# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_Pd-tpa-1
_database_code_depnum_ccdc_archive 'CCDC 1992565'
loop_
_audit_author_name
_audit_author_address
'Denis Samsonenko'
;Nikolaev Institute of Inorganic Chemistry SB RAS
Russia
;
_audit_update_record             
;
2020-03-25 deposited with the CCDC.	2020-07-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C23 H22.5 F6 N5.5 O6 Pd S2'
_chemical_formula_weight         756.48

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'
S S 0.1246 0.1234 '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                   10.7874(3)
_cell_length_b                   12.7380(5)
_cell_length_c                   13.2995(6)
_cell_angle_alpha                106.700(4)
_cell_angle_beta                 107.957(3)
_cell_angle_gamma                108.746(3)
_cell_volume                     1487.07(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    140(2)
_cell_measurement_reflns_used    7492
_cell_measurement_theta_min      2.66
_cell_measurement_theta_max      28.70

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.689
_exptl_crystal_F_000             758
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    0.849
_shelx_estimated_absorpt_T_min   0.755
_shelx_estimated_absorpt_T_max   0.959
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.96562
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?

_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            AtlasS2
_diffrn_ambient_temperature      140(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_measurement_device_type  'New Xcalibur, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.6
_diffrn_reflns_number            12243
_diffrn_reflns_av_unetI/netI     0.0347
_diffrn_reflns_av_R_equivalents  0.0200
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.869
_diffrn_reflns_theta_max         29.043
_diffrn_reflns_theta_full        25.500
_diffrn_measured_fraction_theta_max 0.818
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.818
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.818
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6509
_reflns_number_gt                5841
_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 1.171.39.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT-2018 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018 (Sheldrick, 2015)'
_computing_molecular_graphics    'ShelXle (Hübschle, 2011)'
_computing_publication_material  'CIFTAB (Sheldrick, 2015)'

_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)+(0.0263P)²+1.0261P] 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         6509
_refine_ls_number_parameters     445
_refine_ls_number_restraints     138
_refine_ls_R_factor_all          0.0334
_refine_ls_R_factor_gt           0.0279
_refine_ls_wR_factor_ref         0.0671
_refine_ls_wR_factor_gt          0.0646
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.045
_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 0.04295(2) 0.34297(2) 0.68821(2) 0.01671(6) Uani 1 1 d . . . . .
N1 N 0.1259(2) 0.34042(16) 0.84513(16) 0.0193(4) Uani 1 1 d . . . . .
C11 C 0.0603(3) 0.3269(2) 0.9145(2) 0.0251(5) Uani 1 1 d . . . . .
H11 H -0.032870 0.325639 0.894234 0.030 Uiso 1 1 calc R U . . .
C12 C 0.1251(3) 0.3147(2) 1.0144(2) 0.0320(6) Uani 1 1 d . . . . .
H12 H 0.077397 0.305742 1.062834 0.038 Uiso 1 1 calc R U . . .
C13 C 0.2599(3) 0.3157(2) 1.0436(2) 0.0335(6) Uani 1 1 d . . . . .
H13 H 0.305112 0.305918 1.111536 0.040 Uiso 1 1 calc R U . . .
C14 C 0.3288(3) 0.3312(2) 0.9726(2) 0.0266(5) Uani 1 1 d . . . . .
H14 H 0.421940 0.332716 0.991445 0.032 Uiso 1 1 calc R U . . .
C15 C 0.2596(2) 0.34442(19) 0.87413(19) 0.0194(4) Uani 1 1 d . . . . .
C16 C 0.3301(2) 0.3713(2) 0.79705(19) 0.0205(4) Uani 1 1 d . . . . .
H16A H 0.390868 0.460866 0.829066 0.025 Uiso 1 1 calc R U . . .
H16B H 0.394034 0.330603 0.794776 0.025 Uiso 1 1 calc R U . . .
N2 N 0.0041(2) 0.34981(16) 0.53263(16) 0.0183(4) Uani 1 1 d . . . . .
C21 C -0.1221(2) 0.3293(2) 0.4508(2) 0.0223(5) Uani 1 1 d . . . . .
H21 H -0.205637 0.311631 0.465417 0.027 Uiso 1 1 calc R U . . .
C22 C -0.1333(3) 0.3333(2) 0.3464(2) 0.0251(5) Uani 1 1 d . . . . .
H22 H -0.223116 0.319838 0.289866 0.030 Uiso 1 1 calc R U . . .
C23 C -0.0119(3) 0.3573(2) 0.3245(2) 0.0237(5) Uani 1 1 d . . . . .
H23 H -0.017975 0.360358 0.252685 0.028 Uiso 1 1 calc R U . . .
C24 C 0.1180(2) 0.3768(2) 0.4076(2) 0.0211(5) Uani 1 1 d . . . . .
H24 H 0.201447 0.391666 0.393142 0.025 Uiso 1 1 calc R U . . .
C25 C 0.1242(2) 0.37411(19) 0.51260(19) 0.0183(4) Uani 1 1 d . . . . .
C26 C 0.2594(2) 0.4010(2) 0.6128(2) 0.0199(4) Uani 1 1 d . . . . .
H26A H 0.311008 0.489501 0.666635 0.024 Uiso 1 1 calc R U . . .
H26B H 0.325978 0.379312 0.583643 0.024 Uiso 1 1 calc R U . . .
N3 N -0.0111(2) 0.07905(19) 0.6432(2) 0.0365(5) Uani 1 1 d . . . . .
C31 C -0.0607(4) 0.0053(3) 0.6899(3) 0.0500(8) Uani 1 1 d . . . . .
H31 H -0.155701 -0.013949 0.684899 0.060 Uiso 1 1 calc R U . . .
C32 C 0.0169(4) -0.0437(3) 0.7440(3) 0.0581(10) Uani 1 1 d . . . . .
H32 H -0.022959 -0.095186 0.776723 0.070 Uiso 1 1 calc R U . . .
C33 C 0.1538(4) -0.0182(3) 0.7510(3) 0.0566(10) Uani 1 1 d . . . . .
H33 H 0.209132 -0.053076 0.787190 0.068 Uiso 1 1 calc R U . . .
C34 C 0.2109(3) 0.0603(2) 0.7039(2) 0.0375(6) Uani 1 1 d . . . . .
H34 H 0.305549 0.080443 0.707870 0.045 Uiso 1 1 calc R U . . .
C35 C 0.1249(3) 0.1068(2) 0.6520(2) 0.0239(5) Uani 1 1 d . . . . .
C36 C 0.1784(3) 0.1938(2) 0.6013(2) 0.0237(5) Uani 1 1 d . . . . .
H36A H 0.102396 0.165784 0.521742 0.028 Uiso 1 1 calc R U . . .
H36B H 0.266583 0.191999 0.594452 0.028 Uiso 1 1 calc R U . . .
N4 N 0.21486(18) 0.32561(15) 0.67648(15) 0.0165(4) Uani 1 1 d . . . . .
N1A N -0.1305(2) 0.36419(17) 0.69843(17) 0.0226(4) Uani 1 1 d D . . . .
C11A C -0.2276(3) 0.3786(2) 0.7028(2) 0.0222(5) Uani 1 1 d D . . . .
C12A C -0.3507(3) 0.3976(2) 0.7095(2) 0.0280(5) Uani 1 1 d D . . . .
H2AA H -0.441174 0.330756 0.642997 0.042 Uiso 1 1 calc R U . . .
H2AB H -0.340544 0.476032 0.707298 0.042 Uiso 1 1 calc R U . . .
H2AC H -0.353654 0.398702 0.782687 0.042 Uiso 1 1 calc R U . . .
O11 O 0.39509(18) 0.62781(15) 0.55191(16) 0.0314(4) Uani 1 1 d . . . . .
O12 O 0.62795(19) 0.74511(16) 0.56000(15) 0.0343(4) Uani 1 1 d . . . . .
O13 O 0.6156(2) 0.63540(18) 0.68099(17) 0.0416(5) Uani 1 1 d . . . . .
S1 S 0.55098(6) 0.69382(5) 0.61898(5) 0.02035(12) Uani 1 1 d . . . . .
C1 C 0.5760(3) 0.8278(2) 0.7352(2) 0.0315(6) Uani 1 1 d . . . . .
F11 F 0.51315(19) 0.79652(16) 0.80050(15) 0.0475(4) Uani 1 1 d . . . . .
F12 F 0.71600(19) 0.90208(15) 0.80651(15) 0.0549(5) Uani 1 1 d . . . . .
F13 F 0.5169(2) 0.89046(16) 0.69123(17) 0.0651(6) Uani 1 1 d . . . . .
O21 O 0.6923(2) 1.37440(16) 1.12898(16) 0.0331(4) Uani 1 1 d . . . . .
O22 O 0.6372(2) 1.35891(19) 0.93464(17) 0.0413(5) Uani 1 1 d . . . . .
O23 O 0.8731(2) 1.38147(19) 1.05663(19) 0.0446(5) Uani 1 1 d . . . . .
S2 S 0.72143(6) 1.34102(5) 1.02909(5) 0.02375(13) Uani 1 1 d D . . . .
C2 C 0.6571(11) 1.1762(5) 0.9678(10) 0.054(2) Uani 0.53(2) 1 d D U P A 1
F21 F 0.7291(13) 1.1401(10) 1.0391(11) 0.069(2) Uani 0.53(2) 1 d D U P A 1
F22 F 0.5134(11) 1.1152(9) 0.9256(11) 0.073(2) Uani 0.53(2) 1 d D U P A 1
F23 F 0.6949(14) 1.1445(9) 0.8815(8) 0.078(2) Uani 0.53(2) 1 d D U P A 1
C2' C 0.6401(13) 1.1750(6) 0.9787(9) 0.051(2) Uani 0.47(2) 1 d D U P A 2
F21' F 0.7010(14) 1.1457(11) 1.0630(9) 0.057(2) Uani 0.47(2) 1 d D U P A 2
F22' F 0.5022(12) 1.1306(10) 0.9637(10) 0.061(2) Uani 0.47(2) 1 d D U P A 2
F23' F 0.6359(16) 1.1175(10) 0.8758(9) 0.077(2) Uani 0.47(2) 1 d D U P A 2
N2A N 0.4612(11) 0.0882(8) 0.5818(9) 0.099(3) Uani 0.5 1 d D U P B -1
C21A C 0.5206(12) 0.0466(9) 0.5412(10) 0.084(2) Uani 0.5 1 d D U P B -1
C22A C 0.6095(12) 0.0052(10) 0.4971(10) 0.092(3) Uani 0.5 1 d D U P B -1
H22A H 0.706144 0.074052 0.529486 0.139 Uiso 0.5 1 calc R U P B -1
H22B H 0.563921 -0.027553 0.411613 0.139 Uiso 0.5 1 calc R U P B -1
H22C H 0.619397 -0.059317 0.520065 0.139 Uiso 0.5 1 calc R U P B -1


