.0309(12) Uani 1.000000 . . . .
F00G F 0.1648(5) 0.6891(4) 0.17925(19) 0.0733(18) Uani 1.000000 . . . .
N00H N 0.4745(5) 0.4937(5) 0.4163(2) 0.0420(15) Uani 1.000000 . . . .
N00I N 0.4295(5) 0.6901(5) 0.4196(2) 0.0401(14) Uani 1.000000 . . . .
N00J N 0.3590(5) 0.4065(5) 0.4020(2) 0.0440(15) Uani 1.000000 . . . .
N00K N 0.3020(4) 0.9677(4) 0.1482(2) 0.0266(11) Uani 1.000000 . . . .
F00L F 0.6157(5) 0.2059(7) 0.1071(2) 0.104(3) Uani 1.000000 . . . .
N00M N 1.0556(4) 0.3475(4) 0.1295(2) 0.0312(12) Uani 1.000000 . . . .
C00N C 0.9649(4) 0.9016(4) 0.0610(2) 0.0231(12) Uani 1.000000 . . . .
C00O C 0.8810(4) 0.4295(4) 0.0249(2) 0.0234(12) Uani 1.000000 . . . .
H00O H 0.9076(4) 0.3685(4) 0.0242(2) 0.0281(14) Uiso 1.000000 R . . .
C00P C 0.4276(5) 0.6028(4) 0.0218(2) 0.0248(12) Uani 1.000000 . . . .
H00P H 0.3672(5) 0.5767(4) 0.0202(2) 0.0298(15) Uiso 1.000000 R . . .
N00Q N 0.6275(5) 0.7348(5) 0.4219(2) 0.0428(15) Uani 1.000000 . . . .
C00R C 0.8950(4) 0.4827(4) 0.0612(2) 0.0213(11) Uani 1.000000 . . . .
F00S F 0.1949(7) 0.6348(4) 0.1056(2) 0.098(3) Uani 1.000000 . . . .
C00T C 0.4757(4) 0.5578(4) 0.0584(2) 0.0192(11) Uani 1.000000 . . . .
N00U N 0.3196(4) 1.0632(4) 0.1298(2) 0.0316(12) Uani 1.000000 . . . .
C00V C 0.9591(5) 0.4483(4) 0.0961(2) 0.0236(12) Uani 1.000000 . . . .
C00W C 0.6833(5) 1.0388(4) -0.0104(2) 0.0252(12) Uani 1.000000 . . . .
H00W H 0.7164(5) 1.0904(4) -0.0352(2) 0.0303(15) Uiso 1.000000 R . . .
C00X C 1.0497(4) 0.8837(4) 0.0238(2) 0.0240(12) Uani 1.000000 . . . .
H00X H 1.1114(4) 0.9107(4) 0.0228(2) 0.0288(15) Uiso 1.000000 R . . .
C00Y C 0.4365(4) 0.4661(4) 0.0928(2) 0.0227(12) Uani 1.000000 . . . .
C00Z C 0.8511(4) 0.5714(4) 0.0622(2) 0.0216(11) Uani 1.000000 . . . .
H00Z H 0.8582(4) 0.6071(4) 0.0868(2) 0.0259(14) Uiso 1.000000 R . . .
C010 C 0.9498(4) 0.7850(4) -0.0080(2) 0.0201(11) Uani 1.000000 . . . .
H010 H 0.9439(4) 0.7470(4) -0.0319(2) 0.0241(13) Uiso 1.000000 R . . .
C011 C 0.7217(5) 0.9478(4) -0.0080(2) 0.0242(12) Uani 1.000000 . . . .
H011 H 0.7806(5) 0.9381(4) -0.0317(2) 0.0290(14) Uiso 1.000000 R . . .
N012 N 0.3293(6) 0.8084(5) 0.4088(3) 0.0477(17) Uani 1.000000 . . . .
F013 F 0.1923(7) 0.7973(4) 0.1062(2) 0.096(3) Uani 1.000000 . . . .
C014 C 1.0425(5) 0.8262(4) -0.0113(3) 0.0278(13) Uani 1.000000 . . . .
H014 H 1.0985(5) 0.8152(4) -0.0366(3) 0.0334(16) Uiso 1.000000 R . . .
C015 C 0.8282(4) 0.4673(4) -0.0097(2) 0.0230(12) Uani 1.000000 . . . .
H015 H 0.8197(4) 0.4327(4) -0.0345(2) 0.0276(14) Uiso 1.000000 R . . .
C017 C 0.8780(4) 0.8568(4) 0.0623(2) 0.0209(11) Uani 1.000000 . . . .
H017 H 0.8217(4) 0.8664(4) 0.0878(2) 0.0251(13) Uiso 1.000000 R . . .
C018 C 0.4775(4) 0.4024(5) 0.1255(2) 0.0248(12) Uani 1.000000 . . . .
H018 H 0.5388(4) 0.4091(5) 0.1329(2) 0.0297(15) Uiso 1.000000 R . . .
C019 C 0.5639(4) 0.6006(4) 0.0607(2) 0.0236(12) Uani 1.000000 . . . .
H019 H 0.5952(4) 0.5729(4) 0.0859(2) 0.0283(14) Uiso 1.000000 R . . .
C01A C 0.5454(4) 0.9747(4) 0.0606(2) 0.0222(12) Uani 1.000000 . . . .
C01B C 0.9716(4) 0.9693(4) 0.0953(2) 0.0241(12) Uani 1.000000 . . . .
C01C C 0.5586(4) 0.7222(4) -0.0087(2) 0.0195(11) Uani 1.000000 . U . .
H01C H 0.5875(4) 0.7773(4) -0.0321(2) 0.0234(13) Uiso 1.000000 R . . .
C01D C 0.5890(4) 0.8844(4) 0.0618(2) 0.0207(11) Uani 1.000000 . . . .
H01D H 0.5572(4) 0.8319(4) 0.0864(2) 0.0249(13) Uiso 1.000000 R . . .
C01E C 0.9967(5) 0.4948(4) 0.1272(2) 0.0252(12) Uani 1.000000 . . . .
H01E H 0.9849(5) 0.5576(4) 0.1331(2) 0.0302(15) Uiso 1.000000 R . . .
C01F C 0.4688(5) 0.6854(4) -0.0121(2) 0.0256(12) Uani 1.000000 . . . .
H01F H 0.4373(5) 0.7158(4) -0.0368(2) 0.0307(15) Uiso 1.000000 R . . .
C01G C 0.7872(4) 0.5579(4) -0.0077(2) 0.0230(12) Uani 1.000000 . . . .
H01G H 0.7519(4) 0.5843(4) -0.0315(2) 0.0276(14) Uiso 1.000000 R . . .
F01H F 0.6629(4) 0.1910(7) 0.1795(2) 0.100(3) Uani 1.000000 . . . .
N01I N 0.6764(5) 0.5343(5) 0.4215(2) 0.0433(16) Uani 1.000000 . . . .
C01J C 0.4486(5) 0.9851(4) 0.0956(2) 0.0239(12) Uani 1.000000 . . . .
C01K C 0.5957(5) 1.0526(4) 0.0240(3) 0.0267(13) Uani 1.000000 . . . .
H01K H 0.5697(5) 1.1141(4) 0.0230(3) 0.0321(15) Uiso 1.000000 R . . .
C01L C 0.3795(5) 0.9167(4) 0.1277(2) 0.0254(12) Uani 1.000000 . . . .
