# Supplementary Information (SI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_a_hage115
_database_code_depnum_ccdc_archive 'CCDC 2366826'
loop_
_audit_author_name
_audit_author_address
'Tilo Soehnel'
;University of Auckland
New Zealand
;
_audit_update_record             
;
2024-07-01 deposited with the CCDC.	2024-08-30 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_RINTA01_a_hage115           
;
PROBLEM: The value of Rint is greater than 0.25
RESPONSE: Electron diffraction experiment on powder
;
_vrf_PLAT020_a_hage115           
;
PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.575 Report
RESPONSE: Electron diffraction experiment on powder
;
_vrf_PLAT084_a_hage115           
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.51 Report
RESPONSE: Electron diffraction experiment on powder
;
_vrf_PLAT082_a_hage115           
;
PROBLEM: High R1 Value ..................................       0.19 Report
RESPONSE: Electron diffraction experiment on powder
;
# Added during the CSD deposition process: Monday 01 July 2024 03:58 AM
# end Validation Reply Form

_audit_creation_date             2024-06-27
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.01.12 svn.r2f8d729c for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H20 Cl2 N4 O4 Ru'
_chemical_formula_sum            'C24 H20 Cl2 N4 O4 Ru'
_chemical_formula_weight         600.42
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_diffrn_oxdiff_scatteringfactors_ed 'Peng, L.M. (1999) Micron 30, 625-648'
_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           48
_space_group_name_H-M_alt        'P n n n'
_space_group_name_Hall           '-P 2ab 2bc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'x, -y+1/2, -z+1/2'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'-x, y-1/2, z-1/2'
'x-1/2, -y, z-1/2'

_cell_length_a                   9.1800(2)
_cell_length_b                   10.4500(2)
_cell_length_c                   12.4200(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1191.46(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1011
_cell_measurement_temperature    298.15
_cell_measurement_theta_max      0.845
_cell_measurement_theta_min      0.090
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.000
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.674
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       powder
_exptl_crystal_F_000             214
_exptl_crystal_size_max          0.001
_exptl_crystal_size_mid          0.001
_exptl_crystal_size_min          0.001
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.5750
_diffrn_reflns_av_unetI/netI     0.2478
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            11932
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        0.845
_diffrn_reflns_theta_max         0.845
_diffrn_reflns_theta_min         0.090
_diffrn_ambient_temperature      298.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'MicroED - Techni G2 F20'
_diffrn_measurement_method       ?
_diffrn_radiation_type           'electron beam'
_diffrn_radiation_wavelength     0.0251
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                433
_reflns_number_total             1011
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.214
_refine_diff_density_min         -0.367
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       4653(47)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.272
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     82
_refine_ls_number_reflns         1011
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2986
_refine_ls_R_factor_gt           0.1895
_refine_ls_restrained_S_all      1.272
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4163
_refine_ls_wR_factor_ref         0.5053
_refine_special_details          'SQUEEZE,Electron diffraction'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C4(H4), C5(H5), C6(H6)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru -0.250000 0.750000 0.750000 0.056(2) Uani 1 4 d S T P . .
Cl1 Cl 0.0129(11) 0.750000 0.750000 0.064(3) Uani 1 2 d S T P . .
O1 O -0.012(3) 0.6415(18) 0.3439(11) 0.100(6) Uani 1 1 d . . . . .
N1 N -0.2498(18) 0.6086(13) 0.6306(9) 0.071(4) Uani 1 1 d . . . . .
C1 C -0.1767(19) 0.6171(13) 0.5414(9) 0.061(4) Uani 1 1 d . . . . .
H1 H -0.113606 0.686509 0.536223 0.073 Uiso 1 1 calc R U . . .
C2 C -0.180(2) 0.5390(14) 0.4557(10) 0.073(4) Uani 1 1 d . . . . .
C3 C -0.097(2) 0.560(2) 0.3580(11) 0.098(7) Uani 1 1 d . . . . .
H3 H -0.112749 0.503574 0.301418 0.118 Uiso 1 1 calc R U . . .
C4 C -0.280(2) 0.4289(17) 0.4657(11) 0.083(6) Uani 1 1 d . . . . .
H4 H -0.290935 0.369978 0.410197 0.099 Uiso 1 1 calc R U . . .
C5 C -0.352(2) 0.4176(19) 0.5576(11) 0.094(6) Uani 1 1 d . . . . .
H5 H -0.415090 0.348627 0.567206 0.113 Uiso 1 1 calc R U . . .
C6 C -0.337(2) 0.5034(15) 0.6363(11) 0.083(6) Uani 1 1 d . . . . .
H6 H -0.389848 0.490586 0.699358 0.100 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
Ru1 Cl1 2.414(11) 2_465 ?
Ru1 Cl1 2.414(11) . ?
Ru1 N1 2.094(12) . ?
Ru1 N1 2.094(12) 3_566 ?
Ru1 N1 2.094(12) 4_456 ?
Ru1 N1 2.094(12) 2_465 ?
O1 C3 1.17(2) . ?
N1 C1 1.298(18) . ?
N1 C6 1.36(2) . ?
C1 H1 0.9300 . ?
C1 C2 1.342(17) . ?
C2 C3 1.45(2) . ?
C2 C4 1.47(2) . ?
C3 H3 0.9300 . ?
C4 H4 0.9300 . ?
C4 C5 1.33(2) . ?
C5 H5 0.9300 . ?
C5 C6 1.33(2) . ?
C6 H6 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Ru1 Cl1 180.0 . 2_465 ?
N1 Ru1 Cl1 90.1(5) 2_465 . ?
N1 Ru1 Cl1 90.1(5) 3_566 2_465 ?
N1 Ru1 Cl1 89.9(5) . . ?
N1 Ru1 Cl1 90.1(5) . 2_465 ?
N1 Ru1 Cl1 89.9(5) 3_566 . ?
N1 Ru1 Cl1 89.9(5) 4_456 2_465 ?
N1 Ru1 Cl1 89.9(5) 2_465 2_465 ?
N1 Ru1 Cl1 90.1(5) 4_456 . ?
N1 Ru1 N1 89.8(7) 3_566 4_456 ?
N1 Ru1 N1 179.9(9) 4_456 2_465 ?
N1 Ru1 N1 179.9(9) . 3_566 ?
N1 Ru1 N1 90.2(7) . 4_456 ?
N1 Ru1 N1 90.2(7) 3_566 2_465 ?
N1 Ru1 N1 89.8(7) . 2_465 ?
C1 N1 Ru1 123.8(11) . . ?
C1 N1 C6 113.9(13) . . ?
C6 N1 Ru1 122.1(10) . . ?
N1 C1 H1 115.7 . . ?
N1 C1 C2 128.5(16) . . ?
C2 C1 H1 115.7 . . ?
C1 C2 C3 123.9(16) . . ?
C1 C2 C4 115.0(14) . . ?
C3 C2 C4 121.1(13) . . ?
O1 C3 C2 126.1(16) . . ?
O1 C3 H3 117.0 . . ?
C2 C3 H3 117.0 . . ?
C2 C4 H4 121.5 . . ?
C5 C4 C2 117.0(14) . . ?
C5 C4 H4 121.5 . . ?
C4 C5 H5 119.4 . . ?
C4 C5 C6 121.2(19) . . ?
C6 C5 H5 119.4 . . ?
N1 C6 H6 117.8 . . ?
C5 C6 N1 124.4(16) . . ?
C5 C6 H6 117.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ru1 N1 C1 C2 -172.7(14) . . . . ?
Ru1 N1 C6 C5 172.7(15) . . . . ?
N1 C1 C2 C3 177.8(18) . . . . ?
N1 C1 C2 C4 -1(2) . . . . ?
C1 N1 C6 C5 -2(3) . . . . ?
C1 C2 C3 O1 5(3) . . . . ?
C1 C2 C4 C5 -1(2) . . . . ?
C2 C4 C5 C6 1(3) . . . . ?
C3 C2 C4 C5 -179.4(16) . . . . ?
C4 C2 C3 O1 -177(2) . . . . ?
C4 C5 C6 N1 1(3) . . . . ?
C6 N1 C1 C2 2(2) . . . . ?

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

data_2a_hage180
_database_code_depnum_ccdc_archive 'CCDC 2366827'
loop_
_audit_author_name
_audit_author_address
'Tilo Soehnel'
;University of Auckland
New Zealand
;
_audit_update_record             
;
2024-07-01 deposited with the CCDC.	2024-08-30 downloaded from the CCDC.
;
_audit_creation_date             2023-12-29
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C72 H56 Cl2 N16 O4 Pd Ru, C2 H6 O S, 4[BF4]'
_chemical_formula_sum            'C74 H62 B4 Cl2 F16 N16 O5 Pd Ru S'
_chemical_formula_weight         1913.06
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
Cl Cl 0.3639 0.7018 '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'
Ru Ru 0.0552 3.2960 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           85
_space_group_name_H-M_alt        'P 4/n'
_space_group_name_Hall           '-P 4a'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y+1/2, x, z'
'-x+1/2, -y+1/2, z'
'y, -x+1/2, z'
'-x, -y, -z'
'y-1/2, -x, -z'
'x-1/2, y-1/2, -z'
'-y, x-1/2, -z'

_cell_length_a                   17.58370(10)
_cell_length_b                   17.58370(10)
_cell_length_c                   16.0276(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4955.52(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    14734
_cell_measurement_temperature    109.99(14)
_cell_measurement_theta_max      73.3180
_cell_measurement_theta_min      3.5590
_shelx_estimated_absorpt_T_max   0.685
_shelx_estimated_absorpt_T_min   0.598
_exptl_absorpt_coefficient_mu    4.087
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65738
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.71a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.282
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1924
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0344
_diffrn_reflns_av_unetI/netI     0.0233
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            23009
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         67.712
_diffrn_reflns_theta_min         3.555
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      109.99(14)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -24.00  74.00   0.50    1.81    --   -0.62  77.00  90.00  196
  2  ω     82.00 172.00   0.50    7.25    --   97.44  52.00   7.00  180
  3  ω     82.00 174.00   0.50    7.25    --   97.44 108.00  89.00  184
  4  ω     23.00  59.00   0.50    7.25    --   97.44 -52.00-137.00   72
  5  ω     26.00  71.00   0.50    7.25    --   97.44 -61.00 -90.00   90
  6  ω     20.00 106.00   0.50    7.25    --   97.44 -94.00   0.00  172
  7  ω    -23.00  34.00   0.50    1.81    --   -0.62 -99.00 -60.00  114
  8  ω    -73.00  16.00   0.50    1.81    --   -0.62 -57.00 -30.00  178
  9  ω    -51.00 -22.00   0.50    7.25    --  -98.69  45.00-180.00   58
 10  ω    -71.00 -27.00   0.50    7.25    --  -98.69  61.00  60.00   88
 11  ω    -51.00 -22.00   0.50    7.25    --  -98.69  45.00  60.00   58
 12  ω    -80.00  14.00   0.50    1.81    --   -0.62 -19.00 120.00  188
 13  ω   -177.00-139.00   0.50    7.25    --  -98.69 -30.00 -90.00   76
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, Pilatus 200K'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0549593000
_diffrn_orient_matrix_UB_12      -0.0234168000
_diffrn_orient_matrix_UB_13      -0.0703514000
_diffrn_orient_matrix_UB_21      -0.0445247000
_diffrn_orient_matrix_UB_22      0.0502210000
_diffrn_orient_matrix_UB_23      -0.0618929000
_diffrn_orient_matrix_UB_31      0.0517256000
_diffrn_orient_matrix_UB_32      0.0678422000
_diffrn_orient_matrix_UB_33      0.0214343000
_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              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3878
_reflns_number_total             4500
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 1.171.40.71a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.71a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.71a (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  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.833
_refine_diff_density_min         -0.670
_refine_diff_density_rms         0.096
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     236
_refine_ls_number_reflns         4500
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0610
_refine_ls_R_factor_gt           0.0534
_refine_ls_restrained_S_all      1.072
_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)+(0.0962P)²+5.1851P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1522
_refine_ls_wR_factor_ref         0.1602
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: C19(0.5) H19A(0.5) H19B(0.5) H19C(0.5)
3.a Riding coordinates:
 N3(H3), C6(H6)
3.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C9(H9), C15(H15), C5(H5), C16(H16), C12(H12), C18(H18), C10(H10),
 C17(H17), C2(H2), C3(H3A), C1(H1)
3.c Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.750000 0.750000 0.68732(3) 0.03917(17) Uani 1 4 d S T P . .
Ru1 Ru 0.750000 0.750000 0.03708(3) 0.04758(19) Uani 1 4 d S T P . .
Cl1 Cl 0.750000 0.750000 0.18716(12) 0.0674(6) Uani 1 4 d S T P . .
Cl2 Cl 0.750000 0.750000 -0.11174(11) 0.0538(4) Uani 1 4 d S T P . .
O1 O 0.58529(19) 0.5993(3) 0.46075(19) 0.0806(11) Uani 1 1 d . . . . .
N4 N 0.65079(17) 0.68999(17) 0.68323(17) 0.0417(6) Uani 1 1 d . . . . .
N3 N 0.46134(19) 0.5940(2) 0.4992(2) 0.0575(8) Uani 1 1 d . . . . .
H3 H 0.430640 0.597405 0.542377 0.069 Uiso 1 1 d R U . . .
N2 N 0.4678(2) 0.5514(2) 0.1977(2) 0.0663(10) Uani 1 1 d . . . . .
N1 N 0.6712(2) 0.6616(2) 0.03907(19) 0.0547(8) Uani 1 1 d . . . . .
C6 C 0.5157(3) 0.6024(3) 0.1826(3) 0.0641(11) Uani 1 1 d . . . . .
H6 H 0.517803 0.641506 0.216673 0.077 Uiso 1 1 d R U . . .
C8 C 0.3515(3) 0.5373(3) 0.2749(3) 0.0809(15) Uani 1 1 d . . . . .
H8 H 0.325843 0.523454 0.224957 0.097 Uiso 1 1 calc R U . . .
C9 C 0.3137(3) 0.5384(4) 0.3492(3) 0.0893(18) Uani 1 1 d . . . . .
H9 H 0.261109 0.525851 0.350211 0.107 Uiso 1 1 calc R U . . .
C13 C 0.5352(2) 0.6061(2) 0.5138(3) 0.0538(9) Uani 1 1 d . . . . .
C15 C 0.5166(2) 0.6117(2) 0.6726(3) 0.0564(10) Uani 1 1 d . . . . .
H15 H 0.469743 0.585061 0.668915 0.068 Uiso 1 1 calc R U . . .
C5 C 0.6170(2) 0.6605(3) 0.0984(3) 0.0583(10) Uani 1 1 d . . . . .
H5 H 0.611968 0.703571 0.133810 0.070 Uiso 1 1 calc R U . . .
C7 C 0.4280(3) 0.5568(3) 0.2732(3) 0.0640(11) Uani 1 1 d . . . . .
C16 C 0.5436(2) 0.6347(3) 0.7488(3) 0.0595(10) Uani 1 1 d . . . . .
H16 H 0.516176 0.623177 0.798226 0.071 Uiso 1 1 calc R U . . .
C12 C 0.4657(2) 0.5751(2) 0.3473(3) 0.0567(10) Uani 1 1 d . . . . .
H12 H 0.518357 0.587147 0.346493 0.068 Uiso 1 1 calc R U . . .
C18 C 0.6251(2) 0.6670(2) 0.6100(2) 0.0458(8) Uani 1 1 d . . . . .
H18 H 0.654257 0.677974 0.561576 0.055 Uiso 1 1 calc R U . . .
C10 C 0.3494(3) 0.5570(4) 0.4223(3) 0.0793(15) Uani 1 1 d . . . . .
H10 H 0.321890 0.557204 0.473352 0.095 Uiso 1 1 calc R U . . .
C14 C 0.5578(2) 0.6275(2) 0.6010(2) 0.0489(8) Uani 1 1 d . . . . .
C17 C 0.6104(2) 0.6741(2) 0.7529(2) 0.0504(9) Uani 1 1 d . . . . .
H17 H 0.628741 0.690735 0.805572 0.060 Uiso 1 1 calc R U . . .
C2 C 0.6280(3) 0.5399(3) -0.0059(3) 0.0789(14) Uani 1 1 d . . . . .
H2 H 0.632111 0.498536 -0.043798 0.095 Uiso 1 1 calc R U . . .
C3 C 0.5730(3) 0.5394(3) 0.0569(3) 0.0739(13) Uani 1 1 d . . . . .
H3A H 0.539171 0.497546 0.062383 0.089 Uiso 1 1 calc R U . . .
C1 C 0.6764(3) 0.6018(3) -0.0119(3) 0.0636(11) Uani 1 1 d . . . . .
H1 H 0.714603 0.601686 -0.053825 0.076 Uiso 1 1 calc R U . . .
C11 C 0.4264(2) 0.5756(3) 0.4213(3) 0.0589(10) Uani 1 1 d . . . . .
C4 C 0.5685(3) 0.5996(3) 0.1102(3) 0.0643(11) Uani 1 1 d . . . . .
S1 S 0.750000 0.750000 0.39792(12) 0.0589(5) Uani 1 4 d S T P . .
O2 O 0.750000 0.750000 0.4922(3) 0.0581(14) Uani 1 4 d S T P A 1
C19 C 0.7439(6) 0.6441(6) 0.3697(5) 0.064(2) Uani 0.5 1 d . . P A 2
H19A H 0.787758 0.617210 0.393170 0.096 Uiso 0.5 1 calc R U P A 2
H19B H 0.743800 0.638406 0.308889 0.096 Uiso 0.5 1 calc R U P A 2
H19C H 0.696905 0.622581 0.392684 0.096 Uiso 0.5 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 N4 2.040(3) 3_665 ?
Pd1 N4 2.040(3) 4_565 ?
Pd1 N4 2.040(3) . ?
Pd1 N4 2.040(3) 2_655 ?
Ru1 Cl1 2.4054(19) . ?
Ru1 Cl2 2.3853(18) . ?
Ru1 N1 2.083(4) 2_655 ?
Ru1 N1 2.083(4) 4_565 ?
Ru1 N1 2.083(4) 3_665 ?
Ru1 N1 2.083(4) . ?
O1 C13 1.229(5) . ?
N4 C18 1.321(5) . ?
N4 C17 1.353(5) . ?
N3 H3 0.8800 . ?
N3 C13 1.337(5) . ?
N3 C11 1.428(5) . ?
N2 C6 1.253(6) . ?
N2 C7 1.400(6) . ?
N1 C5 1.346(5) . ?
N1 C1 1.334(6) . ?
C6 H6 0.8795 . ?
C6 C4 1.487(7) . ?
C8 H8 0.9500 . ?
C8 C9 1.364(8) . ?
C8 C7 1.388(6) . ?
C9 H9 0.9500 . ?
C9 C10 1.370(7) . ?
C13 C14 1.502(6) . ?
C15 H15 0.9500 . ?
C15 C16 1.371(6) . ?
C15 C14 1.385(6) . ?
C5 H5 0.9500 . ?
C5 C4 1.383(6) . ?
C7 C12 1.399(6) . ?
C16 H16 0.9500 . ?
C16 C17 1.365(6) . ?
C12 H12 0.9500 . ?
C12 C11 1.372(6) . ?
C18 H18 0.9500 . ?
C18 C14 1.380(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.394(6) . ?
C17 H17 0.9500 . ?
C2 H2 0.9500 . ?
C2 C3 1.395(7) . ?
C2 C1 1.386(7) . ?
C3 H3A 0.9500 . ?
C3 C4 1.364(7) . ?
C1 H1 0.9500 . ?
S1 O2 1.511(5) . ?
S1 C19 1.919(10) . ?
S1 C19 1.919(10) 2_655 ?
S1 C19 1.919(10) 3_665 ?
S1 C19 1.919(10) 4_565 ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N4 Pd1 N4 89.941(6) 3_665 4_565 ?
N4 Pd1 N4 89.941(6) 3_665 2_655 ?
N4 Pd1 N4 176.31(16) 4_565 2_655 ?
N4 Pd1 N4 176.31(16) 3_665 . ?
N4 Pd1 N4 89.939(6) 4_565 . ?
N4 Pd1 N4 89.943(6) 2_655 . ?
Cl2 Ru1 Cl1 180.0 . . ?
N1 Ru1 Cl1 89.13(9) . . ?
N1 Ru1 Cl1 89.13(9) 2_655 . ?
N1 Ru1 Cl1 89.13(9) 3_665 . ?
N1 Ru1 Cl1 89.13(9) 4_565 . ?
N1 Ru1 Cl2 90.87(9) 2_655 . ?
N1 Ru1 Cl2 90.87(9) 4_565 . ?
N1 Ru1 Cl2 90.87(9) . . ?
N1 Ru1 Cl2 90.87(9) 3_665 . ?
N1 Ru1 N1 178.25(17) 4_565 2_655 ?
N1 Ru1 N1 89.986(3) 2_655 . ?
N1 Ru1 N1 89.988(3) 4_565 . ?
N1 Ru1 N1 89.987(3) 3_665 2_655 ?
N1 Ru1 N1 178.25(17) 3_665 . ?
N1 Ru1 N1 89.987(3) 3_665 4_565 ?
C18 N4 Pd1 118.6(2) . . ?
C18 N4 C17 119.4(3) . . ?
C17 N4 Pd1 122.0(3) . . ?
C13 N3 H3 116.6 . . ?
C13 N3 C11 127.3(4) . . ?
C11 N3 H3 116.1 . . ?
C6 N2 C7 117.1(4) . . ?
C5 N1 Ru1 119.4(3) . . ?
C1 N1 Ru1 122.2(3) . . ?
C1 N1 C5 118.1(4) . . ?
N2 C6 H6 117.9 . . ?
N2 C6 C4 123.2(5) . . ?
C4 C6 H6 118.9 . . ?
C9 C8 H8 120.5 . . ?
C9 C8 C7 119.1(5) . . ?
C7 C8 H8 120.5 . . ?
C8 C9 H9 119.1 . . ?
C8 C9 C10 121.8(5) . . ?
C10 C9 H9 119.1 . . ?
O1 C13 N3 124.0(4) . . ?
O1 C13 C14 118.6(4) . . ?
N3 C13 C14 117.4(4) . . ?
C16 C15 H15 120.1 . . ?
C16 C15 C14 119.8(4) . . ?
C14 C15 H15 120.1 . . ?
N1 C5 H5 118.5 . . ?
N1 C5 C4 122.9(4) . . ?
C4 C5 H5 118.5 . . ?
C8 C7 N2 119.0(4) . . ?
C8 C7 C12 120.0(4) . . ?
C12 C7 N2 120.8(4) . . ?
C15 C16 H16 120.3 . . ?
C17 C16 C15 119.4(4) . . ?
C17 C16 H16 120.3 . . ?
C7 C12 H12 120.1 . . ?
C11 C12 C7 119.8(4) . . ?
C11 C12 H12 120.1 . . ?
N4 C18 H18 118.7 . . ?
N4 C18 C14 122.7(3) . . ?
C14 C18 H18 118.7 . . ?
C9 C10 H10 120.3 . . ?
C9 C10 C11 119.5(5) . . ?
C11 C10 H10 120.3 . . ?
C15 C14 C13 125.7(4) . . ?
C18 C14 C13 116.8(3) . . ?
C18 C14 C15 117.6(4) . . ?
N4 C17 C16 121.1(4) . . ?
N4 C17 H17 119.4 . . ?
C16 C17 H17 119.4 . . ?
C3 C2 H2 120.6 . . ?
C1 C2 H2 120.6 . . ?
C1 C2 C3 118.8(5) . . ?
C2 C3 H3A 120.4 . . ?
C4 C3 C2 119.2(5) . . ?
C4 C3 H3A 120.4 . . ?
N1 C1 C2 122.3(4) . . ?
N1 C1 H1 118.9 . . ?
C2 C1 H1 118.9 . . ?
C12 C11 N3 122.7(4) . . ?
C12 C11 C10 119.8(4) . . ?
C10 C11 N3 117.4(4) . . ?
C5 C4 C6 117.8(4) . . ?
C3 C4 C6 123.5(4) . . ?
C3 C4 C5 118.7(4) . . ?
O2 S1 C19 103.6(3) . 3_665 ?
O2 S1 C19 103.6(3) . 4_565 ?
O2 S1 C19 103.6(3) . 2_655 ?
C19 S1 C19 152.8(5) . 3_665 ?
C19 S1 C19 86.82(13) . 4_565 ?
C19 S1 C19 86.82(12) 4_565 3_665 ?
S1 C19 H19A 109.5 . . ?
S1 C19 H19B 109.5 . . ?
S1 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 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
Pd1 N4 C18 C14 -178.5(3) . . . . ?
Pd1 N4 C17 C16 179.2(3) . . . . ?
Ru1 N1 C5 C4 -172.1(3) . . . . ?
Ru1 N1 C1 C2 174.3(4) . . . . ?
O1 C13 C14 C15 -155.4(5) . . . . ?
O1 C13 C14 C18 25.2(6) . . . . ?
N4 C18 C14 C13 179.1(4) . . . . ?
N4 C18 C14 C15 -0.4(6) . . . . ?
N3 C13 C14 C15 23.3(6) . . . . ?
N3 C13 C14 C18 -156.1(4) . . . . ?
N2 C6 C4 C5 177.9(5) . . . . ?
N2 C6 C4 C3 -4.3(8) . . . . ?
N2 C7 C12 C11 -176.1(4) . . . . ?
N1 C5 C4 C6 174.6(4) . . . . ?
N1 C5 C4 C3 -3.3(7) . . . . ?
C6 N2 C7 C8 141.5(5) . . . . ?
C6 N2 C7 C12 -43.9(7) . . . . ?
C8 C9 C10 C11 0.2(11) . . . . ?
C8 C7 C12 C11 -1.6(8) . . . . ?
C9 C8 C7 N2 176.4(6) . . . . ?
C9 C8 C7 C12 1.7(9) . . . . ?
C9 C10 C11 N3 -179.5(6) . . . . ?
C9 C10 C11 C12 0.0(9) . . . . ?
C13 N3 C11 C12 -6.6(7) . . . . ?
C13 N3 C11 C10 172.9(5) . . . . ?
C15 C16 C17 N4 -1.0(6) . . . . ?
C5 N1 C1 C2 0.4(7) . . . . ?
C7 N2 C6 C4 172.6(4) . . . . ?
C7 C8 C9 C10 -1.0(10) . . . . ?
C7 C12 C11 N3 -179.8(4) . . . . ?
C7 C12 C11 C10 0.8(7) . . . . ?
C16 C15 C14 C13 -179.9(4) . . . . ?
C16 C15 C14 C18 -0.5(6) . . . . ?
C18 N4 C17 C16 0.1(6) . . . . ?
C14 C15 C16 C17 1.2(7) . . . . ?
C17 N4 C18 C14 0.6(6) . . . . ?
C2 C3 C4 C6 -175.7(5) . . . . ?
C2 C3 C4 C5 2.1(8) . . . . ?
C3 C2 C1 N1 -1.4(8) . . . . ?
C1 N1 C5 C4 2.0(6) . . . . ?
C1 C2 C3 C4 0.1(8) . . . . ?
C11 N3 C13 O1 -3.5(8) . . . . ?
C11 N3 C13 C14 177.8(4) . . . . ?