_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 2.0158(18) . yes
Pd1 N2 2.0142(18) . yes
Pd1 N4 1.9835(18) . yes
Pd1 N1A 2.0128(19) . yes
N1 C11 1.341(3) . ?
N1 C15 1.353(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.376(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.379(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.389(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.380(3) . ?
C15 C16 1.504(3) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 N4 1.491(3) . ?
N2 C21 1.342(3) . ?
N2 C25 1.359(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.374(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.386(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.382(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.387(3) . ?
C25 C26 1.497(3) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 N4 1.514(2) . ?
N3 C31 1.330(4) . ?
N3 C35 1.352(3) . ?
C31 H31 0.9500 . ?
C31 C32 1.353(5) . ?
C32 H32 0.9500 . ?
C32 C33 1.373(5) . ?
C33 H33 0.9500 . ?
C33 C34 1.404(4) . ?
C34 H34 0.9500 . ?
C34 C35 1.371(3) . ?
C35 C36 1.508(3) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 N4 1.530(3) . ?
N1A C11A 1.136(3) . ?
C11A C12A 1.448(3) . ?
C12A H2AA 0.9800 . ?
C12A H2AB 0.9800 . ?
C12A H2AC 0.9800 . ?
O11 S1 1.4373(18) . ?
O12 S1 1.4418(16) . ?
O13 S1 1.4321(18) . ?
S1 C1 1.818(3) . ?
C1 F11 1.326(3) . ?
C1 F12 1.326(3) . ?
C1 F13 1.324(3) . ?
O21 S2 1.4365(17) . ?
O22 S2 1.4314(18) . ?
O23 S2 1.4342(19) . ?
S2 C2 1.813(6) . ?
S2 C2' 1.823(6) . ?
C2 F21 1.320(6) . ?
C2 F22 1.327(6) . ?
C2 F23 1.333(6) . ?
C2' F21' 1.331(6) . ?
C2' F22' 1.336(7) . ?
C2' F23' 1.332(6) . ?
N2A C21A 1.117(8) . ?
C21A C22A 1.427(8) . ?
C22A H22A 0.9800 . ?
C22A H22B 0.9800 . ?
C22A H22C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Pd1 N1 167.04(7) . . yes
N4 Pd1 N1 84.18(7) . . yes
N4 Pd1 N2 83.11(7) . . yes
N4 Pd1 N1A 178.41(7) . . yes
N1A Pd1 N1 96.95(7) . . yes
N1A Pd1 N2 95.71(7) . . yes
C11 N1 Pd1 127.68(16) . . ?
C11 N1 C15 119.87(19) . . ?
C15 N1 Pd1 112.26(14) . . ?
N1 C11 H11 119.4 . . ?
N1 C11 C12 121.3(2) . . ?
C12 C11 H11 119.4 . . ?
C11 C12 H12 120.3 . . ?
C11 C12 C13 119.5(2) . . ?
C13 C12 H12 120.3 . . ?
C12 C13 H13 120.4 . . ?
C12 C13 C14 119.3(2) . . ?
C14 C13 H13 120.4 . . ?
C13 C14 H14 120.6 . . ?
C15 C14 C13 118.9(2) . . ?
C15 C14 H14 120.6 . . ?
N1 C15 C14 121.2(2) . . ?
N1 C15 C16 115.93(18) . . ?
C14 C15 C16 122.8(2) . . ?
C15 C16 H16A 109.8 . . ?
C15 C16 H16B 109.8 . . ?
H16A C16 H16B 108.2 . . ?
N4 C16 C15 109.49(17) . . ?
N4 C16 H16A 109.8 . . ?
N4 C16 H16B 109.8 . . ?
C21 N2 Pd1 128.04(15) . . ?
C21 N2 C25 119.97(19) . . ?
C25 N2 Pd1 111.94(14) . . ?
N2 C21 H21 119.3 . . ?
N2 C21 C22 121.5(2) . . ?
C22 C21 H21 119.3 . . ?
C21 C22 H22 120.4 . . ?
C21 C22 C23 119.2(2) . . ?
C23 C22 H22 120.4 . . ?
C22 C23 H23 120.1 . . ?
C24 C23 C22 119.7(2) . . ?
C24 C23 H23 120.1 . . ?
C23 C24 H24 120.6 . . ?
C23 C24 C25 118.8(2) . . ?
C25 C24 H24 120.6 . . ?
N2 C25 C24 120.8(2) . . ?
N2 C25 C26 114.64(18) . . ?
C24 C25 C26 124.50(19) . . ?
C25 C26 H26A 110.1 . . ?
C25 C26 H26B 110.1 . . ?
C25 C26 N4 108.07(16) . . ?
H26A C26 H26B 108.4 . . ?
N4 C26 H26A 110.1 . . ?
N4 C26 H26B 110.1 . . ?
C31 N3 C35 117.6(3) . . ?
N3 C31 H31 118.2 . . ?
N3 C31 C32 123.5(3) . . ?
C32 C31 H31 118.2 . . ?
C31 C32 H32 120.4 . . ?
C31 C32 C33 119.2(3) . . ?
C33 C32 H32 120.4 . . ?
C32 C33 H33 120.5 . . ?
C32 C33 C34 119.1(3) . . ?
C34 C33 H33 120.5 . . ?
C33 C34 H34 121.2 . . ?
C35 C34 C33 117.6(3) . . ?
C35 C34 H34 121.2 . . ?
N3 C35 C34 123.0(2) . . ?
N3 C35 C36 115.8(2) . . ?
C34 C35 C36 121.2(2) . . ?
C35 C36 H36A 109.2 . . ?
C35 C36 H36B 109.2 . . ?
C35 C36 N4 112.25(18) . . ?
H36A C36 H36B 107.9 . . ?
N4 C36 H36A 109.2 . . ?
N4 C36 H36B 109.2 . . ?
C16 N4 Pd1 108.49(13) . . ?
C16 N4 C26 113.17(16) . . ?
C16 N4 C36 110.69(16) . . ?
C26 N4 Pd1 104.85(12) . . ?
C26 N4 C36 106.62(16) . . ?
C36 N4 Pd1 112.97(13) . . ?
C11A N1A Pd1 177.94(18) . . ?
N1A C11A C12A 179.5(2) . . ?
C11A C12A H2AA 109.5 . . ?
C11A C12A H2AB 109.5 . . ?
C11A C12A H2AC 109.5 . . ?
H2AA C12A H2AB 109.5 . . ?
H2AA C12A H2AC 109.5 . . ?
H2AB C12A H2AC 109.5 . . ?
O11 S1 O12 114.79(11) . . ?
O11 S1 C1 102.94(11) . . ?
O12 S1 C1 103.73(11) . . ?
O13 S1 O11 114.94(12) . . ?
O13 S1 O12 114.84(12) . . ?
O13 S1 C1 103.29(12) . . ?
F11 C1 S1 111.62(17) . . ?
F12 C1 S1 111.74(18) . . ?
F12 C1 F11 106.9(2) . . ?
F13 C1 S1 110.70(19) . . ?
F13 C1 F11 107.2(2) . . ?
F13 C1 F12 108.4(2) . . ?
O21 S2 C2 107.2(4) . . ?
O21 S2 C2' 99.3(4) . . ?
O22 S2 O21 113.57(11) . . ?
O22 S2 O23 116.00(12) . . ?
O22 S2 C2 103.1(4) . . ?
O22 S2 C2' 104.3(4) . . ?
O23 S2 O21 114.57(12) . . ?
O23 S2 C2 100.3(4) . . ?
O23 S2 C2' 106.8(4) . . ?
F21 C2 S2 113.1(7) . . ?
F21 C2 F22 113.1(9) . . ?
F21 C2 F23 100.2(9) . . ?
F22 C2 S2 112.4(7) . . ?
F22 C2 F23 109.0(7) . . ?
F23 C2 S2 108.2(6) . . ?
F21' C2' S2 110.6(8) . . ?
F21' C2' F22' 100.8(10) . . ?
F21' C2' F23' 115.4(10) . . ?
F22' C2' S2 111.0(7) . . ?
F23' C2' S2 112.2(7) . . ?
F23' C2' F22' 106.3(7) . . ?
N2A C21A C22A 174.1(14) . . ?
C21A C22A H22A 109.5 . . ?
C21A C22A H22B 109.5 . . ?
C21A C22A H22C 109.5 . . ?
H22A C22A H22B 109.5 . . ?
H22A C22A H22C 109.5 . . ?
H22B C22A H22C 109.5 . . ?