H01L H 0.3852(5) 0.8498(4) 0.1338(2) 0.0305(15) Uiso 1.000000 R . . .
F01M F 0.7826(4) 0.2142(7) 0.1065(2) 0.102(3) Uani 1.000000 . . . .
C01N C 0.8974(5) 1.0081(5) 0.1287(2) 0.0268(13) Uani 1.000000 . . . .
H01N H 0.8292(5) 0.9945(5) 0.1366(2) 0.0322(15) Uiso 1.000000 R . . .
C01O C 0.9049(5) 1.1283(5) 0.1874(2) 0.0269(13) Uani 1.000000 . . . .
H01a H 0.8425(5) 1.1548(5) 0.1824(2) 0.0323(15) Uiso 1.000000 R . . .
H01b H 0.9512(5) 1.1821(5) 0.1836(2) 0.0323(15) Uiso 1.000000 R . . .
C01P C 0.3781(4) 0.2725(4) 0.2374(2) 0.0241(12) Uani 1.000000 . . . .
S01Q S 0.6609(8) 0.6991(7) 0.1736(2) 0.220(4) Uani 1.000000 D . . .
C01R C 0.4720(7) 0.4020(5) 0.4457(3) 0.0409(18) Uani 1.000000 . . . .
H01R H 0.5122(7) 0.3813(5) 0.4679(3) 0.049(2) Uiso 1.000000 R . . .
C01S C 0.4110(5) 0.2438(5) 0.1851(2) 0.0288(13) Uani 1.000000 . . . .
H01h H 0.4777(5) 0.2189(5) 0.1803(2) 0.0345(16) Uiso 1.000000 R . . .
H01i H 0.3663(5) 0.1930(5) 0.1828(2) 0.0345(16) Uiso 1.000000 R . . .
N01T N 0.7438(6) 0.8427(5) 0.4130(3) 0.0527(18) Uani 1.000000 . . . .
C01U C 0.8874(5) 1.0693(4) 0.2411(2) 0.0277(13) Uani 1.000000 . . . .
C01V C 1.0408(4) 0.4134(5) 0.2401(2) 0.0253(12) Uani 1.000000 . . . .
C01W C 0.2277(5) 0.9249(5) 0.2407(3) 0.0279(13) Uani 1.000000 . . . .
N01X N 0.7845(6) 0.4221(5) 0.4103(3) 0.0530(19) Uani 1.000000 . . . .
C01Y C 1.1091(5) 0.4371(5) 0.1869(2) 0.0277(13) Uani 1.000000 . . . .
H01j H 1.1635(5) 0.3928(5) 0.1838(2) 0.0332(16) Uiso 1.000000 R . . .
H01m H 1.1373(5) 0.5024(5) 0.1811(2) 0.0332(16) Uiso 1.000000 R . . .
C01Z C 0.8128(7) 0.4756(7) 0.4414(3) 0.052(2) Uani 1.000000 . . . .
H01Z H 0.8677(7) 0.4658(7) 0.4552(3) 0.062(3) Uiso 1.000000 R . . .
C020 C 0.4010(7) 0.3479(6) 0.4364(3) 0.048(2) Uani 1.000000 . . . .
H020 H 0.3837(7) 0.2831(6) 0.4506(3) 0.057(2) Uiso 1.000000 R . . .
C021 C 0.9662(5) 1.0451(5) 0.2628(3) 0.0291(13) Uani 1.000000 . . . .
H021 H 1.0306(5) 1.0674(5) 0.2448(3) 0.0349(16) Uiso 1.000000 R . . .
C022 C 0.4216(7) 0.7802(6) 0.3954(3) 0.0438(18) Uani 1.000000 . . . .
H022 H 0.4741(7) 0.8179(6) 0.3721(3) 0.053(2) Uiso 1.000000 R . . .
C023 C 0.4478(5) 0.2984(6) 0.2618(3) 0.0360(15) Uani 1.000000 . . . .
H023 H 0.5154(5) 0.2932(6) 0.2470(3) 0.0432(18) Uiso 1.000000 R . . .
C024 C 0.2782(5) 0.2793(5) 0.2609(2) 0.0269(13) Uani 1.000000 . . . .
H024 H 0.2308(5) 0.2624(5) 0.2448(2) 0.0322(15) Uiso 1.000000 R . . .
C025 C 1.0093(5) 0.3175(5) 0.2625(3) 0.0329(14) Uani 1.000000 . . . .
H025 H 1.0331(5) 0.2681(5) 0.2446(3) 0.0395(17) Uiso 1.000000 R . . .
C026 C 0.3169(6) 0.3387(6) 0.3310(3) 0.0380(16) Uani 1.000000 . . . .
C027 C 0.2354(5) 1.0069(5) 0.2628(3) 0.0311(14) Uani 1.000000 . . . .
H027 H 0.2259(5) 1.0679(5) 0.2451(3) 0.0373(17) Uiso 1.000000 R . . .
C028 C 0.2468(5) 0.3104(5) 0.3075(3) 0.0327(14) Uani 1.000000 . . . .
H028 H 0.1790(5) 0.3125(5) 0.3230(3) 0.0393(17) Uiso 1.000000 R . . .
C029 C 1.0027(7) 0.4850(5) 0.2676(3) 0.0451(19) Uani 1.000000 . . . .
H029 H 1.0219(7) 0.5494(5) 0.2534(3) 0.054(2) Uiso 1.000000 R . . .
C02A C 0.7924(6) 1.0367(6) 0.2690(3) 0.0461(19) Uani 1.000000 . . . .
H02A H 0.7388(6) 1.0526(6) 0.2547(3) 0.055(2) Uiso 1.000000 R . . .
C02B C 0.7450(6) 0.5469(6) 0.4486(3) 0.0438(18) Uani 1.000000 . . . .
H02B H 0.7454(6) 0.5948(6) 0.4681(3) 0.053(2) Uiso 1.000000 R . . .
C02C C 0.7191(7) 0.7611(6) 0.3991(3) 0.049(2) Uani 1.000000 . . . .
H02C H 0.7621(7) 0.7282(6) 0.3763(3) 0.059(2) Uiso 1.000000 R . . .
C02D C 0.2802(7) 0.3762(8) 0.3811(3) 0.053(2) Uani 1.000000 . . . .
H02d H 0.2391(7) 0.3258(8) 0.4066(3) 0.063(3) Uiso 1.000000 R . . .
H02e H 0.2384(7) 0.4308(8) 0.3753(3) 0.063(3) Uiso 1.000000 R . . .
C02E C 0.9495(6) 0.9874(5) 0.3115(3) 0.0389(16) Uani 1.000000 . . . .
H02f H 1.0034(6) 0.9705(5) 0.3254(3) 0.0467(19) Uiso 1.000000 R . . .
C02F C 0.2105(4) 0.9341(5) 0.1883(3) 0.0279(13) Uani 1.000000 . . . .
H02g H 0.1884(4) 0.8717(5) 0.1837(3) 0.0335(16) Uiso 1.000000 R . . .
H02h H 0.1584(4) 0.9796(5) 0.1849(3) 0.0335(16) Uiso 1.000000 R . . .
C02G C 0.4064(7) 0.4918(6) 0.3910(3) 0.050(2) Uani 1.000000 . . . .
H02i H 0.3928(7) 0.5443(6) 0.3679(3) 0.060(2) Uiso 1.000000 R . . .
C02H C 0.9437(5) 0.2949(5) 0.3106(3) 0.0358(15) Uani 1.000000 . . . .
