# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_L5
_database_code_depnum_ccdc_archive 'CCDC 2096795'
loop_
_audit_author_name
_audit_author_address
'Reike Clauss'
;Leipzig University
Germany
;
_audit_update_record             
;
2021-07-15 deposited with the CCDC.	2021-11-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        L5
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C21 H30 N3 P'
_chemical_formula_sum            'C21 H30 N3 P'
_chemical_formula_weight         355.45

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y, z'
'-x+1/2, y, z+1/2'

_cell_length_a                   7.6646(3)
_cell_length_b                   16.7888(5)
_cell_length_c                   15.7369(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2025.02(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    4703
_cell_measurement_theta_min      2.9180
_cell_measurement_theta_max      31.5960

_exptl_crystal_description       prism
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.166
_exptl_crystal_F_000             768
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.144
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.98670
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.74a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.3560
_diffrn_reflns_number            10877
_diffrn_reflns_av_unetI/netI     0.0274
_diffrn_reflns_av_R_equivalents  0.0198
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.426
_diffrn_reflns_theta_max         32.367
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.933
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.933
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.689
_diffrn_reflns_point_group_measured_fraction_full 0.809
_reflns_number_total             4992
_reflns_number_gt                4568
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.430
_reflns_Friedel_fraction_max     0.428
_reflns_Friedel_fraction_full    0.602

_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.
;

_computing_data_collection       'CrysAlisPro 1.171.40.74a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.74a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.74a (Rigaku OD, 2020)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0401P)²+0.2181P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1276 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.05(5)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         4992
_refine_ls_number_parameters     233
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0373
_refine_ls_R_factor_gt           0.0321
_refine_ls_wR_factor_ref         0.0798
_refine_ls_wR_factor_gt          0.0766
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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
P1 P 0.33011(5) 0.77790(2) 0.39259(3) 0.01899(8) Uani 1 1 d . . . . .
N1 N 0.81287(19) 0.47956(9) 0.64522(10) 0.0263(3) Uani 1 1 d . . . . .
N2 N 0.7065(2) 0.59247(9) 0.57870(9) 0.0241(3) Uani 1 1 d . . . . .
C2 C 0.8931(3) 0.44534(11) 0.71142(13) 0.0304(4) Uani 1 1 d . . . . .
H2 H 0.904002 0.388980 0.711421 0.037 Uiso 1 1 calc R U . . .
C5 C 0.8617(2) 0.60594(11) 0.71294(12) 0.0260(3) Uani 1 1 d . . . . .
H5 H 0.849313 0.662238 0.711813 0.031 Uiso 1 1 calc R U . . .
C4 C 0.9454(2) 0.56844(12) 0.77916(12) 0.0290(4) Uani 1 1 d . . . . .
H4 H 0.992618 0.598815 0.824607 0.035 Uiso 1 1 calc R U . . .
N3 N 0.66752(18) 0.67065(8) 0.58680(9) 0.0220(3) Uani 1 1 d . . . . .
C3 C 0.9605(3) 0.48649(12) 0.77928(12) 0.0311(4) Uani 1 1 d . . . . .
H3 H 1.015839 0.459406 0.824912 0.037 Uiso 1 1 calc R U . . .
C6 C 0.7953(2) 0.55856(10) 0.64731(11) 0.0230(3) Uani 1 1 d . . . . .
C8 C 0.6489(3) 0.54597(11) 0.50665(12) 0.0298(4) Uani 1 1 d . . . . .
H8A H 0.701772 0.567111 0.454624 0.045 Uiso 1 1 calc R U . . .
H8B H 0.521549 0.548920 0.502164 0.045 Uiso 1 1 calc R U . . .
H8C H 0.684371 0.490344 0.514310 0.045 Uiso 1 1 calc R U . . .
C11 C 0.5412(2) 0.79132(9) 0.53885(11) 0.0200(3) Uani 1 1 d . . . . .
C12 C 0.6180(2) 0.83238(10) 0.60661(11) 0.0245(3) Uani 1 1 d . . . . .
H12 H 0.692910 0.804601 0.644496 0.029 Uiso 1 1 calc R U . . .
C13 C 0.5869(2) 0.91256(11) 0.61948(12) 0.0280(4) Uani 1 1 d . . . . .
H13 H 0.640900 0.939593 0.665530 0.034 Uiso 1 1 calc R U . . .
C14 C 0.4767(2) 0.95336(10) 0.56497(13) 0.0296(4) Uani 1 1 d . . . . .
H14 H 0.454217 1.008411 0.573647 0.035 Uiso 1 1 calc R U . . .
C15 C 0.3998(2) 0.91361(10) 0.49800(12) 0.0267(3) Uani 1 1 d . . . . .
H15 H 0.324216 0.942151 0.461112 0.032 Uiso 1 1 calc R U . . .
C16 C 0.4297(2) 0.83219(9) 0.48252(10) 0.0206(3) Uani 1 1 d . . . . .
C17 C 0.0968(2) 0.76811(10) 0.42953(12) 0.0249(3) Uani 1 1 d . . . . .
C18 C 0.1060(3) 0.70210(13) 0.49684(15) 0.0391(5) Uani 1 1 d . . . . .
H18A H 0.151510 0.653266 0.470936 0.059 Uiso 1 1 calc R U . . .
H18B H -0.011113 0.692055 0.519472 0.059 Uiso 1 1 calc R U . . .
H18C H 0.183308 0.718840 0.543101 0.059 Uiso 1 1 calc R U . . .
C19 C -0.0162(3) 0.73821(13) 0.35584(15) 0.0373(4) Uani 1 1 d . . . . .
H19A H -0.031485 0.781049 0.314189 0.056 Uiso 1 1 calc R U . . .
H19B H -0.130509 0.721786 0.377578 0.056 Uiso 1 1 calc R U . . .
H19C H 0.041021 0.692686 0.328605 0.056 Uiso 1 1 calc R U . . .
C20 C 0.0124(3) 0.84149(12) 0.46886(13) 0.0331(4) Uani 1 1 d . . . . .
H20A H 0.009096 0.884546 0.426847 0.050 Uiso 1 1 calc R U . . .
H20B H 0.080445 0.858585 0.518318 0.050 Uiso 1 1 calc R U . . .
H20C H -0.106798 0.828546 0.486731 0.050 Uiso 1 1 calc R U . . .
C21 C 0.3475(3) 0.84715(11) 0.29865(11) 0.0285(4) Uani 1 1 d . . . . .
C22 C 0.3120(3) 0.79474(14) 0.21974(12) 0.0367(5) Uani 1 1 d . . . . .
H22A H 0.336323 0.825405 0.168097 0.055 Uiso 1 1 calc R U . . .
H22B H 0.189516 0.777923 0.219700 0.055 Uiso 1 1 calc R U . . .
H22C H 0.387477 0.747659 0.221399 0.055 Uiso 1 1 calc R U . . .
C23 C 0.2282(4) 0.92010(12) 0.29291(14) 0.0428(5) Uani 1 1 d . . . . .
H23A H 0.246448 0.946857 0.238278 0.064 Uiso 1 1 calc R U . . .
H23B H 0.255636 0.956973 0.339298 0.064 Uiso 1 1 calc R U . . .
H23C H 0.106237 0.903149 0.297470 0.064 Uiso 1 1 calc R U . . .
C24 C 0.5387(3) 0.87335(17) 0.29481(17) 0.0515(6) Uani 1 1 d . . . . .
H24A H 0.614404 0.826533 0.299633 0.077 Uiso 1 1 calc R U . . .
H24B H 0.563027 0.910064 0.341749 0.077 Uiso 1 1 calc R U . . .
H24C H 0.560954 0.900218 0.240605 0.077 Uiso 1 1 calc R U . . .
C10 C 0.5801(2) 0.70632(9) 0.52841(11) 0.0215(3) Uani 1 1 d . . . . .
H10 H 0.541381 0.678222 0.479513 0.026 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
P1 C16 1.8485(17) . ?
P1 C21 1.8855(18) . ?
P1 C17 1.8875(18) . ?
N1 C6 1.334(2) . ?
N1 C2 1.339(2) . ?
N2 N3 1.352(2) . ?
N2 C6 1.397(2) . ?
N2 C8 1.446(2) . ?
C2 C3 1.373(3) . ?
C5 C4 1.376(3) . ?
C5 C6 1.399(3) . ?
C4 C3 1.381(3) . ?
N3 C10 1.285(2) . ?
C11 C16 1.410(2) . ?
C11 C12 1.399(2) . ?
C11 C10 1.467(2) . ?
C12 C13 1.382(2) . ?
C13 C14 1.385(3) . ?
C14 C15 1.380(3) . ?
C15 C16 1.407(2) . ?
C17 C20 1.523(3) . ?
C17 C18 1.535(3) . ?
C17 C19 1.532(3) . ?
C21 C23 1.531(3) . ?
C21 C24 1.531(3) . ?
C21 C22 1.546(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C16 P1 C21 105.48(8) . . ?
C16 P1 C17 101.45(8) . . ?
C21 P1 C17 111.25(9) . . ?
C6 N1 C2 117.00(16) . . ?
N3 N2 C6 115.49(14) . . ?
N3 N2 C8 122.04(14) . . ?
C6 N2 C8 122.32(14) . . ?
N1 C2 C3 124.20(17) . . ?
C4 C5 C6 117.93(17) . . ?
C5 C4 C3 119.73(18) . . ?
C10 N3 N2 120.01(14) . . ?
C4 C3 C2 117.96(17) . . ?
N1 C6 C5 123.14(16) . . ?
N1 C6 N2 115.81(16) . . ?
C5 C6 N2 121.04(15) . . ?
C16 C11 C12 119.63(14) . . ?
C16 C11 C10 121.74(14) . . ?
C12 C11 C10 118.63(15) . . ?
C13 C12 C11 121.25(16) . . ?
C14 C13 C12 119.75(16) . . ?
C13 C14 C15 119.62(16) . . ?
C14 C15 C16 122.18(17) . . ?
C15 C16 C11 117.56(15) . . ?
C15 C16 P1 122.97(13) . . ?
C11 C16 P1 119.47(11) . . ?
C20 C17 C18 108.85(16) . . ?
C20 C17 C19 109.41(16) . . ?
C18 C17 C19 108.16(16) . . ?
C20 C17 P1 117.22(13) . . ?
C18 C17 P1 103.43(13) . . ?
C19 C17 P1 109.33(13) . . ?
C23 C21 C24 109.84(19) . . ?
C23 C21 C22 107.60(17) . . ?
C24 C21 C22 107.50(18) . . ?
C23 C21 P1 119.81(14) . . ?
C24 C21 P1 106.02(14) . . ?
C22 C21 P1 105.44(13) . . ?
N3 C10 C11 118.62(15) . . ?

_refine_diff_density_max         0.250
_refine_diff_density_min         -0.193
_refine_diff_density_rms         0.037


_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: CH3CN'
_chemical_properties_physical    Air-sensitive
####################################################################### 
# 
# 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_[PdCl(L3H)]Cl
_database_code_depnum_ccdc_archive 'CCDC 2088969'
loop_
_audit_author_name
_audit_author_address
'Reike Clauss'
;Leipzig University
Germany
;
_audit_update_record             
;
2021-10-02 deposited with the CCDC.	2021-11-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        '[PdCl(L3H)]Cl'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C27 H36 Cl N7 P Pd, Cl'
_chemical_formula_sum            'C27 H36 Cl2 N7 P Pd'
_chemical_formula_weight         666.90

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   22.7246(6)
_cell_length_b                   8.7091(3)
_cell_length_c                   14.9999(4)
_cell_angle_alpha                90
_cell_angle_beta                 99.434(2)
_cell_angle_gamma                90
_cell_volume                     2928.49(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    4789
_cell_measurement_theta_min      2.9530
_cell_measurement_theta_max      30.4500