_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 -0.250 0.250 -0.460 940.8 262.2 '4 BF4'
2 0.250 0.750 -0.734 940.8 262.2 '4 BF4'

_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 2.045
_oxdiff_exptl_absorpt_empirical_full_min 0.307
####################################################################### 
# 
# 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_2b_hage-110
_database_code_depnum_ccdc_archive 'CCDC 2366828'
loop_
_audit_author_name
_audit_author_address
'Tilo Soehnel'
;University of Auckland
New Zealand
;
_audit_update_record             
;
2024-07-01 deposited with the CCDC.	2024-08-30 downloaded from the CCDC.
;
_audit_creation_date             2024-06-30
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.01.12 svn.r2f8d729c for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C72 H56 N16 O4 Pd Pt, 4(C2 H6 O S), 4(B F4)'
_chemical_formula_sum            'C80 H80 B4 F16 N16 O8 Pd Pt S4'
_chemical_formula_weight         2170.57
_chemical_melting_point          ?
_chemical_oxdiff_formula         C72H56B4F16N16O4PdPt
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'
Pt Pt -4.5932 6.9264 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   19.89755(20)
_cell_length_b                   18.63351(19)
_cell_length_c                   23.8075(2)
_cell_angle_alpha                90
_cell_angle_beta                 95.0374(9)
_cell_angle_gamma                90
_cell_volume                     8792.79(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    55518
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      72.2020
_cell_measurement_theta_min      2.9970
_shelx_estimated_absorpt_T_max   0.703
_shelx_estimated_absorpt_T_min   0.494
_exptl_absorpt_coefficient_mu    6.326
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77304
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.98a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.640
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             4352
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0469
_diffrn_reflns_av_unetI/netI     0.0261
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            121705
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         67.740
_diffrn_reflns_theta_min         3.728
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -78.00  29.00   0.50    0.69    --  -46.98  86.00   8.00  214
  2  ω      5.00  32.00   0.50    0.69    --   46.98 -86.00-109.00   54
  3  ω   -168.00-123.00   0.50    2.75    --  -90.25 -86.00-109.00   90
  4  ω    -71.00 -44.00   0.50    2.75    --  -90.25  86.00   8.00   54
  5  ω    122.00 162.00   0.50    2.75    --   97.33  86.00   8.00   80
  6  ω     64.00 103.00   0.50    2.75    --   97.33 -86.00-109.00   78
  7  ω   -122.00 -74.00   0.50    0.69    --  -46.98-125.00 -60.00   96
  8  ω    -93.00 -52.00   0.50    0.69    --  -46.98 -57.00 120.00   82
  9  ω   -120.00 -27.00   0.50    0.69    --  -46.98 -57.00-120.00  186
 10  ω   -113.00 -34.00   0.50    0.69    --  -46.98 -38.00  30.00  158
 11  ω     48.00  97.00   0.50    0.69    --   46.98-125.00  90.00   98
 12  ω    -33.00  23.00   0.50    0.69    --   46.98 -19.00-120.00  112
 13  ω    -25.00   3.00   0.50    0.69    --   46.98 -19.00-180.00   56
 14  ω   -171.00 -72.00   0.50    2.75    --  -90.25 -30.00-180.00  198
 15  ω   -111.00 -70.00   0.50    2.75    --  -90.25 -30.00 -60.00   82
 16  ω    -90.00 -38.00   0.50    2.75    --  -90.25 178.00 120.00  104
 17  ω   -125.00 -95.00   0.50    2.75    --  -90.25 178.00 120.00   60
 18  ω    -66.00 -40.00   0.50    2.75    --  -90.25  61.00-150.00   52
 19  ω   -126.00 -99.00   0.50    2.75    --  -90.25-111.00 150.00   54
 20  ω    -64.00 -36.00   0.50    2.75    --  -90.25  61.00   0.00   56
 21  ω   -170.00-137.00   0.50    2.75    --  -90.25 -30.00 -60.00   66
 22  ω   -120.00 -84.00   0.50    2.75    --  -90.25 -30.00 150.00   72
 23  ω   -169.00 -71.00   0.50    2.75    --  -90.25 -30.00  90.00  196
 24  ω    -49.00 -18.00   0.50    2.75    --  -90.25  45.00   0.00   62
 25  ω   -169.00-140.00   0.50    2.75    --  -90.25 -30.00 150.00   58
 26  ω     25.00 109.00   0.50    2.75    --   97.33-111.00 -30.00  168
 27  ω     78.00 140.00   0.50    2.75    --   97.33  45.00 -60.00  124
 28  ω     20.00  55.00   0.50    2.75    --   97.33 -95.00  30.00   70
 29  ω     25.00  71.00   0.50    2.75    --   97.33 -61.00  90.00   92
 30  ω     23.00  51.00   0.50    2.75    --   97.33 -45.00  90.00   56
 31  ω     61.00 100.00   0.50    2.75    --   97.33 -95.00  30.00   78
 32  ω     80.00 109.00   0.50    2.75    --   97.33-111.00 120.00   58
 33  ω     25.00  50.00   0.50    2.75    --   97.33 -61.00  30.00   50
 34  ω    122.00 172.00   0.50    2.75    --   97.33  45.00 -30.00  100
 35  ω     26.00  67.00   0.50    2.75    --   97.33 -61.00-120.00   82
 36  ω     79.00 113.00   0.50    2.75    --   97.33  45.00 -30.00   68
 37  ω     20.00  47.00   0.50    2.75    --   97.33 -45.00 -30.00   54
 38  ω     96.00 135.00   0.50    2.75    --   97.33  30.00 -60.00   78
 39  ω     21.00  48.00   0.50    2.75    --   97.33 -45.00   0.00   54
 40  ω     18.00 105.00   0.50    2.75    --   97.33 -95.00-120.00  174
 41  ω     20.00  45.00   0.50    2.75    --   97.33 -45.00  60.00   50
 42  ω    148.00 173.00   0.50    2.75    --   97.33  30.00 -60.00   50
 43  ω     20.00  49.00   0.50    2.75    --   97.33 -45.00-120.00   58
 44  ω     73.00 103.00   0.50    2.75    --   97.33 -95.00 -30.00   60
 45  ω    139.00 166.00   0.50    2.75    --   97.33  45.00 120.00   54
 46  ω     86.00 165.00   0.50    2.75    --   97.33  61.00  90.00  158
 47  ω     20.00  46.00   0.50    2.75    --   97.33 -45.00-180.00   52
 48  ω     26.00  71.00   0.50    2.75    --   97.33-111.00 120.00   90
 49  ω     97.00 124.00   0.50    2.75    --   97.33  45.00 120.00   54
 50  ω     64.00 101.00   0.50    2.75    --   97.33 -77.00 -60.00   74
 51  ω     31.00  66.00   0.50    2.75    --   97.33 -95.00 -30.00   70
 52  ω     26.00  51.00   0.50    2.75    --   97.33 -45.00  30.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, Pilatus 200K'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0507081000
_diffrn_orient_matrix_UB_12      0.0477504000
_diffrn_orient_matrix_UB_13      0.0279169000
_diffrn_orient_matrix_UB_21      -0.0556670000
_diffrn_orient_matrix_UB_22      -0.0565568000
_diffrn_orient_matrix_UB_23      -0.0136026000
_diffrn_orient_matrix_UB_31      0.0192904000
_diffrn_orient_matrix_UB_32      -0.0368098000
_diffrn_orient_matrix_UB_33      0.0570580000
_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              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13969
_reflns_number_total             15924
_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 1.171.43.98a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.43.98a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.43.98a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         1.509
_refine_diff_density_min         -1.065
_refine_diff_density_rms         0.092
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1242
_refine_ls_number_reflns         15924
_refine_ls_number_restraints     72
_refine_ls_R_factor_all          0.0442
_refine_ls_R_factor_gt           0.0372
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0495P)²+23.7342P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0943
_refine_ls_wR_factor_ref         0.0987
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Shared sites
{O8, O8A}
3. Restrained distances
 B3-F20 = B3-F21 = B3-F22 = B3-F23 = B3A-F20A = B3A-F21A = B3A-F22A = B3A-F23A
 1.4 with sigma of 0.002
 C75-S3 \\sim C75A-S3A
 with sigma of 0.02
 S3-C73 \\sim S3A-C6A
 with sigma of 0.02
 S3-C75 \\sim S3A-C75A
 with sigma of 0.02
 S3-O76 \\sim S3A-O76A
 with sigma of 0.02
 O73-S1 \\sim O73A-S1A
 with sigma of 0.02
 C82-S1 \\sim C83-S1A
 with sigma of 0.02
 S1-C74 \\sim S1A-C81
 with sigma of 0.02
 C77-S5 \\sim C77A-S5A
 with sigma of 0.02
 C78-S5 \\sim C78A-S5A
 with sigma of 0.02
 C77-C78 \\sim C77A-C78A
 with sigma of 0.02
 S5-O8 \\sim S5A-O8A
 with sigma of 0.02
 B2-F7 \\sim B2-F8 \\sim B2-F9 \\sim B2-F10
 with sigma of 0.002
 F20-F21 \\sim F21-F22 \\sim F22-F23 \\sim F23-F20
 with sigma of 0.04
 F20A-F21A \\sim F21A-F22A \\sim F22A-F23A \\sim F23A-F20A
 with sigma of 0.04
4. Uiso/Uaniso restraints and constraints
C75 \\sim O76 \\sim S3 \\sim C73: within 2A with sigma of 0.002 and sigma for
terminal atoms of 0.004 within 2A
C82 \\sim O73 \\sim S1 \\sim C74: within 2A with sigma of 0.002 and sigma for
terminal atoms of 0.004 within 2A
Uanis(C75) = Uanis(C75A)
Uanis(O76) = Uanis(O76A)
Uanis(C73) = Uanis(C6A)
Uanis(S3) = Uanis(S3A)
Uanis(O73) = Uanis(O73A)
Uanis(C82) = Uanis(C83)
Uanis(C74) = Uanis(C81)
Uanis(S1) = Uanis(S1A)
Uanis(C77) = Uanis(C77A)
Uanis(C78) = Uanis(C78A)
Uanis(S5) = Uanis(S5A)
Uanis(O8) = Uanis(O8A)
Uanis(F7) = Uanis(F8)
Uanis(F9) = Uanis(F10)
Uanis(B3) = Uanis(B3A)
Uanis(F20) = Uanis(F20A)
Uanis(F21) = Uanis(F21A)
Uanis(F22) = Uanis(F22A)
Uanis(F23) = Uanis(F23A)
5. Others
 Sof(C75A)=Sof(H75D)=Sof(H75E)=Sof(H75F)=Sof(O76A)=Sof(S3A)=Sof(C6A)=Sof(H6AA)=
 Sof(H6AB)=Sof(H6AC)=1-FVAR(1)
 Sof(C75)=Sof(H75A)=Sof(H75B)=Sof(H75C)=Sof(O76)=Sof(S3)=Sof(C73)=Sof(H73A)=
 Sof(H73B)=Sof(H73C)=FVAR(1)
 Sof(O73A)=Sof(C83)=Sof(H83A)=Sof(H83B)=Sof(H83C)=Sof(S1A)=Sof(C81)=Sof(H81A)=
 Sof(H81B)=Sof(H81C)=Sof(B3A)=Sof(F23A)=Sof(F20A)=Sof(F22A)=Sof(F21A)=1-FVAR(2)
 Sof(O73)=Sof(C82)=Sof(H82A)=Sof(H82B)=Sof(H82C)=Sof(S1)=Sof(C74)=Sof(H74A)=
 Sof(H74B)=Sof(H74C)=Sof(B3)=Sof(F20)=Sof(F21)=Sof(F22)=Sof(F23)=FVAR(2)
 Sof(C77A)=Sof(H77D)=Sof(H77E)=Sof(H77F)=Sof(C78A)=Sof(H78D)=Sof(H78E)=
 Sof(H78F)=Sof(S5A)=Sof(O8A)=Sof(F7)=Sof(F10)=1-FVAR(3)
 Sof(C77)=Sof(H77A)=Sof(H77B)=Sof(H77C)=Sof(C78)=Sof(H78A)=Sof(H78B)=Sof(H78C)=
 Sof(S5)=Sof(O8)=Sof(F8)=Sof(F9)=FVAR(3)
6.a Aromatic/amide H refined with riding coordinates:
 N3(H3), N7(H7), N11(H11), N15(H15), C1(H1), C2(H2), C3(H3A), C5(H5), C6(H6),
 C8(H8), C9(H9), C10(H10), C12(H12), C15(H15A), C16(H16), C17(H17), C18(H18),
 C19(H19), C20(H20), C21(H21), C23(H23), C24(H24), C26(H26), C27(H27), C28(H28),
  C30(H30), C33(H33), C34(H34), C35(H35), C36(H36), C37(H37), C38(H38),
 C39(H39), C41(H41), C42(H42), C44(H44), C45(H45), C46(H46), C48(H48), C51(H51),
  C52(H52), C53(H53), C54(H54), C55(H55), C56(H56), C57(H57), C59(H59),
 C60(H60), C62(H62), C63(H63), C64(H64), C66(H66), C69(H69), C70(H70), C71(H71),
  C72(H72)
6.b Idealised Me refined as rotating group:
 C82(H82A,H82B,H82C), C74(H74A,H74B,H74C), C83(H83A,H83B,H83C), C81(H81A,H81B,
 H81C), C77(H77A,H77B,H77C), C78(H78A,H78B,H78C), C77A(H77D,H77E,H77F),
 C78A(H78D,H78E,H78F), C79(H79A,H79B,H79C), C80(H80A,H80B,H80C), C75(H75A,H75B,
 H75C), C73(H73A,H73B,H73C), C75A(H75D,H75E,H75F), C6A(H6AA,H6AB,H6AC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.93081(2) 0.77261(2) 0.13256(2) 0.02310(6) Uani 1 1 d . . . . .
Pd1 Pd 0.35395(2) 0.73363(2) 0.13801(2) 0.02261(7) Uani 1 1 d . . . . .
O1 O 0.55984(16) 0.8975(2) 0.22071(14) 0.0532(9) Uani 1 1 d . . . . .
O2 O 0.54648(16) 0.9125(2) 0.05422(13) 0.0458(8) Uani 1 1 d . . . . .
O3 O 0.42148(15) 0.5598(2) -0.08515(13) 0.0535(10) Uani 1 1 d . . . . .
O4 O 0.46367(14) 0.52355(16) 0.34631(11) 0.0349(6) Uani 1 1 d . . . . .
N1 N 0.94318(16) 0.84568(17) 0.19533(13) 0.0268(7) Uani 1 1 d . . . . .
N2 N 0.78437(16) 0.93380(18) 0.28081(14) 0.0293(7) Uani 1 1 d . . . . .
N3 N 0.54793(17) 0.9320(2) 0.31102(14) 0.0337(8) Uani 1 1 d . . . . .
H3 H 0.519164 0.934165 0.337006 0.040 Uiso 1 1 calc R U . . .
N4 N 0.37408(15) 0.80642(17) 0.19998(13) 0.0251(6) Uani 1 1 d . . . . .
N5 N 0.93239(16) 0.84786(18) 0.07151(13) 0.0270(7) Uani 1 1 d . . . . .
N6 N 0.75871(17) 0.92639(19) -0.02012(14) 0.0337(8) Uani 1 1 d . . . . .
N7 N 0.51536(17) 0.91214(19) -0.04056(14) 0.0326(8) Uani 1 1 d . . . . .
H7 H 0.481533 0.902853 -0.065857 0.039 Uiso 1 1 calc R U . . .
N8 N 0.36422(16) 0.80975(17) 0.07885(13) 0.0270(7) Uani 1 1 d . . . . .
N9 N 0.92349(15) 0.69871(18) 0.07069(13) 0.0258(7) Uani 1 1 d . . . . .
N10 N 0.74052(16) 0.61802(18) -0.01014(13) 0.0284(7) Uani 1 1 d . . . . .
N11 N 0.49983(16) 0.5907(2) -0.01328(14) 0.0359(8) Uani 1 1 d . . . . .
H11 H 0.504542 0.607343 0.021426 0.043 Uiso 1 1 calc R U . . .
N12 N 0.33523(15) 0.66378(17) 0.07353(13) 0.0254(7) Uani 1 1 d . . . . .
N13 N 0.93286(15) 0.69387(17) 0.19097(13) 0.0250(6) Uani 1 1 d . . . . .
N14 N 0.76438(16) 0.62490(18) 0.27708(13) 0.0281(7) Uani 1 1 d . . . . .
N15 N 0.52754(16) 0.58782(19) 0.28897(14) 0.0307(7) Uani 1 1 d . . . . .
H15 H 0.524475 0.614625 0.258422 0.037 Uiso 1 1 calc R U . . .
N16 N 0.34819(15) 0.65428(17) 0.19617(13) 0.0251(7) Uani 1 1 d . . . . .
C1 C 1.0070(2) 0.8600(2) 0.21709(18) 0.0338(9) Uani 1 1 d . . . . .
H1 H 1.043789 0.837092 0.201556 0.041 Uiso 1 1 calc R U . . .
C2 C 1.0196(2) 0.9073(3) 0.26133(19) 0.0398(10) Uani 1 1 d . . . . .
H2 H 1.064612 0.916733 0.276167 0.048 Uiso 1 1 calc R U . . .
C3 C 0.9666(2) 0.9405(3) 0.28373(18) 0.0388(10) Uani 1 1 d . . . . .
H3A H 0.974666 0.974598 0.313237 0.047 Uiso 1 1 calc R U . . .
C4 C 0.9005(2) 0.9240(2) 0.26287(17) 0.0309(9) Uani 1 1 d . . . . .
C5 C 0.89085(19) 0.8763(2) 0.21832(15) 0.0264(8) Uani 1 1 d . . . . .
H5 H 0.846191 0.864990 0.203599 0.032 Uiso 1 1 calc R U . . .
C6 C 0.8444(2) 0.9553(2) 0.29057(16) 0.0315(9) Uani 1 1 d . . . . .
H6 H 0.853593 0.993250 0.316803 0.038 Uiso 1 1 calc R U . . .
C7 C 0.7329(2) 0.9636(2) 0.31161(16) 0.0280(8) Uani 1 1 d . . . . .
C8 C 0.7416(2) 1.0154(2) 0.35394(17) 0.0325(9) Uani 1 1 d . . . . .
H8 H 0.784746 1.036282 0.363166 0.039 Uiso 1 1 calc R U . . .
C9 C 0.6874(2) 1.0361(2) 0.38227(18) 0.0362(10) Uani 1 1 d . . . . .
H9 H 0.694072 1.070165 0.411911 0.043 Uiso 1 1 calc R U . . .
C10 C 0.6234(2) 1.0087(2) 0.36882(17) 0.0352(9) Uani 1 1 d . . . . .
H10 H 0.586615 1.023915 0.388738 0.042 Uiso 1 1 calc R U . . .
C11 C 0.6138(2) 0.9583(2) 0.32551(17) 0.0314(9) Uani 1 1 d . . . . .
C12 C 0.6686(2) 0.9353(2) 0.29800(16) 0.0300(8) Uani 1 1 d . . . . .
H12 H 0.662260 0.899712 0.269454 0.036 Uiso 1 1 calc R U . . .
C13 C 0.5254(2) 0.9037(2) 0.26042(18) 0.0323(9) Uani 1 1 d . . . . .
C14 C 0.4528(2) 0.8806(2) 0.25377(16) 0.0286(8) Uani 1 1 d . . . . .
C15 C 0.4018(2) 0.9071(2) 0.28400(17) 0.0305(8) Uani 1 1 d . . . . .
H15A H 0.411462 0.941085 0.313324 0.037 Uiso 1 1 calc R U . . .
C16 C 0.3366(2) 0.8830(2) 0.27067(17) 0.0314(9) Uani 1 1 d . . . . .
H16 H 0.300707 0.900841 0.290498 0.038 Uiso 1 1 calc R U . . .
C17 C 0.3239(2) 0.8330(2) 0.22860(16) 0.0287(8) Uani 1 1 d . . . . .
H17 H 0.279031 0.816854 0.219452 0.034 Uiso 1 1 calc R U . . .
C18 C 0.4367(2) 0.8298(2) 0.21202(16) 0.0281(8) Uani 1 1 d . . . . .
H18 H 0.471643 0.811150 0.191452 0.034 Uiso 1 1 calc R U . . .
C19 C 0.9927(2) 0.8683(3) 0.05455(19) 0.0384(10) Uani 1 1 d . . . . .
H19 H 1.032922 0.855512 0.076734 0.046 Uiso 1 1 calc R U . . .
C20 C 0.9970(2) 0.9071(3) 0.0062(2) 0.0509(13) Uani 1 1 d . . . . .
H20 H 1.039924 0.920395 -0.005061 0.061 Uiso 1 1 calc R U . . .
C21 C 0.9391(2) 0.9269(3) -0.0262(2) 0.0454(11) Uani 1 1 d . . . . .
H21 H 0.941539 0.952414 -0.060451 0.054 Uiso 1 1 calc R U . . .
C22 C 0.8772(2) 0.9087(2) -0.00764(16) 0.0316(9) Uani 1 1 d . . . . .
C23 C 0.87554(19) 0.8688(2) 0.04160(16) 0.0263(8) Uani 1 1 d . . . . .
H23 H 0.833190 0.856109 0.054334 0.032 Uiso 1 1 calc R U . . .
C24 C 0.8140(2) 0.9282(2) -0.04067(17) 0.0348(9) Uani 1 1 d . . . . .
H24 H 0.815433 0.942728 -0.078805 0.042 Uiso 1 1 calc R U . . .
C25 C 0.6979(2) 0.9447(2) -0.05321(18) 0.0346(9) Uani 1 1 d . . . . .
C26 C 0.6945(2) 0.9849(3) -0.10278(18) 0.0396(10) Uani 1 1 d . . . . .
H26 H 0.734490 1.002680 -0.116829 0.047 Uiso 1 1 calc R U . . .
C27 C 0.6320(2) 0.9988(3) -0.13134(19) 0.0401(10) Uani 1 1 d . . . . .
H27 H 0.629608 1.025093 -0.165639 0.048 Uiso 1 1 calc R U . . .
C28 C 0.5733(2) 0.9749(2) -0.11069(18) 0.0378(10) Uani 1 1 d . . . . .
H28 H 0.530858 0.985608 -0.130361 0.045 Uiso 1 1 calc R U . . .
C29 C 0.5763(2) 0.9353(2) -0.06102(17) 0.0318(9) Uani 1 1 d . . . . .
C30 C 0.6389(2) 0.9202(2) -0.03245(17) 0.0314(9) Uani 1 1 d . . . . .
H30 H 0.641245 0.893130 0.001453 0.038 Uiso 1 1 calc R U . . .
C31 C 0.5041(2) 0.9030(2) 0.01393(17) 0.0324(9) Uani 1 1 d . . . . .
C32 C 0.4341(2) 0.8806(2) 0.02371(17) 0.0311(9) Uani 1 1 d . . . . .
C33 C 0.4252(2) 0.8328(2) 0.06699(16) 0.0292(8) Uani 1 1 d . . . . .
H33 H 0.463850 0.815630 0.089175 0.035 Uiso 1 1 calc R U . . .
C34 C 0.3770(2) 0.9068(2) -0.00782(17) 0.0358(9) Uani 1 1 d . . . . .