H02j H 0.9235(5) 0.2307(5) 0.3247(3) 0.0430(18) Uiso 1.000000 R . . .
C02I C 0.2568(6) 0.9991(5) 0.3101(3) 0.0366(16) Uani 1.000000 . . . .
H02k H 0.2610(6) 1.0544(5) 0.3239(3) 0.0439(19) Uiso 1.000000 R . . .
C02J C 0.5883(7) 0.8033(5) 0.4527(3) 0.0435(18) Uani 1.000000 . . . .
H02l H 0.5238(7) 0.8028(5) 0.4736(3) 0.052(2) Uiso 1.000000 R . . .
C02K C 0.9363(7) 0.4623(6) 0.3159(3) 0.053(2) Uani 1.000000 . . . .
H02m H 0.9108(7) 0.5116(6) 0.3336(3) 0.064(3) Uiso 1.000000 R . . .
C02L C 0.2416(7) 0.8353(5) 0.2683(3) 0.047(2) Uani 1.000000 . . . .
H02n H 0.2353(7) 0.7796(5) 0.2551(3) 0.056(2) Uiso 1.000000 R . . .
C02M C 0.4174(6) 0.3324(7) 0.3082(3) 0.0466(19) Uani 1.000000 . . . .
H02o H 0.4648(6) 0.3507(7) 0.3239(3) 0.056(2) Uiso 1.000000 R . . .
C02N C 0.6613(7) 0.8691(7) 0.4464(3) 0.054(2) Uani 1.000000 . . . .
H02p H 0.6567(7) 0.9233(7) 0.4620(3) 0.065(3) Uiso 1.000000 R . . .
C02O C 0.9077(6) 0.3667(6) 0.3380(3) 0.0413(18) Uani 1.000000 . . . .
C02P C 0.7031(7) 0.4588(6) 0.3986(3) 0.049(2) Uani 1.000000 . . . .
H02q H 0.6695(7) 0.4353(6) 0.3774(3) 0.059(3) Uiso 1.000000 R . . .
C02Q C 0.7759(6) 0.9810(7) 0.3176(3) 0.055(2) Uani 1.000000 . . . .
H02r H 0.7110(6) 0.9607(7) 0.3359(3) 0.066(3) Uiso 1.000000 R . . .
C02R C 0.3348(7) 0.6606(7) 0.4493(3) 0.056(2) Uani 1.000000 . . . .
H02s H 0.3162(7) 0.6005(7) 0.4704(3) 0.067(3) Uiso 1.000000 R . . .
C02S C 0.2651(8) 0.8279(6) 0.3155(3) 0.056(2) Uani 1.000000 . . . .
H02t H 0.2763(8) 0.7673(6) 0.3330(3) 0.067(3) Uiso 1.000000 R . . .
C02T C 0.8392(8) 0.8957(8) 0.3935(4) 0.064(3) Uani 1.000000 . . . .
H02u H 0.8448(8) 0.9388(8) 0.4169(4) 0.077(3) Uiso 1.000000 R . . .
H02v H 0.8922(8) 0.8499(8) 0.3934(4) 0.077(3) Uiso 1.000000 R . . .
C02U C 0.8539(6) 0.9546(6) 0.3398(3) 0.0431(18) Uani 1.000000 . . . .
C02V C 0.2721(6) 0.9093(6) 0.3371(3) 0.0414(17) Uani 1.000000 . . . .
C02W C 0.3587(11) 0.5567(8) 0.2081(4) 0.083(4) Uani 1.000000 . . . .
H02 H 0.405(6) 0.604(4) 0.1841(9) 0.125(6) Uiso 1.000000 GR . . .
H H 0.388(7) 0.494(3) 0.2098(9) 0.125(6) Uiso 1.000000 GR . . .
Ha H 0.2986(15) 0.554(7) 0.1969(16) 0.125(6) Uiso 1.000000 GR . . .
C02X C 0.2737(8) 0.7347(8) 0.4421(4) 0.062(3) Uani 1.000000 . . . .
H02X H 0.2056(8) 0.7347(8) 0.4573(4) 0.074(3) Uiso 1.000000 R . . .
C02Y C 0.8357(7) 0.3379(6) 0.3914(4) 0.059(3) Uani 1.000000 . . . .
H02w H 0.7863(7) 0.2910(6) 0.3898(4) 0.071(3) Uiso 1.000000 R . . .
H02y H 0.8724(7) 0.3072(6) 0.4156(4) 0.071(3) Uiso 1.000000 R . . .
C02Z C 0.2945(9) 0.9040(7) 0.3893(4) 0.063(3) Uani 1.000000 . . . .
H02z H 0.2346(9) 0.9181(7) 0.4139(4) 0.075(3) Uiso 1.000000 R . . .
Hb H 0.3452(9) 0.9533(7) 0.3863(4) 0.075(3) Uiso 1.000000 R . . .
F031 F 0.3111(8) 0.7163(7) 0.1145(5) 0.064(3) Uani 0.500000 . . P 1
C032 C 0.5356(8) 0.9590(10) 0.2622(5) 0.084(4) Uani 1.000000 . . . .
C033 C 0.7729(10) 0.3953(13) 0.2123(5) 0.103(5) Uani 1.000000 . . . .
H03g H 0.738(4) 0.432(7) 0.1896(8) 0.155(8) Uiso 1.000000 GR . . .
H03h H 0.833(4) 0.430(8) 0.2105(11) 0.155(8) Uiso 1.000000 GR . . .
H03i H 0.789(7) 0.3338(13) 0.2022(16) 0.155(8) Uiso 1.000000 GR . . .
C035 C 0.3361(11) 0.5822(8) 0.2575(4) 0.082(4) Uani 1.000000 . . . .
N036 N 0.3121(13) 0.6017(8) 0.2982(5) 0.128(6) Uani 1.000000 . . . .
C038 C 0.6248(13) 0.6682(13) 0.2451(5) 0.125(6) Uani 1.000000 D . . .
H03a H 0.671(6) 0.700(8) 0.2586(5) 0.187(9) Uiso 1.000000 GR . . .
H03b H 0.559(4) 0.689(9) 0.2579(6) 0.187(9) Uiso 1.000000 GR . . .
H03c H 0.626(10) 0.5993(16) 0.2558(5) 0.187(9) Uiso 1.000000 GR . . .
N039 N 0.6595(9) 0.3629(14) 0.3058(5) 0.141(7) Uani 1.000000 . . . .
C03A C 0.7119(8) 0.3802(13) 0.2638(5) 0.095(5) Uani 1.000000 . . . .
N03B N 0.5416(10) 0.9572(14) 0.3079(7) 0.194(11) Uani 1.000000 . . . .
B03E B 0.1905(12) 0.7090(7) 0.1269(4) 0.070(4) Uani 1.000000 . . . .
B03F B 0.6895(7) 0.2140(11) 0.1276(4) 0.062(3) Uani 1.000000 . . . .
F03G F 0.0723(11) 0.7093(10) 0.1182(8) 0.108(6) Uani 0.500000 . . P 2
C03H C 0.5240(9) 0.9708(11) 0.2099(4) 0.087(4) Uani 1.000000 . . . .
H03d H 0.579(4) 0.943(7) 0.1886(10) 0.131(6) Uiso 1.000000 GR . . .
H03e H 0.463(4) 0.938(6) 0.2103(7) 0.131(6) Uiso 1.000000 GR . . .
H03f H 0.522(8) 1.0385(12) 0.1961(15) 0.131(6) Uiso 1.000000 GR . . .