_exptl_crystal_description       plate
_exptl_crystal_colour            'clear intense yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.513
_exptl_crystal_F_000             1368
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    0.901
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.57473
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.3560
_diffrn_reflns_number            16388
_diffrn_reflns_av_unetI/netI     0.0500
_diffrn_reflns_av_R_equivalents  0.0341
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.817
_diffrn_reflns_theta_max         30.681
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.876
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.876
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.876
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7941
_reflns_number_gt                6339
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0368P)²+0.7037P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7941
_refine_ls_number_parameters     355
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0519
_refine_ls_R_factor_gt           0.0364
_refine_ls_wR_factor_ref         0.0893
_refine_ls_wR_factor_gt          0.0814
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.21977(2) 0.93100(2) 0.40253(2) 0.01774(6) Uani 1 1 d . . . . .
P1 P 0.15217(3) 1.09935(7) 0.33355(4) 0.01785(13) Uani 1 1 d . . . . .
Cl1 Cl 0.24414(3) 1.05893(8) 0.54571(4) 0.02764(14) Uani 1 1 d . . . . .
N1 N 0.52165(9) 0.2312(3) 0.45548(13) 0.0199(4) Uani 1 1 d . . . . .
H1 H 0.4993(13) 0.286(4) 0.4229(18) 0.030(8) Uiso 1 1 d . . . . .
Cl2 Cl 0.47317(3) 0.42100(8) 0.29391(4) 0.02474(13) Uani 1 1 d . . . . .
N2 N 0.43084(9) 0.3607(2) 0.53607(12) 0.0185(4) Uani 1 1 d . . . . .
C2 C 0.27682(11) 0.7006(3) 0.53573(14) 0.0204(5) Uani 1 1 d . . . . .
H2 H 0.251190 0.752322 0.569886 0.025 Uiso 1 1 calc R U . . .
N3 N 0.38759(9) 0.4204(2) 0.57789(12) 0.0196(4) Uani 1 1 d . . . . .
N4 N 0.31216(9) 0.5958(3) 0.57831(12) 0.0204(4) Uani 1 1 d . . . . .
C4 C 0.34962(10) 0.5254(3) 0.53004(14) 0.0180(5) Uani 1 1 d . . . . .
C5 C 0.34973(10) 0.5573(3) 0.43923(14) 0.0177(5) Uani 1 1 d . . . . .
H5 H 0.376592 0.507959 0.406185 0.021 Uiso 1 1 calc R U . . .
N5 N 0.27310(8) 0.7425(2) 0.44877(12) 0.0178(4) Uani 1 1 d . . . . .
N6 N 0.30254(9) 0.6973(3) 0.30894(11) 0.0204(4) Uani 1 1 d . . . . .
C6 C 0.30822(10) 0.6660(3) 0.39891(14) 0.0175(5) Uani 1 1 d . . . . .
C7 C 0.38163(12) 0.3746(3) 0.66969(15) 0.0273(6) Uani 1 1 d . . . . .
H7A H 0.347473 0.427717 0.687862 0.041 Uiso 1 1 calc R U . . .
H7B H 0.418051 0.401987 0.711188 0.041 Uiso 1 1 calc R U . . .
H7C H 0.375388 0.263386 0.671587 0.041 Uiso 1 1 calc R U . . .
N7 N 0.25073(9) 0.7489(3) 0.25474(11) 0.0191(4) Uani 1 1 d . . . . .
C8 C 0.34395(11) 0.6295(3) 0.25498(15) 0.0241(5) Uani 1 1 d . . . . .
H8A H 0.335429 0.519631 0.246646 0.036 Uiso 1 1 calc R U . . .
H8B H 0.384973 0.643287 0.286252 0.036 Uiso 1 1 calc R U . . .
H8C H 0.339177 0.680075 0.195873 0.036 Uiso 1 1 calc R U . . .
C9 C 0.46874(10) 0.2705(3) 0.58249(14) 0.0197(5) Uani 1 1 d . . . . .
H9 H 0.465689 0.248499 0.643597 0.024 Uiso 1 1 calc R U . . .
C10 C 0.51609(10) 0.2021(3) 0.54212(14) 0.0186(5) Uani 1 1 d . . . . .
C11 C 0.55638(11) 0.1018(3) 0.59073(16) 0.0221(5) Uani 1 1 d . . . . .
H11 H 0.553659 0.079166 0.651875 0.027 Uiso 1 1 calc R U . . .
C12 C 0.60058(11) 0.0343(3) 0.55076(17) 0.0248(5) Uani 1 1 d . . . . .
H12 H 0.628555 -0.033191 0.584651 0.030 Uiso 1 1 calc R U . . .
C13 C 0.60399(11) 0.0654(3) 0.46125(17) 0.0248(5) Uani 1 1 d . . . . .
H13 H 0.633690 0.018475 0.432582 0.030 Uiso 1 1 calc R U . . .
C14 C 0.56344(11) 0.1655(3) 0.41493(16) 0.0244(5) Uani 1 1 d . . . . .
H14 H 0.565055 0.188332 0.353455 0.029 Uiso 1 1 calc R U . . .
C15 C 0.21247(10) 0.8360(3) 0.28225(13) 0.0175(5) Uani 1 1 d . . . . .
C16 C 0.16271(10) 0.8808(3) 0.20994(14) 0.0184(5) Uani 1 1 d . . . . .
C17 C 0.14692(10) 0.7951(3) 0.13072(14) 0.0207(5) Uani 1 1 d . . . . .
H17 H 0.165350 0.698731 0.124306 0.025 Uiso 1 1 calc R U . . .
C18 C 0.10459(11) 0.8509(3) 0.06201(15) 0.0245(5) Uani 1 1 d . . . . .
H18 H 0.093912 0.792682 0.008220 0.029 Uiso 1 1 calc R U . . .
C19 C 0.07739(12) 0.9918(3) 0.07094(16) 0.0249(5) Uani 1 1 d . . . . .
H19 H 0.049505 1.031333 0.022211 0.030 Uiso 1 1 calc R U . . .
C20 C 0.09057(11) 1.0742(3) 0.14974(15) 0.0221(5) Uani 1 1 d . . . . .
H20 H 0.070886 1.168856 0.156178 0.027 Uiso 1 1 calc R U . . .
C21 C 0.13307(11) 1.0186(3) 0.22058(15) 0.0200(5) Uani 1 1 d . . . . .
C22 C 0.07986(11) 1.0884(3) 0.37940(15) 0.0215(5) Uani 1 1 d . . . . .
C23 C 0.05419(12) 0.9293(3) 0.35421(17) 0.0290(6) Uani 1 1 d . . . . .
H23A H 0.039121 0.925630 0.289180 0.043 Uiso 1 1 calc R U . . .
H23B H 0.021473 0.908398 0.387690 0.043 Uiso 1 1 calc R U . . .
H23C H 0.085482 0.851884 0.369603 0.043 Uiso 1 1 calc R U . . .
C24 C 0.09266(12) 1.1005(3) 0.48291(16) 0.0264(6) Uani 1 1 d . . . . .
H24A H 0.110205 1.201088 0.500397 0.040 Uiso 1 1 calc R U . . .
H24B H 0.120613 1.019456 0.507401 0.040 Uiso 1 1 calc R U . . .
H24C H 0.055347 1.088771 0.506985 0.040 Uiso 1 1 calc R U . . .
C25 C 0.03388(13) 1.2099(4) 0.34137(18) 0.0347(7) Uani 1 1 d . . . . .
H25A H 0.026010 1.202764 0.275284 0.052 Uiso 1 1 calc R U . . .
H25B H 0.049416 1.312272 0.359304 0.052 Uiso 1 1 calc R U . . .
H25C H -0.003240 1.192557 0.365163 0.052 Uiso 1 1 calc R U . . .
C26 C 0.17983(12) 1.2999(3) 0.32198(16) 0.0270(6) Uani 1 1 d . . . . .
C27 C 0.24353(13) 1.2789(4) 0.3014(2) 0.0391(7) Uani 1 1 d . . . . .
H27A H 0.242276 1.216160 0.246944 0.059 Uiso 1 1 calc R U . . .
H27B H 0.268194 1.227686 0.352564 0.059 Uiso 1 1 calc R U . . .
H27C H 0.260671 1.379622 0.291754 0.059 Uiso 1 1 calc R U . . .
C28 C 0.14430(15) 1.3935(3) 0.24521(18) 0.0368(7) Uani 1 1 d . . . . .
H28A H 0.146847 1.344148 0.187258 0.055 Uiso 1 1 calc R U . . .
H28B H 0.160812 1.497513 0.245662 0.055 Uiso 1 1 calc R U . . .
H28C H 0.102461 1.398894 0.253514 0.055 Uiso 1 1 calc R U . . .
C29 C 0.18271(14) 1.3857(3) 0.41223(17) 0.0332(6) Uani 1 1 d . . . . .
H29A H 0.203667 1.483487 0.409275 0.050 Uiso 1 1 calc R U . . .
H29B H 0.204155 1.322921 0.461271 0.050 Uiso 1 1 calc R U . . .
H29C H 0.142143 1.405498 0.423627 0.050 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
Pd1 C15 1.967(2) . ?
Pd1 N5 2.090(2) . ?
Pd1 P1 2.2492(6) . ?
Pd1 Cl1 2.4023(6) . ?
P1 C21 1.820(2) . ?
P1 C26 1.874(3) . ?
P1 C22 1.885(2) . ?
N1 C14 1.337(3) . ?
N1 C10 1.350(3) . ?
N2 C9 1.284(3) . ?
N2 N3 1.353(3) . ?
C2 N4 1.311(3) . ?
C2 N5 1.344(3) . ?
N3 C4 1.376(3) . ?
N3 C7 1.461(3) . ?
N4 C4 1.351(3) . ?
C4 C5 1.391(3) . ?
C5 C6 1.402(3) . ?
N5 C6 1.355(3) . ?
N6 C6 1.362(3) . ?
N6 N7 1.391(3) . ?
N6 C8 1.463(3) . ?
N7 C15 1.272(3) . ?
C9 C10 1.446(3) . ?
C10 C11 1.384(3) . ?
C11 C12 1.382(3) . ?
C12 C13 1.384(3) . ?
C13 C14 1.372(4) . ?
C15 C16 1.485(3) . ?
C16 C21 1.398(3) . ?
C16 C17 1.399(3) . ?
C17 C18 1.378(3) . ?
C18 C19 1.391(4) . ?
C19 C20 1.373(3) . ?
C20 C21 1.400(3) . ?
C22 C23 1.527(4) . ?
C22 C25 1.530(4) . ?
C22 C24 1.536(3) . ?
C26 C28 1.529(4) . ?
C26 C29 1.538(4) . ?
C26 C27 1.539(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C15 Pd1 N5 86.05(9) . . ?
C15 Pd1 P1 84.48(7) . . ?
N5 Pd1 P1 168.44(6) . . ?
C15 Pd1 Cl1 170.95(7) . . ?
N5 Pd1 Cl1 91.80(5) . . ?
P1 Pd1 Cl1 98.56(2) . . ?
C21 P1 C26 107.84(11) . . ?
C21 P1 C22 103.36(11) . . ?
C26 P1 C22 114.00(12) . . ?
C21 P1 Pd1 102.53(9) . . ?
C26 P1 Pd1 115.85(9) . . ?
C22 P1 Pd1 111.70(8) . . ?
C14 N1 C10 122.9(2) . . ?
C9 N2 N3 117.22(18) . . ?
N4 C2 N5 126.7(2) . . ?
N2 N3 C4 117.03(18) . . ?
N2 N3 C7 121.23(19) . . ?
C4 N3 C7 121.7(2) . . ?
C2 N4 C4 116.36(19) . . ?
N4 C4 N3 114.71(19) . . ?
N4 C4 C5 122.5(2) . . ?
N3 C4 C5 122.8(2) . . ?
C4 C5 C6 116.6(2) . . ?
C2 N5 C6 117.0(2) . . ?
C2 N5 Pd1 118.44(16) . . ?
C6 N5 Pd1 124.39(15) . . ?
C6 N6 N7 125.25(18) . . ?
C6 N6 C8 120.18(19) . . ?
N7 N6 C8 111.51(16) . . ?
N5 C6 N6 118.7(2) . . ?
N5 C6 C5 120.62(19) . . ?
N6 C6 C5 120.7(2) . . ?
C15 N7 N6 124.11(18) . . ?
N2 C9 C10 120.3(2) . . ?
N1 C10 C11 117.9(2) . . ?
N1 C10 C9 121.3(2) . . ?
C11 C10 C9 120.8(2) . . ?
C12 C11 C10 120.3(2) . . ?
C11 C12 C13 119.9(2) . . ?
C14 C13 C12 118.4(2) . . ?
N1 C14 C13 120.6(2) . . ?
N7 C15 C16 113.50(19) . . ?
N7 C15 Pd1 126.08(17) . . ?
C16 C15 Pd1 119.93(17) . . ?
C21 C16 C17 119.6(2) . . ?
C21 C16 C15 117.7(2) . . ?
C17 C16 C15 122.6(2) . . ?
C18 C17 C16 119.9(2) . . ?
C17 C18 C19 120.4(2) . . ?
C20 C19 C18 120.4(2) . . ?
C19 C20 C21 119.9(2) . . ?
C16 C21 C20 119.7(2) . . ?
C16 C21 P1 113.09(17) . . ?
C20 C21 P1 127.0(2) . . ?
C23 C22 C25 109.0(2) . . ?
C23 C22 C24 108.3(2) . . ?
C25 C22 C24 109.5(2) . . ?
C23 C22 P1 106.03(17) . . ?
C25 C22 P1 114.32(18) . . ?
C24 C22 P1 109.47(17) . . ?
C28 C26 C29 110.1(2) . . ?
C28 C26 C27 108.1(2) . . ?
C29 C26 C27 109.1(2) . . ?
C28 C26 P1 115.02(19) . . ?
C29 C26 P1 109.76(18) . . ?
C27 C26 P1 104.4(2) . . ?

_refine_diff_density_max         0.659
_refine_diff_density_min         -1.031
_refine_diff_density_rms         0.091


_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: CH3CN'
####################################################################### 
# 
# 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_[PdClL3]
_database_code_depnum_ccdc_archive 'CCDC 2089004'
loop_
_audit_author_name
_audit_author_address
'Reike Clauss'
;Leipzig University
Germany
;
_audit_update_record             
;
2021-10-02 deposited with the CCDC.	2021-11-30 downloaded from the CCDC.
;


_extra_info                      
; The solid state structure of [PdClL3] ?CHCl3?2H2O contained significant 
electron density in the asymmetric unit which could not resolved sufficiently. 
This density was therefore removed by the SQUEEZE procedure of PLATON.
78 electrons in a void volume of 221 A^3 were removed from the asymmetric unit of 
[PdClL3] ?CH3Cl3?2H2O corresponding to the CHCl3 (58 electrons) and two H2O (20 electrons) solvent molecules.
Therefore, the exact number of lattice solvent molecules should be taken with care.
;


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        PdL3'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C27 H35 Cl N7 P Pd [+ CHCl3, H2O, H2O]'
_chemical_formula_sum            'C27 H35 Cl N7 P Pd [+ CH5Cl3O2]'
_chemical_formula_weight         630.44

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.0708(8)
_cell_length_b                   12.1636(8)
_cell_length_c                   14.5007(9)
_cell_angle_alpha                79.029(6)
_cell_angle_beta                 75.238(6)
_cell_angle_gamma                64.748(6)
_cell_volume                     1700.3(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    4236
_cell_measurement_theta_min      2.8800
_cell_measurement_theta_max      27.9730

_exptl_crystal_description       prism
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.231
_exptl_crystal_F_000             648
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    0.696
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.84956
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.54a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.3560
_diffrn_reflns_number            17024
_diffrn_reflns_av_unetI/netI     0.1065
_diffrn_reflns_av_R_equivalents  0.0721
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.254
_diffrn_reflns_theta_max         29.119
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.849
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.849
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.849
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7761
_reflns_number_gt                5470
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'CrysAlisPro 1.171.40.54a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.54a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.54a (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0757P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7761
_refine_ls_number_parameters     342
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0906
_refine_ls_R_factor_gt           0.0615
_refine_ls_wR_factor_ref         0.1564
_refine_ls_wR_factor_gt          0.1420
_refine_ls_goodness_of_fit_ref   0.984
_refine_ls_restrained_S_all      0.984
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.46836(4) 0.44131(3) 0.72489(3) 0.02251(13) Uani 1 1 d . . . . .
Cl1 Cl 0.66798(13) 0.36456(12) 0.79566(9) 0.0308(3) Uani 1 1 d . . . . .
P1 P 0.35543(13) 0.34699(12) 0.83975(9) 0.0242(3) Uani 1 1 d . . . . .
N1 N 0.6817(6) 1.1360(4) 0.2800(3) 0.0505(14) Uani 1 1 d . . . . .
N3 N 0.7336(5) 0.7671(4) 0.4600(3) 0.0343(11) Uani 1 1 d . . . . .
C2 C 0.6854(5) 0.5122(5) 0.5952(3) 0.0257(11) Uani 1 1 d . . . . .
H2 H 0.739841 0.436814 0.625164 0.031 Uiso 1 1 calc R U . . .
N2 N 0.6535(5) 0.8723(4) 0.4168(3) 0.0349(11) Uani 1 1 d . . . . .
N4 N 0.7503(4) 0.5816(4) 0.5472(3) 0.0294(10) Uani 1 1 d . . . . .
C4 C 0.6714(6) 0.6878(5) 0.5034(3) 0.0284(12) Uani 1 1 d . . . . .
N5 N 0.5545(4) 0.5334(3) 0.6072(3) 0.0225(9) Uani 1 1 d . . . . .
C5 C 0.5381(5) 0.7146(5) 0.5019(3) 0.0284(11) Uani 1 1 d . . . . .
H5 H 0.487285 0.785063 0.465175 0.034 Uiso 1 1 calc R U . . .
N6 N 0.3474(4) 0.6601(4) 0.5567(3) 0.0276(9) Uani 1 1 d . . . . .
C6 C 0.4791(5) 0.6349(4) 0.5562(3) 0.0250(10) Uani 1 1 d . . . . .
C9 C 0.7008(6) 0.9545(5) 0.3778(4) 0.0371(13) Uani 1 1 d . . . . .
H9 H 0.790852 0.941843 0.380107 0.045 Uiso 1 1 calc R U . . .
C8 C 0.2717(6) 0.7642(5) 0.4952(4) 0.0379(14) Uani 1 1 d . . . . .
H8A H 0.318912 0.754597 0.428259 0.057 Uiso 1 1 calc R U . . .
H8B H 0.265880 0.839872 0.513877 0.057 Uiso 1 1 calc R U . . .
H8C H 0.179747 0.767744 0.502152 0.057 Uiso 1 1 calc R U . . .
C7 C 0.8717(6) 0.7438(5) 0.4666(4) 0.0434(15) Uani 1 1 d . . . . .
H7A H 0.926823 0.744768 0.402019 0.065 Uiso 1 1 calc R U . . .
H7B H 0.911631 0.663679 0.501576 0.065 Uiso 1 1 calc R U . . .
H7C H 0.869478 0.807109 0.500605 0.065 Uiso 1 1 calc R U . . .
N7 N 0.2720(4) 0.5921(4) 0.6020(3) 0.0261(9) Uani 1 1 d . . . . .
C19 C -0.0104(5) 0.3758(5) 0.7934(4) 0.0346(13) Uani 1 1 d . . . . .
H19 H -0.080617 0.347674 0.822095 0.042 Uiso 1 1 calc R U . . .
C18 C -0.0222(5) 0.4560(5) 0.7115(4) 0.0335(12) Uani 1 1 d . . . . .
H18 H -0.100978 0.483608 0.684424 0.040 Uiso 1 1 calc R U . . .
C17 C 0.0801(5) 0.4963(5) 0.6688(4) 0.0323(12) Uani 1 1 d . . . . .
H17 H 0.071878 0.550502 0.611944 0.039 Uiso 1 1 calc R U . . .
C16 C 0.1958(5) 0.4580(4) 0.7086(3) 0.0248(10) Uani 1 1 d . . . . .
C15 C 0.3038(5) 0.5057(4) 0.6686(3) 0.0223(10) Uani 1 1 d . . . . .
C11 C 0.4769(7) 1.0983(5) 0.3350(4) 0.0423(15) Uani 1 1 d . . . . .
H11 H 0.434340 1.045994 0.370865 0.051 Uiso 1 1 calc R U . . .
C12 C 0.4028(8) 1.2061(5) 0.2873(4) 0.0510(17) Uani 1 1 d . . . . .
H12 H 0.308473 1.230095 0.289593 0.061 Uiso 1 1 calc R U . . .
C10 C 0.6138(7) 1.0669(5) 0.3301(4) 0.0378(14) Uani 1 1 d . . . . .
C14 C 0.6073(8) 1.2411(6) 0.2354(4) 0.0533(19) Uani 1 1 d . . . . .
H14 H 0.651958 1.292686 0.201604 0.064 Uiso 1 1 calc R U . . .
C20 C 0.1032(5) 0.3364(5) 0.8336(4) 0.0321(12) Uani 1 1 d . . . . .
H20 H 0.110739 0.281422 0.890028 0.038 Uiso 1 1 calc R U . . .
C21 C 0.2077(5) 0.3773(5) 0.7912(3) 0.0282(11) Uani 1 1 d . . . . .
C22 C 0.2830(5) 0.4186(5) 0.9566(3) 0.0292(11) Uani 1 1 d . . . . .
C23 C 0.1724(6) 0.5425(5) 0.9349(4) 0.0375(13) Uani 1 1 d . . . . .
H23A H 0.208109 0.584740 0.877271 0.056 Uiso 1 1 calc R U . . .
H23B H 0.143170 0.591358 0.989146 0.056 Uiso 1 1 calc R U . . .
H23C H 0.094533 0.531285 0.924363 0.056 Uiso 1 1 calc R U . . .
C24 C 0.2231(6) 0.3440(5) 1.0372(4) 0.0373(13) Uani 1 1 d . . . . .
H24A H 0.153667 0.329646 1.016647 0.056 Uiso 1 1 calc R U . . .
H24B H 0.181513 0.389015 1.094307 0.056 Uiso 1 1 calc R U . . .
H24C H 0.295640 0.265493 1.052315 0.056 Uiso 1 1 calc R U . . .
C25 C 0.3940(6) 0.4388(6) 0.9877(4) 0.0383(13) Uani 1 1 d . . . . .
H25A H 0.464669 0.359667 1.004007 0.057 Uiso 1 1 calc R U . . .
H25B H 0.353674 0.485699 1.043795 0.057 Uiso 1 1 calc R U . . .
H25C H 0.434459 0.484040 0.935146 0.057 Uiso 1 1 calc R U . . .
C26 C 0.4521(5) 0.1776(5) 0.8538(3) 0.0281(11) Uani 1 1 d . . . . .
C27 C 0.3627(6) 0.1049(5) 0.8852(4) 0.0390(14) Uani 1 1 d . . . . .
H27A H 0.307059 0.121605 0.837314 0.058 Uiso 1 1 calc R U . . .
H27B H 0.303231 0.128877 0.947123 0.058 Uiso 1 1 calc R U . . .
H27C H 0.420613 0.017469 0.891217 0.058 Uiso 1 1 calc R U . . .
C28 C 0.5502(6) 0.1420(5) 0.9225(4) 0.0351(13) Uani 1 1 d . . . . .
H28A H 0.607914 0.054487 0.922223 0.053 Uiso 1 1 calc R U . . .
H28B H 0.498013 0.159913 0.987357 0.053 Uiso 1 1 calc R U . . .
H28C H 0.607539 0.188632 0.901809 0.053 Uiso 1 1 calc R U . . .
C29 C 0.5358(6) 0.1439(5) 0.7542(4) 0.0337(12) Uani 1 1 d . . . . .
H29A H 0.475302 0.174894 0.707843 0.051 Uiso 1 1 calc R U . . .
H29B H 0.582567 0.054925 0.754920 0.051 Uiso 1 1 calc R U . . .
H29C H 0.603252 0.180330 0.735936 0.051 Uiso 1 1 calc R U . . .
C13 C 0.4721(9) 1.2800(6) 0.2347(4) 0.056(2) Uani 1 1 d . . . . .
H13 H 0.425778 1.354688 0.199928 0.067 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
Pd1 C15 1.974(5) . ?
Pd1 N5 2.105(3) . ?
Pd1 P1 2.2557(12) . ?
Pd1 Cl1 2.4164(12) . ?
P1 C21 1.811(5) . ?
P1 C26 1.871(5) . ?
P1 C22 1.883(5) . ?
N1 C14 1.338(8) . ?
N1 C10 1.351(6) . ?
N3 N2 1.351(6) . ?
N3 C4 1.384(5) . ?
N3 C7 1.456(7) . ?
C2 N4 1.324(5) . ?
C2 N5 1.329(6) . ?
N2 C9 1.294(6) . ?
N4 C4 1.358(6) . ?
C4 C5 1.373(7) . ?
N5 C6 1.363(6) . ?
C5 C6 1.405(6) . ?
N6 C6 1.354(6) . ?
N6 N7 1.384(5) . ?
N6 C8 1.466(6) . ?
C9 C10 1.460(8) . ?
N7 C15 1.278(5) . ?
C19 C20 1.379(7) . ?
C19 C18 1.382(7) . ?
C18 C17 1.381(6) . ?
C17 C16 1.397(6) . ?
C16 C21 1.393(6) . ?
C16 C15 1.488(6) . ?
C11 C12 1.377(8) . ?
C11 C10 1.382(8) . ?
C12 C13 1.417(9) . ?
C14 C13 1.366(10) . ?
C20 C21 1.406(6) . ?
C22 C23 1.520(7) . ?
C22 C24 1.532(6) . ?
C22 C25 1.535(7) . ?
C26 C29 1.527(7) . ?
C26 C27 1.528(6) . ?
C26 C28 1.531(6) . ?