H34 H 0.381161 0.940184 -0.037488 0.043 Uiso 1 1 calc R U . . .
C35 C 0.3143(2) 0.8834(3) 0.00491(19) 0.0405(10) Uani 1 1 d . . . . .
H35 H 0.274739 0.900864 -0.015871 0.049 Uiso 1 1 calc R U . . .
C36 C 0.3094(2) 0.8347(2) 0.04786(17) 0.0334(9) Uani 1 1 d . . . . .
H36 H 0.266010 0.818253 0.055814 0.040 Uiso 1 1 calc R U . . .
C37 C 0.9805(2) 0.6664(2) 0.05640(18) 0.0351(9) Uani 1 1 d . . . . .
H37 H 1.022274 0.677885 0.076826 0.042 Uiso 1 1 calc R U . . .
C38 C 0.9797(2) 0.6172(3) 0.0131(2) 0.0440(11) Uani 1 1 d . . . . .
H38 H 1.020124 0.594281 0.004370 0.053 Uiso 1 1 calc R U . . .
C39 C 0.9194(2) 0.6019(3) -0.0173(2) 0.0442(11) Uani 1 1 d . . . . .
H39 H 0.918068 0.569803 -0.048437 0.053 Uiso 1 1 calc R U . . .
C40 C 0.8603(2) 0.6336(2) -0.00226(17) 0.0337(9) Uani 1 1 d . . . . .
C41 C 0.86434(18) 0.6822(2) 0.04207(15) 0.0262(8) Uani 1 1 d . . . . .
H41 H 0.824243 0.704355 0.052447 0.031 Uiso 1 1 calc R U . . .
C42 C 0.7952(2) 0.6125(3) -0.03164(18) 0.0408(11) Uani 1 1 d . . . . .
H42 H 0.794760 0.593859 -0.068790 0.049 Uiso 1 1 calc R U . . .
C43 C 0.68043(19) 0.5899(2) -0.03909(16) 0.0282(8) Uani 1 1 d . . . . .
C44 C 0.6796(2) 0.5481(2) -0.08771(17) 0.0320(9) Uani 1 1 d . . . . .
H44 H 0.720055 0.539737 -0.105102 0.038 Uiso 1 1 calc R U . . .
C45 C 0.6194(2) 0.5190(2) -0.11034(17) 0.0339(9) Uani 1 1 d . . . . .
H45 H 0.619041 0.489865 -0.143085 0.041 Uiso 1 1 calc R U . . .
C46 C 0.5594(2) 0.5315(2) -0.08633(17) 0.0350(9) Uani 1 1 d . . . . .
H46 H 0.518548 0.510107 -0.101860 0.042 Uiso 1 1 calc R U . . .
C47 C 0.55991(19) 0.5755(2) -0.03939(17) 0.0319(9) Uani 1 1 d . . . . .
C48 C 0.62059(19) 0.6039(2) -0.01524(17) 0.0301(8) Uani 1 1 d . . . . .
H48 H 0.620936 0.632976 0.017587 0.036 Uiso 1 1 calc R U . . .
C49 C 0.4354(2) 0.5816(3) -0.03740(18) 0.0370(10) Uani 1 1 d . . . . .
C50 C 0.37945(19) 0.6022(2) -0.00237(16) 0.0309(9) Uani 1 1 d . . . . .
C51 C 0.38734(19) 0.6447(2) 0.04470(16) 0.0287(8) Uani 1 1 d . . . . .
H51 H 0.431243 0.661248 0.057345 0.034 Uiso 1 1 calc R U . . .
C52 C 0.3142(2) 0.5773(2) -0.02000(18) 0.0355(10) Uani 1 1 d . . . . .
H52 H 0.306778 0.547616 -0.052365 0.043 Uiso 1 1 calc R U . . .
C53 C 0.2616(2) 0.5965(2) 0.01001(18) 0.0338(9) Uani 1 1 d . . . . .
H53 H 0.217445 0.579500 -0.001084 0.041 Uiso 1 1 calc R U . . .
C54 C 0.27267(19) 0.6404(2) 0.05632(17) 0.0296(8) Uani 1 1 d . . . . .
H54 H 0.235687 0.654515 0.076463 0.036 Uiso 1 1 calc R U . . .
C55 C 0.9930(2) 0.6631(2) 0.20705(17) 0.0316(9) Uani 1 1 d . . . . .
H55 H 1.032412 0.680179 0.191610 0.038 Uiso 1 1 calc R U . . .
C56 C 0.9985(2) 0.6072(2) 0.24545(18) 0.0372(10) Uani 1 1 d . . . . .
H56 H 1.041031 0.585596 0.255913 0.045 Uiso 1 1 calc R U . . .
C57 C 0.9411(2) 0.5835(2) 0.26830(17) 0.0345(9) Uani 1 1 d . . . . .
H57 H 0.943781 0.544970 0.294549 0.041 Uiso 1 1 calc R U . . .
C58 C 0.8794(2) 0.6159(2) 0.25291(16) 0.0292(8) Uani 1 1 d . . . . .
C59 C 0.87696(19) 0.6712(2) 0.21353(15) 0.0261(8) Uani 1 1 d . . . . .
H59 H 0.834942 0.693488 0.202357 0.031 Uiso 1 1 calc R U . . .
C60 C 0.8201(2) 0.5911(2) 0.28011(16) 0.0303(8) Uani 1 1 d . . . . .
H60 H 0.823567 0.547669 0.301030 0.036 Uiso 1 1 calc R U . . .
C61 C 0.71290(19) 0.5965(2) 0.30898(16) 0.0274(8) Uani 1 1 d . . . . .
C62 C 0.7263(2) 0.5650(2) 0.36132(16) 0.0315(9) Uani 1 1 d . . . . .
H62 H 0.771424 0.561652 0.377881 0.038 Uiso 1 1 calc R U . . .
C63 C 0.6739(2) 0.5383(2) 0.38944(17) 0.0349(9) Uani 1 1 d . . . . .
H63 H 0.683669 0.515823 0.425048 0.042 Uiso 1 1 calc R U . . .
C64 C 0.6073(2) 0.5433(2) 0.36707(16) 0.0311(9) Uani 1 1 d . . . . .
H64 H 0.571871 0.524030 0.386765 0.037 Uiso 1 1 calc R U . . .
C65 C 0.5933(2) 0.5771(2) 0.31527(16) 0.0279(8) Uani 1 1 d . . . . .
C66 C 0.6462(2) 0.6036(2) 0.28616(16) 0.0287(8) Uani 1 1 d . . . . .
H66 H 0.636637 0.626503 0.250711 0.034 Uiso 1 1 calc R U . . .
C67 C 0.4686(2) 0.5617(2) 0.30522(16) 0.0278(8) Uani 1 1 d . . . . .
C68 C 0.40628(19) 0.5814(2) 0.26720(16) 0.0278(8) Uani 1 1 d . . . . .
C69 C 0.40366(18) 0.6385(2) 0.23037(15) 0.0251(8) Uani 1 1 d . . . . .
H69 H 0.442503 0.667935 0.229066 0.030 Uiso 1 1 calc R U . . .
C70 C 0.3488(2) 0.5391(2) 0.26993(17) 0.0331(9) Uani 1 1 d . . . . .
H70 H 0.349079 0.499140 0.294771 0.040 Uiso 1 1 calc R U . . .
C71 C 0.2914(2) 0.5564(2) 0.23579(18) 0.0351(9) Uani 1 1 d . . . . .
H71 H 0.251444 0.528971 0.237470 0.042 Uiso 1 1 calc R U . . .
C72 C 0.29232(19) 0.6138(2) 0.19916(18) 0.0312(9) Uani 1 1 d . . . . .
H72 H 0.252744 0.625095 0.175555 0.037 Uiso 1 1 calc R U . . .
O73 O 0.9056(5) 0.2249(6) 0.0285(5) 0.0906(16) Uani 0.518(2) 1 d D U P A -1
C82 C 0.7798(5) 0.2591(6) 0.0455(6) 0.0448(16) Uani 0.518(2) 1 d D U P A -1
H82A H 0.777539 0.302689 0.068199 0.067 Uiso 0.518(2) 1 calc R U P A -1
H82B H 0.742412 0.227127 0.052747 0.067 Uiso 0.518(2) 1 calc R U P A -1
H82C H 0.776495 0.271877 0.005383 0.067 Uiso 0.518(2) 1 calc R U P A -1
S1 S 0.85322(15) 0.21718(14) 0.06260(13) 0.0593(5) Uani 0.518(2) 1 d D U P A -1
C74 C 0.8677(9) 0.2587(13) 0.1290(5) 0.0617(19) Uani 0.518(2) 1 d D U P A -1
H74A H 0.913899 0.248630 0.144787 0.093 Uiso 0.518(2) 1 calc R U P A -1
H74B H 0.835735 0.239895 0.154445 0.093 Uiso 0.518(2) 1 calc R U P A -1
H74C H 0.861502 0.310656 0.124856 0.093 Uiso 0.518(2) 1 calc R U P A -1
O73A O 0.8991(6) 0.2763(6) 0.0201(5) 0.0906(16) Uani 0.482(2) 1 d D . P A -2
C83 C 0.7836(6) 0.2310(6) 0.0459(7) 0.0448(16) Uani 0.482(2) 1 d D . P A -2
H83A H 0.790961 0.202578 0.012363 0.067 Uiso 0.482(2) 1 calc R U P A -2
H83B H 0.742331 0.259413 0.038804 0.067 Uiso 0.482(2) 1 calc R U P A -2
H83C H 0.779145 0.198770 0.077925 0.067 Uiso 0.482(2) 1 calc R U P A -2
S1A S 0.85098(16) 0.28732(16) 0.06115(14) 0.0593(5) Uani 0.482(2) 1 d D . P A
-2
C81 C 0.8823(10) 0.2648(14) 0.1304(6) 0.0617(19) Uani 0.482(2) 1 d D . P A -2
H81A H 0.877742 0.212964 0.136034 0.093 Uiso 0.482(2) 1 calc R U P A -2
H81B H 0.856524 0.290514 0.157333 0.093 Uiso 0.482(2) 1 calc R U P A -2
H81C H 0.929948 0.278333 0.136437 0.093 Uiso 0.482(2) 1 calc R U P A -2
C77 C 0.3061(4) 0.2396(4) 0.1073(3) 0.072(2) Uani 0.899(3) 1 d D . P B -1
H77A H 0.325556 0.191414 0.105097 0.108 Uiso 0.899(3) 1 calc R U P B -1
H77B H 0.324402 0.270692 0.079176 0.108 Uiso 0.899(3) 1 calc R U P B -1
H77C H 0.256980 0.236747 0.099955 0.108 Uiso 0.899(3) 1 calc R U P B -1
C78 C 0.2937(4) 0.2051(4) 0.2127(3) 0.0683(18) Uani 0.899(3) 1 d D . P B -1
H78A H 0.244400 0.205172 0.205762 0.102 Uiso 0.899(3) 1 calc R U P B -1
H78B H 0.306332 0.211137 0.253182 0.102 Uiso 0.899(3) 1 calc R U P B -1
H78C H 0.311558 0.159479 0.200041 0.102 Uiso 0.899(3) 1 calc R U P B -1
S5 S 0.32700(10) 0.27553(9) 0.17582(9) 0.0707(5) Uani 0.899(3) 1 d D . P B -1
O8 O 0.4000(3) 0.2699(4) 0.1875(3) 0.138(3) Uani 0.899(3) 1 d D . P B -1
C77A C 0.347(3) 0.260(3) 0.0990(19) 0.072(2) Uani 0.101(3) 1 d D . P B -2
H77D H 0.323937 0.231954 0.068323 0.108 Uiso 0.101(3) 1 calc R U P B -2
H77E H 0.392097 0.273737 0.088455 0.108 Uiso 0.101(3) 1 calc R U P B -2
H77F H 0.321200 0.302962 0.105866 0.108 Uiso 0.101(3) 1 calc R U P B -2
C78A C 0.2711(15) 0.192(4) 0.166(2) 0.0683(18) Uani 0.101(3) 1 d D . P B -2
H78D H 0.246668 0.237656 0.161687 0.102 Uiso 0.101(3) 1 calc R U P B -2
H78E H 0.264556 0.171643 0.203340 0.102 Uiso 0.101(3) 1 calc R U P B -2
H78F H 0.253857 0.158557 0.136719 0.102 Uiso 0.101(3) 1 calc R U P B -2
S5A S 0.3564(8) 0.2068(8) 0.1611(7) 0.0707(5) Uani 0.101(3) 1 d D . P B -2
O8A O 0.4000(3) 0.2699(4) 0.1875(3) 0.138(3) Uani 0.101(3) 1 d D . P B -2
S7 S 0.70451(5) 0.79740(6) 0.12845(5) 0.0384(2) Uani 1 1 d . . . . .
O9 O 0.77880(15) 0.78678(18) 0.12435(14) 0.0427(7) Uani 1 1 d . . . . .
C79 C 0.6916(2) 0.8921(3) 0.1330(2) 0.0443(11) Uani 1 1 d . . . . .
H79A H 0.719888 0.911398 0.165269 0.066 Uiso 1 1 calc R U . . .
H79B H 0.644055 0.901767 0.137891 0.066 Uiso 1 1 calc R U . . .
H79C H 0.703795 0.915134 0.098282 0.066 Uiso 1 1 calc R U . . .
C80 C 0.6912(3) 0.7760(3) 0.1997(2) 0.0453(11) Uani 1 1 d . . . . .
H80A H 0.700594 0.724940 0.206531 0.068 Uiso 1 1 calc R U . . .
H80B H 0.644320 0.786317 0.206388 0.068 Uiso 1 1 calc R U . . .
H80C H 0.721528 0.804924 0.225268 0.068 Uiso 1 1 calc R U . . .
F1 F 0.16593(15) 0.8535(2) 0.18578(15) 0.0705(10) Uani 1 1 d . . . . .
F2 F 0.16037(16) 0.8569(2) 0.09070(16) 0.0754(10) Uani 1 1 d . . . . .
F3 F 0.09918(12) 0.77446(16) 0.13474(12) 0.0483(7) Uani 1 1 d . . . . .
F4 F 0.21314(12) 0.76273(15) 0.13846(11) 0.0450(6) Uani 1 1 d . . . . .
B1 B 0.1594(2) 0.8121(4) 0.1371(2) 0.0442(13) Uani 1 1 d . . . . .
F5 F 0.16942(12) 0.50497(14) 0.12955(12) 0.0447(6) Uani 1 1 d . . . . .
F6 F 0.05628(11) 0.52668(13) 0.12185(10) 0.0353(5) Uani 1 1 d . . . . .
B2 B 0.1204(2) 0.5575(3) 0.12482(10) 0.0333(10) Uani 1 1 d D . . . .
F8 F 0.12653(17) 0.5992(2) 0.07752(15) 0.0604(11) Uani 0.899(3) 1 d D . P B 1
F9 F 0.12944(15) 0.5988(2) 0.17320(16) 0.0597(10) Uani 0.899(3) 1 d D . P B 1
F7 F 0.1272(18) 0.561(2) 0.0675(3) 0.0604(11) Uani 0.101(3) 1 d D . P B 2
F10 F 0.1304(14) 0.6297(5) 0.1364(15) 0.0597(10) Uani 0.101(3) 1 d D . P B 2
F16 F 0.53563(13) 0.68557(18) 0.09028(11) 0.0529(7) Uani 1 1 d . . . . .
F17 F 0.61873(14) 0.63177(17) 0.14503(11) 0.0528(7) Uani 1 1 d . . . . .
F18 F 0.50948(18) 0.59843(15) 0.14987(14) 0.0639(9) Uani 1 1 d . . . . .
F19 F 0.54410(13) 0.70346(16) 0.18484(12) 0.0524(7) Uani 1 1 d . . . . .
B4 B 0.5517(2) 0.6553(2) 0.14191(18) 0.0275(9) Uani 1 1 d . . . . .
C75 C 0.6661(5) 0.2664(6) 0.1346(4) 0.0432(15) Uani 0.649(2) 1 d D U P C -1
H75A H 0.673726 0.247645 0.173137 0.065 Uiso 0.649(2) 1 calc R U P C -1
H75B H 0.662462 0.318772 0.135821 0.065 Uiso 0.649(2) 1 calc R U P C -1
H75C H 0.703894 0.252794 0.113130 0.065 Uiso 0.649(2) 1 calc R U P C -1
O76 O 0.5891(6) 0.1499(4) 0.1142(4) 0.0344(15) Uani 0.649(2) 1 d D U P C -1
S3 S 0.58827(9) 0.22893(9) 0.10089(7) 0.0356(3) Uani 0.649(2) 1 d D U P C -1
C73 C 0.5353(4) 0.2695(4) 0.1480(3) 0.0463(13) Uani 0.649(2) 1 d D U P C -1
H73A H 0.553009 0.259532 0.186911 0.069 Uiso 0.649(2) 1 calc R U P C -1
H73B H 0.489618 0.249884 0.141318 0.069 Uiso 0.649(2) 1 calc R U P C -1
H73C H 0.534088 0.321472 0.141703 0.069 Uiso 0.649(2) 1 calc R U P C -1
C75A C 0.6561(8) 0.2606(13) 0.1191(7) 0.0432(15) Uani 0.351(2) 1 d D . P C -2
H75D H 0.695407 0.233332 0.134921 0.065 Uiso 0.351(2) 1 calc R U P C -2
H75E H 0.661393 0.311165 0.130056 0.065 Uiso 0.351(2) 1 calc R U P C -2
H75F H 0.652505 0.256825 0.077878 0.065 Uiso 0.351(2) 1 calc R U P C -2
O76A O 0.5793(12) 0.1481(7) 0.1252(8) 0.0344(15) Uani 0.351(2) 1 d D . P C -2
S3A S 0.57931(16) 0.22429(16) 0.14612(12) 0.0356(3) Uani 0.351(2) 1 d D . P C
-2
C6A C 0.5197(7) 0.2715(7) 0.1000(6) 0.0463(13) Uani 0.351(2) 1 d D . P C -2
H6AA H 0.520696 0.322557 0.109842 0.069 Uiso 0.351(2) 1 calc R U P C -2
H6AB H 0.474400 0.252285 0.103632 0.069 Uiso 0.351(2) 1 calc R U P C -2
H6AC H 0.531001 0.265632 0.061001 0.069 Uiso 0.351(2) 1 calc R U P C -2
B3 B 0.0756(6) 0.2635(5) 0.1219(5) 0.060(3) Uani 0.518(2) 1 d D . P A 1
F20 F 0.0703(19) 0.225(2) 0.0712(10) 0.101(4) Uani 0.518(2) 1 d D . P A 1
F21 F 0.1416(10) 0.2900(15) 0.125(2) 0.094(2) Uani 0.518(2) 1 d D . P A 1
F22 F 0.0711(16) 0.2300(15) 0.1741(9) 0.091(3) Uani 0.518(2) 1 d D . P A 1
F23 F 0.0341(3) 0.3242(3) 0.1194(2) 0.0647(12) Uani 0.518(2) 1 d D . P A 1
B3A B 0.1041(7) 0.2329(5) 0.1250(6) 0.060(3) Uani 0.482(2) 1 d D . P A 2
F23A F 0.1401(4) 0.1687(4) 0.1326(3) 0.0647(12) Uani 0.482(2) 1 d D . P A 2
F20A F 0.058(2) 0.234(2) 0.0769(11) 0.101(4) Uani 0.482(2) 1 d D . P A 2
F22A F 0.0595(17) 0.2451(16) 0.1663(10) 0.091(3) Uani 0.482(2) 1 d D . P A 2
F21A F 0.1489(12) 0.2906(15) 0.123(2) 0.094(2) Uani 0.482(2) 1 d D . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 N1 2.021(3) . ?
Pt1 N5 2.022(3) . ?
Pt1 N9 2.012(3) . ?
Pt1 N13 2.019(3) . ?
Pd1 N4 2.018(3) . ?
Pd1 N8 2.022(3) . ?
Pd1 N12 2.022(3) . ?
Pd1 N16 2.036(3) . ?
O1 C13 1.220(5) . ?
O2 C31 1.233(5) . ?
O3 C49 1.216(5) . ?
O4 C67 1.220(5) . ?
N1 C1 1.356(5) . ?
N1 C5 1.345(5) . ?
N2 C6 1.262(5) . ?
N2 C7 1.425(5) . ?
N3 H3 0.8800 . ?
N3 C11 1.414(5) . ?
N3 C13 1.355(5) . ?
N4 C17 1.351(5) . ?
N4 C18 1.328(5) . ?
N5 C19 1.354(5) . ?
N5 C23 1.341(5) . ?
N6 C24 1.243(6) . ?
N6 C25 1.427(5) . ?
N7 H7 0.8800 . ?
N7 C29 1.413(5) . ?
N7 C31 1.347(5) . ?
N8 C33 1.339(5) . ?
N8 C36 1.346(5) . ?
N9 C37 1.354(5) . ?
N9 C41 1.343(5) . ?
N10 C42 1.246(5) . ?
N10 C43 1.426(5) . ?
N11 H11 0.8800 . ?
N11 C47 1.423(5) . ?
N11 C49 1.369(5) . ?
N12 C51 1.341(5) . ?
N12 C54 1.348(5) . ?
N13 C55 1.352(5) . ?
N13 C59 1.345(5) . ?
N14 C60 1.271(5) . ?
N14 C61 1.429(5) . ?
N15 H15 0.8800 . ?
N15 C65 1.413(5) . ?
N15 C67 1.357(5) . ?
N16 C69 1.345(5) . ?
N16 C72 1.350(5) . ?
C1 H1 0.9500 . ?
C1 C2 1.379(6) . ?
C2 H2 0.9500 . ?
C2 C3 1.371(6) . ?
C3 H3A 0.9500 . ?
C3 C4 1.399(6) . ?
C4 C5 1.383(6) . ?
C4 C6 1.466(6) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.395(6) . ?
C7 C12 1.395(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.377(6) . ?
C9 H9 0.9500 . ?
C9 C10 1.382(6) . ?
C10 H10 0.9500 . ?
C10 C11 1.395(6) . ?
C11 C12 1.388(6) . ?
C12 H12 0.9500 . ?
C13 C14 1.502(6) . ?
C14 C15 1.385(6) . ?
C14 C18 1.390(5) . ?
C15 H15A 0.9500 . ?
C15 C16 1.384(6) . ?
C16 H16 0.9500 . ?
C16 C17 1.374(6) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C19 C20 1.367(6) . ?
C20 H20 0.9500 . ?
C20 C21 1.380(7) . ?
C21 H21 0.9500 . ?
C21 C22 1.387(6) . ?
C22 C23 1.391(6) . ?
C22 C24 1.469(6) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.395(6) . ?
C25 C30 1.389(6) . ?
C26 H26 0.9500 . ?
C26 C27 1.388(6) . ?
C27 H27 0.9500 . ?
C27 C28 1.380(6) . ?
C28 H28 0.9500 . ?
C28 C29 1.392(6) . ?
C29 C30 1.394(6) . ?
C30 H30 0.9500 . ?
C31 C32 1.492(6) . ?
C32 C33 1.385(6) . ?
C32 C34 1.394(6) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C34 C35 1.379(6) . ?
C35 H35 0.9500 . ?
C35 C36 1.378(6) . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
C37 C38 1.378(6) . ?
C38 H38 0.9500 . ?
C38 C39 1.377(6) . ?
C39 H39 0.9500 . ?
C39 C40 1.391(6) . ?
C40 C41 1.387(6) . ?
C40 C42 1.471(6) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 C44 1.394(6) . ?
C43 C48 1.388(6) . ?
C44 H44 0.9500 . ?
C44 C45 1.380(6) . ?
C45 H45 0.9500 . ?
C45 C46 1.388(6) . ?
C46 H46 0.9500 . ?
C46 C47 1.385(6) . ?
C47 C48 1.396(5) . ?
C48 H48 0.9500 . ?
C49 C50 1.498(6) . ?
C50 C51 1.370(5) . ?
C50 C52 1.408(6) . ?
C51 H51 0.9500 . ?
C52 H52 0.9500 . ?
C52 C53 1.364(6) . ?
C53 H53 0.9500 . ?
C53 C54 1.375(6) . ?
C54 H54 0.9500 . ?
C55 H55 0.9500 . ?
C55 C56 1.383(6) . ?
C56 H56 0.9500 . ?
C56 C57 1.381(6) . ?
C57 H57 0.9500 . ?
C57 C58 1.388(6) . ?
C58 C59 1.392(5) . ?
C58 C60 1.469(6) . ?
C59 H59 0.9500 . ?
C60 H60 0.9500 . ?
C61 C62 1.383(6) . ?
C61 C66 1.396(5) . ?
C62 H62 0.9500 . ?
C62 C63 1.381(6) . ?
C63 H63 0.9500 . ?
C63 C64 1.388(6) . ?
C64 H64 0.9500 . ?
C64 C65 1.391(5) . ?
C65 C66 1.400(6) . ?
C66 H66 0.9500 . ?
C67 C68 1.515(5) . ?
C68 C69 1.377(6) . ?
C68 C70 1.397(6) . ?
C69 H69 0.9500 . ?
C70 H70 0.9500 . ?
C70 C71 1.380(6) . ?
C71 H71 0.9500 . ?
C71 C72 1.381(6) . ?
C72 H72 0.9500 . ?
O73 S1 1.384(10) . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C82 S1 1.675(10) . ?
S1 C74 1.762(14) . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
O73A S1A 1.441(11) . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C83 S1A 1.716(10) . ?
S1A C81 1.762(15) . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C77 S5 1.778(8) . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C78 S5 1.742(7) . ?
S5 O8 1.458(7) . ?
C77A H77D 0.9800 . ?
C77A H77E 0.9800 . ?
C77A H77F 0.9800 . ?
C77A S5A 1.77(2) . ?
C78A H78D 0.9800 . ?
C78A H78E 0.9800 . ?
C78A H78F 0.9800 . ?
C78A S5A 1.73(2) . ?
S5A O8A 1.559(13) . ?
S7 O9 1.503(3) . ?
S7 C79 1.788(5) . ?
S7 C80 1.784(5) . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
F1 B1 1.388(7) . ?
F2 B1 1.385(7) . ?
F3 B1 1.386(6) . ?
F4 B1 1.409(6) . ?
F5 B2 1.379(5) . ?
F6 B2 1.395(5) . ?
B2 F8 1.383(4) . ?
B2 F9 1.384(4) . ?
B2 F7 1.384(4) . ?
B2 F10 1.383(4) . ?
F16 B4 1.365(5) . ?
F17 B4 1.400(5) . ?
F18 B4 1.375(5) . ?
F19 B4 1.378(5) . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C75 S3 1.819(7) . ?
O76 S3 1.506(8) . ?
S3 C73 1.773(7) . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C75A H75D 0.9800 . ?
C75A H75E 0.9800 . ?
C75A H75F 0.9800 . ?
C75A S3A 1.839(14) . ?
O76A S3A 1.505(13) . ?
S3A C6A 1.778(12) . ?
C6A H6AA 0.9800 . ?
C6A H6AB 0.9800 . ?
C6A H6AC 0.9800 . ?
B3 F20 1.399(2) . ?
B3 F21 1.400(2) . ?
B3 F22 1.399(2) . ?
B3 F23 1.399(2) . ?
B3A F23A 1.399(2) . ?
B3A F20A 1.399(2) . ?
B3A F22A 1.399(2) . ?
B3A F21A 1.400(2) . ?