F03I F 0.6886(9) 0.3250(10) 0.1206(8) 0.117(7) Uani 0.500000 . . P 2
O18 O 0.529(2) 0.717(2) 0.1618(11) 0.248(12) Uani 0.750000 D U P .
O15 O 0.646(2) 0.571(2) 0.1588(11) 0.263(13) Uani 0.750000 D U P .
F11 F 0.7019(17) 0.0991(17) 0.1217(14) 0.201(14) Uani 0.500000 . . P 1
O3 O 0.6893(18) 0.8313(18) 0.1636(9) 0.197(9) Uani 0.750000 D U P .
O6 O 0.7911(15) 0.678(3) 0.1601(13) 0.306(16) Uani 0.750000 D U P .


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
Pt00 N00H 2.033(7) . ?
Pt00 N00I 2.011(7) . ?
Pt00 N00Q 2.027(7) . ?
Pt00 N01I 2.039(7) . ?
Pd00 N003 2.011(4) . ?
Pd00 N004 2.012(5) . ?
Pd00 N005 2.030(5) . ?
Pd00 N006 2.042(5) . ?
N003 C010 1.354(7) . ?
N003 C017 1.354(7) . ?
N004 C019 1.356(8) . ?
N004 C01C 1.348(7) . ?
N005 C011 1.363(8) . ?
N005 C01D 1.335(7) . ?
N006 C00Z 1.347(7) . ?
N006 C01G 1.332(8) . ?
N007 N00D 1.314(8) . ?
N007 C01B 1.352(8) . ?
N008 N00E 1.345(7) . ?
N008 C018 1.339(8) . ?
N008 C01S 1.469(8) . ?
N009 N00E 1.306(7) . ?
N009 C00Y 1.380(8) . ?
N00A N00M 1.313(8) . ?
N00A C00V 1.367(7) . ?
N00B N00D 1.352(8) . ?
N00B C01N 1.351(8) . ?
N00B C01O 1.461(8) . ?
N00C N00M 1.339(7) . ?
N00C C01E 1.352(8) . ?
N00C C01Y 1.464(8) . ?
N00F N00U 1.311(8) . ?
N00F C01J 1.374(7) . ?
F00G B03E 1.357(12) . ?
N00H C01R 1.384(10) . ?
N00H C02G 1.305(11) . ?
N00I C022 1.334(9) . ?
N00I C02R 1.380(11) . ?
N00J C020 1.371(11) . ?
N00J C02D 1.452(11) . ?
N00J C02G 1.320(11) . ?
N00K N00U 1.345(7) . ?
N00K C01L 1.343(8) . ?
N00K C02F 1.466(8) . ?
F00L B03F 1.298(12) . ?
C00N C00X 1.398(8) . ?
C00N C017 1.355(8) . ?
C00N C01B 1.464(9) . ?
C00O H00O 0.9300 . ?
C00O C00R 1.394(8) . ?
C00O C015 1.366(9) . ?
C00P H00P 0.9300 . ?
C00P C00T 1.393(8) . ?
C00P C01F 1.374(9) . ?
N00Q C02C 1.289(10) . ?
N00Q C02J 1.406(10) . ?
C00R C00V 1.476(8) . ?
C00R C00Z 1.381(8) . ?
F00S B03E 1.273(12) . ?
C00T C00Y 1.468(8) . ?
C00T C019 1.388(8) . ?
C00V C01E 1.357(9) . ?
C00W H00W 0.9300 . ?
C00W C011 1.376(8) . ?
C00W C01K 1.369(9) . ?
C00X H00X 0.9300 . ?
C00X C014 1.380(9) . ?
C00Y C018 1.369(8) . ?
C00Z H00Z 0.9300 . ?
C010 H010 0.9300 . ?
C010 C014 1.390(9) . ?
C011 H011 0.9300 . ?
N012 C022 1.316(11) . ?
N012 C02X 1.346(12) . ?
N012 C02Z 1.476(10) . ?
F013 B03E 1.264(12) . ?
C014 H014 0.9300 . ?
C015 H015 0.9300 . ?
C015 C01G 1.393(8) . ?
C017 H017 0.9300 . ?
C018 H018 0.9300 . ?
C019 H019 0.9300 . ?
C01A C01D 1.396(8) . ?
C01A C01J 1.459(8) . ?
C01A C01K 1.396(9) . ?
C01B C01N 1.370(9) . ?
C01C H01C 0.9300 . ?
C01C C01F 1.383(9) . ?
C01D H01D 0.9300 . ?
C01E H01E 0.9300 . ?
C01F H01F 0.9300 . ?
C01G H01G 0.9300 . ?
F01H B03F 1.346(12) . ?
N01I C02B 1.372(11) . ?
N01I C02P 1.327(10) . ?
C01J C01L 1.378(9) . ?
C01K H01K 0.9300 . ?
C01L H01L 0.9300 . ?
F01M B03F 1.274(11) . ?
C01N H01N 0.9300 . ?
C01O H01a 0.9700 . ?
C01O H01b 0.9700 . ?
C01O C01U 1.507(9) . ?
C01P C01S 1.509(9) . ?
C01P C023 1.387(9) . ?
C01P C024 1.381(9) . ?
S01Q C038 1.854(14) . ?
S01Q O18 1.94(3) . ?
S01Q O15 1.94(3) . ?
S01Q O3 1.86(2) . ?
S01Q O6 1.781(17) . ?
C01R H01R 0.9300 . ?
C01R C020 1.350(12) . ?
C01S H01h 0.9700 . ?
C01S H01i 0.9700 . ?
N01T C02C 1.342(11) . ?
N01T C02N 1.364(12) . ?
N01T C02T 1.452(11) . ?
C01U C021 1.380(9) . ?
C01U C02A 1.379(10) . ?
C01V C01Y 1.500(8) . ?
C01V C025 1.399(9) . ?
C01V C029 1.381(10) . ?
C01W C027 1.409(9) . ?
C01W C02F 1.490(9) . ?
C01W C02L 1.381(10) . ?
N01X C01Z 1.355(12) . ?
N01X C02P 1.324(12) . ?
N01X C02Y 1.479(10) . ?
C01Y H01j 0.9700 . ?
C01Y H01m 0.9700 . ?
C01Z H01Z 0.9300 . ?
C01Z C02B 1.372(12) . ?
C020 H020 0.9300 . ?
C021 H021 0.9300 . ?
C021 C02E 1.388(10) . ?
C022 H022 0.9300 . ?
C023 H023 0.9300 . ?
C023 C02M 1.396(10) . ?
C024 H024 0.9300 . ?
C024 C028 1.381(9) . ?
C025 H025 0.9300 . ?
C025 C02H 1.377(9) . ?
C026 C028 1.389(10) . ?
C026 C02D 1.516(10) . ?
C026 C02M 1.383(11) . ?
C027 H027 0.9300 . ?
C027 C02I 1.376(10) . ?
C028 H028 0.9300 . ?
C029 H029 0.9300 . ?
C029 C02K 1.387(11) . ?
C02A H02A 0.9300 . ?
C02A C02Q 1.378(11) . ?
C02B H02B 0.9300 . ?
C02C H02C 0.9300 . ?
C02D H02d 0.9700 . ?
C02D H02e 0.9700 . ?
C02E H02f 0.9300 . ?
C02E C02U 1.390(11) . ?
C02F H02g 0.9700 . ?
C02F H02h 0.9700 . ?
C02G H02i 0.9300 . ?
C02H H02j 0.9300 . ?