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
C15 Pd1 N5 88.00(16) . . ?
C15 Pd1 P1 84.74(12) . . ?
N5 Pd1 P1 172.52(11) . . ?
C15 Pd1 Cl1 179.12(15) . . ?
N5 Pd1 Cl1 92.27(11) . . ?
P1 Pd1 Cl1 95.01(4) . . ?
C21 P1 C26 107.8(2) . . ?
C21 P1 C22 104.5(2) . . ?
C26 P1 C22 113.7(2) . . ?
C21 P1 Pd1 102.08(15) . . ?
C26 P1 Pd1 112.73(17) . . ?
C22 P1 Pd1 114.73(15) . . ?
C14 N1 C10 115.8(6) . . ?
N2 N3 C4 115.1(4) . . ?
N2 N3 C7 122.1(4) . . ?
C4 N3 C7 122.7(4) . . ?
N4 C2 N5 128.9(5) . . ?
C9 N2 N3 119.6(5) . . ?
C2 N4 C4 114.7(4) . . ?
N4 C4 C5 122.0(4) . . ?
N4 C4 N3 115.9(4) . . ?
C5 C4 N3 122.1(5) . . ?
C2 N5 C6 115.7(4) . . ?
C2 N5 Pd1 118.9(3) . . ?
C6 N5 Pd1 123.4(3) . . ?
C4 C5 C6 118.2(4) . . ?
C6 N6 N7 128.5(4) . . ?
C6 N6 C8 119.8(4) . . ?
N7 N6 C8 111.4(4) . . ?
N6 C6 N5 120.8(4) . . ?
N6 C6 C5 119.3(4) . . ?
N5 C6 C5 119.9(4) . . ?
N2 C9 C10 119.0(5) . . ?
C15 N7 N6 125.5(4) . . ?
C20 C19 C18 120.2(4) . . ?
C17 C18 C19 120.3(5) . . ?
C18 C17 C16 120.5(4) . . ?
C21 C16 C17 119.3(4) . . ?
C21 C16 C15 118.5(4) . . ?
C17 C16 C15 122.2(4) . . ?
N7 C15 C16 112.6(4) . . ?
N7 C15 Pd1 127.5(3) . . ?
C16 C15 Pd1 119.8(3) . . ?
C12 C11 C10 119.4(5) . . ?
C11 C12 C13 117.7(7) . . ?
N1 C10 C11 123.8(5) . . ?
N1 C10 C9 112.9(5) . . ?
C11 C10 C9 123.4(4) . . ?
N1 C14 C13 125.1(6) . . ?
C19 C20 C21 120.2(4) . . ?
C16 C21 C20 119.6(4) . . ?
C16 C21 P1 113.9(3) . . ?
C20 C21 P1 126.2(4) . . ?
C23 C22 C24 110.0(4) . . ?
C23 C22 C25 108.5(4) . . ?
C24 C22 C25 109.6(4) . . ?
C23 C22 P1 105.4(3) . . ?
C24 C22 P1 113.7(3) . . ?
C25 C22 P1 109.4(4) . . ?
C29 C26 C27 107.7(4) . . ?
C29 C26 C28 108.4(4) . . ?
C27 C26 C28 109.9(4) . . ?
C29 C26 P1 105.1(3) . . ?
C27 C26 P1 114.4(4) . . ?
C28 C26 P1 111.0(3) . . ?
C14 C13 C12 118.2(6) . . ?

_refine_diff_density_max         3.108
_refine_diff_density_min         -1.128
_refine_diff_density_rms         0.127



_exptl_crystal_recrystallization_method 
'Slow solvent vaporisation of CHCl3 solution'
####################################################################### 
# 
# 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_L2
_database_code_depnum_ccdc_archive 'CCDC 2089758'
loop_
_audit_author_name
_audit_author_address
'Peter Loennecke'
;Leipzig University
Germany
;
_audit_update_record             
;
2021-10-02 deposited with the CCDC.	2021-11-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        L2
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C27 H28 N7 P'
_chemical_formula_sum            'C27 H28 N7 P'
_chemical_formula_weight         481.53

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

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                   17.0088(5)
_cell_length_b                   7.0047(2)
_cell_length_c                   21.5441(7)
_cell_angle_alpha                90
_cell_angle_beta                 105.117(3)
_cell_angle_gamma                90
_cell_volume                     2477.97(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    5873
_cell_measurement_theta_min      2.8610
_cell_measurement_theta_max      30.0330

_exptl_crystal_description       plate
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.291
_exptl_crystal_F_000             1016
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.60
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    0.141
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.78669
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.74a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.3560
_diffrn_reflns_number            26330
_diffrn_reflns_av_unetI/netI     0.0366
_diffrn_reflns_av_R_equivalents  0.0368
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.481
_diffrn_reflns_theta_max         30.095
_diffrn_reflns_theta_full        28.285
_diffrn_measured_fraction_theta_max 0.934
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.934
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.934
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6794
_reflns_number_gt                5114
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'CrysAlisPro 1.171.40.74a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.74a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.74a (Rigaku OD, 2020)'
_computing_structure_solution    SHELXT-2018-2
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    
;
 ORTEP3 for Windows
 L. J. Farrugia, J. Appl. Crystallogr. 1997, 30, 565.
 or
 DIAMOND Version 4.5.3
 K. Brandenburg, Crystal Impact GbR, Bonn, Germany
;
_computing_publication_material  
;
 WINGX
 L.J. Farrugia,
 J. Appl. Cryst., 2012, 45, 849-854.
;
_refine_special_details          
;
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0503P)²+0.9426P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    refall
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6794
_refine_ls_number_parameters     428
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0703
_refine_ls_R_factor_gt           0.0479
_refine_ls_wR_factor_ref         0.1221
_refine_ls_wR_factor_gt          0.1096
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
P1 P 0.49327(2) 0.52109(6) 0.86020(2) 0.02659(11) Uani 1 1 d . . . . .
N1 N 0.72815(7) 0.67729(17) 0.81049(6) 0.0253(3) Uani 1 1 d . . . . .
N2 N 0.80088(8) 0.68625(19) 0.79390(7) 0.0279(3) Uani 1 1 d . . . . .
N3 N 0.86501(8) 0.66286(18) 0.71182(7) 0.0300(3) Uani 1 1 d . . . . .
N4 N 0.78924(8) 0.66112(18) 0.60125(7) 0.0307(3) Uani 1 1 d . . . . .
N5 N 0.64872(8) 0.69194(19) 0.57095(7) 0.0311(3) Uani 1 1 d . . . . .
N6 N 0.58046(8) 0.72720(19) 0.59020(6) 0.0293(3) Uani 1 1 d . . . . .
N7 N 0.36970(9) 0.8096(2) 0.52766(7) 0.0378(3) Uani 1 1 d . . . . .
C1 C 0.57505(9) 0.6334(2) 0.83135(8) 0.0263(3) Uani 1 1 d . . . . .
C2 C 0.64960(9) 0.6661(2) 0.88759(8) 0.0269(3) Uani 1 1 d . . . . .
C3 C 0.72832(9) 0.6882(2) 0.86936(8) 0.0266(3) Uani 1 1 d . . . . .
C4 C 0.79441(9) 0.6776(2) 0.72913(8) 0.0257(3) Uani 1 1 d . . . . .
C5 C 0.71919(10) 0.6856(2) 0.68412(8) 0.0263(3) Uani 1 1 d . . . . .
C6 C 0.72021(9) 0.6791(2) 0.62024(8) 0.0270(3) Uani 1 1 d . . . . .
C7 C 0.85643(10) 0.6547(2) 0.64887(9) 0.0319(4) Uani 1 1 d . . . . .
C8 C 0.51156(10) 0.7514(2) 0.54903(8) 0.0314(3) Uani 1 1 d . . . . .
C9 C 0.44043(10) 0.7939(2) 0.57297(8) 0.0301(3) Uani 1 1 d . . . . .
C10 C 0.44589(11) 0.8167(2) 0.63801(8) 0.0339(4) Uani 1 1 d . . . . .
C11 C 0.37648(12) 0.8556(3) 0.65709(10) 0.0389(4) Uani 1 1 d . . . . .
C12 C 0.30310(11) 0.8706(3) 0.61094(10) 0.0387(4) Uani 1 1 d . . . . .
C13 C 0.30319(11) 0.8468(3) 0.54811(10) 0.0414(4) Uani 1 1 d . . . . .
C14 C 0.41439(9) 0.4866(2) 0.78505(8) 0.0266(3) Uani 1 1 d . . . . .
C15 C 0.43349(11) 0.3797(2) 0.73630(8) 0.0336(4) Uani 1 1 d . . . . .
C16 C 0.37415(12) 0.3399(3) 0.68013(9) 0.0393(4) Uani 1 1 d . . . . .
C17 C 0.29524(11) 0.4023(3) 0.67229(9) 0.0406(4) Uani 1 1 d . . . . .
C18 C 0.27530(11) 0.5048(3) 0.72062(9) 0.0376(4) Uani 1 1 d . . . . .
C19 C 0.33453(10) 0.5472(2) 0.77664(9) 0.0314(3) Uani 1 1 d . . . . .
C20 C 0.45168(9) 0.7166(2) 0.89767(7) 0.0277(3) Uani 1 1 d . . . . .
C21 C 0.44722(10) 0.9052(2) 0.87717(9) 0.0342(4) Uani 1 1 d . . . . .
C22 C 0.41506(11) 1.0445(3) 0.90911(11) 0.0445(5) Uani 1 1 d . . . . .
C23 C 0.38582(11) 0.9952(3) 0.96121(10) 0.0474(5) Uani 1 1 d . . . . .
C24 C 0.38862(12) 0.8095(4) 0.98150(9) 0.0473(5) Uani 1 1 d . . . . .
C25 C 0.42212(11) 0.6706(3) 0.95049(8) 0.0372(4) Uani 1 1 d . . . . .
C26 C 0.87810(10) 0.6987(3) 0.84221(9) 0.0318(3) Uani 1 1 d . . . . .
C27 C 0.64706(13) 0.6810(3) 0.50339(9) 0.0381(4) Uani 1 1 d . . . . .
H1A H 0.5886(11) 0.545(3) 0.8008(9) 0.037(5) Uiso 1 1 d . . . . .
H1B H 0.5560(11) 0.754(3) 0.8062(9) 0.038(5) Uiso 1 1 d . . . . .
H2A H 0.6563(11) 0.557(3) 0.9188(9) 0.035(5) Uiso 1 1 d . . . . .
H2B H 0.6390(10) 0.774(3) 0.9121(8) 0.031(5) Uiso 1 1 d . . . . .
H3 H 0.7775(11) 0.704(3) 0.9036(9) 0.034(5) Uiso 1 1 d . . . . .
H5 H 0.6725(11) 0.697(3) 0.6975(9) 0.034(5) Uiso 1 1 d . . . . .
H7 H 0.9074(11) 0.641(2) 0.6360(8) 0.032(5) Uiso 1 1 d . . . . .
H8 H 0.5032(11) 0.746(3) 0.5027(9) 0.037(5) Uiso 1 1 d . . . . .
H10 H 0.4985(12) 0.807(3) 0.6688(10) 0.041(5) Uiso 1 1 d . . . . .
H11 H 0.3797(13) 0.876(3) 0.7014(11) 0.052(6) Uiso 1 1 d . . . . .
H12 H 0.2526(13) 0.894(3) 0.6237(10) 0.046(5) Uiso 1 1 d . . . . .
H13 H 0.2527(14) 0.861(3) 0.5147(11) 0.058(6) Uiso 1 1 d . . . . .
H15 H 0.4902(12) 0.333(3) 0.7417(9) 0.036(5) Uiso 1 1 d . . . . .
H16 H 0.3898(12) 0.266(3) 0.6472(10) 0.048(6) Uiso 1 1 d . . . . .
H17 H 0.2536(13) 0.376(3) 0.6321(10) 0.053(6) Uiso 1 1 d . . . . .
H18 H 0.2206(12) 0.549(3) 0.7146(9) 0.042(5) Uiso 1 1 d . . . . .
H19 H 0.3188(11) 0.624(3) 0.8104(9) 0.037(5) Uiso 1 1 d . . . . .
H21 H 0.4668(12) 0.942(3) 0.8398(10) 0.040(5) Uiso 1 1 d . . . . .
H22 H 0.4144(14) 1.174(3) 0.8930(11) 0.057(6) Uiso 1 1 d . . . . .
H23 H 0.3634(14) 1.090(4) 0.9828(11) 0.065(7) Uiso 1 1 d . . . . .
H24 H 0.3693(14) 0.776(3) 1.0172(12) 0.061(7) Uiso 1 1 d . . . . .
H25 H 0.4263(13) 0.536(3) 0.9657(10) 0.054(6) Uiso 1 1 d . . . . .
H26A H 0.8845(11) 0.599(3) 0.8735(9) 0.041(5) Uiso 1 1 d . . . . .
H26B H 0.8814(12) 0.820(3) 0.8677(10) 0.045(6) Uiso 1 1 d . . . . .
H26C H 0.9211(13) 0.696(3) 0.8193(10) 0.049(6) Uiso 1 1 d . . . . .
H27A H 0.6279(13) 0.806(3) 0.4816(10) 0.048(6) Uiso 1 1 d . . . . .
H27B H 0.6109(12) 0.575(3) 0.4832(10) 0.047(6) Uiso 1 1 d . . . . .
H27C H 0.7017(14) 0.655(3) 0.4993(10) 0.054(6) Uiso 1 1 d . . . . .