_refine_diff_density_max         0.935
_refine_diff_density_min         -0.657
_refine_diff_density_rms         0.070


_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_Pd-Metpa
_database_code_depnum_ccdc_archive 'CCDC 1992566'
loop_
_audit_author_name
_audit_author_address
'Denis Samsonenko'
;Nikolaev Institute of Inorganic Chemistry SB RAS
Russia
;
_audit_update_record             
;
2020-03-25 deposited with the CCDC.	2020-07-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C25 H29 F6 N5 O7 Pd S2'
_chemical_formula_weight         796.05

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'
S S 0.1246 0.1234 '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                   11.01435(16)
_cell_length_b                   12.89589(19)
_cell_length_c                   12.98774(18)
_cell_angle_alpha                65.9788(14)
_cell_angle_beta                 71.1988(14)
_cell_angle_gamma                84.5593(12)
_cell_volume                     1593.69(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    140(2)
_cell_measurement_reflns_used    17141
_cell_measurement_theta_min      2.65
_cell_measurement_theta_max      28.80

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.659
_exptl_crystal_F_000             804
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.220
_exptl_absorpt_coefficient_mu    0.799
_shelx_estimated_absorpt_T_min   0.784
_shelx_estimated_absorpt_T_max   0.844
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.98822
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?

_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            AtlasS2
_diffrn_ambient_temperature      140(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_measurement_device_type  'New Xcalibur, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.6
_diffrn_reflns_number            25339
_diffrn_reflns_av_unetI/netI     0.0229
_diffrn_reflns_av_R_equivalents  0.0213
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.939
_diffrn_reflns_theta_max         29.029
_diffrn_reflns_theta_full        25.500
_diffrn_measured_fraction_theta_max 0.862
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.862
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.862
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7331
_reflns_number_gt                6768
_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 1.171.39.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT-2018 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018 (Sheldrick, 2015)'
_computing_molecular_graphics    'ShelXle (Hübschle, 2011)'
_computing_publication_material  'CIFTAB (Sheldrick, 2015)'