C02H C02O 1.375(11) . ?
C02I H02k 0.9300 . ?
C02I C02V 1.384(10) . ?
C02J H02l 0.9300 . ?
C02J C02N 1.335(12) . ?
C02K H02m 0.9300 . ?
C02K C02O 1.385(11) . ?
C02L H02n 0.9300 . ?
C02L C02S 1.390(12) . ?
C02M H02o 0.9300 . ?
C02N H02p 0.9300 . ?
C02O C02Y 1.529(10) . ?
C02P H02q 0.9300 . ?
C02Q H02r 0.9300 . ?
C02Q C02U 1.382(12) . ?
C02R H02s 0.9300 . ?
C02R C02X 1.352(12) . ?
C02S H02t 0.9300 . ?
C02S C02V 1.391(11) . ?
C02T H02u 0.9700 . ?
C02T H02v 0.9700 . ?
C02T C02U 1.512(11) . ?
C02V C02Z 1.516(11) . ?
C02W H02 0.9600 . ?
C02W H 0.9600 . ?
C02W Ha 0.9600 . ?
C02W C035 1.410(15) . ?
C02X H02X 0.9300 . ?
C02Y H02w 0.9700 . ?
C02Y H02y 0.9700 . ?
C02Z H02z 0.9700 . ?
C02Z Hb 0.9700 . ?
F031 B03E 1.620(19) . ?
C032 N03B 1.26(2) . ?
C032 C03H 1.454(16) . ?
C033 H03g 0.9600 . ?
C033 H03h 0.9600 . ?
C033 H03i 0.9600 . ?
C033 C03A 1.423(16) . ?
C035 N036 1.157(15) . ?
C038 H03a 0.9600 . ?
C038 H03b 0.9600 . ?
C038 H03c 0.9600 . ?
N039 C03A 1.172(17) . ?
B03E F03G 1.71(2) . ?
B03F F03I 1.54(2) . ?
B03F F11 1.65(3) . ?
C03H H03d 0.9600 . ?
C03H H03e 0.9600 . ?
C03H H03f 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N00I Pt00 N00H 88.9(3) . . ?
N00Q Pt00 N00H 178.3(3) . . ?
N00Q Pt00 N00I 89.4(3) . . ?
N01I Pt00 N00H 91.1(3) . . ?
N01I Pt00 N00I 177.6(2) . . ?
N01I Pt00 N00Q 90.6(3) . . ?
N004 Pd00 N003 177.8(2) . . ?
N005 Pd00 N003 89.84(19) . . ?
N005 Pd00 N004 89.88(19) . . ?
N006 Pd00 N003 90.50(19) . . ?
N006 Pd00 N004 89.72(19) . . ?
N006 Pd00 N005 178.3(2) . . ?
C010 N003 Pd00 118.7(4) . . ?
C017 N003 Pd00 123.2(4) . . ?
C017 N003 C010 118.1(5) . . ?
C019 N004 Pd00 121.3(4) . . ?
C01C N004 Pd00 120.4(4) . . ?
C01C N004 C019 118.3(5) . . ?
C011 N005 Pd00 118.8(4) . . ?
C01D N005 Pd00 121.4(4) . . ?
C01D N005 C011 119.8(5) . . ?
C00Z N006 Pd00 120.5(4) . . ?
C01G N006 Pd00 118.7(4) . . ?
C01G N006 C00Z 120.8(5) . . ?
C01B N007 N00D 109.0(5) . . ?
C018 N008 N00E 111.0(5) . . ?
C01S N008 N00E 119.8(5) . . ?
C01S N008 C018 129.0(5) . . ?
C00Y N009 N00E 108.6(5) . . ?
C00V N00A N00M 108.4(5) . . ?
C01N N00B N00D 110.2(5) . . ?
C01O N00B N00D 120.3(5) . . ?
C01O N00B C01N 129.4(5) . . ?
C01E N00C N00M 110.5(5) . . ?
C01Y N00C N00M 119.8(5) . . ?
C01Y N00C C01E 129.6(5) . . ?
N00B N00D N007 107.4(5) . . ?
N009 N00E N008 107.5(5) . . ?
C01J N00F N00U 108.5(5) . . ?
C01R N00H Pt00 127.5(5) . . ?
C02G N00H Pt00 125.9(6) . . ?
C02G N00H C01R 106.0(7) . . ?
C022 N00I Pt00 128.6(6) . . ?
C02R N00I Pt00 125.4(5) . . ?
C02R N00I C022 105.8(7) . . ?
C02D N00J C020 124.9(8) . . ?
C02G N00J C020 106.9(7) . . ?
C02G N00J C02D 128.2(8) . . ?
C01L N00K N00U 111.0(5) . . ?
C02F N00K N00U 119.6(5) . . ?
C02F N00K C01L 129.3(5) . . ?
N00C N00M N00A 107.6(5) . . ?
C017 C00N C00X 117.2(6) . . ?
C01B C00N C00X 120.1(5) . . ?
C01B C00N C017 122.7(5) . . ?
C00R C00O H00O 120.1(3) . . ?
C015 C00O H00O 120.1(3) . . ?
C015 C00O C00R 119.7(5) . . ?
C00T C00P H00P 119.8(3) . . ?
C01F C00P H00P 119.8(4) . . ?
C01F C00P C00T 120.3(6) . . ?
C02C N00Q Pt00 127.8(6) . . ?
C02J N00Q Pt00 124.8(5) . . ?
C02J N00Q C02C 107.3(7) . . ?
C00V C00R C00O 121.3(5) . . ?
C00Z C00R C00O 118.3(6) . . ?
C00Z C00R C00V 120.4(5) . . ?
C00Y C00T C00P 121.3(5) . . ?
C019 C00T C00P 118.2(5) . . ?
C019 C00T C00Y 120.5(5) . . ?
N00K N00U N00F 107.7(5) . . ?
C00R C00V N00A 120.6(5) . . ?
C01E C00V N00A 108.4(5) . . ?
C01E C00V C00R 130.8(5) . . ?
C011 C00W H00W 120.3(4) . . ?
C01K C00W H00W 120.3(4) . . ?
C01K C00W C011 119.3(6) . . ?
H00X C00X C00N 119.8(4) . . ?
C014 C00X C00N 120.4(6) . . ?
C014 C00X H00X 119.8(4) . . ?
C00T C00Y N009 120.9(5) . . ?
C018 C00Y N009 107.6(5) . . ?
C018 C00Y C00T 131.3(6) . . ?
C00R C00Z N006 121.2(6) . . ?
H00Z C00Z N006 119.4(3) . . ?
H00Z C00Z C00R 119.4(4) . . ?
H010 C010 N003 119.2(3) . . ?
C014 C010 N003 121.5(5) . . ?
C014 C010 H010 119.2(4) . . ?
C00W C011 N005 121.1(6) . . ?
H011 C011 N005 119.4(3) . . ?
H011 C011 C00W 119.4(4) . . ?
C02X N012 C022 108.2(7) . . ?
C02Z N012 C022 124.9(8) . . ?
C02Z N012 C02X 126.9(8) . . ?
C010 C014 C00X 118.5(6) . . ?
H014 C014 C00X 120.7(4) . . ?
H014 C014 C010 120.7(4) . . ?
H015 C015 C00O 120.2(3) . . ?
C01G C015 C00O 119.6(6) . . ?
C01G C015 H015 120.2(4) . . ?
C00N C017 N003 124.2(5) . . ?
H017 C017 N003 117.9(3) . . ?