_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
P1 C20 1.8236(16) . ?
P1 C14 1.8292(16) . ?
P1 C1 1.8415(16) . ?
N1 C3 1.270(2) . ?
N1 N2 1.3757(17) . ?
N2 C4 1.372(2) . ?
N2 C26 1.450(2) . ?
N3 C7 1.327(2) . ?
N3 C4 1.3511(19) . ?
N4 C7 1.322(2) . ?
N4 C6 1.3462(19) . ?
N5 N6 1.3534(18) . ?
N5 C6 1.393(2) . ?
N5 C27 1.451(2) . ?
N6 C8 1.283(2) . ?
N7 C9 1.342(2) . ?
N7 C13 1.342(2) . ?
C1 C2 1.525(2) . ?
C1 H1A 0.975(19) . ?
C1 H1B 1.01(2) . ?
C2 C3 1.499(2) . ?
C2 H2A 1.006(19) . ?
C2 H2B 0.963(18) . ?
C3 H3 0.967(19) . ?
C4 C5 1.390(2) . ?
C5 C6 1.382(2) . ?
C5 H5 0.916(19) . ?
C7 H7 0.982(18) . ?
C8 C9 1.464(2) . ?
C8 H8 0.972(19) . ?
C9 C10 1.389(2) . ?
C10 C11 1.375(3) . ?
C10 H10 0.97(2) . ?
C11 C12 1.382(3) . ?
C11 H11 0.95(2) . ?
C12 C13 1.364(3) . ?
C12 H12 0.98(2) . ?
C13 H13 0.97(2) . ?
C14 C19 1.389(2) . ?
C14 C15 1.395(2) . ?
C15 C16 1.387(2) . ?
C15 H15 0.996(19) . ?
C16 C17 1.379(3) . ?
C16 H16 0.97(2) . ?
C17 C18 1.378(3) . ?
C17 H17 0.98(2) . ?
C18 C19 1.388(2) . ?
C18 H18 0.96(2) . ?
C19 H19 0.996(19) . ?
C20 C21 1.389(2) . ?
C20 C25 1.396(2) . ?
C21 C22 1.386(3) . ?
C21 H21 0.984(19) . ?
C22 C23 1.385(3) . ?
C22 H22 0.97(2) . ?
C23 C24 1.369(3) . ?
C23 H23 0.95(2) . ?
C24 C25 1.385(3) . ?
C24 H24 0.94(2) . ?
C25 H25 0.99(2) . ?
C26 H26A 0.96(2) . ?
C26 H26B 1.00(2) . ?
C26 H26C 0.98(2) . ?
C27 H27A 1.01(2) . ?
C27 H27B 0.99(2) . ?
C27 H27C 0.97(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
C20 P1 C14 102.20(7) . . ?
C20 P1 C1 104.06(7) . . ?
C14 P1 C1 101.65(7) . . ?
C3 N1 N2 119.26(13) . . ?
C4 N2 N1 115.03(12) . . ?
C4 N2 C26 123.37(13) . . ?
N1 N2 C26 121.58(13) . . ?
C7 N3 C4 114.62(14) . . ?
C7 N4 C6 114.41(14) . . ?
N6 N5 C6 115.23(13) . . ?
N6 N5 C27 121.56(14) . . ?
C6 N5 C27 123.09(14) . . ?
C8 N6 N5 120.93(14) . . ?
C9 N7 C13 116.72(16) . . ?
C2 C1 P1 109.92(11) . . ?
C2 C1 H1A 109.7(11) . . ?
P1 C1 H1A 106.6(11) . . ?
C2 C1 H1B 112.7(11) . . ?
P1 C1 H1B 111.9(11) . . ?
H1A C1 H1B 105.7(15) . . ?
C3 C2 C1 114.95(13) . . ?
C3 C2 H2A 107.5(10) . . ?
C1 C2 H2A 110.0(11) . . ?
C3 C2 H2B 111.7(11) . . ?
C1 C2 H2B 108.5(10) . . ?
H2A C2 H2B 103.6(14) . . ?
N1 C3 C2 119.09(14) . . ?
N1 C3 H3 123.1(11) . . ?
C2 C3 H3 117.7(11) . . ?
N3 C4 N2 116.27(14) . . ?
N3 C4 C5 122.20(15) . . ?
N2 C4 C5 121.52(13) . . ?
C6 C5 C4 116.44(14) . . ?
C6 C5 H5 123.5(12) . . ?
C4 C5 H5 120.0(12) . . ?
N4 C6 C5 122.97(15) . . ?
N4 C6 N5 115.57(14) . . ?
C5 C6 N5 121.46(14) . . ?
N4 C7 N3 129.34(15) . . ?
N4 C7 H7 115.6(11) . . ?
N3 C7 H7 115.0(11) . . ?
N6 C8 C9 118.23(15) . . ?
N6 C8 H8 124.6(11) . . ?
C9 C8 H8 117.2(11) . . ?
N7 C9 C10 122.39(16) . . ?
N7 C9 C8 115.28(15) . . ?
C10 C9 C8 122.33(15) . . ?
C11 C10 C9 119.20(17) . . ?
C11 C10 H10 121.4(12) . . ?
C9 C10 H10 119.4(12) . . ?
C10 C11 C12 119.00(18) . . ?
C10 C11 H11 120.1(13) . . ?
C12 C11 H11 120.9(13) . . ?
C13 C12 C11 118.03(18) . . ?
C13 C12 H12 121.7(12) . . ?
C11 C12 H12 120.2(12) . . ?
N7 C13 C12 124.65(17) . . ?
N7 C13 H13 115.7(13) . . ?
C12 C13 H13 119.6(13) . . ?
C19 C14 C15 118.52(15) . . ?
C19 C14 P1 122.79(12) . . ?
C15 C14 P1 118.43(12) . . ?
C16 C15 C14 120.35(16) . . ?
C16 C15 H15 119.8(11) . . ?
C14 C15 H15 119.8(11) . . ?
C17 C16 C15 120.43(17) . . ?
C17 C16 H16 121.6(12) . . ?
C15 C16 H16 117.9(12) . . ?
C18 C17 C16 119.73(17) . . ?
C18 C17 H17 120.0(13) . . ?
C16 C17 H17 120.2(13) . . ?
C17 C18 C19 120.19(17) . . ?
C17 C18 H18 119.2(12) . . ?
C19 C18 H18 120.6(12) . . ?
C18 C19 C14 120.75(16) . . ?
C18 C19 H19 118.6(11) . . ?
C14 C19 H19 120.7(11) . . ?
C21 C20 C25 118.51(16) . . ?
C21 C20 P1 124.68(12) . . ?
C25 C20 P1 116.81(13) . . ?
C22 C21 C20 120.51(18) . . ?
C22 C21 H21 119.0(12) . . ?
C20 C21 H21 120.5(11) . . ?
C23 C22 C21 119.9(2) . . ?
C23 C22 H22 123.5(13) . . ?
C21 C22 H22 116.6(14) . . ?
C24 C23 C22 120.37(18) . . ?
C24 C23 H23 119.6(15) . . ?
C22 C23 H23 120.0(15) . . ?
C23 C24 C25 119.89(19) . . ?
C23 C24 H24 120.6(14) . . ?
C25 C24 H24 119.5(15) . . ?
C24 C25 C20 120.78(19) . . ?
C24 C25 H25 120.7(13) . . ?
C20 C25 H25 118.5(12) . . ?
N2 C26 H26A 112.1(12) . . ?
N2 C26 H26B 110.8(11) . . ?
H26A C26 H26B 104.5(16) . . ?
N2 C26 H26C 106.9(12) . . ?
H26A C26 H26C 112.1(17) . . ?
H26B C26 H26C 110.5(17) . . ?
N5 C27 H27A 109.9(12) . . ?
N5 C27 H27B 109.1(12) . . ?
H27A C27 H27B 111.3(17) . . ?
N5 C27 H27C 109.3(13) . . ?
H27A C27 H27C 108.6(17) . . ?
H27B C27 H27C 108.6(17) . . ?

_refine_diff_density_max         0.376
_refine_diff_density_min         -0.404
_refine_diff_density_rms         0.048


_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: CH3CN'
_chemical_properties_physical    Air-sensitive,Oxygen-sensitive
####################################################################### 
# 
# 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_[MnPdL3(SO3CF3)3(CH3CN)]
_database_code_depnum_ccdc_archive 'CCDC 2088989'
loop_
_audit_author_name
_audit_author_address
'Reike Clauss'
;Leipzig University
Germany
;
_audit_update_record             
;
2021-10-02 deposited with the CCDC.	2021-11-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        "[MnPdL3'(SO3CF3)3(CH3CN)]"
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H38 F9 Mn N8 O9 P Pd S3, C H2 Cl2'
_chemical_formula_sum            'C33 H40 Cl2 F9 Mn N8 O9 P Pd S3'
_chemical_formula_weight         1223.12

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   11.2352(2)
_cell_length_b                   16.2354(4)
_cell_length_c                   25.9793(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4738.83(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    6769
_cell_measurement_theta_min      2.1970
_cell_measurement_theta_max      29.8560

_exptl_crystal_description       prism
_exptl_crystal_colour            'clear pale yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.714
_exptl_crystal_F_000             2460
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    1.018
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.60888
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.3560
_diffrn_reflns_number            17162
_diffrn_reflns_av_unetI/netI     0.0572
_diffrn_reflns_av_R_equivalents  0.0289
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         1.975
_diffrn_reflns_theta_max         30.231
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.897
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.897
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.811
_diffrn_reflns_point_group_measured_fraction_full 0.931
_reflns_number_total             11428
_reflns_number_gt                9212
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.648
_reflns_Friedel_fraction_max     0.707
_reflns_Friedel_fraction_full    0.844

_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.
;

_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0490P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 3095 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.000(13)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         11428
_refine_ls_number_parameters     641
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.0593
_refine_ls_R_factor_gt           0.0417
_refine_ls_wR_factor_ref         0.0988
_refine_ls_wR_factor_gt          0.0906
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_restrained_S_all      1.011
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.30483(3) 0.29688(3) 0.18050(2) 0.02832(10) Uani 1 1 d . . . . .
Mn1 Mn 0.22154(6) 0.34165(5) 0.40746(3) 0.02443(17) Uani 1 1 d . . . . .
S1 S -0.04830(11) 0.34300(9) 0.36282(5) 0.0299(3) Uani 1 1 d . . . . .
P1 P 0.23305(12) 0.30974(9) 0.09954(5) 0.0278(3) Uani 1 1 d . . . . .
F1 F -0.0317(4) 0.5020(2) 0.34804(19) 0.0639(12) Uani 1 1 d . . . . .
O1 O 0.0784(3) 0.3348(2) 0.35115(15) 0.0331(9) Uani 1 1 d . . . . .
N1 N 0.2190(4) 0.3564(2) 0.49344(15) 0.0238(8) Uani 1 1 d . . . . .
S2 S 0.22776(12) 0.13700(9) 0.42343(5) 0.0312(3) Uani 1 1 d . . . . .
F2 F -0.0628(4) 0.4319(3) 0.27943(15) 0.0628(11) Uani 1 1 d . . . . .
O2 O -0.0729(4) 0.3598(3) 0.41590(15) 0.0482(11) Uani 1 1 d . . . . .
C2 C 0.3155(4) 0.3187(3) 0.29350(17) 0.0279(11) Uani 1 1 d . . . . .
H2 H 0.232243 0.320534 0.287295 0.034 Uiso 1 1 calc R U . . .
N2 N 0.4119(4) 0.3374(3) 0.43549(15) 0.0272(9) Uani 1 1 d . . . . .
F3 F -0.2056(3) 0.4507(3) 0.33363(19) 0.0703(13) Uani 1 1 d . . . . .
O3 O -0.1216(3) 0.2825(2) 0.33837(14) 0.0361(9) Uani 1 1 d . . . . .
S3 S 0.23754(15) 0.53890(10) 0.36245(6) 0.0416(4) Uani 1 1 d . . . . .
N3 N 0.5041(4) 0.3296(3) 0.40143(16) 0.0283(10) Uani 1 1 d . . . . .
F4 F 0.2299(4) 0.0246(2) 0.35115(14) 0.0610(11) Uani 1 1 d . . . . .
O4 O 0.1666(3) 0.2152(2) 0.42510(13) 0.0323(8) Uani 1 1 d . . . . .
C4 C 0.4701(4) 0.3223(4) 0.35063(19) 0.0281(12) Uani 1 1 d . . . . .
N4 N 0.3498(4) 0.3231(3) 0.34207(15) 0.0284(10) Uani 1 1 d . . . . .
F5 F 0.0722(4) 0.0984(3) 0.35307(15) 0.0582(11) Uani 1 1 d . . . . .
O5 O 0.3548(4) 0.1440(3) 0.42225(18) 0.0494(11) Uani 1 1 d . . . . .
C5 C 0.5484(4) 0.3154(4) 0.31086(18) 0.0386(15) Uani 1 1 d . . . . .
H5 H 0.631539 0.312846 0.317254 0.046 Uiso 1 1 calc R U . . .
N5 N 0.3846(4) 0.3122(3) 0.25281(15) 0.0314(11) Uani 1 1 d . . . . .
F6 F 0.2347(4) 0.1492(2) 0.32306(13) 0.0575(10) Uani 1 1 d . . . . .
O6 O 0.1767(4) 0.0761(2) 0.45674(14) 0.0407(10) Uani 1 1 d . . . . .
C6 C 0.5048(5) 0.3123(4) 0.26047(19) 0.0365(14) Uani 1 1 d . . . . .
N6 N 0.5786(4) 0.3088(4) 0.21964(16) 0.0460(14) Uani 1 1 d . . . . .
C8 C 0.7068(5) 0.2975(6) 0.2266(2) 0.069(2) Uani 1 1 d . . . . .
H8A H 0.742304 0.279209 0.194053 0.103 Uiso 1 1 calc R U . . .
H8B H 0.720959 0.255928 0.253195 0.103 Uiso 1 1 calc R U . . .
H8C H 0.742941 0.349821 0.237033 0.103 Uiso 1 1 calc R U . . .
N8 N 0.1539(4) 0.2359(3) 0.21257(17) 0.0320(10) Uani 1 1 d . . . . .
O8 O 0.2456(5) 0.5090(3) 0.31026(16) 0.0610(14) Uani 1 1 d . . . . .
F8 F 0.3913(4) 0.6038(3) 0.42470(14) 0.0704(14) Uani 1 1 d . . . . .
N7 N 0.5546(4) 0.3414(4) 0.17105(16) 0.0403(12) Uani 1 1 d . . . . .
F7 F 0.4641(4) 0.5117(3) 0.37427(17) 0.0644(12) Uani 1 1 d . . . . .
O7 O 0.2202(4) 0.4748(2) 0.40096(13) 0.0345(9) Uani 1 1 d . . . . .
C7 C 0.6262(5) 0.3427(4) 0.4183(2) 0.0356(13) Uani 1 1 d . . . . .
H7A H 0.680752 0.330643 0.389821 0.053 Uiso 1 1 calc R U . . .
H7B H 0.643806 0.306020 0.447289 0.053 Uiso 1 1 calc R U . . .
H7C H 0.636290 0.400055 0.429105 0.053 Uiso 1 1 calc R U . . .
C9 C 0.4302(5) 0.3476(4) 0.48401(19) 0.0295(12) Uani 1 1 d . . . . .
H9 H 0.508360 0.350164 0.497826 0.035 Uiso 1 1 calc R U . . .
O9 O 0.1666(4) 0.6123(3) 0.37110(19) 0.0555(13) Uani 1 1 d . . . . .
F9 F 0.4210(4) 0.6334(3) 0.34592(16) 0.0656(12) Uani 1 1 d . . . . .
C12 C 0.2376(5) 0.3653(4) 0.5998(2) 0.0357(13) Uani 1 1 d . . . . .
H12 H 0.243975 0.368371 0.636220 0.043 Uiso 1 1 calc R U . . .
C11 C 0.3389(5) 0.3585(4) 0.56970(19) 0.0315(12) Uani 1 1 d . . . . .
H11 H 0.415526 0.356232 0.585110 0.038 Uiso 1 1 calc R U . . .
C10 C 0.3263(4) 0.3549(3) 0.51648(18) 0.0258(11) Uani 1 1 d . . . . .
C13 C 0.1285(5) 0.3677(4) 0.5766(2) 0.0315(12) Uani 1 1 d . . . . .
H13 H 0.058087 0.372835 0.596585 0.038 Uiso 1 1 calc R U . . .
C17 C 0.5423(5) 0.4317(4) 0.0809(2) 0.0336(12) Uani 1 1 d . . . . .
H17 H 0.609396 0.441814 0.102233 0.040 Uiso 1 1 calc R U . . .
C16 C 0.4475(5) 0.3848(3) 0.09938(19) 0.0304(12) Uani 1 1 d . . . . .
C15 C 0.4510(5) 0.3454(4) 0.15101(19) 0.0317(12) Uani 1 1 d . . . . .
C14 C 0.1224(5) 0.3625(3) 0.5232(2) 0.0288(11) Uani 1 1 d . . . . .
H14 H 0.046368 0.363404 0.507216 0.035 Uiso 1 1 calc R U . . .
C19 C 0.4410(5) 0.4480(3) 0.0005(2) 0.0350(13) Uani 1 1 d . . . . .
H19 H 0.439986 0.468243 -0.033812 0.042 Uiso 1 1 calc R U . . .
C18 C 0.5389(6) 0.4634(3) 0.0319(2) 0.0362(13) Uani 1 1 d . . . . .
H18 H 0.603155 0.495798 0.019411 0.043 Uiso 1 1 calc R U . . .
C20 C 0.3460(5) 0.4038(3) 0.0188(2) 0.0345(12) Uani 1 1 d . . . . .
H20 H 0.279281 0.394231 -0.002893 0.041 Uiso 1 1 calc R U . . .
C21 C 0.3461(5) 0.3726(3) 0.0688(2) 0.0293(11) Uani 1 1 d . . . . .
C22 C 0.2263(5) 0.2125(4) 0.06158(19) 0.0346(12) Uani 1 1 d . . . . .
C23 C 0.1586(6) 0.1454(4) 0.0916(2) 0.0439(15) Uani 1 1 d . . . . .
H23A H 0.165121 0.092828 0.073318 0.066 Uiso 1 1 calc R U . . .
H23B H 0.074575 0.160913 0.094551 0.066 Uiso 1 1 calc R U . . .
H23C H 0.193074 0.139842 0.126093 0.066 Uiso 1 1 calc R U . . .
C24 C 0.1713(7) 0.2237(4) 0.0077(2) 0.055(2) Uani 1 1 d . . . . .
H24A H 0.215268 0.266381 -0.011047 0.083 Uiso 1 1 calc R U . . .
H24B H 0.087828 0.240343 0.011141 0.083 Uiso 1 1 calc R U . . .
H24C H 0.175887 0.171653 -0.011256 0.083 Uiso 1 1 calc R U . . .
C26 C 0.3557(6) 0.1843(4) 0.0565(3) 0.0533(18) Uani 1 1 d . . . . .
H26A H 0.358077 0.129276 0.041018 0.080 Uiso 1 1 calc R U . . .
H26B H 0.392686 0.182503 0.090658 0.080 Uiso 1 1 calc R U . . .
H26C H 0.399377 0.223049 0.034585 0.080 Uiso 1 1 calc R U . . .
C27 C 0.0903(5) 0.3706(4) 0.1001(2) 0.0425(15) Uani 1 1 d . . . . .
C28 C 0.1055(7) 0.4336(5) 0.1438(3) 0.062(2) Uani 1 1 d . . . . .
H28A H 0.174691 0.468516 0.136594 0.093 Uiso 1 1 calc R U . . .
H28B H 0.117653 0.404499 0.176413 0.093 Uiso 1 1 calc R U . . .
H28C H 0.033980 0.467891 0.146152 0.093 Uiso 1 1 calc R U . . .
C29 C -0.0172(5) 0.3145(5) 0.1111(3) 0.060(2) Uani 1 1 d . . . . .
H29A H -0.088463 0.348339 0.116150 0.090 Uiso 1 1 calc R U . . .
H29B H -0.001993 0.281985 0.142163 0.090 Uiso 1 1 calc R U . . .
H29C H -0.029691 0.277330 0.081808 0.090 Uiso 1 1 calc R U . . .
C30 C 0.0664(6) 0.4182(5) 0.0500(3) 0.0503(17) Uani 1 1 d . . . . .
H30A H 0.067992 0.380019 0.020825 0.075 Uiso 1 1 calc R U . . .
H30B H 0.127845 0.460408 0.045334 0.075 Uiso 1 1 calc R U . . .
H30C H -0.011930 0.444654 0.051944 0.075 Uiso 1 1 calc R U . . .
C31 C 0.0770(5) 0.1990(4) 0.2266(2) 0.0344(12) Uani 1 1 d . . . . .
C32 C -0.0277(5) 0.1517(4) 0.2437(2) 0.0427(15) Uani 1 1 d . . . . .
H32A H -0.086029 0.148973 0.215751 0.064 Uiso 1 1 calc R U . . .
H32B H -0.063553 0.178961 0.273621 0.064 Uiso 1 1 calc R U . . .
H32C H -0.003097 0.095868 0.253260 0.064 Uiso 1 1 calc R U . . .
C33 C -0.0884(5) 0.4366(4) 0.3295(3) 0.0439(15) Uani 1 1 d . . . . .
C34 C 0.1906(6) 0.1004(4) 0.3596(2) 0.0418(14) Uani 1 1 d . . . . .
C35 C 0.3863(6) 0.5744(5) 0.3778(2) 0.0458(16) Uani 1 1 d . . . . .
C36A C 0.4840(12) 0.5269(7) 0.2294(6) 0.080(5) Uani 0.630(6) 1 d D . P A 1
H36A H 0.418260 0.506175 0.251263 0.096 Uiso 0.630(6) 1 calc R U P A 1
H36B H 0.486280 0.492230 0.198062 0.096 Uiso 0.630(6) 1 calc R U P A 1
Cl2A Cl 0.6100(5) 0.5140(4) 0.2609(2) 0.0949(19) Uani 0.630(6) 1 d D . P A 1
Cl3A Cl 0.4509(3) 0.6258(2) 0.21137(11) 0.0596(11) Uani 0.630(6) 1 d D . P A 1
C36B C 0.5466(17) 0.5650(18) 0.2071(8) 0.088(7) Uani 0.370(6) 1 d D U P A 2
H36C H 0.559112 0.616004 0.186949 0.105 Uiso 0.370(6) 1 calc R U P A 2
H36D H 0.577931 0.518098 0.186893 0.105 Uiso 0.370(6) 1 calc R U P A 2
Cl3B Cl 0.6279(8) 0.5724(8) 0.2693(4) 0.103(4) Uani 0.370(6) 1 d D U P A 2
Cl2B Cl 0.3915(7) 0.5507(5) 0.2187(3) 0.089(3) Uani 0.370(6) 1 d D 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 C15 1.976(5) . ?
Pd1 N5 2.096(4) . ?
Pd1 N8 2.133(5) . ?
Pd1 P1 2.2621(13) . ?
Mn1 O7 2.168(4) . ?
Mn1 O1 2.177(4) . ?
Mn1 O4 2.192(4) . ?
Mn1 N1 2.247(4) . ?
Mn1 N4 2.248(4) . ?
Mn1 N2 2.260(4) . ?
S1 O3 1.430(4) . ?
S1 O2 1.432(4) . ?
S1 O1 1.462(4) . ?
S1 C33 1.806(7) . ?
P1 C21 1.815(6) . ?
P1 C22 1.863(6) . ?
P1 C27 1.884(6) . ?
F1 C33 1.328(7) . ?
N1 C14 1.335(7) . ?
N1 C10 1.347(6) . ?
S2 O5 1.432(4) . ?
S2 O6 1.433(4) . ?
S2 O4 1.445(4) . ?
S2 C34 1.809(6) . ?
F2 C33 1.335(8) . ?
C2 N5 1.316(6) . ?
C2 N4 1.321(6) . ?
N2 C9 1.288(6) . ?
N2 N3 1.369(6) . ?
F3 C33 1.341(7) . ?
S3 O8 1.443(4) . ?
S3 O9 1.452(5) . ?
S3 O7 1.457(4) . ?
S3 C35 1.812(7) . ?
N3 C4 1.379(6) . ?
N3 C7 1.455(6) . ?
F4 C34 1.325(7) . ?
C4 C5 1.361(7) . ?
C4 N4 1.370(6) . ?
F5 C34 1.341(8) . ?
C5 C6 1.398(7) . ?
N5 C6 1.365(6) . ?
F6 C34 1.333(7) . ?
C6 N6 1.348(7) . ?
N6 N7 1.395(6) . ?
N6 C8 1.463(7) . ?
N8 C31 1.113(7) . ?
F8 C35 1.310(7) . ?
N7 C15 1.277(7) . ?
F7 C35 1.344(8) . ?
C9 C10 1.445(7) . ?
F9 C35 1.325(7) . ?
C12 C13 1.367(7) . ?
C12 C11 1.385(7) . ?
C11 C10 1.391(7) . ?
C13 C14 1.392(7) . ?
C17 C18 1.374(8) . ?
C17 C16 1.395(8) . ?
C16 C21 1.402(7) . ?
C16 C15 1.487(7) . ?
C19 C20 1.372(8) . ?
C19 C18 1.391(8) . ?
C20 C21 1.395(7) . ?
C22 C26 1.531(9) . ?
C22 C24 1.541(8) . ?
C22 C23 1.540(8) . ?
C27 C28 1.536(10) . ?
C27 C30 1.538(9) . ?
C27 C29 1.539(10) . ?
C31 C32 1.473(8) . ?
C36A Cl2A 1.648(14) . ?
C36A Cl3A 1.714(11) . ?
C36B Cl2B 1.78(2) . ?
C36B Cl3B 1.861(18) . ?