_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)+(0.0340P)²+1.8941P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7331
_refine_ls_number_parameters     453
_refine_ls_number_restraints     303
_refine_ls_R_factor_all          0.0337
_refine_ls_R_factor_gt           0.0304
_refine_ls_wR_factor_ref         0.0765
_refine_ls_wR_factor_gt          0.0748
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.202
_refine_ls_shift/su_max          0.004
_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 0.31342(2) 0.33503(2) 0.34588(2) 0.01877(6) Uani 1 1 d . . . . .
N1 N 0.20776(18) 0.20433(16) 0.49412(17) 0.0250(4) Uani 1 1 d . . . . .
N2 N 0.37386(16) 0.47763(15) 0.19281(16) 0.0199(3) Uani 1 1 d . . . . .
N3 N 0.19025(16) 0.51292(16) 0.43184(16) 0.0222(4) Uani 1 1 d . . . . .
N4 N 0.14573(16) 0.36145(15) 0.31081(16) 0.0191(3) Uani 1 1 d . . . . .
C11 C 0.3345(3) 0.1917(3) 0.6235(2) 0.0402(6) Uani 1 1 d . . . . .
H11A H 0.312254 0.175514 0.708067 0.060 Uiso 1 1 calc R U . . .
H11B H 0.350311 0.273726 0.577070 0.060 Uiso 1 1 calc R U . . .
H11C H 0.411978 0.152030 0.599880 0.060 Uiso 1 1 calc R U . . .
C12 C 0.2262(3) 0.1519(2) 0.6012(2) 0.0311(5) Uani 1 1 d . . . . .
C13 C 0.1418(3) 0.0636(2) 0.6901(2) 0.0407(6) Uani 1 1 d . . . . .
H13 H 0.157038 0.024143 0.764159 0.049 Uiso 1 1 calc R U . . .
C14 C 0.0366(3) 0.0324(2) 0.6724(2) 0.0432(7) Uani 1 1 d . . . . .
H14 H -0.019493 -0.029174 0.732951 0.052 Uiso 1 1 calc R U . . .
C15 C 0.0139(3) 0.0924(2) 0.5648(2) 0.0356(6) Uani 1 1 d . . . . .
H15 H -0.060505 0.075332 0.551747 0.043 Uiso 1 1 calc R U . . .
C16 C 0.1012(2) 0.17702(19) 0.4775(2) 0.0269(5) Uani 1 1 d . . . . .
C17 C 0.0863(2) 0.24451(19) 0.3578(2) 0.0255(5) Uani 1 1 d . . . . .
H17A H -0.005824 0.249487 0.363926 0.031 Uiso 1 1 calc R U . . .
H17B H 0.129259 0.206996 0.303176 0.031 Uiso 1 1 calc R U . . .
C21 C 0.5530(2) 0.5370(2) 0.2338(2) 0.0298(5) Uani 1 1 d . . . . .
H21A H 0.592682 0.610264 0.214288 0.045 Uiso 1 1 calc R U . . .
H21B H 0.620120 0.483803 0.221424 0.045 Uiso 1 1 calc R U . . .
H21C H 0.498867 0.506377 0.316997 0.045 Uiso 1 1 calc R U . . .
C22 C 0.4725(2) 0.55303(19) 0.1557(2) 0.0228(4) Uani 1 1 d . . . . .
C23 C 0.4969(2) 0.6449(2) 0.0466(2) 0.0294(5) Uani 1 1 d . . . . .
H23 H 0.568062 0.695875 0.019347 0.035 Uiso 1 1 calc R U . . .
C24 C 0.4182(2) 0.6622(2) -0.0224(2) 0.0319(5) Uani 1 1 d . . . . .
H24 H 0.436249 0.723617 -0.098039 0.038 Uiso 1 1 calc R U . . .
C25 C 0.3128(2) 0.5894(2) 0.0199(2) 0.0288(5) Uani 1 1 d . . . . .
H25 H 0.255162 0.601845 -0.024498 0.035 Uiso 1 1 calc R U . . .
C26 C 0.2927(2) 0.49845(19) 0.12747(19) 0.0215(4) Uani 1 1 d . . . . .
C27 C 0.1828(2) 0.4145(2) 0.17780(19) 0.0236(4) Uani 1 1 d . . . . .
H27A H 0.207292 0.354599 0.146500 0.028 Uiso 1 1 calc R U . . .
H27B H 0.108577 0.453063 0.153239 0.028 Uiso 1 1 calc R U . . .
C31 C 0.3242(3) 0.5753(3) 0.5128(3) 0.0444(7) Uani 1 1 d . . . . .
H31A H 0.400084 0.627141 0.475179 0.067 Uiso 1 1 calc R U . . .
H31B H 0.351404 0.496735 0.533665 0.067 Uiso 1 1 calc R U . . .
H31C H 0.270782 0.584772 0.584798 0.067 Uiso 1 1 calc R U . . .
C32 C 0.2483(2) 0.6017(2) 0.4281(2) 0.0282(5) Uani 1 1 d . . . . .
C33 C 0.2359(3) 0.7122(2) 0.3533(3) 0.0397(6) Uani 1 1 d . . . . .
H33 H 0.276805 0.773685 0.353515 0.048 Uiso 1 1 calc R U . . .
C34 C 0.1642(3) 0.7321(2) 0.2787(3) 0.0433(7) Uani 1 1 d . . . . .
H34 H 0.156119 0.807428 0.225839 0.052 Uiso 1 1 calc R U . . .
C35 C 0.1035(3) 0.6412(2) 0.2814(2) 0.0325(5) Uani 1 1 d . . . . .
H35 H 0.052590 0.652620 0.231237 0.039 Uiso 1 1 calc R U . . .
C36 C 0.1194(2) 0.53404(18) 0.35892(19) 0.0209(4) Uani 1 1 d . . . . .
C37 C 0.05536(19) 0.43052(19) 0.3692(2) 0.0225(4) Uani 1 1 d . . . . .
H37A H 0.015949 0.381945 0.454280 0.027 Uiso 1 1 calc R U . . .
H37B H -0.014398 0.454923 0.332833 0.027 Uiso 1 1 calc R U . . .
N1A N 0.48859(18) 0.28146(16) 0.36068(17) 0.0252(4) Uani 1 1 d . . . . .
C1A C 0.5782(2) 0.23087(19) 0.3612(2) 0.0258(5) Uani 1 1 d . . . . .
C2A C 0.6908(2) 0.1637(2) 0.3652(3) 0.0378(6) Uani 1 1 d . . . . .
H2AA H 0.750175 0.184253 0.284521 0.057 Uiso 1 1 calc R U . . .
H2AB H 0.665236 0.082863 0.399758 0.057 Uiso 1 1 calc R U . . .
H2AC H 0.733231 0.178431 0.413882 0.057 Uiso 1 1 calc R U . . .
O1 O -0.15676(19) 0.40628(18) 1.21648(19) 0.0445(5) Uani 1 1 d D . . . .
H1 H -0.113(3) 0.366(2) 1.181(3) 0.053 Uiso 1 1 d D U . . .
H2 H -0.135(3) 0.479(2) 1.165(3) 0.053 Uiso 1 1 d D U . . .
O11 O 0.3472(2) 0.16443(17) 0.23140(18) 0.0452(5) Uani 1 1 d . U . . .
O12 O 0.2843(3) -0.0289(2) 0.3666(2) 0.0711(7) Uani 1 1 d . U . . .
O13 O 0.4980(2) 0.0437(2) 0.3158(3) 0.0693(7) Uani 1 1 d . U . . .
S1 S 0.38629(6) 0.05068(5) 0.28299(5) 0.02872(13) Uani 1 1 d . U . . .
C1 C 0.4372(3) 0.0058(2) 0.1606(3) 0.0483(7) Uani 1 1 d D U . . .
F11 F 0.4881(5) -0.0949(3) 0.1847(6) 0.0478(11) Uani 0.643(8) 1 d D U P A 1
F12 F 0.3253(4) -0.0085(4) 0.1367(4) 0.0537(9) Uani 0.643(8) 1 d D U P A 1
F13 F 0.5077(5) 0.0797(3) 0.0601(3) 0.0621(12) Uani 0.643(8) 1 d D U P A 1
F11' F 0.4673(10) -0.1028(5) 0.2025(12) 0.0540(19) Uani 0.357(8) 1 d D U P A 2
F12' F 0.5577(6) 0.0620(6) 0.0966(8) 0.0665(18) Uani 0.357(8) 1 d D U P A 2
F13' F 0.3700(8) 0.0292(7) 0.0940(7) 0.0624(15) Uani 0.357(8) 1 d D U P A 2
O21 O -0.0082(2) 0.24828(17) 1.13400(17) 0.0451(5) Uani 1 1 d . . . . .
O22 O 0.0137(2) 0.37863(16) 0.93188(19) 0.0468(5) Uani 1 1 d . . . . .
O23 O 0.1992(2) 0.2935(2) 0.9878(2) 0.0645(7) Uani 1 1 d . . . . .
C2 C 0.0424(3) 0.1672(3) 0.9753(3) 0.0465(7) Uani 1 1 d . . . . .