H017 C017 C00N 117.9(4) . . ?
C00Y C018 N008 105.2(5) . . ?
H018 C018 N008 127.4(3) . . ?
H018 C018 C00Y 127.4(4) . . ?
C00T C019 N004 122.0(5) . . ?
H019 C019 N004 119.0(3) . . ?
H019 C019 C00T 119.0(3) . . ?
C01J C01A C01D 120.3(5) . . ?
C01K C01A C01D 117.9(5) . . ?
C01K C01A C01J 121.8(5) . . ?
C00N C01B N007 121.3(6) . . ?
C01N C01B N007 108.6(6) . . ?
C01N C01B C00N 130.0(6) . . ?
H01C C01C N004 118.6(3) . . ?
C01F C01C N004 122.9(5) . . ?
C01F C01C H01C 118.6(3) . . ?
C01A C01D N005 121.6(5) . . ?
H01D C01D N005 119.2(3) . . ?
H01D C01D C01A 119.2(3) . . ?
C00V C01E N00C 105.0(5) . . ?
H01E C01E N00C 127.5(4) . . ?
H01E C01E C00V 127.5(3) . . ?
C01C C01F C00P 118.3(6) . . ?
H01F C01F C00P 120.9(4) . . ?
H01F C01F C01C 120.9(3) . . ?
C015 C01G N006 120.3(5) . . ?
H01G C01G N006 119.9(3) . . ?
H01G C01G C015 119.9(4) . . ?
C02B N01I Pt00 126.5(5) . . ?
C02P N01I Pt00 125.9(7) . . ?
C02P N01I C02B 107.6(8) . . ?
C01A C01J N00F 120.9(6) . . ?
C01L C01J N00F 107.9(5) . . ?
C01L C01J C01A 131.1(5) . . ?
C01A C01K C00W 120.2(5) . . ?
H01K C01K C00W 119.9(4) . . ?
H01K C01K C01A 119.9(3) . . ?
C01J C01L N00K 104.9(5) . . ?
H01L C01L N00K 127.5(4) . . ?
H01L C01L C01J 127.5(3) . . ?
C01B C01N N00B 104.9(5) . . ?
H01N C01N N00B 127.5(3) . . ?
H01N C01N C01B 127.5(4) . . ?
H01a C01O N00B 109.2(3) . . ?
H01b C01O N00B 109.2(3) . . ?
H01b C01O H01a 107.9 . . ?
C01U C01O N00B 111.9(5) . . ?
C01U C01O H01a 109.2(3) . . ?
C01U C01O H01b 109.2(3) . . ?
C023 C01P C01S 120.6(6) . . ?
C024 C01P C01S 121.0(6) . . ?
C024 C01P C023 118.3(6) . . ?
O18 S01Q C038 98.9(10) . . ?
O15 S01Q C038 98.6(11) . . ?
O15 S01Q O18 84.0(14) . . ?
O3 S01Q C038 100.8(10) . . ?
O3 S01Q O18 93.7(13) . . ?
O3 S01Q O15 160.6(12) . . ?
O6 S01Q C038 101.2(12) . . ?
O6 S01Q O18 158.6(15) . . ?
O6 S01Q O15 85.8(16) . . ?
O6 S01Q O3 89.7(16) . . ?
H01R C01R N00H 126.0(4) . . ?
C020 C01R N00H 107.9(7) . . ?
C020 C01R H01R 126.0(5) . . ?
C01P C01S N008 109.6(5) . . ?
H01h C01S N008 109.8(3) . . ?
H01h C01S C01P 109.8(3) . . ?
H01i C01S N008 109.8(3) . . ?
H01i C01S C01P 109.8(3) . . ?
H01i C01S H01h 108.2 . . ?
C02N N01T C02C 107.4(7) . . ?
C02T N01T C02C 126.0(9) . . ?
C02T N01T C02N 126.5(9) . . ?
C021 C01U C01O 120.6(6) . . ?
C02A C01U C01O 120.5(6) . . ?
C02A C01U C021 118.8(6) . . ?
C025 C01V C01Y 120.6(6) . . ?
C029 C01V C01Y 121.6(6) . . ?
C029 C01V C025 117.7(6) . . ?
C02F C01W C027 121.5(6) . . ?
C02L C01W C027 117.8(7) . . ?
C02L C01W C02F 120.6(6) . . ?
C02P N01X C01Z 108.6(7) . . ?
C02Y N01X C01Z 126.6(9) . . ?
C02Y N01X C02P 124.8(9) . . ?
C01V C01Y N00C 110.8(5) . . ?
H01j C01Y N00C 109.5(3) . . ?
H01j C01Y C01V 109.5(3) . . ?
H01m C01Y N00C 109.5(3) . . ?
H01m C01Y C01V 109.5(4) . . ?
H01m C01Y H01j 108.1 . . ?
H01Z C01Z N01X 126.5(5) . . ?
C02B C01Z N01X 106.9(8) . . ?
C02B C01Z H01Z 126.5(6) . . ?
C01R C020 N00J 107.0(7) . . ?
H020 C020 N00J 126.5(5) . . ?
H020 C020 C01R 126.5(5) . . ?
H021 C021 C01U 120.0(4) . . ?
C02E C021 C01U 120.1(6) . . ?
C02E C021 H021 120.0(4) . . ?
N012 C022 N00I 110.7(7) . . ?
H022 C022 N00I 124.7(5) . . ?
H022 C022 N012 124.7(4) . . ?
H023 C023 C01P 119.7(4) . . ?
C02M C023 C01P 120.6(7) . . ?
C02M C023 H023 119.7(5) . . ?
H024 C024 C01P 119.1(4) . . ?
C028 C024 C01P 121.8(6) . . ?
C028 C024 H024 119.1(4) . . ?
H025 C025 C01V 119.3(4) . . ?
C02H C025 C01V 121.3(6) . . ?
C02H C025 H025 119.3(4) . . ?
C02D C026 C028 118.4(7) . . ?
C02M C026 C028 119.5(7) . . ?
C02M C026 C02D 122.1(7) . . ?
H027 C027 C01W 119.2(4) . . ?
C02I C027 C01W 121.6(6) . . ?
C02I C027 H027 119.2(4) . . ?
C026 C028 C024 119.6(6) . . ?
H028 C028 C024 120.2(4) . . ?
H028 C028 C026 120.2(4) . . ?
H029 C029 C01V 119.5(4) . . ?
C02K C029 C01V 121.0(7) . . ?
C02K C029 H029 119.5(5) . . ?
H02A C02A C01U 119.5(4) . . ?
C02Q C02A C01U 121.0(7) . . ?
C02Q C02A H02A 119.5(5) . . ?
C01Z C02B N01I 107.1(8) . . ?
H02B C02B N01I 126.5(4) . . ?
H02B C02B C01Z 126.5(6) . . ?
N01T C02C N00Q 110.5(8) . . ?
H02C C02C N00Q 124.7(5) . . ?
H02C C02C N01T 124.7(5) . . ?
C026 C02D N00J 114.4(7) . . ?
H02d C02D N00J 108.7(5) . . ?
H02d C02D C026 108.7(5) . . ?
H02e C02D N00J 108.7(5) . . ?
H02e C02D C026 108.7(5) . . ?
H02e C02D H02d 107.598598364(14) . . ?
H02f C02E C021 119.4(4) . . ?
C02U C02E C021 121.3(7) . . ?
C02U C02E H02f 119.4(5) . . ?
C01W C02F N00K 111.0(5) . . ?