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
C15 Pd1 N5 86.83(19) . . ?
C15 Pd1 N8 175.7(2) . . ?
N5 Pd1 N8 92.58(17) . . ?
C15 Pd1 P1 84.21(15) . . ?
N5 Pd1 P1 167.08(14) . . ?
N8 Pd1 P1 97.04(12) . . ?
O7 Mn1 O1 89.62(15) . . ?
O7 Mn1 O4 161.43(14) . . ?
O1 Mn1 O4 83.39(14) . . ?
O7 Mn1 N1 88.33(14) . . ?
O1 Mn1 N1 131.61(14) . . ?
O4 Mn1 N1 83.59(14) . . ?
O7 Mn1 N4 94.54(16) . . ?
O1 Mn1 N4 87.65(14) . . ?
O4 Mn1 N4 102.31(15) . . ?
N1 Mn1 N4 140.71(15) . . ?
O7 Mn1 N2 93.56(16) . . ?
O1 Mn1 N2 156.07(15) . . ?
O4 Mn1 N2 99.81(15) . . ?
N1 Mn1 N2 72.25(14) . . ?
N4 Mn1 N2 68.46(15) . . ?
O3 S1 O2 116.6(3) . . ?
O3 S1 O1 114.0(2) . . ?
O2 S1 O1 113.9(2) . . ?
O3 S1 C33 102.8(3) . . ?
O2 S1 C33 104.6(3) . . ?
O1 S1 C33 102.7(3) . . ?
C21 P1 C22 105.8(2) . . ?
C21 P1 C27 107.7(3) . . ?
C22 P1 C27 114.4(3) . . ?
C21 P1 Pd1 102.20(17) . . ?
C22 P1 Pd1 115.38(18) . . ?
C27 P1 Pd1 110.1(2) . . ?
S1 O1 Mn1 125.1(2) . . ?
C14 N1 C10 118.1(4) . . ?
C14 N1 Mn1 126.4(3) . . ?
C10 N1 Mn1 115.4(3) . . ?
O5 S2 O6 117.8(3) . . ?
O5 S2 O4 113.9(3) . . ?
O6 S2 O4 113.4(2) . . ?
O5 S2 C34 103.7(3) . . ?
O6 S2 C34 103.5(3) . . ?
O4 S2 C34 101.9(2) . . ?
N5 C2 N4 126.9(4) . . ?
C9 N2 N3 121.6(4) . . ?
C9 N2 Mn1 117.6(3) . . ?
N3 N2 Mn1 120.7(3) . . ?
O8 S3 O9 117.1(3) . . ?
O8 S3 O7 114.4(2) . . ?
O9 S3 O7 114.0(3) . . ?
O8 S3 C35 104.8(3) . . ?
O9 S3 C35 102.2(3) . . ?
O7 S3 C35 101.5(3) . . ?
N2 N3 C4 114.6(4) . . ?
N2 N3 C7 120.4(4) . . ?
C4 N3 C7 124.2(4) . . ?
S2 O4 Mn1 133.1(2) . . ?
C5 C4 N4 121.0(5) . . ?
C5 C4 N3 123.7(5) . . ?
N4 C4 N3 115.3(4) . . ?
C2 N4 C4 116.2(4) . . ?
C2 N4 Mn1 122.8(3) . . ?
C4 N4 Mn1 120.7(3) . . ?
C4 C5 C6 119.2(5) . . ?
C2 N5 C6 117.8(4) . . ?
C2 N5 Pd1 118.5(3) . . ?
C6 N5 Pd1 123.6(3) . . ?
N6 C6 N5 119.6(5) . . ?
N6 C6 C5 121.5(5) . . ?
N5 C6 C5 118.9(5) . . ?
C6 N6 N7 125.3(5) . . ?
C6 N6 C8 120.9(4) . . ?
N7 N6 C8 110.4(4) . . ?
C31 N8 Pd1 174.3(5) . . ?
C15 N7 N6 124.4(5) . . ?
S3 O7 Mn1 139.9(2) . . ?
N2 C9 C10 116.9(5) . . ?
C13 C12 C11 119.4(5) . . ?
C12 C11 C10 118.7(5) . . ?
N1 C10 C11 122.2(5) . . ?
N1 C10 C9 117.7(4) . . ?
C11 C10 C9 120.1(5) . . ?
C12 C13 C14 118.8(5) . . ?
C18 C17 C16 120.1(5) . . ?
C17 C16 C21 120.1(5) . . ?
C17 C16 C15 121.7(5) . . ?
C21 C16 C15 118.1(5) . . ?
N7 C15 C16 114.5(5) . . ?
N7 C15 Pd1 125.4(4) . . ?
C16 C15 Pd1 120.0(4) . . ?
N1 C14 C13 122.8(5) . . ?
C20 C19 C18 120.4(5) . . ?
C17 C18 C19 119.8(6) . . ?
C19 C20 C21 120.8(5) . . ?
C20 C21 C16 118.5(5) . . ?
C20 C21 P1 127.8(4) . . ?
C16 C21 P1 113.5(4) . . ?
C26 C22 C24 109.8(5) . . ?
C26 C22 C23 107.5(5) . . ?
C24 C22 C23 110.3(5) . . ?
C26 C22 P1 105.1(4) . . ?
C24 C22 P1 113.4(4) . . ?
C23 C22 P1 110.6(4) . . ?
C28 C27 C30 108.0(6) . . ?
C28 C27 C29 110.2(6) . . ?
C30 C27 C29 108.5(5) . . ?
C28 C27 P1 105.1(4) . . ?
C30 C27 P1 113.9(4) . . ?
C29 C27 P1 111.1(5) . . ?
N8 C31 C32 177.8(6) . . ?
F1 C33 F2 107.2(5) . . ?
F1 C33 F3 107.8(6) . . ?
F2 C33 F3 107.4(5) . . ?
F1 C33 S1 112.4(4) . . ?
F2 C33 S1 111.4(5) . . ?
F3 C33 S1 110.5(4) . . ?
F4 C34 F6 108.0(5) . . ?
F4 C34 F5 106.7(5) . . ?
F6 C34 F5 107.0(5) . . ?
F4 C34 S2 112.4(4) . . ?
F6 C34 S2 111.8(4) . . ?
F5 C34 S2 110.7(4) . . ?
F8 C35 F9 107.8(6) . . ?
F8 C35 F7 108.1(6) . . ?
F9 C35 F7 108.3(6) . . ?
F8 C35 S3 111.1(5) . . ?
F9 C35 S3 111.4(5) . . ?
F7 C35 S3 110.1(5) . . ?
Cl2A C36A Cl3A 116.2(9) . . ?
Cl2B C36B Cl3B 110.0(13) . . ?

_refine_diff_density_max         1.092
_refine_diff_density_min         -0.820
_refine_diff_density_rms         0.082


_exptl_crystal_recrystallization_method 
'Layering CH2Cl2 solution with n-pentane (1:3)'
_chemical_properties_physical    Moisture-sensitive,Hygroscopic
####################################################################### 
# 
# 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_CoPdL2
_database_code_depnum_ccdc_archive 'CCDC 2089807'
loop_
_audit_author_name
_audit_author_address
'Peter Loennecke'
;Leipzig University
Germany
;
_audit_update_record             
;
2021-10-02 deposited with the CCDC.	2021-11-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        '[CoPdCl2(L2)(CH3CN)]2(SO3CF3)4 (CoPdL2)'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
;
C58 H62 Cl4 Co2 N16 P2 Pd2 4+,4(C F3 O3 S 1-),2(C2 H3 N)
;
_chemical_formula_sum            'C66 H68 Cl4 Co2 F12 N18 O12 P2 Pd2 S4'
_chemical_formula_weight         2196.02

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 2/a'
_space_group_name_Hall           '-I 2ya'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   23.8154(5)
_cell_length_b                   13.9366(3)
_cell_length_c                   26.7588(6)
_cell_angle_alpha                90
_cell_angle_beta                 109.662(2)
_cell_angle_gamma                90
_cell_volume                     8363.6(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    11508
_cell_measurement_theta_min      2.1250
_cell_measurement_theta_max      31.9020