S2 S 0.06440(6) 0.28621(5) 1.01036(5) 0.02799(13) Uani 1 1 d . . . . .
F21 F 0.0853(3) 0.07263(16) 1.03913(18) 0.0720(6) Uani 1 1 d . . . . .
F22 F 0.1009(2) 0.19064(18) 0.86149(17) 0.0717(6) Uani 1 1 d . . . . .
F23 F -0.0824(2) 0.14850(19) 0.9969(2) 0.0795(7) Uani 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
Pd1 N1 2.0464(19) . yes
Pd1 N2 2.0445(18) . yes
Pd1 N4 2.0078(17) . yes
Pd1 N1A 2.0285(18) . yes
N1 C12 1.350(3) . ?
N1 C16 1.361(3) . ?
N2 C22 1.356(3) . ?
N2 C26 1.360(3) . ?
N3 C32 1.340(3) . ?
N3 C36 1.344(3) . ?
N4 C17 1.502(3) . ?
N4 C27 1.502(3) . ?
N4 C37 1.502(3) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C11 C12 1.494(4) . ?
C12 C13 1.390(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.375(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.387(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.376(3) . ?
C16 C17 1.496(3) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C21 C22 1.495(3) . ?
C22 C23 1.389(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.380(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.381(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.375(3) . ?
C26 C27 1.492(3) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C31 C32 1.503(3) . ?
C32 C33 1.384(4) . ?
C33 H33 0.9500 . ?
C33 C34 1.371(4) . ?
C34 H34 0.9500 . ?
C34 C35 1.387(4) . ?
C35 H35 0.9500 . ?
C35 C36 1.374(3) . ?
C36 C37 1.507(3) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
N1A C1A 1.131(3) . ?
C1A C2A 1.446(3) . ?
C2A H2AA 0.9800 . ?
C2A H2AB 0.9800 . ?
C2A H2AC 0.9800 . ?
O1 H1 0.853(7) . ?
O1 H2 0.90(3) . ?
O11 S1 1.432(2) . ?
O12 S1 1.421(2) . ?
O13 S1 1.410(2) . ?
S1 C1 1.814(3) . ?
C1 F11 1.320(4) . ?
C1 F12 1.409(4) . ?
C1 F13 1.300(4) . ?
C1 F11' 1.332(6) . ?
C1 F12' 1.399(5) . ?
C1 F13' 1.242(5) . ?
O21 S2 1.4368(19) . ?
O22 S2 1.422(2) . ?
O23 S2 1.423(2) . ?
C2 S2 1.826(3) . ?
C2 F21 1.311(3) . ?
C2 F22 1.323(3) . ?
C2 F23 1.336(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
N2 Pd1 N1 165.32(7) . . yes
N4 Pd1 N1 82.17(7) . . yes
N4 Pd1 N2 83.41(7) . . yes
N4 Pd1 N1A 165.66(7) . . yes
N1A Pd1 N1 96.79(8) . . yes
N1A Pd1 N2 97.86(7) . . yes
C12 N1 Pd1 129.14(17) . . ?
C12 N1 C16 119.8(2) . . ?
C16 N1 Pd1 110.92(15) . . ?
C22 N2 Pd1 129.79(15) . . ?
C22 N2 C26 119.28(19) . . ?
C26 N2 Pd1 110.74(14) . . ?
C32 N3 C36 117.8(2) . . ?
C17 N4 Pd1 104.54(13) . . ?
C27 N4 Pd1 104.60(12) . . ?
C27 N4 C17 110.20(16) . . ?
C27 N4 C37 113.50(17) . . ?
C37 N4 Pd1 114.34(12) . . ?
C37 N4 C17 109.22(16) . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
N1 C12 C11 119.6(2) . . ?
N1 C12 C13 119.4(2) . . ?
C13 C12 C11 121.0(2) . . ?
C12 C13 H13 119.5 . . ?
C14 C13 C12 121.0(3) . . ?
C14 C13 H13 119.5 . . ?
C13 C14 H14 120.6 . . ?
C13 C14 C15 118.9(2) . . ?
C15 C14 H14 120.6 . . ?
C14 C15 H15 120.7 . . ?
C16 C15 C14 118.6(3) . . ?
C16 C15 H15 120.7 . . ?
N1 C16 C15 122.0(2) . . ?
N1 C16 C17 115.52(19) . . ?
C15 C16 C17 122.4(2) . . ?
N4 C17 H17A 110.0 . . ?
N4 C17 H17B 110.0 . . ?
C16 C17 N4 108.63(17) . . ?
C16 C17 H17A 110.0 . . ?
C16 C17 H17B 110.0 . . ?
H17A C17 H17B 108.3 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C22 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
C22 C21 H21C 109.5 . . ?
N2 C22 C21 119.3(2) . . ?
N2 C22 C23 120.0(2) . . ?
C23 C22 C21 120.7(2) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 C22 120.3(2) . . ?
C24 C23 H23 119.9 . . ?
C23 C24 H24 120.4 . . ?
C23 C24 C25 119.2(2) . . ?
C25 C24 H24 120.4 . . ?
C24 C25 H25 120.6 . . ?
C26 C25 C24 118.8(2) . . ?
C26 C25 H25 120.6 . . ?
N2 C26 C25 122.1(2) . . ?
N2 C26 C27 115.87(19) . . ?
C25 C26 C27 122.04(19) . . ?
N4 C27 H27A 109.6 . . ?
N4 C27 H27B 109.6 . . ?
C26 C27 N4 110.42(17) . . ?
C26 C27 H27A 109.6 . . ?
C26 C27 H27B 109.6 . . ?
H27A C27 H27B 108.1 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C32 C31 H31A 109.5 . . ?
C32 C31 H31B 109.5 . . ?
C32 C31 H31C 109.5 . . ?
N3 C32 C31 116.4(2) . . ?
N3 C32 C33 122.0(2) . . ?
C33 C32 C31 121.6(2) . . ?
C32 C33 H33 120.3 . . ?
C34 C33 C32 119.4(2) . . ?
C34 C33 H33 120.3 . . ?
C33 C34 H34 120.4 . . ?
C33 C34 C35 119.3(2) . . ?
C35 C34 H34 120.4 . . ?
C34 C35 H35 121.1 . . ?
C36 C35 C34 117.9(2) . . ?
C36 C35 H35 121.1 . . ?
N3 C36 C35 123.6(2) . . ?
N3 C36 C37 114.87(19) . . ?
C35 C36 C37 121.5(2) . . ?
N4 C37 C36 113.40(17) . . ?
N4 C37 H37A 108.9 . . ?
N4 C37 H37B 108.9 . . ?
C36 C37 H37A 108.9 . . ?
C36 C37 H37B 108.9 . . ?
H37A C37 H37B 107.7 . . ?
C1A N1A Pd1 162.30(19) . . ?
N1A C1A C2A 178.4(3) . . ?
C1A C2A H2AA 109.5 . . ?
C1A C2A H2AB 109.5 . . ?
C1A C2A H2AC 109.5 . . ?
H2AA C2A H2AB 109.5 . . ?
H2AA C2A H2AC 109.5 . . ?
H2AB C2A H2AC 109.5 . . ?
H1 O1 H2 106(2) . . ?
O11 S1 C1 103.71(12) . . ?
O12 S1 O11 114.50(16) . . ?
O12 S1 C1 102.86(14) . . ?
O13 S1 O11 113.86(14) . . ?
O13 S1 O12 116.02(18) . . ?
O13 S1 C1 103.65(15) . . ?
F11 C1 S1 114.8(4) . . ?
F11 C1 F12 103.9(3) . . ?
F12 C1 S1 106.7(2) . . ?
F13 C1 S1 115.7(2) . . ?
F13 C1 F11 110.5(3) . . ?
F13 C1 F12 103.7(3) . . ?
F11' C1 S1 107.9(7) . . ?
F11' C1 F12' 102.4(5) . . ?
F12' C1 S1 101.6(4) . . ?
F13' C1 S1 118.4(4) . . ?
F13' C1 F11' 114.8(6) . . ?
F13' C1 F12' 109.7(4) . . ?
F21 C2 S2 112.4(2) . . ?
F21 C2 F22 109.1(3) . . ?
F21 C2 F23 107.3(3) . . ?
F22 C2 S2 110.3(2) . . ?
F22 C2 F23 107.7(3) . . ?
F23 C2 S2 109.9(2) . . ?
O21 S2 C2 102.77(13) . . ?
O22 S2 O21 115.57(14) . . ?
O22 S2 O23 115.55(15) . . ?
O22 S2 C2 103.32(13) . . ?
O23 S2 O21 113.52(14) . . ?
O23 S2 C2 103.77(16) . . ?