H02g C02F N00K 109.4(3) . . ?
H02g C02F C01W 109.4(4) . . ?
H02h C02F N00K 109.4(3) . . ?
H02h C02F C01W 109.4(3) . . ?
H02h C02F H02g 108.0 . . ?
N00J C02G N00H 112.1(8) . . ?
H02i C02G N00H 123.9(5) . . ?
H02i C02G N00J 123.9(5) . . ?
H02j C02H C025 119.8(4) . . ?
C02O C02H C025 120.4(7) . . ?
C02O C02H H02j 119.8(4) . . ?
H02k C02I C027 119.8(4) . . ?
C02V C02I C027 120.4(7) . . ?
C02V C02I H02k 119.8(4) . . ?
H02l C02J N00Q 126.5(4) . . ?
C02N C02J N00Q 107.0(8) . . ?
C02N C02J H02l 126.5(6) . . ?
H02m C02K C029 119.8(5) . . ?
C02O C02K C029 120.5(7) . . ?
C02O C02K H02m 119.8(4) . . ?
H02n C02L C01W 119.8(4) . . ?
C02S C02L C01W 120.4(7) . . ?
C02S C02L H02n 119.8(4) . . ?
C026 C02M C023 120.1(7) . . ?
H02o C02M C023 119.9(5) . . ?
H02o C02M C026 119.9(4) . . ?
C02J C02N N01T 107.7(8) . . ?
H02p C02N N01T 126.1(5) . . ?
H02p C02N C02J 126.1(6) . . ?
C02K C02O C02H 119.1(7) . . ?
C02Y C02O C02H 118.5(7) . . ?
C02Y C02O C02K 122.5(7) . . ?
N01X C02P N01I 109.8(9) . . ?
H02q C02P N01I 125.1(6) . . ?
H02q C02P N01X 125.1(5) . . ?
H02r C02Q C02A 119.4(5) . . ?
C02U C02Q C02A 121.2(7) . . ?
C02U C02Q H02r 119.4(4) . . ?
H02s C02R N00I 126.1(5) . . ?
C02X C02R N00I 107.8(8) . . ?
C02X C02R H02s 126.1(6) . . ?
H02t C02S C02L 119.3(4) . . ?
C02V C02S C02L 121.5(7) . . ?
C02V C02S H02t 119.3(5) . . ?
H02u C02T N01T 108.8(6) . . ?
H02v C02T N01T 108.8(6) . . ?
H02v C02T H02u 107.7 . . ?
C02U C02T N01T 113.7(8) . . ?
C02U C02T H02u 108.8(5) . . ?
C02U C02T H02v 108.8(6) . . ?
C02Q C02U C02E 117.7(7) . . ?
C02T C02U C02E 119.2(8) . . ?
C02T C02U C02Q 123.0(7) . . ?
C02S C02V C02I 118.4(7) . . ?
C02Z C02V C02I 118.5(7) . . ?
C02Z C02V C02S 123.1(7) . . ?
H C02W H02 109.5 . . ?
Ha C02W H02 109.5 . . ?
Ha C02W H 109.5 . . ?
C035 C02W H02 109.5 . . ?
C035 C02W H 109.5 . . ?
C035 C02W Ha 109.5 . . ?
C02R C02X N012 107.6(9) . . ?
H02X C02X N012 126.2(5) . . ?
H02X C02X C02R 126.2(6) . . ?
C02O C02Y N01X 112.2(7) . . ?
H02w C02Y N01X 109.2(5) . . ?
H02w C02Y C02O 109.2(5) . . ?
H02y C02Y N01X 109.2(6) . . ?
H02y C02Y C02O 109.2(5) . . ?
H02y C02Y H02w 107.9 . . ?
C02V C02Z N012 112.7(7) . . ?
H02z C02Z N012 109.0(5) . . ?
H02z C02Z C02V 109.0(5) . . ?
Hb C02Z N012 109.0(6) . . ?
Hb C02Z C02V 109.0(5) . . ?
Hb C02Z H02z 107.8 . . ?
C03H C032 N03B 174.1(18) . . ?
H03h C033 H03g 109.5 . . ?
H03i C033 H03g 109.5 . . ?
H03i C033 H03h 109.5 . . ?
C03A C033 H03g 109.5 . . ?
C03A C033 H03h 109.5 . . ?
C03A C033 H03i 109.5 . . ?
N036 C035 C02W 176.2(18) . . ?
H03a C038 S01Q 109.5 . . ?
H03b C038 S01Q 109.5 . . ?
H03b C038 H03a 109.5 . . ?
H03c C038 S01Q 109.5 . . ?
H03c C038 H03a 109.5 . . ?
H03c C038 H03b 109.5 . . ?
N039 C03A C033 176.1(18) . . ?
F00S B03E F00G 114.5(8) . . ?
F013 B03E F00G 116.2(9) . . ?
F013 B03E F00S 128.4(10) . . ?
F031 B03E F00G 101.5(11) . . ?
F031 B03E F00S 90.7(10) . . ?
F031 B03E F013 88.4(10) . . ?
F03G B03E F00G 97.6(12) . . ?
F03G B03E F00S 81.3(10) . . ?
F03G B03E F013 83.3(10) . . ?
F03G B03E F031 161.0(11) . . ?
F01H B03F F00L 112.9(8) . . ?
F01M B03F F00L 128.3(10) . . ?
F01M B03F F01H 115.7(8) . . ?
F03I B03F F00L 95.1(10) . . ?
F03I B03F F01H 99.8(13) . . ?
F03I B03F F01M 93.0(10) . . ?
F11 B03F F00L 82.0(12) . . ?
F11 B03F F01H 92.2(15) . . ?
F11 B03F F01M 79.7(12) . . ?
F11 B03F F03I 167.8(16) . . ?
H03d C03H C032 109.5 . . ?
H03e C03H C032 109.5 . . ?
H03e C03H H03d 109.5 . . ?
H03f C03H C032 109.5 . . ?
H03f C03H H03d 109.5 . . ?
H03f C03H H03e 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pt00 N00H C01R C020 172.2(7) . . . . ?
Pt00 N00H C02G N00J -171.5(7) . . . . ?
Pt00 N00I C022 N012 -174.5(7) . . . . ?
Pt00 N00I C02R C02X 175.2(9) . . . . ?
Pt00 N00Q C02C N01T -175.9(7) . . . . ?
Pt00 N00Q C02J C02N 176.4(7) . . . . ?
Pt00 N01I C02B C01Z 177.2(6) . . . . ?
Pt00 N01I C02P N01X -177.1(6) . . . . ?
Pd00 N003 C010 C014 178.4(4) . . . . ?
Pd00 N003 C017 C00N -176.5(4) . . . . ?
Pd00 N004 C019 C00T -177.8(4) . . . . ?
Pd00 N004 C01C C01F 179.9(4) . . . . ?
Pd00 N005 C011 C00W 179.8(4) . . . . ?
Pd00 N005 C01D C01A -178.6(4) . . . . ?
Pd00 N006 C00Z C00R -178.8(4) . . . . ?
Pd00 N006 C01G C015 -179.9(4) . . . . ?
N003 C010 C014 C00X -1.1(7) . . . . ?
N003 C017 C00N C00X -2.3(7) . . . . ?
N003 C017 C00N C01B 175.4(5) . . . . ?
N004 C019 C00T C00P -2.7(7) . . . . ?
N004 C019 C00T C00Y 175.3(5) . . . . ?
N004 C01C C01F C00P -1.4(7) . . . . ?