_exptl_crystal_description       needle
_exptl_crystal_colour            'clear pale red'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.744
_exptl_crystal_F_000             4408
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    1.175
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.82951
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.74a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.3560
_diffrn_reflns_number            48148
_diffrn_reflns_av_unetI/netI     0.0428
_diffrn_reflns_av_R_equivalents  0.0427
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         1.816
_diffrn_reflns_theta_max         32.354
_diffrn_reflns_theta_full        30.510
_diffrn_measured_fraction_theta_max 0.926
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.926
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.926
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             13857
_reflns_number_gt                11474
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'CrysAlisPro 1.171.40.74a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.74a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.74a (Rigaku OD, 2020)'
_computing_structure_solution    SHELXT-2018-2
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    
;
 ORTEP3 for Windows
 L. J. Farrugia, J. Appl. Crystallogr. 1997, 30, 565.
 or
 DIAMOND Version 4.5.3
 K. Brandenburg, Crystal Impact GbR, Bonn, Germany
;
_computing_publication_material  
;
 WINGX
 L.J. Farrugia,
 J. Appl. Cryst., 2012, 45, 849-854.
;
_refine_special_details          
;
Two triflate anions are disordered in the vicinity of a special position:
S2,F4,F5,F6,O4,O5,O6,C33 (twofold axis)
S3,F7,F8,F9,O7,O8,O9,C34 (center of inversion).
An anisotrop refinement of the triflate anion located on the center of
inversion failed. To minimize R-values, this triflate anion was treated
as twofold disordered as well with a ratio of 0.665(7):0.335(7).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0241P)²+25.6146P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13857
_refine_ls_number_parameters     583
_refine_ls_number_restraints     57
_refine_ls_R_factor_all          0.0567
_refine_ls_R_factor_gt           0.0429
_refine_ls_wR_factor_ref         0.0958
_refine_ls_wR_factor_gt          0.0902
_refine_ls_goodness_of_fit_ref   1.128
_refine_ls_restrained_S_all      1.139
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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 0.43237(2) 0.59792(2) 0.28236(2) 0.01630(5) Uani 1 1 d . . . . .
Co1 Co 0.28312(2) 0.26524(2) 0.31876(2) 0.01665(7) Uani 1 1 d . . . . .
Cl1 Cl 0.41567(3) 0.49270(5) 0.21376(3) 0.02348(12) Uani 1 1 d . . . . .
Cl2 Cl 0.31535(3) 0.21582(5) 0.24872(2) 0.01998(11) Uani 1 1 d . . . . .
S1 S 0.39757(3) 0.32900(5) 0.53668(3) 0.02510(14) Uani 1 1 d . . . . .
S2 S 0.27877(11) 0.75575(17) 0.48078(9) 0.0282(4) Uani 0.5 1 d D . P . .
S3 S 0.26299(19) 0.7079(3) 0.22624(18) 0.0301(4) Uiso 0.333(4) 1 d D . P A -1
S3F S 0.2541(3) 0.7257(5) 0.2169(3) 0.0301(4) Uiso 0.167(4) 1 d D . P A -2
P1 P 0.50095(3) 0.66895(5) 0.25627(3) 0.01774(12) Uani 1 1 d . . . . .
F1 F 0.43885(12) 0.39180(15) 0.46338(8) 0.0517(6) Uani 1 1 d . . . . .
F2 F 0.39992(11) 0.50086(15) 0.49739(8) 0.0487(5) Uani 1 1 d . . . . .
F3 F 0.48544(9) 0.44351(16) 0.54234(9) 0.0474(5) Uani 1 1 d . . . . .
F4 F 0.1889(6) 0.6646(8) 0.4972(5) 0.0428(14) Uani 0.5 1 d D . P . .
F5 F 0.1805(2) 0.8207(4) 0.4907(3) 0.0450(14) Uani 0.5 1 d D . P . .
F6 F 0.2396(3) 0.7500(5) 0.5624(2) 0.0434(11) Uani 0.5 1 d D . P . .
F7 F 0.1964(3) 0.7409(5) 0.2864(3) 0.0378(9) Uiso 0.333(4) 1 d D . P A -1
F8 F 0.2299(4) 0.8719(5) 0.2584(4) 0.0304(9) Uiso 0.333(4) 1 d D . P A -1
F9 F 0.2914(3) 0.7807(6) 0.3185(3) 0.0337(9) Uiso 0.333(4) 1 d D . P A -1
F7F F 0.1743(5) 0.7578(12) 0.2545(5) 0.0378(9) Uiso 0.167(4) 1 d D . P A -2
F8F F 0.2343(8) 0.8760(8) 0.2674(6) 0.0304(9) Uiso 0.167(4) 1 d D . P A -2
F9F F 0.2596(5) 0.7535(9) 0.3194(4) 0.0337(9) Uiso 0.167(4) 1 d D . P A -2
O1 O 0.39362(10) 0.37620(17) 0.58316(9) 0.0355(5) Uani 1 1 d . . . . .
O2 O 0.43965(10) 0.25128(15) 0.54732(9) 0.0324(5) Uani 1 1 d . . . . .
O3 O 0.34137(10) 0.3107(2) 0.49626(10) 0.0513(7) Uani 1 1 d . . . . .
O4 O 0.3085(3) 0.8427(5) 0.5005(3) 0.0428(14) Uani 0.5 1 d D . P . .
O5 O 0.3113(8) 0.6701(11) 0.4989(7) 0.0450(14) Uani 0.5 1 d D . P . .
O6 O 0.2459(4) 0.7610(6) 0.4251(3) 0.0434(11) Uani 0.5 1 d D . P . .
O7 O 0.3209(4) 0.7453(8) 0.2339(4) 0.0378(9) Uiso 0.333(4) 1 d D . P A -1
O8 O 0.2606(3) 0.6132(5) 0.2467(4) 0.0304(9) Uiso 0.333(4) 1 d D . P A -1
O9 O 0.2219(4) 0.7281(7) 0.1755(3) 0.0337(9) Uiso 0.333(4) 1 d D . P A -1
O8F O 0.2896(6) 0.6450(8) 0.2339(5) 0.0304(9) Uiso 0.167(4) 1 d D . P A -2
O9F O 0.1944(5) 0.7047(10) 0.1817(5) 0.0337(9) Uiso 0.167(4) 1 d D . P A -2
O7F O 0.2820(6) 0.8024(9) 0.1990(5) 0.0378(9) Uiso 0.167(4) 1 d D . P A -2
N1 N 0.43688(9) 0.69223(16) 0.34146(8) 0.0182(4) Uani 1 1 d . . . . .
N2 N 0.40057(10) 0.66448(16) 0.37096(9) 0.0208(4) Uani 1 1 d . . . . .
N3 N 0.37492(9) 0.53358(15) 0.31497(8) 0.0174(4) Uani 1 1 d . . . . .
N4 N 0.31117(9) 0.41191(15) 0.32510(8) 0.0178(4) Uani 1 1 d . . . . .
N5 N 0.26022(9) 0.42604(16) 0.38454(8) 0.0196(4) Uani 1 1 d . . . . .
N6 N 0.25267(9) 0.32988(16) 0.37625(8) 0.0180(4) Uani 1 1 d . . . . .
N7 N 0.25365(9) 0.14817(16) 0.35476(9) 0.0208(4) Uani 1 1 d . . . . .
N8 N 0.37101(10) 0.23300(17) 0.37379(9) 0.0227(4) Uani 1 1 d . . . . .
N9 N 0.44021(15) 0.9409(2) 0.44982(12) 0.0449(7) Uani 1 1 d . . . . .
C1 C 0.54298(11) 0.74696(19) 0.30974(10) 0.0218(5) Uani 1 1 d . . . . .
H1A H 0.565392 0.707539 0.340829 0.026 Uiso 1 1 calc R U . . .
H1B H 0.572216 0.783785 0.298479 0.026 Uiso 1 1 calc R U . . .
C2 C 0.50271(12) 0.8164(2) 0.32568(11) 0.0242(5) Uani 1 1 d . . . . .
H2A H 0.528460 0.863861 0.350477 0.029 Uiso 1 1 calc R U . . .
H2B H 0.478776 0.851838 0.293499 0.029 Uiso 1 1 calc R U . . .
C3 C 0.46080(11) 0.77585(19) 0.35101(10) 0.0212(5) Uani 1 1 d . . . . .
H3 H 0.451106 0.814831 0.376077 0.025 Uiso 1 1 calc R U . . .
C4 C 0.36628(10) 0.58534(18) 0.35483(10) 0.0177(4) Uani 1 1 d . . . . .
C5 C 0.32453(11) 0.55517(18) 0.37746(10) 0.0190(5) Uani 1 1 d . . . . .
H5 H 0.314068 0.594128 0.402116 0.023 Uiso 1 1 calc R U . . .
C6 C 0.29906(10) 0.46638(19) 0.36254(10) 0.0182(4) Uani 1 1 d . . . . .
C7 C 0.34711(10) 0.44991(18) 0.30225(9) 0.0178(4) Uani 1 1 d . . . . .
H7 H 0.353639 0.414472 0.274372 0.021 Uiso 1 1 calc R U . . .
C8 C 0.22924(11) 0.2765(2) 0.40281(10) 0.0211(5) Uani 1 1 d . . . . .
H8 H 0.212726 0.301718 0.427793 0.025 Uiso 1 1 calc R U . . .
C9 C 0.22973(11) 0.17403(19) 0.39192(10) 0.0211(5) Uani 1 1 d . . . . .
C10 C 0.21038(14) 0.1072(2) 0.42077(12) 0.0302(6) Uani 1 1 d . . . . .
H10 H 0.193785 0.127279 0.446755 0.036 Uiso 1 1 calc R U . . .
C11 C 0.21568(15) 0.0104(2) 0.41106(13) 0.0354(7) Uani 1 1 d . . . . .
H11 H 0.202454 -0.036908 0.430135 0.042 Uiso 1 1 calc R U . . .
C12 C 0.24038(15) -0.0163(2) 0.37338(13) 0.0328(6) Uani 1 1 d . . . . .
H12 H 0.245118 -0.082096 0.366505 0.039 Uiso 1 1 calc R U . . .
C13 C 0.25820(12) 0.0550(2) 0.34566(11) 0.0259(5) Uani 1 1 d . . . . .
H13 H 0.274319 0.036489 0.319091 0.031 Uiso 1 1 calc R U . . .
C14 C 0.55303(11) 0.58739(19) 0.24406(11) 0.0207(5) Uani 1 1 d . . . . .
C15 C 0.55316(12) 0.5727(2) 0.19269(12) 0.0263(6) Uani 1 1 d . . . . .
H15 H 0.525800 0.606205 0.163770 0.032 Uiso 1 1 calc R U . . .
C16 C 0.59358(14) 0.5087(2) 0.18400(14) 0.0326(7) Uani 1 1 d . . . . .
H16 H 0.594160 0.498895 0.149042 0.039 Uiso 1 1 calc R U . . .
C17 C 0.63274(14) 0.4594(2) 0.22571(15) 0.0373(7) Uani 1 1 d . . . . .
H17 H 0.660440 0.415980 0.219491 0.045 Uiso 1 1 calc R U . . .
C18 C 0.63205(13) 0.4726(2) 0.27663(15) 0.0372(7) Uani 1 1 d . . . . .
H18 H 0.658869 0.437514 0.305184 0.045 Uiso 1 1 calc R U . . .
C19 C 0.59270(12) 0.5363(2) 0.28625(12) 0.0281(6) Uani 1 1 d . . . . .
H19 H 0.592497 0.545538 0.321368 0.034 Uiso 1 1 calc R U . . .
C20 C 0.47220(11) 0.74546(18) 0.19891(10) 0.0196(5) Uani 1 1 d . . . . .
C21 C 0.50978(13) 0.8103(2) 0.18624(11) 0.0274(6) Uani 1 1 d . . . . .
H21 H 0.550991 0.812014 0.206746 0.033 Uiso 1 1 calc R U . . .
C22 C 0.48717(14) 0.8722(2) 0.14383(12) 0.0321(6) Uani 1 1 d . . . . .
H22 H 0.512844 0.916665 0.135327 0.039 Uiso 1 1 calc R U . . .
C23 C 0.42725(15) 0.8696(2) 0.11376(13) 0.0360(7) Uani 1 1 d . . . . .
H23 H 0.411706 0.912547 0.084795 0.043 Uiso 1 1 calc R U . . .
C24 C 0.39013(14) 0.8047(3) 0.12586(13) 0.0394(8) Uani 1 1 d . . . . .
H24 H 0.349073 0.802439 0.104905 0.047 Uiso 1 1 calc R U . . .
C25 C 0.41237(12) 0.7426(2) 0.16844(12) 0.0282(6) Uani 1 1 d . . . . .
H25 H 0.386554 0.698108 0.176708 0.034 Uiso 1 1 calc R U . . .
C26 C 0.40117(13) 0.7194(2) 0.41746(11) 0.0277(6) Uani 1 1 d . . . . .
H26A H 0.374682 0.774932 0.406253 0.041 Uiso 1 1 calc R U . . .
H26B H 0.441842 0.741398 0.436532 0.041 Uiso 1 1 calc R U . . .
H26C H 0.387388 0.678671 0.440877 0.041 Uiso 1 1 calc R U . . .
C27 C 0.23924(12) 0.4749(2) 0.42307(11) 0.0266(6) Uani 1 1 d . . . . .
H27A H 0.198931 0.452755 0.419148 0.040 Uiso 1 1 calc R U . . .
H27B H 0.238582 0.544327 0.416959 0.040 Uiso 1 1 calc R U . . .
H27C H 0.266103 0.460621 0.459026 0.040 Uiso 1 1 calc R U . . .
C28 C 0.41716(12) 0.2139(2) 0.40180(11) 0.0239(5) Uani 1 1 d . . . . .
C29 C 0.47643(13) 0.1893(2) 0.43823(12) 0.0311(6) Uani 1 1 d . . . . .
H29A H 0.477607 0.198362 0.474884 0.047 Uiso 1 1 calc R U . . .
H29B H 0.506198 0.230879 0.431333 0.047 Uiso 1 1 calc R U . . .
H29C H 0.485260 0.122141 0.432907 0.047 Uiso 1 1 calc R U . . .
C30 C 0.41614(16) 0.9806(3) 0.47335(16) 0.0427(8) Uani 1 1 d . . . . .
C31 C 0.3859(2) 1.0327(4) 0.5034(3) 0.0834(19) Uani 1 1 d . . . . .
H31A H 0.377476 1.098138 0.489435 0.125 Uiso 1 1 calc R U . . .
H31B H 0.411354 1.035169 0.540750 0.125 Uiso 1 1 calc R U . . .
H31C H 0.348424 1.000256 0.500356 0.125 Uiso 1 1 calc R U . . .
C32 C 0.43220(15) 0.4211(2) 0.50827(12) 0.0315(6) Uani 1 1 d . . . . .
C33 C 0.2183(5) 0.7454(7) 0.5087(4) 0.0282(4) Uani 0.5 1 d D . P . .
C34 C 0.2405(6) 0.7819(10) 0.2730(6) 0.0301(4) Uiso 0.333(4) 1 d D . P A -1
C34F C 0.2340(8) 0.7791(12) 0.2701(6) 0.0301(4) Uiso 0.167(4) 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
Pd1 N1 2.031(2) . ?
Pd1 N3 2.059(2) . ?
Pd1 P1 2.2141(6) . ?
Pd1 Cl1 2.2775(6) . ?
Co1 N6 2.111(2) . ?
Co1 N7 2.130(2) . ?
Co1 N4 2.139(2) . ?
Co1 N8 2.163(2) . ?
Co1 Cl2 2.3546(7) . ?
Co1 Cl2 2.4454(7) 7 ?
S1 O3 1.432(2) . ?
S1 O2 1.438(2) . ?
S1 O1 1.438(2) . ?
S1 C32 1.824(3) . ?
S2 C33 0.303(10) 2_556 ?
S2 F6 1.093(7) 2_556 ?
S2 F5 1.358(7) 2_556 ?
S2 O4 1.413(8) . ?
S2 O5 1.417(9) . ?
S2 O6 1.433(7) . ?
S2 F4 1.500(8) 2_556 ?
S2 C33 1.837(8) . ?
S2 S2 1.971(5) 2_556 ?
S3 O9 1.409(8) . ?
S3 O7 1.424(8) . ?
S3 O8 1.438(7) . ?
S3 C34 1.834(10) . ?
S3F O8F 1.388(11) . ?
S3F O7F 1.423(11) . ?
S3F O9F 1.447(11) . ?
S3F C34F 1.809(15) . ?
P1 C14 1.792(3) . ?
P1 C20 1.804(3) . ?
P1 C1 1.808(3) . ?
F1 C32 1.328(3) . ?
F2 C32 1.327(4) . ?
F3 C32 1.326(4) . ?
F4 O5 0.13(2) 2_556 ?
F4 C33 1.308(11) . ?
F5 O4 0.422(8) 2_556 ?
F5 C33 1.360(12) . ?
F6 O6 0.419(10) 2_556 ?
F6 C33 1.356(11) . ?
F7 C34 1.345(13) . ?
F8 C34 1.313(14) . ?
F9 C34 1.401(14) . ?
F7F C34F 1.373(16) . ?
F8F C34F 1.352(16) . ?
F9F C34F 1.303(15) . ?
O4 C33 1.483(14) 2_556 ?
O5 C33 1.243(15) 2_556 ?
O6 C33 1.702(14) 2_556 ?
N1 C3 1.285(3) . ?
N1 N2 1.407(3) . ?
N2 C4 1.354(3) . ?
N2 C26 1.457(3) . ?
N3 C7 1.328(3) . ?
N3 C4 1.359(3) . ?
N4 C7 1.319(3) . ?
N4 C6 1.363(3) . ?
N5 N6 1.360(3) . ?
N5 C6 1.373(3) . ?
N5 C27 1.457(3) . ?
N6 C8 1.280(3) . ?
N7 C13 1.333(3) . ?
N7 C9 1.351(3) . ?
N8 C28 1.134(3) . ?
N9 C30 1.129(5) . ?
C1 C2 1.521(4) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.493(4) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3 0.9500 . ?
C4 C5 1.392(3) . ?
C5 C6 1.377(3) . ?
C5 H5 0.9500 . ?
C7 H7 0.9500 . ?
C8 C9 1.458(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.384(4) . ?
C10 C11 1.388(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.378(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.388(4) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C15 1.391(4) . ?
C14 C19 1.399(4) . ?
C15 C16 1.388(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.374(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.380(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.377(4) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C25 1.384(4) . ?
C20 C21 1.392(4) . ?
C21 C22 1.383(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.383(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.378(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.386(4) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.461(4) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.442(6) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C33 C33 1.72(2) 2_556 ?