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
N1 Pt1 N5 93.20(13) . . ?
N9 Pt1 N1 177.11(12) . . ?
N9 Pt1 N5 87.31(13) . . ?
N9 Pt1 N13 90.15(13) . . ?
N13 Pt1 N1 89.23(13) . . ?
N13 Pt1 N5 176.62(13) . . ?
N4 Pd1 N8 90.69(13) . . ?
N4 Pd1 N12 177.53(13) . . ?
N4 Pd1 N16 90.59(12) . . ?
N8 Pd1 N12 86.90(13) . . ?
N8 Pd1 N16 176.86(13) . . ?
N12 Pd1 N16 91.78(12) . . ?
C1 N1 Pt1 117.7(3) . . ?
C5 N1 Pt1 122.6(3) . . ?
C5 N1 C1 119.6(3) . . ?
C6 N2 C7 119.5(3) . . ?
C11 N3 H3 117.3 . . ?
C13 N3 H3 117.3 . . ?
C13 N3 C11 125.4(4) . . ?
C17 N4 Pd1 120.5(3) . . ?
C18 N4 Pd1 120.0(3) . . ?
C18 N4 C17 119.5(3) . . ?
C19 N5 Pt1 118.7(3) . . ?
C23 N5 Pt1 121.2(3) . . ?
C23 N5 C19 119.2(3) . . ?
C24 N6 C25 120.9(4) . . ?
C29 N7 H7 116.9 . . ?
C31 N7 H7 116.9 . . ?
C31 N7 C29 126.2(3) . . ?
C33 N8 Pd1 121.4(3) . . ?
C33 N8 C36 118.6(3) . . ?
C36 N8 Pd1 119.8(3) . . ?
C37 N9 Pt1 118.7(3) . . ?
C41 N9 Pt1 122.1(3) . . ?
C41 N9 C37 119.1(3) . . ?
C42 N10 C43 119.8(3) . . ?
C47 N11 H11 117.1 . . ?
C49 N11 H11 117.1 . . ?
C49 N11 C47 125.7(3) . . ?
C51 N12 Pd1 117.4(3) . . ?
C51 N12 C54 119.6(3) . . ?
C54 N12 Pd1 122.8(3) . . ?
C55 N13 Pt1 117.9(3) . . ?
C59 N13 Pt1 122.4(3) . . ?
C59 N13 C55 119.8(3) . . ?
C60 N14 C61 116.7(3) . . ?
C65 N15 H15 116.1 . . ?
C67 N15 H15 116.1 . . ?
C67 N15 C65 127.7(3) . . ?
C69 N16 Pd1 118.5(3) . . ?
C69 N16 C72 118.8(3) . . ?
C72 N16 Pd1 122.5(3) . . ?
N1 C1 H1 119.4 . . ?
N1 C1 C2 121.3(4) . . ?
C2 C1 H1 119.4 . . ?
C1 C2 H2 120.3 . . ?
C3 C2 C1 119.4(4) . . ?
C3 C2 H2 120.3 . . ?
C2 C3 H3A 120.2 . . ?
C2 C3 C4 119.6(4) . . ?
C4 C3 H3A 120.2 . . ?
C3 C4 C6 118.8(4) . . ?
C5 C4 C3 118.4(4) . . ?
C5 C4 C6 122.8(4) . . ?
N1 C5 C4 121.6(4) . . ?
N1 C5 H5 119.2 . . ?
C4 C5 H5 119.2 . . ?
N2 C6 C4 122.4(4) . . ?
N2 C6 H6 118.8 . . ?
C4 C6 H6 118.8 . . ?
C8 C7 N2 126.3(4) . . ?
C12 C7 N2 114.7(3) . . ?
C12 C7 C8 118.9(4) . . ?
C7 C8 H8 120.2 . . ?
C9 C8 C7 119.6(4) . . ?
C9 C8 H8 120.2 . . ?
C8 C9 H9 119.0 . . ?
C8 C9 C10 121.9(4) . . ?
C10 C9 H9 119.0 . . ?
C9 C10 H10 120.6 . . ?
C9 C10 C11 118.9(4) . . ?
C11 C10 H10 120.6 . . ?
C10 C11 N3 118.5(4) . . ?
C12 C11 N3 121.8(4) . . ?
C12 C11 C10 119.6(4) . . ?
C7 C12 H12 119.5 . . ?
C11 C12 C7 121.0(4) . . ?
C11 C12 H12 119.5 . . ?
O1 C13 N3 124.1(4) . . ?
O1 C13 C14 119.4(4) . . ?
N3 C13 C14 116.4(4) . . ?
C15 C14 C13 125.8(4) . . ?
C15 C14 C18 118.7(4) . . ?
C18 C14 C13 115.4(4) . . ?
C14 C15 H15A 120.6 . . ?
C16 C15 C14 118.7(4) . . ?
C16 C15 H15A 120.6 . . ?
C15 C16 H16 120.2 . . ?
C17 C16 C15 119.6(4) . . ?
C17 C16 H16 120.2 . . ?
N4 C17 C16 121.4(4) . . ?
N4 C17 H17 119.3 . . ?
C16 C17 H17 119.3 . . ?
N4 C18 C14 122.1(4) . . ?
N4 C18 H18 119.0 . . ?
C14 C18 H18 119.0 . . ?
N5 C19 H19 119.2 . . ?
N5 C19 C20 121.5(4) . . ?
C20 C19 H19 119.2 . . ?
C19 C20 H20 120.0 . . ?
C19 C20 C21 120.0(4) . . ?
C21 C20 H20 120.0 . . ?
C20 C21 H21 120.7 . . ?
C20 C21 C22 118.6(4) . . ?
C22 C21 H21 120.7 . . ?
C21 C22 C23 119.1(4) . . ?
C21 C22 C24 120.8(4) . . ?
C23 C22 C24 120.1(4) . . ?
N5 C23 C22 121.5(4) . . ?
N5 C23 H23 119.3 . . ?
C22 C23 H23 119.3 . . ?
N6 C24 C22 121.8(4) . . ?
N6 C24 H24 119.1 . . ?
C22 C24 H24 119.1 . . ?
C26 C25 N6 124.8(4) . . ?
C30 C25 N6 115.3(4) . . ?
C30 C25 C26 119.8(4) . . ?
C25 C26 H26 120.3 . . ?
C27 C26 C25 119.3(4) . . ?
C27 C26 H26 120.3 . . ?
C26 C27 H27 119.5 . . ?
C28 C27 C26 121.0(4) . . ?
C28 C27 H27 119.5 . . ?
C27 C28 H28 120.0 . . ?
C27 C28 C29 119.9(4) . . ?
C29 C28 H28 120.0 . . ?
C28 C29 N7 118.7(4) . . ?
C28 C29 C30 119.4(4) . . ?
C30 C29 N7 121.9(4) . . ?
C25 C30 C29 120.5(4) . . ?
C25 C30 H30 119.8 . . ?
C29 C30 H30 119.8 . . ?
O2 C31 N7 124.8(4) . . ?
O2 C31 C32 120.2(4) . . ?
N7 C31 C32 115.0(3) . . ?
C33 C32 C31 118.6(3) . . ?
C33 C32 C34 118.4(4) . . ?
C34 C32 C31 123.0(4) . . ?
N8 C33 C32 122.7(4) . . ?
N8 C33 H33 118.7 . . ?
C32 C33 H33 118.7 . . ?
C32 C34 H34 120.7 . . ?
C35 C34 C32 118.7(4) . . ?
C35 C34 H34 120.7 . . ?
C34 C35 H35 120.1 . . ?
C36 C35 C34 119.8(4) . . ?
C36 C35 H35 120.1 . . ?
N8 C36 C35 121.8(4) . . ?
N8 C36 H36 119.1 . . ?
C35 C36 H36 119.1 . . ?
N9 C37 H37 119.0 . . ?
N9 C37 C38 121.9(4) . . ?
C38 C37 H37 119.0 . . ?
C37 C38 H38 120.5 . . ?
C39 C38 C37 119.0(4) . . ?
C39 C38 H38 120.5 . . ?
C38 C39 H39 120.2 . . ?
C38 C39 C40 119.6(4) . . ?
C40 C39 H39 120.2 . . ?
C39 C40 C42 119.5(4) . . ?
C41 C40 C39 118.7(4) . . ?
C41 C40 C42 121.7(4) . . ?
N9 C41 C40 121.7(4) . . ?
N9 C41 H41 119.2 . . ?
C40 C41 H41 119.2 . . ?
N10 C42 C40 123.2(4) . . ?
N10 C42 H42 118.4 . . ?
C40 C42 H42 118.4 . . ?
C44 C43 N10 123.7(4) . . ?
C48 C43 N10 116.5(3) . . ?
C48 C43 C44 119.8(4) . . ?
C43 C44 H44 120.3 . . ?
C45 C44 C43 119.3(4) . . ?
C45 C44 H44 120.3 . . ?
C44 C45 H45 119.3 . . ?
C44 C45 C46 121.5(4) . . ?
C46 C45 H45 119.3 . . ?
C45 C46 H46 120.5 . . ?
C47 C46 C45 119.0(4) . . ?
C47 C46 H46 120.5 . . ?
C46 C47 N11 121.5(4) . . ?
C46 C47 C48 120.2(4) . . ?
C48 C47 N11 118.3(3) . . ?
C43 C48 C47 120.1(4) . . ?
C43 C48 H48 119.9 . . ?
C47 C48 H48 119.9 . . ?
O3 C49 N11 124.1(4) . . ?
O3 C49 C50 119.2(4) . . ?
N11 C49 C50 116.7(3) . . ?
C51 C50 C49 124.5(4) . . ?
C51 C50 C52 118.1(4) . . ?
C52 C50 C49 117.4(3) . . ?
N12 C51 C50 122.3(4) . . ?
N12 C51 H51 118.9 . . ?
C50 C51 H51 118.9 . . ?
C50 C52 H52 120.4 . . ?
C53 C52 C50 119.2(4) . . ?
C53 C52 H52 120.4 . . ?
C52 C53 H53 120.0 . . ?
C52 C53 C54 120.0(4) . . ?
C54 C53 H53 120.0 . . ?
N12 C54 C53 120.9(4) . . ?
N12 C54 H54 119.5 . . ?
C53 C54 H54 119.5 . . ?
N13 C55 H55 119.2 . . ?
N13 C55 C56 121.6(4) . . ?
C56 C55 H55 119.2 . . ?
C55 C56 H56 120.6 . . ?
C57 C56 C55 118.7(4) . . ?
C57 C56 H56 120.6 . . ?
C56 C57 H57 120.0 . . ?
C56 C57 C58 120.0(4) . . ?
C58 C57 H57 120.0 . . ?
C57 C58 C59 118.5(4) . . ?
C57 C58 C60 118.2(4) . . ?
C59 C58 C60 123.2(4) . . ?
N13 C59 C58 121.4(4) . . ?
N13 C59 H59 119.3 . . ?
C58 C59 H59 119.3 . . ?
N14 C60 C58 123.3(4) . . ?
N14 C60 H60 118.3 . . ?
C58 C60 H60 118.3 . . ?
C62 C61 N14 123.1(3) . . ?
C62 C61 C66 119.5(4) . . ?
C66 C61 N14 117.4(3) . . ?
C61 C62 H62 120.1 . . ?
C63 C62 C61 119.7(4) . . ?
C63 C62 H62 120.1 . . ?
C62 C63 H63 119.1 . . ?
C62 C63 C64 121.8(4) . . ?
C64 C63 H63 119.1 . . ?
C63 C64 H64 120.6 . . ?
C63 C64 C65 118.8(4) . . ?
C65 C64 H64 120.6 . . ?
C64 C65 N15 124.2(4) . . ?
C64 C65 C66 119.8(4) . . ?
C66 C65 N15 116.0(3) . . ?
C61 C66 C65 120.3(4) . . ?
C61 C66 H66 119.8 . . ?
C65 C66 H66 119.8 . . ?
O4 C67 N15 124.7(4) . . ?
O4 C67 C68 120.1(3) . . ?
N15 C67 C68 115.1(3) . . ?
C69 C68 C67 123.5(3) . . ?
C69 C68 C70 118.8(4) . . ?
C70 C68 C67 117.8(4) . . ?
N16 C69 C68 122.5(4) . . ?
N16 C69 H69 118.8 . . ?
C68 C69 H69 118.8 . . ?
C68 C70 H70 120.7 . . ?
C71 C70 C68 118.6(4) . . ?
C71 C70 H70 120.7 . . ?
C70 C71 H71 120.1 . . ?
C70 C71 C72 119.9(4) . . ?
C72 C71 H71 120.1 . . ?
N16 C72 C71 121.5(4) . . ?
N16 C72 H72 119.3 . . ?
C71 C72 H72 119.3 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
S1 C82 H82A 109.5 . . ?
S1 C82 H82B 109.5 . . ?
S1 C82 H82C 109.5 . . ?
O73 S1 C82 119.6(7) . . ?
O73 S1 C74 114.1(8) . . ?
C82 S1 C74 94.8(9) . . ?
S1 C74 H74A 109.5 . . ?
S1 C74 H74B 109.5 . . ?
S1 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
S1A C83 H83A 109.5 . . ?
S1A C83 H83B 109.5 . . ?
S1A C83 H83C 109.5 . . ?
O73A S1A C83 108.9(7) . . ?
O73A S1A C81 113.5(9) . . ?
C83 S1A C81 104.9(8) . . ?
S1A C81 H81A 109.5 . . ?
S1A C81 H81B 109.5 . . ?
S1A C81 H81C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
S5 C77 H77A 109.5 . . ?
S5 C77 H77B 109.5 . . ?
S5 C77 H77C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
S5 C78 H78A 109.5 . . ?
S5 C78 H78B 109.5 . . ?
S5 C78 H78C 109.5 . . ?
C78 S5 C77 96.3(3) . . ?
O8 S5 C77 107.2(4) . . ?
O8 S5 C78 105.4(4) . . ?
H77D C77A H77E 109.5 . . ?
H77D C77A H77F 109.5 . . ?
H77E C77A H77F 109.5 . . ?
S5A C77A H77D 109.5 . . ?
S5A C77A H77E 109.5 . . ?
S5A C77A H77F 109.5 . . ?
H78D C78A H78E 109.5 . . ?
H78D C78A H78F 109.5 . . ?
H78E C78A H78F 109.5 . . ?
S5A C78A H78D 109.5 . . ?
S5A C78A H78E 109.5 . . ?
S5A C78A H78F 109.5 . . ?
C78A S5A C77A 96.9(14) . . ?
O8A S5A C77A 86(2) . . ?
O8A S5A C78A 127(2) . . ?
O9 S7 C79 106.3(2) . . ?
O9 S7 C80 105.1(2) . . ?
C80 S7 C79 97.4(2) . . ?
S7 C79 H79A 109.5 . . ?
S7 C79 H79B 109.5 . . ?
S7 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
S7 C80 H80A 109.5 . . ?
S7 C80 H80B 109.5 . . ?
S7 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
F1 B1 F4 109.2(4) . . ?
F2 B1 F1 109.0(5) . . ?
F2 B1 F3 110.1(4) . . ?
F2 B1 F4 110.4(4) . . ?
F3 B1 F1 109.4(4) . . ?
F3 B1 F4 108.7(5) . . ?
F5 B2 F6 110.4(4) . . ?
F5 B2 F8 110.7(3) . . ?
F5 B2 F9 106.7(3) . . ?
F5 B2 F7 89.2(15) . . ?
F5 B2 F10 125.9(13) . . ?
F8 B2 F6 109.6(3) . . ?
F8 B2 F9 110.5(4) . . ?
F9 B2 F6 108.8(3) . . ?
F7 B2 F6 98.0(15) . . ?
F10 B2 F6 121.6(12) . . ?
F10 B2 F7 97(2) . . ?
F16 B4 F17 108.9(3) . . ?
F16 B4 F18 110.2(4) . . ?
F16 B4 F19 111.5(4) . . ?
F18 B4 F17 110.0(4) . . ?
F18 B4 F19 107.0(3) . . ?
F19 B4 F17 109.3(3) . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
S3 C75 H75A 109.5 . . ?
S3 C75 H75B 109.5 . . ?
S3 C75 H75C 109.5 . . ?
O76 S3 C75 106.8(6) . . ?
O76 S3 C73 106.2(4) . . ?
C73 S3 C75 95.0(4) . . ?
S3 C73 H73A 109.5 . . ?
S3 C73 H73B 109.5 . . ?
S3 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
H75D C75A H75E 109.5 . . ?
H75D C75A H75F 109.5 . . ?
H75E C75A H75F 109.5 . . ?
S3A C75A H75D 109.5 . . ?
S3A C75A H75E 109.5 . . ?
S3A C75A H75F 109.5 . . ?
O76A S3A C75A 102.0(11) . . ?
O76A S3A C6A 106.4(10) . . ?
C6A S3A C75A 97.6(8) . . ?
S3A C6A H6AA 109.5 . . ?
S3A C6A H6AB 109.5 . . ?
S3A C6A H6AC 109.5 . . ?
H6AA C6A H6AB 109.5 . . ?
H6AA C6A H6AC 109.5 . . ?
H6AB C6A H6AC 109.5 . . ?
F20 B3 F21 103.2(14) . . ?
F22 B3 F20 122(2) . . ?
F22 B3 F21 103.7(15) . . ?
F22 B3 F23 108.4(9) . . ?
F23 B3 F20 112.1(11) . . ?
F23 B3 F21 105.4(17) . . ?
F23A B3A F20A 113.7(13) . . ?
F23A B3A F22A 113.4(11) . . ?
F23A B3A F21A 110.0(19) . . ?
F20A B3A F21A 109.6(17) . . ?
F22A B3A F20A 99.6(18) . . ?
F22A B3A F21A 110.1(16) . . ?