_refine_diff_density_max         0.829
_refine_diff_density_min         -0.754
_refine_diff_density_rms         0.072


_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_comp1_Pd-tpa
_database_code_depnum_ccdc_archive 'CCDC 1994676'
loop_
_audit_author_name
_audit_author_address
'Rybalova T.V.'
;Novosibirsk Institute of Organic Chemistry of Siberian Branch of Russian Academy of Sciences
Russia
;
_audit_update_record             
;
2020-04-03 deposited with the CCDC.	2020-07-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H24 F6 N5 O2 P Pd'
_chemical_formula_weight         641.83

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'
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'
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                   10.31024(15)
_cell_length_b                   10.95489(14)
_cell_length_c                   13.08615(16)
_cell_angle_alpha                112.2712(12)
_cell_angle_beta                 103.8429(12)
_cell_angle_gamma                102.8719(12)
_cell_volume                     1244.63(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    12624
_cell_measurement_theta_min      3.58
_cell_measurement_theta_max      28.98

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.713
_exptl_crystal_F_000             644
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_exptl_absorpt_coefficient_mu    0.885
_shelx_estimated_absorpt_T_min   0.822
_shelx_estimated_absorpt_T_max   0.879
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.98348
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?

_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            AtlasS2
_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_measurement_device_type  'New Xcalibur, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.6168
_diffrn_reflns_number            19823
_diffrn_reflns_av_unetI/netI     0.0242
_diffrn_reflns_av_R_equivalents  0.0221
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.282
_diffrn_reflns_theta_max         29.072
_diffrn_reflns_theta_full        25.500
_diffrn_measured_fraction_theta_max 0.867
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.867
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.867
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             5774
_reflns_number_gt                5332
_reflns_threshold_expression     >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 1.171.38.41 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'ShelXle (Hübschle, 2011)'
_computing_publication_material  'CIFTAB-2014 (Sheldrick, 2014)'