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 Pd1 N3 79.66(8) . . ?
N1 Pd1 P1 96.02(6) . . ?
N3 Pd1 P1 173.75(6) . . ?
N1 Pd1 Cl1 173.38(6) . . ?
N3 Pd1 Cl1 95.76(6) . . ?
P1 Pd1 Cl1 88.91(2) . . ?
N6 Co1 N7 75.58(8) . . ?
N6 Co1 N4 73.09(8) . . ?
N7 Co1 N4 146.89(8) . . ?
N6 Co1 N8 94.79(8) . . ?
N7 Co1 N8 85.62(9) . . ?
N4 Co1 N8 86.54(8) . . ?
N6 Co1 Cl2 171.48(6) . . ?
N7 Co1 Cl2 112.41(6) . . ?
N4 Co1 Cl2 99.54(6) . . ?
N8 Co1 Cl2 88.92(6) . . ?
N6 Co1 Cl2 90.74(6) . 7 ?
N7 Co1 Cl2 92.10(6) . 7 ?
N4 Co1 Cl2 98.73(6) . 7 ?
N8 Co1 Cl2 173.29(6) . 7 ?
Cl2 Co1 Cl2 86.11(2) . 7 ?
Co1 Cl2 Co1 93.89(2) . 7 ?
O3 S1 O2 115.33(16) . . ?
O3 S1 O1 114.70(15) . . ?
O2 S1 O1 114.67(13) . . ?
O3 S1 C32 104.42(15) . . ?
O2 S1 C32 103.29(14) . . ?
O1 S1 C32 102.06(14) . . ?
C33 S2 F6 147(3) 2_556 2_556 ?
C33 S2 F5 84(3) 2_556 2_556 ?
F6 S2 F5 126.9(5) 2_556 2_556 ?
C33 S2 O4 98(3) 2_556 . ?
F6 S2 O4 115.4(6) 2_556 . ?
F5 S2 O4 17.4(3) 2_556 . ?
C33 S2 O5 50(2) 2_556 . ?
F6 S2 O5 106.2(8) 2_556 . ?
F5 S2 O5 99.4(9) 2_556 . ?
O4 S2 O5 116.6(9) . . ?
C33 S2 O6 150(3) 2_556 . ?
F6 S2 O6 11.2(6) 2_556 . ?
F5 S2 O6 126.0(5) 2_556 . ?
O4 S2 O6 111.9(5) . . ?
O5 S2 O6 116.3(8) . . ?
C33 S2 F4 46(2) 2_556 2_556 ?
F6 S2 F4 108.9(7) 2_556 2_556 ?
F5 S2 F4 99.6(6) 2_556 2_556 ?
O4 S2 F4 117.0(7) . 2_556 ?
O5 S2 F4 4.0(10) . 2_556 ?
O6 S2 F4 118.7(6) . 2_556 ?
C33 S2 C33 63(3) 2_556 . ?
F6 S2 C33 109.5(5) 2_556 . ?
F5 S2 C33 109.4(5) 2_556 . ?
O4 S2 C33 106.1(5) . . ?
O5 S2 C33 102.0(7) . . ?
O6 S2 C33 101.5(5) . . ?
F4 S2 C33 98.2(7) 2_556 . ?
C33 S2 S2 60(2) 2_556 2_556 ?
F6 S2 S2 116.8(5) 2_556 2_556 ?
F5 S2 S2 101.3(3) 2_556 2_556 ?
O4 S2 S2 98.9(4) . 2_556 ?
O5 S2 S2 102.6(6) . 2_556 ?
O6 S2 S2 108.1(4) . 2_556 ?
F4 S2 S2 98.6(5) 2_556 2_556 ?
C33 S2 S2 8.2(3) . 2_556 ?
O9 S3 O7 113.0(5) . . ?
O9 S3 O8 116.6(6) . . ?
O7 S3 O8 116.2(6) . . ?
O9 S3 C34 106.1(6) . . ?
O7 S3 C34 100.8(5) . . ?
O8 S3 C34 101.4(5) . . ?
O8F S3F O7F 114.7(8) . . ?
O8F S3F O9F 113.9(8) . . ?
O7F S3F O9F 113.5(8) . . ?
O8F S3F C34F 111.6(8) . . ?
O7F S3F C34F 103.5(8) . . ?
O9F S3F C34F 97.7(8) . . ?
C14 P1 C20 107.92(12) . . ?
C14 P1 C1 107.03(12) . . ?
C20 P1 C1 105.57(12) . . ?
C14 P1 Pd1 113.78(9) . . ?
C20 P1 Pd1 115.06(9) . . ?
C1 P1 Pd1 106.86(9) . . ?
O5 F4 C33 58(9) 2_556 . ?
O5 F4 S2 49(9) 2_556 2_556 ?
C33 F4 S2 9.6(5) . 2_556 ?
O4 F5 S2 88.7(17) 2_556 2_556 ?
O4 F5 C33 98.6(17) 2_556 . ?
S2 F5 C33 12.8(4) 2_556 . ?
O6 F6 S2 138(2) 2_556 2_556 ?
O6 F6 C33 141(2) 2_556 . ?
S2 F6 C33 7.1(6) 2_556 . ?
F5 O4 S2 73.9(17) 2_556 . ?
F5 O4 C33 65.1(15) 2_556 2_556 ?
S2 O4 C33 11.7(5) . 2_556 ?
F4 O5 C33 117(10) 2_556 2_556 ?
F4 O5 S2 127(9) 2_556 . ?
C33 O5 S2 10.7(5) 2_556 . ?
F6 O6 S2 30.6(18) 2_556 . ?
F6 O6 C33 30.2(19) 2_556 2_556 ?
S2 O6 C33 5.1(4) . 2_556 ?
C3 N1 N2 116.9(2) . . ?
C3 N1 Pd1 130.22(18) . . ?
N2 N1 Pd1 112.18(15) . . ?
C4 N2 N1 117.6(2) . . ?
C4 N2 C26 122.1(2) . . ?
N1 N2 C26 120.2(2) . . ?
C7 N3 C4 118.2(2) . . ?
C7 N3 Pd1 128.25(17) . . ?
C4 N3 Pd1 113.51(16) . . ?
C7 N4 C6 116.6(2) . . ?
C7 N4 Co1 125.53(17) . . ?
C6 N4 Co1 116.91(16) . . ?
N6 N5 C6 113.9(2) . . ?
N6 N5 C27 121.2(2) . . ?
C6 N5 C27 123.6(2) . . ?
C8 N6 N5 122.8(2) . . ?
C8 N6 Co1 118.52(18) . . ?
N5 N6 Co1 118.71(15) . . ?
C13 N7 C9 118.4(2) . . ?
C13 N7 Co1 127.18(18) . . ?
C9 N7 Co1 114.41(17) . . ?
C28 N8 Co1 178.0(2) . . ?
C2 C1 P1 111.79(18) . . ?
C2 C1 H1A 109.3 . . ?
P1 C1 H1A 109.3 . . ?
C2 C1 H1B 109.3 . . ?
P1 C1 H1B 109.3 . . ?
H1A C1 H1B 107.9 . . ?
C3 C2 C1 117.9(2) . . ?
C3 C2 H2A 107.8 . . ?
C1 C2 H2A 107.8 . . ?
C3 C2 H2B 107.8 . . ?
C1 C2 H2B 107.8 . . ?
H2A C2 H2B 107.2 . . ?
N1 C3 C2 124.9(2) . . ?
N1 C3 H3 117.5 . . ?
C2 C3 H3 117.5 . . ?
N2 C4 N3 116.6(2) . . ?
N2 C4 C5 123.4(2) . . ?
N3 C4 C5 120.0(2) . . ?
C6 C5 C4 117.0(2) . . ?
C6 C5 H5 121.5 . . ?
C4 C5 H5 121.5 . . ?
N4 C6 N5 115.3(2) . . ?
N4 C6 C5 122.2(2) . . ?
N5 C6 C5 122.6(2) . . ?
N4 C7 N3 125.4(2) . . ?
N4 C7 H7 117.3 . . ?
N3 C7 H7 117.3 . . ?
N6 C8 C9 115.1(2) . . ?
N6 C8 H8 122.4 . . ?
C9 C8 H8 122.4 . . ?
N7 C9 C10 122.2(3) . . ?
N7 C9 C8 116.2(2) . . ?
C10 C9 C8 121.4(2) . . ?
C9 C10 C11 118.8(3) . . ?
C9 C10 H10 120.6 . . ?
C11 C10 H10 120.6 . . ?
C12 C11 C10 119.1(3) . . ?
C12 C11 H11 120.4 . . ?
C10 C11 H11 120.4 . . ?
C11 C12 C13 118.7(3) . . ?
C11 C12 H12 120.6 . . ?
C13 C12 H12 120.6 . . ?
N7 C13 C12 122.7(3) . . ?
N7 C13 H13 118.6 . . ?
C12 C13 H13 118.6 . . ?
C15 C14 C19 119.8(2) . . ?
C15 C14 P1 120.4(2) . . ?
C19 C14 P1 119.8(2) . . ?
C16 C15 C14 119.5(3) . . ?
C16 C15 H15 120.2 . . ?
C14 C15 H15 120.2 . . ?
C17 C16 C15 120.3(3) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C16 C17 C18 120.3(3) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 H17 119.8 . . ?
C19 C18 C17 120.4(3) . . ?
C19 C18 H18 119.8 . . ?
C17 C18 H18 119.8 . . ?
C18 C19 C14 119.6(3) . . ?
C18 C19 H19 120.2 . . ?
C14 C19 H19 120.2 . . ?
C25 C20 C21 119.6(2) . . ?
C25 C20 P1 120.3(2) . . ?
C21 C20 P1 120.0(2) . . ?
C22 C21 C20 120.0(3) . . ?
C22 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
C21 C22 C23 120.1(3) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 H22 119.9 . . ?
C24 C23 C22 119.9(3) . . ?
C24 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
C23 C24 C25 120.4(3) . . ?
C23 C24 H24 119.8 . . ?
C25 C24 H24 119.8 . . ?
C20 C25 C24 119.9(3) . . ?
C20 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
N2 C26 H26A 109.5 . . ?
N2 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
N2 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N5 C27 H27A 109.5 . . ?
N5 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
N5 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N8 C28 C29 179.5(3) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N9 C30 C31 179.1(4) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
F3 C32 F2 107.6(3) . . ?
F3 C32 F1 108.5(3) . . ?
F2 C32 F1 107.2(3) . . ?
F3 C32 S1 109.9(2) . . ?
F2 C32 S1 111.8(2) . . ?
F1 C32 S1 111.7(2) . . ?
S2 C33 O5 120(3) 2_556 2_556 ?
S2 C33 F4 125(3) 2_556 . ?
O5 C33 F4 5.1(12) 2_556 . ?
S2 C33 F6 26(2) 2_556 . ?
O5 C33 F6 101.7(11) 2_556 . ?
F4 C33 F6 105.7(10) . . ?
S2 C33 F5 83(3) 2_556 . ?
O5 C33 F5 108.8(14) 2_556 . ?
F4 C33 F5 110.0(10) . . ?
F6 C33 F5 107.9(7) . . ?
S2 C33 O4 71(3) 2_556 2_556 ?
O5 C33 O4 123.8(14) 2_556 2_556 ?
F4 C33 O4 125.6(11) . 2_556 ?
F6 C33 O4 96.8(7) . 2_556 ?
F5 C33 O4 16.3(4) . 2_556 ?
S2 C33 O6 25(2) 2_556 2_556 ?
O5 C33 O6 109.6(12) 2_556 2_556 ?
F4 C33 O6 113.4(10) . 2_556 ?
F6 C33 O6 8.9(5) . 2_556 ?
F5 C33 O6 108.1(7) . 2_556 ?
O4 C33 O6 95.3(6) 2_556 2_556 ?
S2 C33 C33 108(3) 2_556 2_556 ?
O5 C33 C33 117.2(10) 2_556 2_556 ?
F4 C33 C33 112.7(7) . 2_556 ?
F6 C33 C33 103.7(11) . 2_556 ?
F5 C33 C33 116.1(7) . 2_556 ?
O4 C33 C33 108.8(6) 2_556 2_556 ?
O6 C33 C33 96.0(10) 2_556 2_556 ?
S2 C33 S2 112(3) 2_556 . ?
O5 C33 S2 118.6(11) 2_556 . ?
F4 C33 S2 113.8(7) . . ?
F6 C33 S2 111.2(7) . . ?
F5 C33 S2 108.1(7) . . ?
O4 C33 S2 102.3(8) 2_556 . ?
O6 C33 S2 103.1(6) 2_556 . ?
C33 C33 S2 9.0(4) 2_556 . ?
F8 C34 F7 113.4(10) . . ?
F8 C34 F9 107.0(10) . . ?
F7 C34 F9 106.7(10) . . ?
F8 C34 S3 113.9(9) . . ?
F7 C34 S3 112.1(8) . . ?
F9 C34 S3 102.7(7) . . ?
F9F C34F F8F 108.6(13) . . ?
F9F C34F F7F 109.5(13) . . ?
F8F C34F F7F 102.9(13) . . ?
F9F C34F S3F 121.8(12) . . ?
F8F C34F S3F 111.2(11) . . ?
F7F C34F S3F 101.1(10) . . ?

_refine_diff_density_max         0.730
_refine_diff_density_min         -1.024
_refine_diff_density_rms         0.100


_exptl_crystal_recrystallization_method 
'Vapour diffusion of Et2O into CH3CN solution'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive,Hygroscopic
####################################################################### 
# 
# 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_[PdCoL3(SO3CF3)3(CH3CN)]
_database_code_depnum_ccdc_archive 'CCDC 2088990'
loop_
_audit_author_name
_audit_author_address
'Reike Clauss'
;Leipzig University
Germany
;
_audit_update_record             
;
2021-10-02 deposited with the CCDC.	2021-11-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        '[PdCoL3(SO3CF3)3(CH3CN)]'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H38 Co F9 N8 O9 P Pd S3, C H Cl3'
_chemical_formula_sum            'C33 H39 Cl3 Co F9 N8 O9 P Pd S3'
_chemical_formula_weight         1261.55

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.1206(6)
_cell_length_b                   13.1911(7)
_cell_length_c                   18.4522(11)
_cell_angle_alpha                104.114(5)
_cell_angle_beta                 95.533(5)
_cell_angle_gamma                95.584(5)
_cell_volume                     2359.2(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    4605
_cell_measurement_theta_min      2.1910
_cell_measurement_theta_max      29.0250