N005 C011 C00W C01K -1.1(7) . . . . ?
N005 C01D C01A C01J 176.6(5) . . . . ?
N005 C01D C01A C01K -1.3(7) . . . . ?
N006 C00Z C00R C00O -1.6(7) . . . . ?
N006 C00Z C00R C00V 175.2(5) . . . . ?
N006 C01G C015 C00O -0.8(7) . . . . ?
N007 N00D N00B C01N -0.1(6) . . . . ?
N007 N00D N00B C01O 176.6(5) . . . . ?
N007 C01B C00N C00X -5.8(7) . . . . ?
N007 C01B C00N C017 176.6(6) . . . . ?
N007 C01B C01N N00B -0.4(6) . . . . ?
N008 N00E N009 C00Y -0.2(5) . . . . ?
N008 C018 C00Y N009 -0.8(5) . . . . ?
N008 C018 C00Y C00T -176.3(4) . . . . ?
N008 C01S C01P C023 -95.0(6) . . . . ?
N008 C01S C01P C024 81.1(6) . . . . ?
N009 C00Y C00T C00P -6.3(7) . . . . ?
N009 C00Y C00T C019 175.7(5) . . . . ?
N00A N00M N00C C01E -1.2(6) . . . . ?
N00A N00M N00C C01Y 175.6(5) . . . . ?
N00A C00V C00R C00O -8.2(7) . . . . ?
N00A C00V C00R C00Z 175.1(6) . . . . ?
N00A C00V C01E N00C -0.9(5) . . . . ?
N00B C01N C01B C00N -176.1(4) . . . . ?
N00B C01O C01U C021 76.0(6) . . . . ?
N00B C01O C01U C02A -102.4(6) . . . . ?
N00C C01E C00V C00R -176.4(4) . . . . ?
N00C C01Y C01V C025 74.3(6) . . . . ?
N00C C01Y C01V C029 -102.2(7) . . . . ?
N00F N00U N00K C01L -0.6(6) . . . . ?
N00F N00U N00K C02F 175.1(5) . . . . ?
N00F C01J C01A C01D 174.7(6) . . . . ?
N00F C01J C01A C01K -7.5(7) . . . . ?
N00F C01J C01L N00K -0.8(6) . . . . ?
N00H C01R C020 N00J -0.8(7) . . . . ?
N00H C02G N00J C020 -1.2(8) . . . . ?
N00H C02G N00J C02D -179.0(6) . . . . ?
N00I C022 N012 C02X -1.3(8) . . . . ?
N00I C022 N012 C02Z -179.9(6) . . . . ?
N00I C02R C02X N012 -0.1(8) . . . . ?
N00J C02D C026 C028 -178.4(7) . . . . ?
N00J C02D C026 C02M 1.4(10) . . . . ?
N00K C01L C01J C01A -176.1(4) . . . . ?
N00K C02F C01W C027 75.4(6) . . . . ?
N00K C02F C01W C02L -101.1(7) . . . . ?
C00N C00X C014 C010 -1.4(7) . . . . ?
C00O C00R C00V C01E 166.8(6) . . . . ?
C00P C00T C00Y C018 168.8(6) . . . . ?
N00Q C02C N01T C02N -0.5(8) . . . . ?
N00Q C02C N01T C02T -177.3(7) . . . . ?
N00Q C02J C02N N01T -0.3(7) . . . . ?
C00W C01K C01A C01D 2.1(7) . . . . ?
C00W C01K C01A C01J -175.8(6) . . . . ?
N012 C02Z C02V C02I -168.2(8) . . . . ?
N012 C02Z C02V C02S 12.6(12) . . . . ?
N01I C02B C01Z N01X 0.3(6) . . . . ?
N01I C02P N01X C01Z -0.7(7) . . . . ?
N01I C02P N01X C02Y -179.6(6) . . . . ?
C01O C01U C021 C02E -177.4(6) . . . . ?
C01O C01U C02A C02Q 178.5(8) . . . . ?
C01P C023 C02M C026 1.2(9) . . . . ?
C01P C024 C028 C026 2.0(8) . . . . ?
N01T C02T C02U C02E -163.1(8) . . . . ?
N01T C02T C02U C02Q 19.3(12) . . . . ?
C01U C021 C02E C02U -1.3(8) . . . . ?
C01U C02A C02Q C02U -1.0(10) . . . . ?
C01V C025 C02H C02O -0.3(9) . . . . ?
C01V C029 C02K C02O 0.8(10) . . . . ?
C01W C027 C02I C02V 0.5(8) . . . . ?
C01W C02L C02S C02V 2.0(10) . . . . ?
N01X C02Y C02O C02H -165.8(8) . . . . ?
N01X C02Y C02O C02K 13.0(12) . . . . ?
C021 C02E C02U C02Q 0.3(9) . . . . ?
C021 C02E C02U C02T -177.4(8) . . . . ?
C023 C02M C026 C028 0.5(10) . . . . ?
C023 C02M C026 C02D -179.3(8) . . . . ?
C024 C028 C026 C02D 177.7(7) . . . . ?
C024 C028 C026 C02M -2.1(8) . . . . ?
C025 C02H C02O C02K 1.7(9) . . . . ?
C025 C02H C02O C02Y -179.5(8) . . . . ?
C027 C02I C02V C02S -0.2(9) . . . . ?
C027 C02I C02V C02Z -179.4(8) . . . . ?
C029 C02K C02O C02H -2.0(12) . . . . ?
C029 C02K C02O C02Y 179.3(9) . . . . ?
C02A C02Q C02U C02E 0.8(12) . . . . ?
C02A C02Q C02U C02T 178.4(10) . . . . ?
C02I C02V C02S C02L -1.1(10) . . . . ?
C02L C02S C02V C02Z 178.1(10) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.541 -0.596 0.500 1102.5 243.7 '2 B2F8C2H6C2N2'
2 0.182 0.202 0.140 24.4 9.2 ?
3 0.250 0.750 0.000 10.5 0.0 ?
4 0.750 0.250 0.000 10.5 0.0 ?
5 0.818 0.798 0.860 24.4 10.1 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2

_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 1.544
_oxdiff_exptl_absorpt_empirical_full_min 0.371
loop_
_restr_distance_atom_site_label_1
_restr_distance_atom_site_label_2
_restr_distance_site_symmetry_2
_restr_distance_target
_restr_distance_target_weight_param
_restr_distance_diff
O18 C038 1 3.0000 0.0400 0.1195
O15 C038 1 3.0000 0.0400 0.1258
O3 C038 1 3.0000 0.0400 0.1393
O6 S01Q 1 1.7000 0.0200 -0.0809
O6 C038 1 3.0000 0.0400 0.1907

loop_
_restr_U_iso_atom_site_label
_restr_U_iso_weight_param
C01C 0.0010
O18 0.0020
O15 0.0020
O3 0.0020
O6 0.0020

# start Validation Reply Form
_vrf_PLAT971_exp_3876            
;
PROBLEM: Check Calcd Resid. Dens.  0.84Ang From Pd00 2.62 eA-3
RESPONSE: Pd:Residual density from fourier ripples caused by heavy atom.
;
# end Validation Reply Form

# start Validation Reply Form
_vrf_PLAT934_exp_3876            
;
PROBLEM: Number of (Iobs-Icalc)/Sigma(W) > 10 Outliers .. 2 Check
RESPONSE: Only two reflections so saw no need to omit these.
;
# end Validation Reply Form

_refine_special_details          SQUEEZE