_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)+(0.0322P)²+0.9011P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_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         5774
_refine_ls_number_parameters     336
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0285
_refine_ls_R_factor_gt           0.0252
_refine_ls_wR_factor_ref         0.0654
_refine_ls_wR_factor_gt          0.0638
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.053
_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 0.47031(2) 0.39197(2) 0.57267(2) 0.01603(5) Uani 1 1 d . . . . .
O1 O 0.27777(15) 0.41844(14) 0.54294(12) 0.0212(3) Uani 1 1 d . . . . .
O2 O 0.26040(19) 0.3691(2) 0.68967(16) 0.0387(4) Uani 1 1 d . . . . .
C1 C 0.2085(2) 0.3877(2) 0.60396(19) 0.0257(4) Uani 1 1 d . . . . .
C2 C 0.0563(2) 0.3802(3) 0.5664(2) 0.0306(5) Uani 1 1 d . . . . .
H2A H 0.0107 0.3239 0.4803 0.046 Uiso 1 1 calc R U . . .
H2B H 0.0535 0.4754 0.5892 0.046 Uiso 1 1 calc R U . . .
H2C H 0.0055 0.3363 0.6050 0.046 Uiso 1 1 calc R U . . .
N1 N 0.40327(18) 0.22115(17) 0.41499(14) 0.0192(3) Uani 1 1 d . . . . .
C11 C 0.2689(2) 0.1466(2) 0.33792(18) 0.0251(4) Uani 1 1 d . . . . .
H11 H 0.1930 0.1737 0.3568 0.030 Uiso 1 1 calc R U . . .
C12 C 0.2389(2) 0.0314(2) 0.23183(19) 0.0287(5) Uani 1 1 d . . . . .
H12 H 0.1436 -0.0191 0.1776 0.034 Uiso 1 1 calc R U . . .
C13 C 0.3496(2) -0.0097(2) 0.20545(18) 0.0259(4) Uani 1 1 d . . . . .
H13 H 0.3308 -0.0892 0.1333 0.031 Uiso 1 1 calc R U . . .
C14 C 0.4879(2) 0.0666(2) 0.28540(17) 0.0221(4) Uani 1 1 d . . . . .
H14 H 0.5649 0.0391 0.2694 0.027 Uiso 1 1 calc R U . . .
C15 C 0.5123(2) 0.1834(2) 0.38903(17) 0.0187(4) Uani 1 1 d . . . . .
C16 C 0.6590(2) 0.2827(2) 0.47538(16) 0.0200(4) Uani 1 1 d . . . . .
H16A H 0.7258 0.2303 0.4757 0.024 Uiso 1 1 calc R U . . .
H16B H 0.6938 0.3556 0.4514 0.024 Uiso 1 1 calc R U . . .
N2 N 0.58228(18) 0.56481(17) 0.72877(14) 0.0177(3) Uani 1 1 d . . . . .
C21 C 0.5323(2) 0.6520(2) 0.79937(17) 0.0204(4) Uani 1 1 d . . . . .
H21 H 0.4334 0.6375 0.7736 0.025 Uiso 1 1 calc R U . . .
C22 C 0.6210(2) 0.7618(2) 0.90804(18) 0.0235(4) Uani 1 1 d . . . . .
H22 H 0.5842 0.8238 0.9558 0.028 Uiso 1 1 calc R U . . .
C23 C 0.7643(2) 0.7804(2) 0.94663(18) 0.0250(4) Uani 1 1 d . . . . .
H23 H 0.8267 0.8544 1.0220 0.030 Uiso 1 1 calc R U . . .
C24 C 0.8164(2) 0.6904(2) 0.87452(18) 0.0223(4) Uani 1 1 d . . . . .
H24 H 0.9144 0.7012 0.9000 0.027 Uiso 1 1 calc R U . . .
C25 C 0.7231(2) 0.5846(2) 0.76502(17) 0.0180(4) Uani 1 1 d . . . . .
C26 C 0.7718(2) 0.4898(2) 0.67607(17) 0.0193(4) Uani 1 1 d . . . . .
H26A H 0.8001 0.5348 0.6281 0.023 Uiso 1 1 calc R U . . .
H26B H 0.8556 0.4748 0.7179 0.023 Uiso 1 1 calc R U . . .
N3 N 0.7951(2) 0.3654(2) 0.85851(17) 0.0300(4) Uani 1 1 d . . . . .
C31 C 0.8044(3) 0.4202(3) 0.9717(2) 0.0361(6) Uani 1 1 d . . . . .
H31 H 0.8963 0.4604 1.0315 0.043 Uiso 1 1 calc R U . . .
C32 C 0.6887(3) 0.4217(3) 1.0064(2) 0.0400(6) Uani 1 1 d . . . . .
H32 H 0.7009 0.4624 1.0879 0.048 Uiso 1 1 calc R U . . .
C33 C 0.5549(3) 0.3628(3) 0.9204(2) 0.0364(6) Uani 1 1 d . . . . .
H33 H 0.4729 0.3616 0.9416 0.044 Uiso 1 1 calc R U . . .
C34 C 0.5419(3) 0.3056(2) 0.8028(2) 0.0295(5) Uani 1 1 d . . . . .
H34 H 0.4507 0.2642 0.7418 0.035 Uiso 1 1 calc R U . . .
C35 C 0.6635(2) 0.3097(2) 0.77564(19) 0.0240(4) Uani 1 1 d . . . . .
C36 C 0.6563(2) 0.2497(2) 0.64926(18) 0.0231(4) Uani 1 1 d . . . . .
H36A H 0.5696 0.1646 0.6005 0.028 Uiso 1 1 calc R U . . .
H36B H 0.7399 0.2204 0.6453 0.028 Uiso 1 1 calc R U . . .
N4 N 0.65348(17) 0.35130(17) 0.59693(14) 0.0178(3) Uani 1 1 d . . . . .
P1 P 0.81700(6) 0.18660(5) 0.17390(4) 0.02052(11) Uani 1 1 d . . . . .
F1 F 0.74325(16) 0.03615(14) 0.16491(13) 0.0369(3) Uani 1 1 d . . . . .
F2 F 0.77649(15) 0.26120(14) 0.28687(11) 0.0346(3) Uani 1 1 d . . . . .
F3 F 0.96596(15) 0.20095(16) 0.25804(12) 0.0384(3) Uani 1 1 d . . . . .
F4 F 0.89003(15) 0.33711(13) 0.18269(12) 0.0327(3) Uani 1 1 d . . . . .
F5 F 0.85727(15) 0.11285(14) 0.06067(11) 0.0341(3) Uani 1 1 d . . . . .
F6 F 0.66842(15) 0.17294(17) 0.08943(13) 0.0417(4) Uani 1 1 d . . . . .
N1G N 0.2223(4) 0.0019(3) 0.5442(3) 0.0827(11) Uani 1 1 d . . . . .
C1G C 0.1669(4) 0.0438(4) 0.6096(4) 0.0673(11) Uani 1 1 d . . . . .