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 N1 C1 C2 -177.7(3) . . . . ?
Pt1 N1 C5 C4 177.2(3) . . . . ?
Pt1 N5 C19 C20 166.2(4) . . . . ?
Pt1 N5 C23 C22 -166.4(3) . . . . ?
Pt1 N9 C37 C38 -177.6(4) . . . . ?
Pt1 N9 C41 C40 176.9(3) . . . . ?
Pt1 N13 C55 C56 -177.9(3) . . . . ?
Pt1 N13 C59 C58 178.7(3) . . . . ?
Pd1 N4 C17 C16 -179.6(3) . . . . ?
Pd1 N4 C18 C14 179.0(3) . . . . ?
Pd1 N8 C33 C32 174.7(3) . . . . ?
Pd1 N8 C36 C35 -176.2(3) . . . . ?
Pd1 N12 C51 C50 -174.8(3) . . . . ?
Pd1 N12 C54 C53 175.8(3) . . . . ?
Pd1 N16 C69 C68 -173.7(3) . . . . ?
Pd1 N16 C72 C71 174.5(3) . . . . ?
O1 C13 C14 C15 -154.0(4) . . . . ?
O1 C13 C14 C18 24.0(6) . . . . ?
O2 C31 C32 C33 -37.3(6) . . . . ?
O2 C31 C32 C34 141.0(5) . . . . ?
O3 C49 C50 C51 -161.4(5) . . . . ?
O3 C49 C50 C52 17.1(7) . . . . ?
O4 C67 C68 C69 161.1(4) . . . . ?
O4 C67 C68 C70 -18.9(6) . . . . ?
N1 C1 C2 C3 -0.1(7) . . . . ?
N2 C7 C8 C9 -176.2(4) . . . . ?
N2 C7 C12 C11 178.7(4) . . . . ?
N3 C11 C12 C7 177.9(4) . . . . ?
N3 C13 C14 C15 24.5(6) . . . . ?
N3 C13 C14 C18 -157.6(4) . . . . ?
N5 C19 C20 C21 0.7(8) . . . . ?
N6 C25 C26 C27 179.6(4) . . . . ?
N6 C25 C30 C29 179.6(4) . . . . ?
N7 C29 C30 C25 -179.0(4) . . . . ?
N7 C31 C32 C33 143.4(4) . . . . ?
N7 C31 C32 C34 -38.2(6) . . . . ?
N9 C37 C38 C39 1.5(8) . . . . ?
N10 C43 C44 C45 175.3(4) . . . . ?
N10 C43 C48 C47 -176.9(4) . . . . ?
N11 C47 C48 C43 179.5(4) . . . . ?
N11 C49 C50 C51 16.9(7) . . . . ?
N11 C49 C50 C52 -164.6(4) . . . . ?
N13 C55 C56 C57 -1.0(7) . . . . ?
N14 C61 C62 C63 -179.5(4) . . . . ?
N14 C61 C66 C65 -179.8(3) . . . . ?
N15 C65 C66 C61 179.2(4) . . . . ?
N15 C67 C68 C69 -20.4(6) . . . . ?
N15 C67 C68 C70 159.5(4) . . . . ?
C1 N1 C5 C4 1.8(6) . . . . ?
C1 C2 C3 C4 2.5(7) . . . . ?
C2 C3 C4 C5 -2.7(7) . . . . ?
C2 C3 C4 C6 174.8(4) . . . . ?
C3 C4 C5 N1 0.5(6) . . . . ?
C3 C4 C6 N2 -167.5(4) . . . . ?
C5 N1 C1 C2 -2.0(6) . . . . ?
C5 C4 C6 N2 9.8(6) . . . . ?
C6 N2 C7 C8 -1.2(6) . . . . ?
C6 N2 C7 C12 -179.2(4) . . . . ?
C6 C4 C5 N1 -176.8(4) . . . . ?
C7 N2 C6 C4 176.3(4) . . . . ?
C7 C8 C9 C10 -2.1(7) . . . . ?
C8 C7 C12 C11 0.6(6) . . . . ?
C8 C9 C10 C11 0.4(7) . . . . ?
C9 C10 C11 N3 -178.3(4) . . . . ?
C9 C10 C11 C12 1.8(6) . . . . ?
C10 C11 C12 C7 -2.3(6) . . . . ?
C11 N3 C13 O1 -0.1(7) . . . . ?
C11 N3 C13 C14 -178.5(4) . . . . ?
C12 C7 C8 C9 1.6(6) . . . . ?
C13 N3 C11 C10 156.3(4) . . . . ?
C13 N3 C11 C12 -23.8(6) . . . . ?
C13 C14 C15 C16 176.5(4) . . . . ?
C13 C14 C18 N4 -177.5(4) . . . . ?
C14 C15 C16 C17 0.9(6) . . . . ?
C15 C14 C18 N4 0.6(6) . . . . ?
C15 C16 C17 N4 0.4(6) . . . . ?
C17 N4 C18 C14 0.6(6) . . . . ?
C18 N4 C17 C16 -1.1(6) . . . . ?
C18 C14 C15 C16 -1.3(6) . . . . ?
C19 N5 C23 C22 2.6(6) . . . . ?
C19 C20 C21 C22 2.1(8) . . . . ?
C20 C21 C22 C23 -2.5(7) . . . . ?
C20 C21 C22 C24 -179.8(5) . . . . ?
C21 C22 C23 N5 0.2(6) . . . . ?
C21 C22 C24 N6 -164.6(5) . . . . ?
C23 N5 C19 C20 -3.1(7) . . . . ?
C23 C22 C24 N6 18.1(6) . . . . ?
C24 N6 C25 C26 -19.8(7) . . . . ?
C24 N6 C25 C30 161.1(4) . . . . ?
C24 C22 C23 N5 177.5(4) . . . . ?
C25 N6 C24 C22 -179.1(4) . . . . ?
C25 C26 C27 C28 1.7(7) . . . . ?
C26 C25 C30 C29 0.5(7) . . . . ?
C26 C27 C28 C29 -1.2(7) . . . . ?
C27 C28 C29 N7 179.4(4) . . . . ?
C27 C28 C29 C30 0.3(7) . . . . ?
C28 C29 C30 C25 0.1(6) . . . . ?
C29 N7 C31 O2 -1.3(7) . . . . ?
C29 N7 C31 C32 177.9(4) . . . . ?
C30 C25 C26 C27 -1.3(7) . . . . ?
C31 N7 C29 C28 -148.6(4) . . . . ?
C31 N7 C29 C30 30.5(6) . . . . ?
C31 C32 C33 N8 179.9(4) . . . . ?
C31 C32 C34 C35 -179.2(4) . . . . ?
C32 C34 C35 C36 -0.4(7) . . . . ?
C33 N8 C36 C35 -0.6(6) . . . . ?
C33 C32 C34 C35 -0.9(6) . . . . ?
C34 C32 C33 N8 1.5(6) . . . . ?
C34 C35 C36 N8 1.2(7) . . . . ?
C36 N8 C33 C32 -0.8(6) . . . . ?
C37 N9 C41 C40 -0.9(6) . . . . ?
C37 C38 C39 C40 -2.9(8) . . . . ?
C38 C39 C40 C41 2.3(7) . . . . ?
C38 C39 C40 C42 -174.8(5) . . . . ?
C39 C40 C41 N9 -0.4(6) . . . . ?
C39 C40 C42 N10 154.8(5) . . . . ?
C41 N9 C37 C38 0.4(6) . . . . ?
C41 C40 C42 N10 -22.2(7) . . . . ?
C42 N10 C43 C44 8.3(6) . . . . ?
C42 N10 C43 C48 -174.1(4) . . . . ?
C42 C40 C41 N9 176.6(4) . . . . ?
C43 N10 C42 C40 -173.9(4) . . . . ?
C43 C44 C45 C46 1.1(7) . . . . ?
C44 C43 C48 C47 0.9(6) . . . . ?
C44 C45 C46 C47 1.6(7) . . . . ?
C45 C46 C47 N11 179.4(4) . . . . ?
C45 C46 C47 C48 -3.0(7) . . . . ?
C46 C47 C48 C43 1.8(7) . . . . ?
C47 N11 C49 O3 -0.9(8) . . . . ?
C47 N11 C49 C50 -179.1(4) . . . . ?
C48 C43 C44 C45 -2.3(6) . . . . ?
C49 N11 C47 C46 -18.2(7) . . . . ?
C49 N11 C47 C48 164.2(4) . . . . ?
C49 C50 C51 N12 177.6(4) . . . . ?
C49 C50 C52 C53 -178.4(4) . . . . ?
C50 C52 C53 C54 1.0(7) . . . . ?
C51 N12 C54 C53 0.9(6) . . . . ?
C51 C50 C52 C53 0.2(7) . . . . ?
C52 C50 C51 N12 -0.9(6) . . . . ?
C52 C53 C54 N12 -1.6(7) . . . . ?
C54 N12 C51 C50 0.4(6) . . . . ?
C55 N13 C59 C58 -0.7(6) . . . . ?
C55 C56 C57 C58 -0.4(7) . . . . ?
C56 C57 C58 C59 1.2(6) . . . . ?
C56 C57 C58 C60 -177.3(4) . . . . ?
C57 C58 C59 N13 -0.7(6) . . . . ?
C57 C58 C60 N14 166.9(4) . . . . ?
C59 N13 C55 C56 1.6(6) . . . . ?
C59 C58 C60 N14 -11.6(6) . . . . ?
C60 N14 C61 C62 36.1(5) . . . . ?
C60 N14 C61 C66 -145.9(4) . . . . ?
C60 C58 C59 N13 177.8(4) . . . . ?
C61 N14 C60 C58 -175.9(3) . . . . ?
C61 C62 C63 C64 -1.2(7) . . . . ?
C62 C61 C66 C65 -1.8(6) . . . . ?
C62 C63 C64 C65 -0.9(7) . . . . ?
C63 C64 C65 N15 -177.8(4) . . . . ?
C63 C64 C65 C66 1.6(6) . . . . ?
C64 C65 C66 C61 -0.3(6) . . . . ?
C65 N15 C67 O4 -0.3(7) . . . . ?
C65 N15 C67 C68 -178.7(4) . . . . ?
C66 C61 C62 C63 2.6(6) . . . . ?
C67 N15 C65 C64 -7.5(7) . . . . ?
C67 N15 C65 C66 173.1(4) . . . . ?
C67 C68 C69 N16 178.7(3) . . . . ?
C67 C68 C70 C71 179.7(4) . . . . ?
C68 C70 C71 C72 1.3(6) . . . . ?
C69 N16 C72 C71 -1.0(6) . . . . ?
C69 C68 C70 C71 -0.3(6) . . . . ?
C70 C68 C69 N16 -1.3(6) . . . . ?
C70 C71 C72 N16 -0.6(7) . . . . ?
C72 N16 C69 C68 1.9(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.982
_oxdiff_exptl_absorpt_empirical_full_min 0.569
####################################################################### 
# 
# 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_3b_hage108
_database_code_depnum_ccdc_archive 'CCDC 2366830'
loop_
_audit_author_name
_audit_author_address
'Tilo Soehnel'
;University of Auckland
New Zealand
;
_audit_update_record             
;
2024-07-01 deposited with the CCDC.	2024-08-30 downloaded from the CCDC.
;
_audit_creation_date             2024-07-01
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.01.12 svn.r2f8d729c for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C72 H56 N16 O4 Pd Pt, 4[BF4], 1[H2O]'
_chemical_formula_sum            'C72 H58 B4 F16 N16 O5 Pd Pt'
_chemical_formula_weight         1876.08
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0000 0.0000 '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 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt 0.0000 0.0000 '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      tetragonal
_space_group_IT_number           85
_space_group_name_H-M_alt        'P 4/n'
_space_group_name_Hall           '-P 4a'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y+1/2, x, z'
'-x+1/2, -y+1/2, z'
'y, -x+1/2, z'
'-x, -y, -z'
'y-1/2, -x, -z'
'x-1/2, y-1/2, -z'
'-y, x-1/2, -z'