_exptl_crystal_description       plate
_exptl_crystal_colour            'clear intense orange'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.776
_exptl_crystal_F_000             1266
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    1.164
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.64217
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.3560
_diffrn_reflns_number            23465
_diffrn_reflns_av_unetI/netI     0.1271
_diffrn_reflns_av_R_equivalents  0.0703
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.717
_diffrn_reflns_theta_max         30.717
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.867
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.867
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.867
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             12718
_reflns_number_gt                8154
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0160P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12718
_refine_ls_number_parameters     622
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1109
_refine_ls_R_factor_gt           0.0612
_refine_ls_wR_factor_ref         0.1109
_refine_ls_wR_factor_gt          0.0920
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_restrained_S_all      1.006
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
P1 P 0.44526(11) 0.79415(9) 0.61528(7) 0.0174(2) Uani 1 1 d . . . . .
S1 S -0.00873(11) 0.29412(9) 0.63226(7) 0.0232(3) Uani 1 1 d . . . . .
F1 F 0.1264(3) 0.1399(2) 0.6477(2) 0.0543(10) Uani 1 1 d . . . . .
O1 O 0.0571(3) 0.3573(2) 0.70461(17) 0.0250(7) Uani 1 1 d . . . . .
Pd1 Pd 0.39475(3) 0.70770(3) 0.70336(2) 0.01675(8) Uani 1 1 d . . . . .
N1 N -0.0470(3) 0.2822(3) 0.8583(2) 0.0200(8) Uani 1 1 d . . . . .
Co1 Co 0.08271(5) 0.38467(4) 0.81846(3) 0.01698(14) Uani 1 1 d . . . . .
F3 F 0.0715(3) 0.1432(3) 0.53337(18) 0.0722(14) Uani 1 1 d . . . . .
O3 O -0.0166(3) 0.3515(3) 0.57555(18) 0.0353(9) Uani 1 1 d . . . . .
N3 N 0.2375(3) 0.5139(3) 0.96136(19) 0.0164(8) Uani 1 1 d . . . . .
Cl3 Cl 0.37215(11) -0.05171(10) 0.92564(8) 0.0347(3) Uani 1 1 d . . . . .
S3 S 0.35049(11) 0.26005(8) 0.84256(7) 0.0199(2) Uani 1 1 d . . . . .
N2 N 0.1391(3) 0.4322(3) 0.9340(2) 0.0176(8) Uani 1 1 d . . . . .
S2 S -0.09930(11) 0.57910(9) 0.80505(6) 0.0193(2) Uani 1 1 d . . . . .
Cl2 Cl 0.11151(12) 0.02178(11) 0.93380(8) 0.0432(4) Uani 1 1 d . . . . .
F2 F 0.2296(3) 0.2542(3) 0.6019(2) 0.0634(11) Uani 1 1 d . . . . .
O2 O -0.1261(3) 0.2266(3) 0.6360(2) 0.0339(9) Uani 1 1 d . . . . .
C2 C 0.2742(4) 0.5575(3) 0.7838(2) 0.0164(9) Uani 1 1 d . . . . .
H2 H 0.229936 0.529794 0.734030 0.020 Uiso 1 1 calc R U . . .
F4 F -0.2920(3) 0.5903(2) 0.70297(16) 0.0357(7) Uani 1 1 d . . . . .
O4 O -0.0683(3) 0.4893(2) 0.83412(17) 0.0214(7) Uani 1 1 d . . . . .
C4 C 0.2922(4) 0.5546(3) 0.9078(2) 0.0163(9) Uani 1 1 d . . . . .
Cl4 Cl 0.14023(12) -0.17259(9) 0.82887(7) 0.0325(3) Uani 1 1 d . . . . .
N4 N 0.2315(3) 0.5139(3) 0.8349(2) 0.0162(8) Uani 1 1 d . . . . .
F6 F -0.3567(2) 0.5235(2) 0.79102(17) 0.0361(7) Uani 1 1 d . . . . .
O6 O -0.0124(3) 0.6042(2) 0.75357(18) 0.0254(7) Uani 1 1 d . . . . .
C6 C 0.4408(4) 0.6718(3) 0.8632(2) 0.0150(9) Uani 1 1 d . . . . .
N6 N 0.5490(3) 0.7447(3) 0.8762(2) 0.0180(8) Uani 1 1 d . . . . .
N5 N 0.3722(3) 0.6358(3) 0.79288(19) 0.0135(7) Uani 1 1 d . . . . .
F5 F -0.2576(3) 0.4323(2) 0.70396(17) 0.0385(8) Uani 1 1 d . . . . .
O5 O -0.1294(3) 0.6662(2) 0.86225(17) 0.0255(8) Uani 1 1 d . . . . .
C5 C 0.3999(4) 0.6314(3) 0.9225(2) 0.0178(9) Uani 1 1 d . . . . .
H5 H 0.446179 0.656985 0.971966 0.021 Uiso 1 1 calc R U . . .
F7 F 0.4366(3) 0.1995(2) 0.71124(16) 0.0360(7) Uani 1 1 d . . . . .
O7 O 0.2173(3) 0.2671(2) 0.80813(17) 0.0220(7) Uani 1 1 d . . . . .
C7 C 0.2932(4) 0.5403(4) 1.0400(2) 0.0245(11) Uani 1 1 d . . . . .
H7A H 0.339008 0.482248 1.050253 0.037 Uiso 1 1 calc R U . . .
H7B H 0.221027 0.552174 1.071746 0.037 Uiso 1 1 calc R U . . .
H7C H 0.357215 0.604488 1.051275 0.037 Uiso 1 1 calc R U . . .
N7 N 0.6132(3) 0.7879(3) 0.8262(2) 0.0174(8) Uani 1 1 d . . . . .
F8 F 0.5841(2) 0.2954(2) 0.79834(16) 0.0365(7) Uani 1 1 d . . . . .
O8 O 0.4008(3) 0.3455(2) 0.90682(17) 0.0244(8) Uani 1 1 d . . . . .
C8 C 0.6244(4) 0.7791(4) 0.9520(2) 0.0260(11) Uani 1 1 d . . . . .
H8A H 0.660787 0.718828 0.965166 0.039 Uiso 1 1 calc R U . . .
H8B H 0.564729 0.807700 0.988490 0.039 Uiso 1 1 calc R U . . .
H8C H 0.697957 0.833608 0.952763 0.039 Uiso 1 1 calc R U . . .
N8 N 0.1997(4) 0.6434(3) 0.6496(2) 0.0228(9) Uani 1 1 d . . . . .
F9 F 0.4289(3) 0.3660(2) 0.74803(16) 0.0326(7) Uani 1 1 d . . . . .
O9 O 0.3708(3) 0.1571(2) 0.85009(18) 0.0290(8) Uani 1 1 d . . . . .
C9 C 0.0820(4) 0.3784(3) 0.9747(3) 0.0186(9) Uani 1 1 d . . . . .
H9 H 0.106597 0.392253 1.027503 0.022 Uiso 1 1 calc R U . . .
C10 C -0.0235(4) 0.2943(3) 0.9336(3) 0.0190(10) Uani 1 1 d . . . . .
C15 C 0.5688(4) 0.7789(3) 0.7576(2) 0.0167(9) Uani 1 1 d . . . . .
C17 C 0.7979(4) 0.8683(4) 0.7481(3) 0.0287(11) Uani 1 1 d . . . . .
H17 H 0.832288 0.852348 0.793229 0.034 Uiso 1 1 calc R U . . .
C18 C 0.8788(4) 0.9242(4) 0.7120(3) 0.0309(12) Uani 1 1 d . . . . .
H18 H 0.969573 0.946956 0.732625 0.037 Uiso 1 1 calc R U . . .
C12 C -0.1977(5) 0.1572(4) 0.9296(3) 0.0329(12) Uani 1 1 d . . . . .
H12 H -0.249659 0.114385 0.953610 0.039 Uiso 1 1 calc R U . . .
C13 C -0.2214(5) 0.1440(4) 0.8536(3) 0.0314(12) Uani 1 1 d . . . . .
H13 H -0.290115 0.091802 0.824312 0.038 Uiso 1 1 calc R U . . .
C11 C -0.0974(4) 0.2334(4) 0.9711(3) 0.0264(11) Uani 1 1 d . . . . .
H11 H -0.079244 0.244127 1.024069 0.032 Uiso 1 1 calc R U . . .
C16 C 0.6631(4) 0.8350(3) 0.7174(3) 0.0194(10) Uani 1 1 d . . . . .
C14 C -0.1441(4) 0.2074(3) 0.8191(3) 0.0251(11) Uani 1 1 d . . . . .
H14 H -0.160998 0.197256 0.766102 0.030 Uiso 1 1 calc R U . . .
C20 C 0.6987(4) 0.9130(4) 0.6150(3) 0.0272(11) Uani 1 1 d . . . . .
H20 H 0.664954 0.927650 0.569304 0.033 Uiso 1 1 calc R U . . .
C19 C 0.8307(4) 0.9479(4) 0.6460(3) 0.0307(12) Uani 1 1 d . . . . .
H19 H 0.887542 0.987770 0.622217 0.037 Uiso 1 1 calc R U . . .
C21 C 0.6164(4) 0.8565(3) 0.6512(3) 0.0209(10) Uani 1 1 d . . . . .
C22 C 0.4548(4) 0.7055(3) 0.5200(2) 0.0194(10) Uani 1 1 d . . . . .
C23 C 0.4644(4) 0.7618(4) 0.4576(3) 0.0260(11) Uani 1 1 d . . . . .
H23A H 0.480701 0.711850 0.411497 0.039 Uiso 1 1 calc R U . . .
H23B H 0.538288 0.819388 0.472807 0.039 Uiso 1 1 calc R U . . .
H23C H 0.380398 0.790409 0.448357 0.039 Uiso 1 1 calc R U . . .
C24 C 0.5791(4) 0.6497(3) 0.5279(3) 0.0259(11) Uani 1 1 d . . . . .
H24A H 0.580604 0.594237 0.481826 0.039 Uiso 1 1 calc R U . . .
H24B H 0.576752 0.618392 0.570852 0.039 Uiso 1 1 calc R U . . .
H24C H 0.659589 0.700848 0.536166 0.039 Uiso 1 1 calc R U . . .
C25 C 0.3320(4) 0.6217(3) 0.4980(3) 0.0239(10) Uani 1 1 d . . . . .
H25A H 0.336801 0.575470 0.448213 0.036 Uiso 1 1 calc R U . . .
H25B H 0.250572 0.656118 0.496708 0.036 Uiso 1 1 calc R U . . .
H25C H 0.330048 0.579790 0.535191 0.036 Uiso 1 1 calc R U . . .
C26 C 0.3395(4) 0.9029(3) 0.6139(3) 0.0207(10) Uani 1 1 d . . . . .
C27 C 0.4005(4) 0.9877(3) 0.5795(3) 0.0255(11) Uani 1 1 d . . . . .
H27A H 0.406583 0.957166 0.526120 0.038 Uiso 1 1 calc R U . . .
H27B H 0.490167 1.015954 0.605935 0.038 Uiso 1 1 calc R U . . .
H27C H 0.343893 1.044649 0.584448 0.038 Uiso 1 1 calc R U . . .
C28 C 0.2009(4) 0.8596(3) 0.5712(3) 0.0276(12) Uani 1 1 d . . . . .
H28A H 0.148569 0.917967 0.570005 0.041 Uiso 1 1 calc R U . . .
H28B H 0.155495 0.811708 0.596687 0.041 Uiso 1 1 calc R U . . .
H28C H 0.209659 0.821201 0.519641 0.041 Uiso 1 1 calc R U . . .
C29 C 0.3278(5) 0.9523(4) 0.6967(3) 0.0310(12) Uani 1 1 d . . . . .
H29A H 0.276902 1.012513 0.700607 0.047 Uiso 1 1 calc R U . . .
H29B H 0.417374 0.976106 0.724479 0.047 Uiso 1 1 calc R U . . .
H29C H 0.281435 0.899815 0.718113 0.047 Uiso 1 1 calc R U . . .
C30 C 0.0911(4) 0.6245(3) 0.6241(2) 0.0212(10) Uani 1 1 d . . . . .
C31 C -0.0474(4) 0.6028(4) 0.5888(3) 0.0301(12) Uani 1 1 d . . . . .
H31A H -0.052403 0.618285 0.539324 0.045 Uiso 1 1 calc R U . . .
H31B H -0.102665 0.647097 0.620636 0.045 Uiso 1 1 calc R U . . .
H31C H -0.080077 0.528408 0.582578 0.045 Uiso 1 1 calc R U . . .
C32 C 0.1108(5) 0.2028(5) 0.6018(3) 0.0408(15) Uani 1 1 d . . . . .
C33 C -0.2589(4) 0.5282(4) 0.7469(3) 0.0252(11) Uani 1 1 d . . . . .
C34 C 0.4548(4) 0.2810(4) 0.7709(3) 0.0251(11) Uani 1 1 d . . . . .
C35 C 0.2176(4) -0.0452(3) 0.8749(3) 0.0262(11) Uani 1 1 d . . . . .
H35 H 0.235139 -0.006151 0.836006 0.031 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
P1 C21 1.831(4) . ?
P1 C26 1.875(4) . ?
P1 C22 1.876(4) . ?
P1 Pd1 2.2703(13) . ?
S1 O2 1.432(3) . ?
S1 O3 1.434(4) . ?
S1 O1 1.449(3) . ?
S1 C32 1.821(5) . ?
F1 C32 1.332(7) . ?
O1 Co1 2.029(3) . ?
Pd1 C15 1.966(4) . ?
Pd1 N5 2.116(3) . ?
Pd1 N8 2.119(4) . ?
N1 C14 1.337(5) . ?
N1 C10 1.354(6) . ?
N1 Co1 2.101(4) . ?
Co1 N2 2.076(4) . ?
Co1 N4 2.104(4) . ?
Co1 O7 2.148(3) . ?
Co1 O4 2.150(3) . ?
F3 C32 1.315(5) . ?
N3 N2 1.355(4) . ?
N3 C4 1.371(6) . ?
N3 C7 1.450(5) . ?
Cl3 C35 1.764(4) . ?
S3 O9 1.430(3) . ?
S3 O8 1.434(3) . ?
S3 O7 1.455(3) . ?
S3 C34 1.825(5) . ?
N2 C9 1.291(6) . ?
S2 O6 1.429(3) . ?
S2 O5 1.437(3) . ?
S2 O4 1.463(3) . ?
S2 C33 1.820(5) . ?
Cl2 C35 1.748(4) . ?
F2 C32 1.321(6) . ?
C2 N4 1.304(5) . ?
C2 N5 1.327(5) . ?
F4 C33 1.330(5) . ?
C4 C5 1.372(6) . ?
C4 N4 1.378(5) . ?
Cl4 C35 1.754(4) . ?
F6 C33 1.347(5) . ?
C6 N6 1.347(5) . ?
C6 N5 1.362(5) . ?
C6 C5 1.407(6) . ?
N6 N7 1.377(5) . ?
N6 C8 1.470(5) . ?
F5 C33 1.320(5) . ?
F7 C34 1.322(5) . ?
N7 C15 1.275(5) . ?
F8 C34 1.335(5) . ?
N8 C30 1.131(5) . ?
F9 C34 1.330(5) . ?
C9 C10 1.465(6) . ?
C10 C11 1.391(7) . ?
C15 C16 1.507(6) . ?
C17 C18 1.373(7) . ?
C17 C16 1.410(6) . ?
C18 C19 1.384(7) . ?
C12 C13 1.364(7) . ?
C12 C11 1.380(6) . ?
C13 C14 1.395(7) . ?
C16 C21 1.371(6) . ?
C20 C21 1.386(6) . ?
C20 C19 1.389(6) . ?
C22 C23 1.519(6) . ?
C22 C24 1.531(5) . ?
C22 C25 1.532(6) . ?
C26 C27 1.523(6) . ?
C26 C28 1.525(6) . ?
C26 C29 1.530(6) . ?
C30 C31 1.458(5) . ?

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
C21 P1 C26 106.9(2) . . ?
C21 P1 C22 105.9(2) . . ?
C26 P1 C22 114.2(2) . . ?
C21 P1 Pd1 102.42(16) . . ?
C26 P1 Pd1 111.92(15) . . ?
C22 P1 Pd1 114.23(15) . . ?
O2 S1 O3 117.0(2) . . ?
O2 S1 O1 114.6(2) . . ?
O3 S1 O1 113.2(2) . . ?
O2 S1 C32 103.6(3) . . ?
O3 S1 C32 103.4(3) . . ?
O1 S1 C32 102.7(2) . . ?
S1 O1 Co1 149.0(2) . . ?
C15 Pd1 N5 88.12(16) . . ?
C15 Pd1 N8 174.85(15) . . ?
N5 Pd1 N8 92.29(14) . . ?
C15 Pd1 P1 84.54(14) . . ?
N5 Pd1 P1 172.65(9) . . ?
N8 Pd1 P1 95.05(11) . . ?
C14 N1 C10 117.9(4) . . ?
C14 N1 Co1 128.6(3) . . ?
C10 N1 Co1 113.5(3) . . ?
O1 Co1 N2 169.35(14) . . ?
O1 Co1 N1 113.10(14) . . ?
N2 Co1 N1 77.48(14) . . ?
O1 Co1 N4 94.46(13) . . ?
N2 Co1 N4 75.02(14) . . ?
N1 Co1 N4 152.36(14) . . ?
O1 Co1 O7 89.00(12) . . ?
N2 Co1 O7 90.42(12) . . ?
N1 Co1 O7 86.91(12) . . ?
N4 Co1 O7 95.94(12) . . ?
O1 Co1 O4 93.92(12) . . ?
N2 Co1 O4 87.91(12) . . ?
N1 Co1 O4 85.92(12) . . ?
N4 Co1 O4 90.36(12) . . ?
O7 Co1 O4 172.83(13) . . ?
N2 N3 C4 114.9(3) . . ?
N2 N3 C7 120.1(4) . . ?
C4 N3 C7 124.1(4) . . ?
O9 S3 O8 115.8(2) . . ?
O9 S3 O7 114.25(19) . . ?
O8 S3 O7 114.30(17) . . ?
O9 S3 C34 104.3(2) . . ?
O8 S3 C34 103.7(2) . . ?
O7 S3 C34 102.2(2) . . ?
C9 N2 N3 124.3(4) . . ?
C9 N2 Co1 117.4(3) . . ?
N3 N2 Co1 118.2(3) . . ?
O6 S2 O5 116.5(2) . . ?
O6 S2 O4 114.54(18) . . ?
O5 S2 O4 113.04(19) . . ?
O6 S2 C33 104.2(2) . . ?
O5 S2 C33 104.29(19) . . ?
O4 S2 C33 102.1(2) . . ?
N4 C2 N5 127.9(4) . . ?
S2 O4 Co1 134.49(19) . . ?
N3 C4 C5 124.5(4) . . ?
N3 C4 N4 115.8(4) . . ?
C5 C4 N4 119.7(4) . . ?
C2 N4 C4 117.0(4) . . ?
C2 N4 Co1 127.3(3) . . ?
C4 N4 Co1 115.6(3) . . ?
N6 C6 N5 120.3(4) . . ?
N6 C6 C5 119.7(4) . . ?
N5 C6 C5 119.9(4) . . ?
C6 N6 N7 129.6(4) . . ?
C6 N6 C8 119.2(4) . . ?
N7 N6 C8 110.8(3) . . ?
C2 N5 C6 116.3(4) . . ?
C2 N5 Pd1 118.7(3) . . ?
C6 N5 Pd1 124.6(3) . . ?
C4 C5 C6 119.0(4) . . ?
S3 O7 Co1 136.12(17) . . ?
C15 N7 N6 125.9(4) . . ?
C30 N8 Pd1 169.4(4) . . ?
N2 C9 C10 115.3(4) . . ?
N1 C10 C11 122.6(4) . . ?
N1 C10 C9 116.2(4) . . ?
C11 C10 C9 121.2(4) . . ?
N7 C15 C16 113.2(4) . . ?
N7 C15 Pd1 127.6(3) . . ?
C16 C15 Pd1 119.2(3) . . ?
C18 C17 C16 119.2(5) . . ?
C17 C18 C19 121.3(4) . . ?
C13 C12 C11 119.3(5) . . ?
C12 C13 C14 119.7(5) . . ?
C12 C11 C10 118.5(5) . . ?
C21 C16 C17 119.4(4) . . ?
C21 C16 C15 119.7(4) . . ?
C17 C16 C15 120.9(4) . . ?
N1 C14 C13 122.0(5) . . ?
C21 C20 C19 119.6(5) . . ?
C18 C19 C20 119.4(5) . . ?
C16 C21 C20 121.1(4) . . ?
C16 C21 P1 112.7(4) . . ?
C20 C21 P1 126.0(4) . . ?
C23 C22 C24 109.4(4) . . ?
C23 C22 C25 108.7(4) . . ?
C24 C22 C25 108.1(4) . . ?
C23 C22 P1 114.6(3) . . ?
C24 C22 P1 106.4(3) . . ?
C25 C22 P1 109.5(3) . . ?
C27 C26 C28 108.4(4) . . ?
C27 C26 C29 108.9(4) . . ?
C28 C26 C29 109.8(4) . . ?
C27 C26 P1 113.9(3) . . ?
C28 C26 P1 111.0(3) . . ?
C29 C26 P1 104.8(3) . . ?
N8 C30 C31 177.4(5) . . ?
F3 C32 F2 108.1(5) . . ?
F3 C32 F1 108.1(5) . . ?
F2 C32 F1 107.3(4) . . ?
F3 C32 S1 111.2(3) . . ?
F2 C32 S1 110.9(4) . . ?
F1 C32 S1 111.2(4) . . ?
F5 C33 F4 108.5(4) . . ?
F5 C33 F6 107.6(4) . . ?
F4 C33 F6 107.1(4) . . ?
F5 C33 S2 111.9(3) . . ?
F4 C33 S2 111.5(3) . . ?
F6 C33 S2 109.9(3) . . ?
F7 C34 F9 108.1(4) . . ?
F7 C34 F8 107.5(3) . . ?
F9 C34 F8 107.5(4) . . ?
F7 C34 S3 111.8(3) . . ?
F9 C34 S3 111.3(3) . . ?
F8 C34 S3 110.4(3) . . ?
Cl2 C35 Cl4 110.1(3) . . ?
Cl2 C35 Cl3 111.5(3) . . ?
Cl4 C35 Cl3 110.1(2) . . ?

_refine_diff_density_max         0.676
_refine_diff_density_min         -1.547
_refine_diff_density_rms         0.136


_exptl_crystal_recrystallization_method 
'Layering CHCl3 solution with n-pentane (1:3)'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive,Hygroscopic