_cell_length_a                   15.8500(2)
_cell_length_b                   15.8500(2)
_cell_length_c                   17.7400(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4456.69(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3460
_cell_measurement_temperature    298
_cell_measurement_theta_max      0.845
_cell_measurement_theta_min      0.076
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.000
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.398
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             630
_exptl_crystal_recrystallization_method powder
_exptl_crystal_size_max          0.001
_exptl_crystal_size_mid          0.001
_exptl_crystal_size_min          0.001
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.2752
_diffrn_reflns_av_unetI/netI     0.1535
_diffrn_reflns_Laue_measured_fraction_full 0.907
_diffrn_reflns_Laue_measured_fraction_max 0.907
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            36238
_diffrn_reflns_point_group_measured_fraction_full 0.907
_diffrn_reflns_point_group_measured_fraction_max 0.907
_diffrn_reflns_theta_full        0.845
_diffrn_reflns_theta_max         0.845
_diffrn_reflns_theta_min         0.076
_diffrn_ambient_temperature      298
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.907
_diffrn_measured_fraction_theta_max 0.907
_diffrn_measurement_device_type  'MicroED - Techni G2 F20'
_diffrn_measurement_method       ?
_diffrn_radiation_type           electron
_diffrn_radiation_wavelength     0.0251
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2047
_reflns_number_total             3460
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.693
_refine_diff_density_min         -0.294
_refine_diff_density_rms         0.103
_refine_ls_extinction_coef       2157(25)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.852
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     215
_refine_ls_number_reflns         3460
_refine_ls_number_restraints     288
_refine_ls_R_factor_all          0.2675
_refine_ls_R_factor_gt           0.2183
_refine_ls_restrained_S_all      1.863
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4980
_refine_ls_wR_factor_ref         0.5185
_refine_special_details          'SQUEEZE,Electron diffraction'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2. Uiso/Uaniso restraints and constraints
Pt1 \\sim Pd1 \\sim O1 \\sim N1 \\sim N2 \\sim N3 \\sim N3 \\sim N4 \\sim N4
\\sim C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim C7 \\sim C8 \\sim
C9 \\sim C10 \\sim C11 \\sim C12 \\sim C13 \\sim C14 \\sim C15 \\sim C16 \\sim
C17 \\sim C18: within 2A with sigma of 0.02 and sigma for terminal atoms of
0.01 within 2A
Uanis(Pt1) \\sim Ueq, Uanis(Pd1) \\sim Ueq, Uanis(N4) \\sim Ueq, Uanis(C1)
\\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C4) \\sim Ueq,
Uanis(C5) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C8) \\sim
Ueq, Uanis(C9) \\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(C11) \\sim Ueq,
Uanis(C12) \\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(C14) \\sim Ueq, Uanis(C15)
\\sim Ueq, Uanis(C16) \\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(C18) \\sim Ueq,
Uanis(N4) \\sim Ueq, Uanis(N3) \\sim Ueq, Uanis(O1) \\sim Ueq: with sigma of
0.02 and sigma for terminal atoms of 0.01
3.a Aromatic/amide H refined with riding coordinates:
 N4(H4), C1(H1), C2(H2), C3(H3), C5(H5), C8(H8), C9(H9), C10(H10), C12(H12),
 C13(H13), C15(H15), C16(H16), C17(H17), C18(H18)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.250000 0.250000 0.4746(4) 0.094(2) Uani 1 4 d S TU P . .
Pd1 Pd 0.250000 0.250000 -0.0607(5) 0.074(3) Uani 1 4 d S TU P . .
O1 O 0.0809(8) 0.6651(9) 0.0172(13) 0.089(4) Uani 1 1 d . U . . .
N1 N 0.1789(6) 0.3612(7) -0.0628(11) 0.076(4) Uani 1 1 d . U . . .
N2 N 0.2368(7) 0.3791(7) 0.4753(13) 0.083(4) Uani 1 1 d . U . . .
N3 N 0.1605(6) 0.6317(7) 0.3372(12) 0.069(4) Uani 1 1 d . U . . .
N4 N 0.1425(5) 0.5483(6) 0.0532(10) 0.064(3) Uani 1 1 d . U . . .
H4 H 0.169611 0.527658 0.090900 0.076 Uiso 1 1 calc R U . . .
C1 C 0.1215(6) 0.3757(7) -0.1164(12) 0.071(4) Uani 1 1 d . U . . .
H1 H 0.112256 0.335354 -0.153585 0.085 Uiso 1 1 calc R U . . .
C2 C 0.0742(7) 0.4519(6) -0.1175(11) 0.071(4) Uani 1 1 d . U . . .
H2 H 0.038023 0.460745 -0.158026 0.085 Uiso 1 1 calc R U . . .
C3 C 0.0779(6) 0.5106(6) -0.0659(11) 0.066(4) Uani 1 1 d . U . . .
H3 H 0.046245 0.559868 -0.068896 0.079 Uiso 1 1 calc R U . . .
C4 C 0.1325(7) 0.4943(8) -0.0057(12) 0.072(4) Uani 1 1 d . U . . .
C5 C 0.1838(8) 0.4137(8) -0.0076(13) 0.075(4) Uani 1 1 d . U . . .
H5 H 0.219848 0.401708 0.032341 0.090 Uiso 1 1 calc R U . . .
C6 C 0.1174(7) 0.6271(8) 0.0620(13) 0.070(3) Uani 1 1 d . U . . .
C7 C 0.1252(7) 0.6713(6) 0.1316(12) 0.064(4) Uani 1 1 d . U . . .
C8 C 0.1343(6) 0.7600(7) 0.1361(11) 0.065(4) Uani 1 1 d . U . . .
H8 H 0.137374 0.789279 0.090738 0.077 Uiso 1 1 calc R U . . .
C9 C 0.1390(7) 0.8076(5) 0.2021(11) 0.062(4) Uani 1 1 d . U . . .
H9 H 0.136759 0.866202 0.201540 0.074 Uiso 1 1 calc R U . . .
C10 C 0.1471(7) 0.7635(9) 0.2670(12) 0.075(4) Uani 1 1 d . U . . .
H10 H 0.152002 0.793229 0.312018 0.090 Uiso 1 1 calc R U . . .
C11 C 0.1486(7) 0.6698(8) 0.2696(13) 0.065(4) Uani 1 1 d . U . . .
C12 C 0.1281(9) 0.6307(9) 0.2053(14) 0.075(4) Uani 1 1 d . U . . .
H12 H 0.114699 0.573610 0.207730 0.090 Uiso 1 1 calc R U . . .
C13 C 0.1829(7) 0.5558(8) 0.3443(13) 0.075(4) Uani 1 1 d . U . . .
H13 H 0.190464 0.525136 0.300131 0.090 Uiso 1 1 calc R U . . .
C14 C 0.1977(8) 0.5122(8) 0.4134(14) 0.079(4) Uani 1 1 d . U . . .
C15 C 0.2188(11) 0.5573(10) 0.4855(16) 0.095(5) Uani 1 1 d . U . . .
H15 H 0.213577 0.615517 0.490082 0.113 Uiso 1 1 calc R U . . .
C16 C 0.2466(11) 0.5071(11) 0.5450(16) 0.104(5) Uani 1 1 d . U . . .
H16 H 0.261769 0.533087 0.590050 0.124 Uiso 1 1 calc R U . . .
C17 C 0.2522(9) 0.4248(9) 0.5401(15) 0.088(5) Uani 1 1 d . U . . .
H17 H 0.267727 0.395208 0.583140 0.106 Uiso 1 1 calc R U . . .
C18 C 0.2190(6) 0.4279(6) 0.4084(12) 0.069(4) Uani 1 1 d . U . . .
H18 H 0.222049 0.402237 0.361339 0.083 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
Pt1 N2 2.057(12) . ?
Pt1 N2 2.057(12) 4 ?
Pt1 N2 2.057(12) 2 ?
Pt1 N2 2.057(12) 3 ?
Pd1 N1 2.093(10) 4 ?
Pd1 N1 2.093(10) 2 ?
Pd1 N1 2.093(10) . ?
Pd1 N1 2.093(10) 3 ?
O1 C6 1.15(2) . ?
N1 C1 1.34(2) . ?
N1 C5 1.29(3) . ?
N2 C17 1.38(3) . ?
N2 C18 1.44(3) . ?
N3 C11 1.35(3) . ?
N3 C13 1.261(17) . ?
N4 H4 0.8600 . ?
N4 C4 1.36(2) . ?
N4 C6 1.320(16) . ?
C1 H1 0.9300 . ?
C1 C2 1.421(14) . ?
C2 H2 0.9300 . ?
C2 C3 1.31(2) . ?
C3 H3 0.9300 . ?
C3 C4 1.40(3) . ?
C4 C5 1.515(17) . ?
C5 H5 0.9300 . ?
C6 C7 1.43(3) . ?
C7 C8 1.416(15) . ?
C7 C12 1.46(3) . ?
C8 H8 0.9300 . ?
C8 C9 1.40(2) . ?
C9 H9 0.9300 . ?
C9 C10 1.35(3) . ?
C10 H10 0.9300 . ?
C10 C11 1.487(19) . ?
C11 C12 1.34(3) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C13 C14 1.43(3) . ?
C14 C15 1.50(3) . ?
C14 C18 1.381(17) . ?
C15 H15 0.9300 . ?
C15 C16 1.39(3) . ?
C16 H16 0.9300 . ?
C16 C17 1.31(2) . ?
C17 H17 0.9300 . ?
C18 H18 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
N2 Pt1 N2 89.996(13) . 4 ?
N2 Pt1 N2 89.999(11) . 2 ?
N2 Pt1 N2 179.2(13) 4 2 ?
N2 Pt1 N2 179.2(13) . 3 ?
N2 Pt1 N2 89.997(10) 4 3 ?
N2 Pt1 N2 89.997(13) 2 3 ?
N1 Pd1 N1 177.9(12) 2 4 ?
N1 Pd1 N1 89.98(2) 2 3 ?
N1 Pd1 N1 177.9(12) . 3 ?
N1 Pd1 N1 89.98(2) 4 3 ?
N1 Pd1 N1 89.98(2) 4 . ?
N1 Pd1 N1 89.98(2) 2 . ?
C1 N1 Pd1 121.6(12) . . ?
C5 N1 Pd1 119.9(14) . . ?
C5 N1 C1 118.1(12) . . ?
C17 N2 Pt1 120.7(15) . . ?
C17 N2 C18 115.9(13) . . ?
C18 N2 Pt1 123.2(14) . . ?
C13 N3 C11 123.6(19) . . ?
C4 N4 H4 114.7 . . ?
C6 N4 H4 114.7 . . ?
C6 N4 C4 130.7(16) . . ?
N1 C1 H1 119.5 . . ?
N1 C1 C2 121.0(15) . . ?
C2 C1 H1 119.5 . . ?
C1 C2 H2 117.6 . . ?
C3 C2 C1 124.9(16) . . ?
C3 C2 H2 117.6 . . ?
C2 C3 H3 122.2 . . ?
C2 C3 C4 115.6(11) . . ?
C4 C3 H3 122.2 . . ?
N4 C4 C3 122.9(11) . . ?
N4 C4 C5 119.1(16) . . ?
C3 C4 C5 118.0(16) . . ?
N1 C5 C4 122.0(18) . . ?
N1 C5 H5 119.0 . . ?
C4 C5 H5 119.0 . . ?
O1 C6 N4 124(2) . . ?
O1 C6 C7 112.6(14) . . ?
N4 C6 C7 122.8(17) . . ?
C6 C7 C12 124.2(13) . . ?
C8 C7 C6 123.0(17) . . ?
C8 C7 C12 112.7(17) . . ?
C7 C8 H8 117.0 . . ?
C9 C8 C7 126.1(17) . . ?
C9 C8 H8 117.0 . . ?
C8 C9 H9 121.9 . . ?
C10 C9 C8 116.2(11) . . ?
C10 C9 H9 121.9 . . ?
C9 C10 H10 118.5 . . ?
C9 C10 C11 123.0(18) . . ?
C11 C10 H10 118.5 . . ?
N3 C11 C10 118.4(18) . . ?
C12 C11 N3 125.6(14) . . ?
C12 C11 C10 115.6(18) . . ?
C7 C12 H12 117.7 . . ?
C11 C12 C7 124.6(15) . . ?
C11 C12 H12 117.7 . . ?
N3 C13 H13 116.7 . . ?
N3 C13 C14 127(2) . . ?
C14 C13 H13 116.7 . . ?
C13 C14 C15 122.5(14) . . ?
C18 C14 C13 117.0(19) . . ?
C18 C14 C15 117.4(18) . . ?
C14 C15 H15 121.8 . . ?
C16 C15 C14 116.4(16) . . ?
C16 C15 H15 121.8 . . ?
C15 C16 H16 118.7 . . ?
C17 C16 C15 123(2) . . ?
C17 C16 H16 118.7 . . ?
N2 C17 H17 117.7 . . ?
C16 C17 N2 125(2) . . ?
C16 C17 H17 117.7 . . ?
N2 C18 H18 119.6 . . ?
C14 C18 N2 120.9(19) . . ?
C14 C18 H18 119.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pt1 N2 C17 C16 178.9(13) . . . . ?
Pt1 N2 C18 C14 169.8(9) . . . . ?
Pd1 N1 C1 C2 -179.4(10) . . . . ?
Pd1 N1 C5 C4 -178.9(9) . . . . ?
O1 C6 C7 C8 -34.2(18) . . . . ?
O1 C6 C7 C12 148.2(14) . . . . ?
N1 C1 C2 C3 -5(2) . . . . ?
N3 C11 C12 C7 -172.5(11) . . . . ?
N3 C13 C14 C15 -23(2) . . . . ?
N3 C13 C14 C18 177.8(12) . . . . ?
N4 C4 C5 N1 -178.0(13) . . . . ?
N4 C6 C7 C8 151.7(12) . . . . ?
N4 C6 C7 C12 -25.9(19) . . . . ?
C1 N1 C5 C4 -6(2) . . . . ?
C1 C2 C3 C4 -1(2) . . . . ?
C2 C3 C4 N4 -178.9(13) . . . . ?
C2 C3 C4 C5 2.3(19) . . . . ?
C3 C4 C5 N1 1(2) . . . . ?
C4 N4 C6 O1 -1(3) . . . . ?
C4 N4 C6 C7 172.6(13) . . . . ?
C5 N1 C1 C2 8(2) . . . . ?
C6 N4 C4 C3 -12(2) . . . . ?
C6 N4 C4 C5 167.0(13) . . . . ?
C6 C7 C8 C9 177.4(10) . . . . ?
C6 C7 C12 C11 169.0(12) . . . . ?
C7 C8 C9 C10 9.5(16) . . . . ?
C8 C7 C12 C11 -8.8(17) . . . . ?
C8 C9 C10 C11 -1.7(16) . . . . ?
C9 C10 C11 N3 177.3(11) . . . . ?
C9 C10 C11 C12 -10.2(18) . . . . ?
C10 C11 C12 C7 15.6(19) . . . . ?
C11 N3 C13 C14 179.0(12) . . . . ?
C12 C7 C8 C9 -4.8(15) . . . . ?
C13 N3 C11 C10 -162.3(11) . . . . ?
C13 N3 C11 C12 26(2) . . . . ?
C13 C14 C15 C16 -168.7(16) . . . . ?
C13 C14 C18 N2 178.8(10) . . . . ?
C14 C15 C16 C17 -2(3) . . . . ?
C15 C14 C18 N2 18.2(19) . . . . ?
C15 C16 C17 N2 4(3) . . . . ?
C17 N2 C18 C14 -16.0(17) . . . . ?
C18 N2 C17 C16 4(2) . . . . ?
C18 C14 C15 C16 -9(2) . . . . ?

_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 -0.927 -0.814 0.500 1705.3 261.6 '8 BF4'
2 0.250 0.750 0.500 26.1 4.3 '1 water'
3 0.250 0.750 0.000 10.0 0.0 ?
4 0.750 0.250 0.500 26.1 4.3 '1 water'
5 0.750 0.250 0.000 10.0 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'
####################################################################### 
# 
# 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_HAGE-179
_database_code_depnum_ccdc_archive 'CCDC 2366829'
loop_
_audit_author_name
_audit_author_address
'Tilo Soehnel'
;University of Auckland
New Zealand
;
_audit_update_record             
;
2024-07-01 deposited with the CCDC.	2024-08-30 downloaded from the CCDC.
;
_audit_creation_date             2024-06-30
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.01.12 svn.r2f8d729c for OlexSys, GUI svn.r6928)
;
_chemical_formula_moiety         
'C72 H56 Cl2 N16 O4 Pd Ru, 4(C4 H7 O2), 4(C3 H7 N O), 4[BF4]'
_chemical_formula_sum            'C100 H112 B4 Cl2 F16 N20 O16 Pd1 Ru1'
_chemical_formula_weight         2475.786
_chemical_oxdiff_formula         C72H56B2Cl2F8N18O4PdRu
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 0.01788 0.00908 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)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
Cl 0.36457 0.70364 11.46040 7.19640 6.25560 1.64550 0.01040 1.16620 18.51940
47.77840 -9.55740 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
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)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
N 0.03110 0.01806 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)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
O 0.04960 0.03234 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)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
Pd 0.14122 3.94099 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)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
Ru 0.07671 3.30287 19.26740 12.91820 4.86337 1.56756 0.80852 8.43467 24.79970
94.29280 5.37874 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'

_space_group_crystal_system      tetragonal
_space_group_IT_number           130
_space_group_name_H-M_alt        'P 4/n c c'
_space_group_name_Hall           '-P 4a 2ac'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -y+1/2,x,z
3 y,-x+1/2,z
4 x+1/2,-y,-z+1/2
5 -x,y+1/2,-z+1/2
6 -x+1/2,-y+1/2,z
7 y+1/2,x+1/2,-z+1/2
8 -y,-x,-z+1/2
9 -x,-y,-z
10 y-1/2,-x,-z
11 -y,x-1/2,-z
12 -x-1/2,y,z-1/2
13 x,-y-1/2,z-1/2
14 x-1/2,y-1/2,-z
15 -y-1/2,-x-1/2,z-1/2
16 y,x,z-1/2

_symmetry_Int_Tables_number      130
_cell_length_a                   18.90303(5)
_cell_length_b                   18.90303(5)
_cell_length_c                   32.38790(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     11572.99(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    177767
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      72.1830
_cell_measurement_theta_min      2.7350
_exptl_absorpt_coefficient_mu    3.550
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68004
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.98a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.421
_exptl_crystal_description       irregular
_exptl_crystal_F_000             5095.860
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.18
_diffrn_reflns_av_R_equivalents  0.0330
_diffrn_reflns_av_unetI/netI     0.0065
_diffrn_reflns_Laue_measured_fraction_full 0.9990
_diffrn_reflns_Laue_measured_fraction_max 0.9990
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            349032
_diffrn_reflns_point_group_measured_fraction_full 0.9990
_diffrn_reflns_point_group_measured_fraction_max 0.9990
_diffrn_reflns_theta_full        67.6840
_diffrn_reflns_theta_max         67.72
_diffrn_reflns_theta_min         4.29
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 0.9990
_diffrn_measured_fraction_theta_max 0.9990
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -75.00  28.00   0.50    0.45    --  -47.23  81.00 109.00  206
  2  ω      0.00  58.00   0.50    0.45    --   47.23 -81.00 -12.00  116
  3  ω    -69.00 -29.00   0.50    1.79    --  -90.25  81.00 109.00   80
  4  ω   -136.00-102.00   0.50    1.79    --  -90.25 -81.00 -12.00   68
  5  ω    149.00 174.00   0.50    1.79    --   97.33  81.00 109.00   50
  6  ω    101.00 129.00   0.50    1.79    --   97.33  81.00 109.00   56
  7  ω    -61.00 -28.00   0.50    0.45    --   10.00 157.00  14.54   66
  8  ω    -53.00 -25.00   0.50    0.45    --   14.00 151.00 -78.89   56
  9  ω    -64.00 -32.00   0.50    0.45    --   14.00 165.00 165.30   64
 10  ω    -15.00  18.00   0.50    0.45    --   22.00 101.00-108.42   66
 11  ω      2.00  29.00   0.50    0.45    --   34.00  96.00 170.82   54
 12  ω      2.00  27.00   0.50    0.45    --   38.00  98.00  71.16   50
 13  ω     14.00  41.00   0.50    0.45    --   46.00  91.00 118.86   54
 14  ω   -101.00 -23.00   0.50    0.45    --  -47.23 -19.00-150.00  156
 15  ω     41.00 130.00   0.50    0.45    --   47.23  19.00  90.00  178
 16  ω     17.00  42.00   0.50    0.45    --   50.00  90.00-167.77   50
 17  ω     17.00  42.00   0.50    0.45    --   50.00  90.00 -83.61   50
 18  ω     17.00  42.00   0.50    0.45    --   50.00  90.00  33.19   50
 19  ω     16.00  41.00   0.50    0.45    --   50.00  92.00  98.44   50
 20  ω     17.00  42.00   0.50    0.45    --   50.00  90.00 -50.70   50
 21  ω     31.00  86.00   0.50    0.45    --   58.00  77.00  34.19  110
 22  ω     31.00  59.00   0.50    0.45    --   58.00  77.00 -15.82   56
 23  ω     71.00  98.00   0.50    0.45    --   58.00  77.00 -15.82   54
 24  ω     91.00 117.00   0.50    0.45    --   58.00  77.00 176.84   52
 25  ω     35.00 101.00   0.50    0.45    --   58.00  76.00 -68.57  132
 26  ω     31.00  67.00   0.50    0.45    --   58.00  77.00 176.84   72
 27  ω     84.00 132.00   0.50    0.45    --   58.00  76.00 128.22   96
 28  ω     32.00  57.00   0.50    0.45    --   58.00  76.00 128.22   50
 29  ω     35.00  61.00   0.50    0.45    --   62.00  77.00-105.78   52
 30  ω     36.00  77.00   0.50    0.45    --   62.00  76.00-166.09   82
 31  ω   -140.00-114.00   0.50    0.45    --  -66.00 -74.00  49.68   52
 32  ω    -67.00 -41.00   0.50    0.45    --  -66.00 -74.00  49.68   52
 33  ω    -69.00 -41.00   0.50    0.45    --  -66.00 -74.00 -45.67   56
 34  ω     41.00  67.00   0.50    0.45    --   66.00  75.00 127.61   52
 35  ω     41.00  78.00   0.50    0.45    --   66.00  75.00  61.88   74
 36  ω    119.00 145.00   0.50    0.45    --   70.00  77.00-155.44   52
 37  ω    -71.00 -43.00   0.50    0.45    --  -70.00 -76.00 -85.50   56
 38  ω    -71.00 -45.00   0.50    0.45    --  -70.00 -73.00 -62.55   52
 39  ω     43.00  70.00   0.50    0.45    --   70.00  77.00-155.44   54
 40  ω    -79.00 -48.00   0.50    1.79    --  -74.00 -76.00  14.10   62
 41  ω     47.00  76.00   0.50    1.79    --   74.00  77.00  13.79   58
 42  ω    -73.00 -47.00   0.50    1.79    --  -74.00 -77.00  86.19   52
 43  ω    -87.00 -51.00   0.50    1.79    --  -78.00 -77.00-125.12   72
 44  ω    -78.00 -53.00   0.50    1.79    --  -78.00 -72.00-117.86   50
 45  ω   -144.00-119.00   0.50    1.79    --  -78.00 -72.00-117.86   50
 46  ω    -77.00 -52.00   0.50    1.79    --  -78.00 -75.00 -94.70   50
 47  ω    -76.00 -51.00   0.50    1.79    --  -78.00 -76.00  54.59   50
 48  ω    -77.00 -51.00   0.50    1.79    --  -78.00 -76.00 143.34   52
 49  ω    -85.00 -51.00   0.50    1.79    --  -78.00 -76.00 158.57   68
 50  ω   -139.00-113.00   0.50    1.79    --  -78.00 -75.00 -94.70   52
 51  ω    -87.00 -56.00   0.50    1.79    --  -82.00 -75.00 130.41   62
 52  ω   -153.00-105.00   0.50    1.79    --  -86.00 -77.00-145.50   96
 53  ω    -84.00 -59.00   0.50    1.79    --  -86.00 -77.00-145.50   50
 54  ω    -88.00 -59.00   0.50    1.79    --  -86.00 -77.00 -14.23   58
 55  ω   -166.00 -63.00   0.50    1.79    --  -90.25 -77.00  53.26  206
 56  ω   -131.00 -63.00   0.50    1.79    --  -90.25 -77.00   7.92  136
 57  ω   -165.00 -64.00   0.50    1.79    --  -90.25 -74.00 -52.88  202
 58  ω    -92.00 -63.00   0.50    1.79    --  -90.25 -77.00  90.00   58
 59  ω   -164.00 -63.00   0.50    1.79    --  -90.25 -77.00 -60.00  202
 60  ω   -156.00-104.00   0.50    1.79    --  -90.25 -77.00  90.00  104
 61  ω    -89.00 -63.00   0.50    1.79    --  -90.25 -77.00  30.00   52
 62  ω   -146.00-106.00   0.50    1.79    --  -90.25 -77.00  30.00   80
 63  ω   -103.00 -64.00   0.50    1.79    --  -90.25 -76.00 165.15   78
 64  ω   -166.00-110.00   0.50    1.79    --  -90.25 -76.00 165.15  112
 65  ω   -158.00 -66.00   0.50    1.79    --  -90.25 -71.00  97.16  184
 66  ω   -146.00 -64.00   0.50    1.79    --  -90.25 -77.00-150.00  164
 67  ω   -128.00 -64.00   0.50    1.79    --  -90.25 -76.00-115.75  128
 68  ω   -163.00 -63.00   0.50    1.79    --  -90.25 -77.00-131.22  200
 69  ω   -144.00 -71.00   0.50    1.79    --  -90.25 -70.00  12.57  146
 70  ω    -89.00 -64.00   0.50    1.79    --  -90.25 -76.00-173.88   50
 71  ω   -153.00 -66.00   0.50    1.79    --  -90.25 -73.00 -25.50  174
 72  ω   -130.00-104.00   0.50    1.79    --  -90.25 -76.00-173.88   52
 73  ω   -166.00-141.00   0.50    1.79    --  -90.25 -76.00-115.75   50
 74  ω   -158.00 -64.00   0.50    1.79    --  -90.25 -76.00 117.44  188
 75  ω    -89.00 -64.00   0.50    1.79    --  -90.25 -74.00  37.11   50
 76  ω    -82.00 -36.00   0.50    1.79    --  -90.25 111.00  90.00   92
 77  ω    -98.00 -65.00   0.50    1.79    --  -90.25 -73.00 148.75   66
 78  ω   -165.00-102.00   0.50    1.79    --  -90.25 -74.00  37.11  126
 79  ω   -138.00 -64.00   0.50    1.79    --  -90.25 -76.00-101.58  148
 80  ω   -156.00-125.00   0.50    1.79    --  -90.25 -73.00 148.75   62
 81  ω    -96.00 -63.00   0.50    1.79    --  -90.25 -77.00 -30.00   66
 82  ω   -154.00 -64.00   0.50    1.79    --  -90.25 -77.00-180.00  180
 83  ω   -157.00-125.00   0.50    1.79    --  -90.25 -77.00 -30.00   64
 84  ω    -89.00 -64.00   0.50    1.79    --  -90.25 -76.00 -78.65   50
 85  ω   -117.00 -91.00   0.50    1.79    --  -90.25 -76.00 -78.65   52
 86  ω    -99.00 -64.00   0.50    1.79    --  -90.25 -75.00  63.39   70
 87  ω   -100.00 -64.00   0.50    1.79    --  -90.25 -74.00 126.97   72
 88  ω   -165.00-117.00   0.50    1.79    --  -90.25 -74.00 126.97   96
 89  ω   -156.00 -64.00   0.50    1.79    --  -90.25 -77.00 -90.00  184
 90  ω   -149.00-104.00   0.50    1.79    --  -90.25 -75.00  63.39   90
 91  ω     51.00 103.00   0.50    1.79    --   97.33-111.00  60.00  104
 92  ω     26.00  62.00   0.50    1.79    --   97.33-111.00 -30.00   72
 93  ω     43.00 100.00   0.50    1.79    --   97.33-111.00   0.00  114
 94  ω     34.00 108.00   0.50    1.79    --   97.33-111.00  90.00  148
 95  ω     21.00  47.00   0.50    1.79    --   97.33 -45.00  30.00   52
 96  ω     32.00 109.00   0.50    1.79    --   97.33-111.00-120.00  154
 97  ω     18.00  96.00   0.50    1.79    --   97.33 -95.00-180.00  156
 98  ω     34.00  98.00   0.50    1.79    --   97.33 -95.00-120.00  128
 99  ω     82.00 109.00   0.50    1.79    --   97.33-111.00 -60.00   54
100  ω     54.00  80.00   0.50    1.79    --   97.33-111.00 -60.00   52
101  ω     54.00 103.00   0.50    1.79    --   97.33-111.00 120.00   98
102  ω    107.00 133.00   0.50    1.79    --   97.33 178.00 120.00   52
103  ω     62.00  87.00   0.50    1.79    --   97.33 178.00 120.00   50
104  ω     29.00 107.00   0.50    1.79    --   97.33-111.00-180.00  156
105  ω     42.00 100.00   0.50    1.79    --   97.33 -77.00-120.00  116
106  ω     67.00 109.00   0.50    1.79    --   97.33-111.00 -30.00   84
107  ω     87.00 112.00   0.50    1.79    --   97.33 -81.00 -12.00   50
108  ω     49.00  78.00   0.50    1.79    --   97.33 -81.00 -12.00   58
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, Pilatus 200K'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0339247000
_diffrn_orient_matrix_UB_12      0.0574852000
_diffrn_orient_matrix_UB_13      0.0272851000
_diffrn_orient_matrix_UB_21      0.0620834000
_diffrn_orient_matrix_UB_22      -0.0060812000
_diffrn_orient_matrix_UB_23      0.0306571000
_diffrn_orient_matrix_UB_31      0.0404888000
_diffrn_orient_matrix_UB_32      0.0574172000
_diffrn_orient_matrix_UB_33      -0.0240533000
_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              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              22
_reflns_limit_h_min              0
_reflns_limit_k_max              16
_reflns_limit_k_min              0
_reflns_limit_l_max              38
_reflns_limit_l_min              0
_reflns_number_gt                5088
_reflns_number_total             5252
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.43.98a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.43.98a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.43.98a (Rigaku OD, 2023)'
_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)'
_refine_diff_density_max         0.7312
_refine_diff_density_min         -0.7206
_refine_diff_density_rms         0.0878
_refine_ls_d_res_high            0.8331
_refine_ls_d_res_low             10.3085
_refine_ls_goodness_of_fit_ref   1.0677
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    65
_refine_ls_number_parameters     341
_refine_ls_number_reflns         5252
_refine_ls_number_restraints     40
_refine_ls_R_factor_all          0.0473
_refine_ls_R_factor_gt           0.0465
_refine_ls_restrained_S_all      1.0634
_refine_ls_shift/su_max          -0.0009
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0708P)²+25.7787P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1379
_refine_ls_wR_factor_ref         0.1388
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H1Ia,H1Ib,H1Ic} of C1I, {H1Da,H1Db,H1Dc} of C1D, All N(H)
  groups
 At 1.5 times of:
  {H22a,H22b,H22c} of C22, {H1Aa,H1Ab,H1Ac} of C1A, {H1Ca,H1Cb,H1Cc} of C1C,
  {H19a,H19b,H19c} of C19
2. Restrained distances
 N6-C1B \\sim N6A-C23
 with sigma of 0.02
 N6-C1C \\sim N6A-C1A
 with sigma of 0.02
 C1C-C1D \\sim C1A-C1I
 with sigma of 0.04
 N6-C1D \\sim N6A-C1I
 with sigma of 0.02
 H1Db-H1Da \\sim H1Ib-H1Ia
 with sigma of 0.04
 C1B-C1C \\sim C23-C1A
 with sigma of 0.04
 O1A-C1B \\sim O1B-C23
 with sigma of 0.02
 C1D-H1Db \\sim C1I-H1Ib
 with sigma of 0.02
 C1B-C1D \\sim C23-C1I
 with sigma of 0.04
 C1D-H1Dc \\sim C1I-H1Ic
 with sigma of 0.02
 C1D-H1Da \\sim C1I-H1Ia
 with sigma of 0.02
 H1Db-H1Dc \\sim H1Ib-H1Ic
 with sigma of 0.04
 N6-O1A \\sim N6A-O1B
 with sigma of 0.04
 N6-H1Db \\sim N6A-H1Ib
 with sigma of 0.04
 H1Dc-H1Da \\sim H1Ic-H1Ia
 with sigma of 0.04
 N6-H1Dc \\sim N6A-H1Ic
 with sigma of 0.04
 N6-H1Da \\sim N6A-H1Ia
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
C13 \\sim C11: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
Uanis(C1I) = Uanis(C1D)
Uanis(N6) = Uanis(N6A)
Uanis(C1A) = Uanis(C1C)
Uanis(C1B) = Uanis(C23)
Uanis(O1B) = Uanis(O1A)
4. Others
 Sof(O1B)=Sof(N6A)=Sof(C1A)=Sof(H1Aa)=Sof(H1Ab)=Sof(H1Ac)=Sof(C1I)=Sof(H1Ia)=
 Sof(H1Ib)=Sof(H1Ic)=Sof(C23)=Sof(H23)=1-FVAR(1)
 Sof(O1A)=Sof(N6)=Sof(C1B)=Sof(H1B)=Sof(C1C)=Sof(H1Ca)=Sof(H1Cb)=Sof(H1Cc)=
 Sof(C1D)=Sof(H1Da)=Sof(H1Db)=Sof(H1Dc)=FVAR(1)
5.a Free rotating group:
 C13(C1)
5.b Aromatic/amide H refined with riding coordinates:
 N3(H3), C3(H3a), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C12(H12),
 C1(H1), C15(H15), C16(H16), C17(H17), C18(H18), C20(H20), C1B(H1B), C23(H23)
5.c Idealised Me refined as rotating group:
 C19(H19a,H19b,H19c), C22(H22a,H22b,H22c), C1C(H1Ca,H1Cb,H1Cc), C1D(H1Da,H1Db,
 H1Dc), C1A(H1Aa,H1Ab,H1Ac), C1I(H1Ia,H1Ib,H1Ic)
;
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
_atom_site_disorder_group
Pd1 Pd 0.25 0.25 0.661388(11) 0.01803(14) Uani 1.000000 4 S T P .
Ru1 Ru 0.25 0.25 0.341625(11) 0.01629(14) Uani 1.000000 4 S T P .
Cl1 Cl 0.25 0.25 0.41586(4) 0.0240(3) Uani 1.000000 4 S T P .
Cl2 Cl 0.25 0.25 0.26747(4) 0.0213(3) Uani 1.000000 4 S T P .
O1 O 0.57532(12) 0.39680(12) 0.59539(6) 0.0327(5) Uani 1.000000 1 . . . .
N1 N 0.35302(12) 0.21251(12) 0.34167(6) 0.0200(5) Uani 1.000000 1 . . . .
N2 N 0.50000(12) 0.28322(13) 0.42888(7) 0.0249(5) Uani 1.000000 1 . . . .
N3 N 0.48694(13) 0.31766(14) 0.58494(7) 0.0278(6) Uani 1.000000 1 . . . .
H3 H 0.46901(13) 0.28796(14) 0.56682(7) 0.0333(7) Uiso 1.000000 1 R . . .
N4 N 0.34872(13) 0.29244(13) 0.66084(7) 0.0233(5) Uani 1.000000 1 . . . .
C2 C 0.47105(15) 0.21428(15) 0.36927(8) 0.0226(6) Uani 1.000000 1 . . . .
C3 C 0.49226(16) 0.16184(17) 0.34189(8) 0.0276(6) Uani 1.000000 1 . . . .
H3a H 0.53961(16) 0.14499(17) 0.34179(8) 0.0331(8) Uiso 1.000000 1 R . . .
C4 C 0.44234(16) 0.13466(16) 0.31465(8) 0.0278(6) Uani 1.000000 1 . . . .
H4 H 0.45512(16) 0.09862(16) 0.29562(8) 0.0334(8) Uiso 1.000000 1 R . . .
C5 C 0.37414(15) 0.16044(15) 0.31547(8) 0.0221(6) Uani 1.000000 1 . . . .
H5 H 0.34042(15) 0.14097(15) 0.29692(8) 0.0265(7) Uiso 1.000000 1 R . . .
C6 C 0.52048(16) 0.24196(15) 0.40035(9) 0.0242(6) Uani 1.000000 1 . . . .
H6 H 0.56890(16) 0.22867(15) 0.39906(9) 0.0290(7) Uiso 1.000000 1 R . . .
C7 C 0.54957(15) 0.30768(15) 0.45846(8) 0.0231(6) Uani 1.000000 1 . . . .
C8 C 0.61983(16) 0.32379(16) 0.44934(9) 0.0277(6) Uani 1.000000 1 . . . .
H8 H 0.63732(16) 0.31765(16) 0.42207(9) 0.0333(7) Uiso 1.000000 1 R . . .
C9 C 0.66388(17) 0.34868(18) 0.48004(10) 0.0327(7) Uani 1.000000 1 . . . .
H9 H 0.71178(17) 0.35938(18) 0.47373(10) 0.0392(9) Uiso 1.000000 1 R . . .
C10 C 0.63922(16) 0.35831(17) 0.52000(10) 0.0285(7) Uani 1.000000 1 . . . .
H10 H 0.67008(16) 0.37545(17) 0.54087(10) 0.0342(8) Uiso 1.000000 1 R . . .
C11 C 0.56895(15) 0.34273(14) 0.52938(8) 0.0223(6) Uani 1.000000 1 . U . .
C12 C 0.52421(15) 0.31859(15) 0.49844(8) 0.0217(6) Uani 1.000000 1 . . . .
H12 H 0.47591(15) 0.30941(15) 0.50453(8) 0.0260(7) Uiso 1.000000 1 R . . .
C13 C 0.54471(14) 0.35500(14) 0.57286(6) 0.0231(6) Uani 1.000000 1 . U . .
C1 C 0.40133(14) 0.23811(14) 0.36807(6) 0.0206(6) Uani 1.000000 1 G . . .
H1 H 0.38737(14) 0.27416(14) 0.38681(6) 0.0247(7) Uiso 1.000000 1 R . . .
C14 C 0.45301(16) 0.32161(16) 0.62327(8) 0.0269(6) Uani 1.000000 1 . . . .
C15 C 0.4822(2) 0.3512(2) 0.65859(10) 0.0460(10) Uani 1.000000 1 . . . .
H15 H 0.5283(2) 0.3711(2) 0.65811(10) 0.0551(12) Uiso 1.000000 1 R . . .
C16 C 0.4427(2) 0.3509(3) 0.69450(11) 0.0562(12) Uani 1.000000 1 . . . .
H16 H 0.4614(2) 0.3713(3) 0.71897(11) 0.0675(14) Uiso 1.000000 1 R . . .
C17 C 0.37610(19) 0.3210(2) 0.69489(10) 0.0429(9) Uani 1.000000 1 . . . .
H17 H 0.34943(19) 0.3208(2) 0.71975(10) 0.0515(11) Uiso 1.000000 1 R . . .
C18 C 0.38534(15) 0.29267(14) 0.62574(8) 0.0231(6) Uani 1.000000 1 . . . .
H18 H 0.36477(15) 0.27254(14) 0.60169(8) 0.0278(7) Uiso 1.000000 1 R . . .
O2 O 0.6596(3) 0.4922(5) 0.37412(19) 0.175(3) Uani 1.000000 1 . . . 1
O3 O 0.6145(2) 0.4704(2) 0.31239(13) 0.0958(13) Uani 1.000000 1 . . . 1
C19 C 0.6674(4) 0.4958(7) 0.2474(2) 0.166(5) Uani 1.000000 1 . . . 1
H19a H 0.671(5) 0.5457(8) 0.2392(5) 0.249(7) Uiso 1.000000 1 GR . . 1
H19b H 0.704(3) 0.469(4) 0.2329(2) 0.249(7) Uiso 1.000000 1 GR . . 1
H19c H 0.621(2) 0.477(5) 0.2401(5) 0.249(7) Uiso 1.000000 1 GR . . 1
C20 C 0.6782(4) 0.4896(6) 0.2926(3) 0.145(4) Uani 1.000000 1 . . . 1
H20 H 0.7219(4) 0.4975(6) 0.3064(3) 0.174(4) Uiso 1.000000 1 R . . 1
C21 C 0.6103(4) 0.4717(4) 0.35332(19) 0.106(2) Uani 1.000000 1 . . . 1
C22 C 0.5413(4) 0.4531(4) 0.3696(2) 0.099(2) Uani 1.000000 1 . . . 1
H22a H 0.5225(13) 0.4124(18) 0.3544(11) 0.149(3) Uiso 1.000000 1 GR . . 1
H22b H 0.5455(6) 0.441(3) 0.3989(5) 0.149(3) Uiso 1.000000 1 GR . . 1
H22c H 0.5091(9) 0.4934(10) 0.3664(15) 0.149(3) Uiso 1.000000 1 GR . . 1
O1A O 0.2724(2) 0.3874(2) 0.53251(11) 0.0536(9) Uani 0.761(4) 1 D . P 1
N6 N 0.3672(12) 0.4285(12) 0.4956(4) 0.0359(13) Uani 0.761(4) 1 D . P 1
C1B C 0.3077(3) 0.3899(3) 0.49975(15) 0.0436(12) Uani 0.761(4) 1 D . P 1
H1B H 0.2917(3) 0.3632(3) 0.47672(15) 0.0523(14) Uiso 0.761(4) 1 R . P 1
C1C C 0.3935(4) 0.4687(3) 0.52947(18) 0.0570(14) Uani 0.761(4) 1 D . P 1
H1Ca H 0.3649(15) 0.4591(18) 0.5541(4) 0.086(2) Uiso 0.761(4) 1 GR . P 1
H1Cb H 0.4428(8) 0.4554(17) 0.5348(9) 0.086(2) Uiso 0.761(4) 1 GR . P 1
H1Cc H 0.391(2) 0.5192(3) 0.5228(6) 0.086(2) Uiso 0.761(4) 1 GR . P 1
C1D C 0.4001(3) 0.4367(3) 0.45511(15) 0.0432(12) Uani 0.761(4) 1 D . P 1
H1Da H 0.3942(16) 0.4856(6) 0.4456(5) 0.0518(15) Uiso 0.761(4) 1 DGR . P 1
H1Db H 0.4507(5) 0.4257(17) 0.4571(3) 0.0518(15) Uiso 0.761(4) 1 DGR . P 1
H1Dc H 0.3777(12) 0.4044(13) 0.4354(3) 0.0518(15) Uiso 0.761(4) 1 DGR . P 1
O1B O 0.3168(6) 0.4402(6) 0.5547(3) 0.0536(9) Uani 0.239(4) 1 D . P 2
N6A N 0.368(4) 0.431(4) 0.4916(14) 0.0359(13) Uani 0.239(4) 1 D . P 2
C1A C 0.3320(11) 0.3699(9) 0.4758(6) 0.0570(14) Uani 0.239(4) 1 D . P 2
H1Aa H 0.287(3) 0.3843(14) 0.464(4) 0.086(2) Uiso 0.239(4) 1 GR . P 2
H1Ab H 0.361(3) 0.347(4) 0.455(3) 0.086(2) Uiso 0.239(4) 1 GR . P 2
H1Ac H 0.324(7) 0.336(3) 0.4983(10) 0.086(2) Uiso 0.239(4) 1 GR . P 2
C1I C 0.4225(10) 0.4616(11) 0.4650(6) 0.0432(12) Uani 0.239(4) 1 D . P 2
H1Ia H 0.452(4) 0.4237(11) 0.454(3) 0.0518(15) Uiso 0.239(4) 1 DGR . P 2
H1Ib H 0.3999(10) 0.488(5) 0.4424(19) 0.0518(15) Uiso 0.239(4) 1 DGR . P 2
H1Ic H 0.452(4) 0.494(4) 0.4812(9) 0.0518(15) Uiso 0.239(4) 1 DGR . P 2
C23 C 0.3589(10) 0.4537(10) 0.5312(5) 0.0436(12) Uani 0.239(4) 1 D . P 2
H23 H 0.3936(10) 0.4863(10) 0.5406(5) 0.0523(14) Uiso 0.239(4) 1 R . P 2


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 N4 2.031(2) 3 ?
Pd1 N4 2.031(2) 6 ?
Pd1 N4 2.031(2) 2 ?
Pd1 N4 2.031(2) . ?
Ru1 Cl1 2.4044(13) . ?
Ru1 Cl2 2.4019(12) . ?
Ru1 N1 2.072(2) . ?
Ru1 N1 2.072(2) 6 ?
Ru1 N1 2.072(2) 3 ?
Ru1 N1 2.072(2) 2 ?
O1 C13 1.221(3) . ?
N1 C5 1.359(3) . ?
N1 C1 1.341(3) . ?
N2 C6 1.270(4) . ?
N2 C7 1.418(4) . ?
N3 H3 0.8800 . ?
N3 C13 1.358(4) . ?
N3 C14 1.399(4) . ?
N4 C17 1.332(4) . ?
N4 C18 1.331(3) . ?
C2 C3 1.389(4) . ?
C2 C6 1.470(4) . ?
C2 C1 1.393(4) . ?
C3 H3a 0.9500 . ?
C3 C4 1.390(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.378(4) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.394(4) . ?
C7 C12 1.396(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.380(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.387(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.394(4) . ?
C11 C12 1.388(4) . ?
C11 C13 1.499(3) . ?
C12 H12 0.9500 . ?
C1 H1 0.9500 . ?
C14 C15 1.387(4) . ?
C14 C18 1.393(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.382(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.380(5) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
O2 C21 1.214(8) . ?
O3 C20 1.411(8) . ?
O3 C21 1.328(7) . ?
C19 H19a 0.9800 . ?
C19 H19b 0.9800 . ?
C19 H19c 0.9800 . ?
C19 C20 1.485(11) . ?
C20 H20 0.9500 . ?
C21 C22 1.450(9) . ?
C22 H22a 0.9800 . ?
C22 H22b 0.9800 . ?
C22 H22c 0.9800 . ?
O1A C1B 1.254(6) . ?
N6 C1B 1.347(13) . ?
N6 C1C 1.424(12) . ?
N6 C1D 1.460(9) . ?
C1B H1B 0.9500 . ?
C1C H1Ca 0.9800 . ?
C1C H1Cb 0.9800 . ?
C1C H1Cc 0.9800 . ?
C1D H1Da 0.9800 . ?
C1D H1Db 0.9800 . ?
C1D H1Dc 0.9800 . ?
O1B C23 1.129(18) . ?
N6A C1A 1.43(3) . ?
N6A C1I 1.46(3) . ?
N6A C23 1.36(3) . ?
C1A H1Aa 0.9800 . ?
C1A H1Ab 0.9800 . ?
C1A H1Ac 0.9800 . ?
C1I H1Ia 0.9800 . ?
C1I H1Ib 0.9800 . ?
C1I H1Ic 0.9800 . ?
C23 H23 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N4 Pd1 N4 90.0 . 3 ?
N4 Pd1 N4 90.0 2 6 ?
N4 Pd1 N4 179.00(12) 2 3 ?
N4 Pd1 N4 90.0 6 3 ?
N4 Pd1 N4 179.00(12) 6 . ?
N4 Pd1 N4 90.0 2 . ?
Cl2 Ru1 Cl1 180.0 . . ?
N1 Ru1 Cl1 89.96(6) 6 . ?
N1 Ru1 Cl1 89.96(6) 3 . ?
N1 Ru1 Cl1 89.96(6) . . ?
N1 Ru1 Cl1 89.96(6) 2 . ?
N1 Ru1 Cl2 90.04(6) . . ?
N1 Ru1 Cl2 90.04(6) 6 . ?
N1 Ru1 Cl2 90.04(6) 3 . ?
N1 Ru1 Cl2 90.04(6) 2 . ?
N1 Ru1 N1 90.000(3) 3 6 ?
N1 Ru1 N1 179.92(11) 2 3 ?
N1 Ru1 N1 90.000(3) 3 . ?
N1 Ru1 N1 179.92(11) 6 . ?
N1 Ru1 N1 90.000(3) 2 . ?
N1 Ru1 N1 90.000(3) 2 6 ?
C5 N1 Ru1 121.54(18) . . ?
C1 N1 Ru1 121.12(18) . . ?
C1 N1 C5 117.3(2) . . ?
C7 N2 C6 119.4(2) . . ?
C13 N3 H3 116.69(13) . . ?
C14 N3 H3 116.69(15) . . ?
C14 N3 C13 126.6(2) . . ?
C17 N4 Pd1 120.6(2) . 2 ?
C18 N4 Pd1 119.11(19) . 2 ?
C18 N4 C17 120.2(3) . . ?
C6 C2 C3 120.5(3) . . ?
C1 C2 C3 119.1(2) . . ?
C1 C2 C6 120.4(2) . . ?
H3a C3 C2 120.89(17) . . ?
C4 C3 C2 118.2(3) . . ?
C4 C3 H3a 120.89(17) . . ?
H4 C4 C3 120.26(17) . . ?
C5 C4 C3 119.5(3) . . ?
C5 C4 H4 120.26(16) . . ?
C4 C5 N1 122.9(3) . . ?
H5 C5 N1 118.57(15) . . ?
H5 C5 C4 118.57(16) . . ?
C2 C6 N2 121.5(3) . . ?
H6 C6 N2 119.23(17) . . ?
H6 C6 C2 119.23(16) . . ?
C8 C7 N2 123.9(2) . . ?
C12 C7 N2 116.6(2) . . ?
C12 C7 C8 119.4(3) . . ?
H8 C8 C7 120.11(16) . . ?
C9 C8 C7 119.8(3) . . ?
C9 C8 H8 120.11(17) . . ?
H9 C9 C8 119.53(17) . . ?
C10 C9 C8 120.9(3) . . ?
C10 C9 H9 119.53(18) . . ?
H10 C10 C9 120.14(18) . . ?
C11 C10 C9 119.7(3) . . ?
C11 C10 H10 120.14(17) . . ?
C12 C11 C10 119.5(3) . . ?
C13 C11 C10 117.6(2) . . ?
C13 C11 C12 122.9(2) . . ?
C11 C12 C7 120.6(3) . . ?
H12 C12 C7 119.71(16) . . ?
H12 C12 C11 119.71(16) . . ?
N3 C13 O1 123.0(2) . . ?
C11 C13 O1 121.1(2) . . ?
C11 C13 N3 115.9(2) . . ?
C2 C1 N1 123.0(2) . . ?
H1 C1 N1 118.48(15) . . ?
H1 C1 C2 118.48(14) . . ?
C15 C14 N3 124.8(3) . . ?
C18 C14 N3 116.8(2) . . ?
C18 C14 C15 118.4(3) . . ?
H15 C15 C14 120.73(19) . . ?
C16 C15 C14 118.5(3) . . ?
C16 C15 H15 120.7(2) . . ?
H16 C16 C15 119.9(2) . . ?
C17 C16 C15 120.1(3) . . ?
C17 C16 H16 119.93(19) . . ?
C16 C17 N4 120.8(3) . . ?
H17 C17 N4 119.58(17) . . ?
H17 C17 C16 119.58(19) . . ?
C14 C18 N4 121.8(3) . . ?
H18 C18 N4 119.08(16) . . ?
H18 C18 C14 119.08(16) . . ?
C21 O3 C20 119.9(6) . . ?
H19b C19 H19a 109.5 . . ?
H19c C19 H19a 109.5 . . ?
H19c C19 H19b 109.5 . . ?
C20 C19 H19a 109.5 . . ?
C20 C19 H19b 109.5 . . ?
C20 C19 H19c 109.5 . . ?
C19 C20 O3 110.5(7) . . ?
H20 C20 O3 124.7(4) . . ?
H20 C20 C19 124.7(4) . . ?
O3 C21 O2 120.9(8) . . ?
C22 C21 O2 124.5(7) . . ?
C22 C21 O3 114.3(6) . . ?
H22a C22 C21 109.5 . . ?
H22b C22 C21 109.5 . . ?
H22b C22 H22a 109.5 . . ?
H22c C22 C21 109.5 . . ?
H22c C22 H22a 109.5 . . ?
H22c C22 H22b 109.5 . . ?
C1C N6 C1B 120.3(7) . . ?
C1D N6 C1B 120.2(10) . . ?
C1D N6 C1C 119.1(8) . . ?
N6 C1B O1A 123.3(6) . . ?
H1B C1B O1A 118.4(3) . . ?
H1B C1B N6 118.4(5) . . ?
H1Ca C1C N6 109.5 . . ?
H1Cb C1C N6 109.5 . . ?
H1Cb C1C H1Ca 109.5 . . ?
H1Cc C1C N6 109.5 . . ?
H1Cc C1C H1Ca 109.5 . . ?
H1Cc C1C H1Cb 109.5 . . ?
H1Da C1D N6 109.5 . . ?
H1Db C1D N6 109.5 . . ?
H1Db C1D H1Da 109.5 . . ?
H1Dc C1D N6 109.5 . . ?
H1Dc C1D H1Da 109.5 . . ?
H1Dc C1D H1Db 109.5 . . ?
C1I N6A C1A 116(2) . . ?
C23 N6A C1A 122(2) . . ?
C23 N6A C1I 121(2) . . ?
H1Aa C1A N6A 109.5 . . ?
H1Ab C1A N6A 109.5 . . ?
H1Ab C1A H1Aa 109.5 . . ?
H1Ac C1A N6A 109.5 . . ?
H1Ac C1A H1Aa 109.5 . . ?
H1Ac C1A H1Ab 109.5 . . ?
H1Ia C1I N6A 109.5 . . ?
H1Ib C1I N6A 109.5 . . ?
H1Ib C1I H1Ia 109.5 . . ?
H1Ic C1I N6A 109.5 . . ?
H1Ic C1I H1Ia 109.5 . . ?
H1Ic C1I H1Ib 109.5 . . ?
N6A C23 O1B 131(2) . . ?
H23 C23 O1B 114.7(12) . . ?
H23 C23 N6A 114.7(17) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pd1 N4 C17 C16 -179.0(3) 2 . . . ?
Pd1 N4 C17 C16 -179.0(3) 6 . . . ?
Pd1 N4 C17 C16 -179.0(3) 3 . . . ?
Pd1 N4 C17 C16 -179.0(3) . . . . ?
Pd1 N4 C18 C14 179.4(2) 3 . . . ?
Pd1 N4 C18 C14 179.4(2) 2 . . . ?
Pd1 N4 C18 C14 179.4(2) . . . . ?
Pd1 N4 C18 C14 179.4(2) 6 . . . ?
Ru1 N1 C5 C4 179.7(2) . . . . ?
Ru1 N1 C5 C4 179.7(2) 3 . . . ?
Ru1 N1 C5 C4 179.7(2) 2 . . . ?
Ru1 N1 C5 C4 179.7(2) 6 . . . ?
Ru1 N1 C1 C2 179.76(19) . . . . ?
Ru1 N1 C1 C2 179.76(19) 3 . . . ?
Ru1 N1 C1 C2 179.76(19) 6 . . . ?
Ru1 N1 C1 C2 179.76(19) 2 . . . ?
O1 C13 N3 C14 1.5(4) . . . . ?
O1 C13 C11 C10 23.2(3) . . . . ?
O1 C13 C11 C12 -155.1(3) . . . . ?
N1 C5 C4 C3 0.8(3) . . . . ?
N1 C1 C2 C3 0.3(3) . . . . ?
N1 C1 C2 C6 -176.9(3) . . . . ?
N2 C6 C2 C3 -171.1(3) . . . . ?
N2 C6 C2 C1 6.1(3) . . . . ?
N2 C7 C8 C9 178.7(3) . . . . ?
N2 C7 C12 C11 -179.8(2) . . . . ?
N3 C13 C11 C10 -157.5(3) . . . . ?
N3 C13 C11 C12 24.2(3) . . . . ?
N3 C14 C15 C16 -179.5(4) . . . . ?
N3 C14 C18 N4 178.8(2) . . . . ?
N4 C17 C16 C15 -0.4(5) . . . . ?
N4 C18 C14 C15 -0.4(4) . . . . ?
C2 C3 C4 C5 0.3(3) . . . . ?
C7 C8 C9 C10 -0.3(4) . . . . ?
C7 C12 C11 C10 2.1(3) . . . . ?
C7 C12 C11 C13 -179.7(3) . . . . ?
C8 C9 C10 C11 -0.0(4) . . . . ?
C9 C10 C11 C12 -0.8(4) . . . . ?
C9 C10 C11 C13 -179.2(3) . . . . ?
C14 C15 C16 C17 0.7(5) . . . . ?
O2 C21 O3 C20 3.5(11) . . . . ?
O1A C1B N6 C1C 0.7(7) . . . . ?
O1A C1B N6 C1D -171.6(16) . . . . ?
O1B C23 N6A C1A -16(3) . . . . ?
O1B C23 N6A C1I 173(6) . . . . ?

_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 0.250 -0.250 0.250 509.3 183.6 '4 BF4'
2 -0.250 0.250 0.750 509.3 184.4 '4 BF4'
3 -0.250 0.250 0.250 509.3 184.6 '4 BF4'
4 0.250 0.750 0.750 509.3 183.4 '4 BF4'
5 0.250 0.250 0.062 9.2 10.3 '1 water'
6 0.250 0.250 0.562 9.2 10.5 '1 water'
7 0.750 0.750 0.438 9.2 9.5 '1 water'
8 0.750 0.750 0.938 9.2 9.6 '1 water'

_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 1.939
_oxdiff_exptl_absorpt_empirical_full_min 0.612
loop_
_restr_equal_distance_atom_site_label_1
_restr_equal_distance_atom_site_label_2
_restr_equal_distance_site_symmetry_2
_restr_equal_distance_class_id
O1A C1B 1 7
N6 O1A 1 13
N6 C1B 1 1
N6 C1C 1 2
N6 C1D 1 4
N6 H1Da 1 17
N6 H1Db 1 14
N6 H1Dc 1 16
C1B C1C 1 6
C1B C1D 1 9
C1C C1D 1 3
C1D H1Da 1 11
C1D H1Db 1 8
C1D H1Dc 1 10
H1Db H1Da 1 5
H1Db H1Dc 1 12
H1Dc H1Da 1 15
O1B C23 1 7
N6A O1B 1 13
N6A C1A 1 2
N6A C1I 1 4
N6A H1Ia 1 17
N6A H1Ib 1 14
N6A H1Ic 1 16
N6A C23 1 1
C1A C1I 1 3
C1I H1Ia 1 11
C1I H1Ib 1 8
C1I H1Ic 1 10
H1Ib H1Ia 1 5
H1Ib H1Ic 1 12
H1Ic H1Ia 1 15
C23 C1A 1 6
C23 C1I 1 9

loop_
_restr_equal_distance_class_class_id
_restr_equal_distance_class_target_weight_param
_restr_equal_distance_class_average
_restr_equal_distance_class_esd
_restr_equal_distance_class_diff_max
1 0.0200 1.3555 0.0084 0.0084
2 0.0200 1.4286 0.0043 0.0043
3 0.0400 2.4728 0.0134 0.0134
4 0.0200 1.4611 0.0009 0.0009
5 0.0400 1.6003 0.0000 0.0000
6 0.0400 2.4249 0.0213 0.0213
7 0.0200 1.1916 0.0627 0.0627
8 0.0200 0.9800 0.0000 0.0000
9 0.0400 2.4482 0.0137 0.0137
10 0.0200 0.9800 0.0000 0.0000
11 0.0200 0.9800 0.0000 0.0000
12 0.0400 1.6003 0.0000 0.0000
13 0.0400 2.2783 0.0113 0.0113
14 0.0400 2.0124 0.0008 0.0008
15 0.0400 1.6003 0.0000 0.0000
16 0.0400 2.0124 0.0008 0.0008
17 0.0400 2.0124 0.0008 0.0008

loop_
_restr_U_similar_atom_site_label_1
_restr_U_similar_atom_site_label_2
_restr_U_similar_weight_param
C11 C13 0.0400