C2G C 0.0961(4) 0.0991(4) 0.6948(4) 0.0726(11) Uani 1 1 d . . . . .
H2G1 H 0.1503 0.1990 0.7482 0.109 Uiso 1 1 calc R U . . .
H2G2 H 0.0923 0.0467 0.7410 0.109 Uiso 1 1 calc R U . . .
H2G3 H -0.0010 0.0879 0.6513 0.109 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 O1 2.0369(14) . yes
Pd1 N1 2.0130(16) . yes
Pd1 N2 2.0140(16) . yes
Pd1 N4 2.0152(16) . yes
O1 C1 1.277(3) . ?
O2 C1 1.233(3) . ?
C1 C2 1.501(3) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
N1 C11 1.344(3) . ?
N1 C15 1.354(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.382(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.387(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.385(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.385(3) . ?
C15 C16 1.505(3) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 N4 1.501(2) . ?
N2 C21 1.345(2) . ?
N2 C25 1.353(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.377(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.382(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.388(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.381(3) . ?
C25 C26 1.510(3) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 N4 1.497(2) . ?
N3 C31 1.340(3) . ?
N3 C35 1.347(3) . ?
C31 H31 0.9500 . ?
C31 C32 1.375(4) . ?
C32 H32 0.9500 . ?
C32 C33 1.377(4) . ?
C33 H33 0.9500 . ?
C33 C34 1.383(3) . ?
C34 H34 0.9500 . ?
C34 C35 1.379(3) . ?
C35 C36 1.506(3) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 N4 1.514(3) . ?
P1 F1 1.6001(14) . ?
P1 F2 1.5998(13) . ?
P1 F3 1.5962(14) . ?
P1 F4 1.6001(14) . ?
P1 F5 1.5991(13) . ?
P1 F6 1.5979(14) . ?
N1G C1G 1.150(5) . ?
C1G C2G 1.489(6) . ?
C2G H2G1 0.9800 . ?
C2G H2G2 0.9800 . ?
C2G H2G3 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Pd1 O1 93.41(6) . . yes
N1 Pd1 N2 166.75(7) . . yes
N1 Pd1 N4 83.58(7) . . yes
N2 Pd1 O1 99.01(6) . . yes
N2 Pd1 N4 84.21(7) . . yes
N4 Pd1 O1 176.02(6) . . yes
C1 O1 Pd1 114.56(13) . . ?
O1 C1 C2 114.72(19) . . ?
O2 C1 O1 124.2(2) . . ?
O2 C1 C2 121.1(2) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C11 N1 Pd1 127.83(14) . . ?
C11 N1 C15 119.81(17) . . ?
C15 N1 Pd1 112.36(13) . . ?
N1 C11 H11 119.3 . . ?
N1 C11 C12 121.4(2) . . ?
C12 C11 H11 119.3 . . ?
C11 C12 H12 120.4 . . ?
C11 C12 C13 119.2(2) . . ?
C13 C12 H12 120.4 . . ?
C12 C13 H13 120.3 . . ?
C14 C13 C12 119.31(19) . . ?
C14 C13 H13 120.3 . . ?
C13 C14 H14 120.5 . . ?
C13 C14 C15 119.05(19) . . ?
C15 C14 H14 120.5 . . ?
N1 C15 C14 121.17(18) . . ?
N1 C15 C16 115.26(16) . . ?
C14 C15 C16 123.42(18) . . ?
C15 C16 H16A 109.8 . . ?
C15 C16 H16B 109.8 . . ?
H16A C16 H16B 108.2 . . ?
N4 C16 C15 109.43(16) . . ?
N4 C16 H16A 109.8 . . ?
N4 C16 H16B 109.8 . . ?
C21 N2 Pd1 127.98(14) . . ?
C21 N2 C25 119.49(17) . . ?
C25 N2 Pd1 112.40(12) . . ?
N2 C21 H21 119.2 . . ?
N2 C21 C22 121.68(19) . . ?
C22 C21 H21 119.2 . . ?
C21 C22 H22 120.5 . . ?
C21 C22 C23 119.03(19) . . ?
C23 C22 H22 120.5 . . ?
C22 C23 H23 120.2 . . ?
C22 C23 C24 119.57(19) . . ?
C24 C23 H23 120.2 . . ?
C23 C24 H24 120.6 . . ?
C25 C24 C23 118.77(19) . . ?
C25 C24 H24 120.6 . . ?
N2 C25 C24 121.41(18) . . ?
N2 C25 C26 115.89(16) . . ?
C24 C25 C26 122.61(18) . . ?
C25 C26 H26A 109.7 . . ?
C25 C26 H26B 109.7 . . ?
H26A C26 H26B 108.2 . . ?
N4 C26 C25 109.76(16) . . ?
N4 C26 H26A 109.7 . . ?
N4 C26 H26B 109.7 . . ?
C31 N3 C35 116.8(2) . . ?
N3 C31 H31 118.1 . . ?
N3 C31 C32 123.9(2) . . ?
C32 C31 H31 118.1 . . ?
C31 C32 H32 120.7 . . ?
C31 C32 C33 118.5(2) . . ?
C33 C32 H32 120.7 . . ?
C32 C33 H33 120.5 . . ?
C32 C33 C34 119.0(2) . . ?
C34 C33 H33 120.5 . . ?
C33 C34 H34 120.6 . . ?
C35 C34 C33 118.8(2) . . ?
C35 C34 H34 120.6 . . ?
N3 C35 C34 123.1(2) . . ?
N3 C35 C36 115.63(19) . . ?
C34 C35 C36 121.3(2) . . ?
C35 C36 H36A 108.8 . . ?
C35 C36 H36B 108.8 . . ?
C35 C36 N4 113.81(16) . . ?
H36A C36 H36B 107.7 . . ?
N4 C36 H36A 108.8 . . ?
N4 C36 H36B 108.8 . . ?
C16 N4 Pd1 105.23(12) . . ?
C16 N4 C36 108.13(15) . . ?
C26 N4 Pd1 106.75(11) . . ?
C26 N4 C16 112.86(15) . . ?
C26 N4 C36 111.09(15) . . ?
C36 N4 Pd1 112.70(12) . . ?
F1 P1 F4 179.73(9) . . ?
F2 P1 F1 90.02(7) . . ?
F2 P1 F4 89.89(7) . . ?
F3 P1 F1 90.62(8) . . ?
F3 P1 F2 90.28(8) . . ?
F3 P1 F4 89.64(8) . . ?
F3 P1 F5 89.97(8) . . ?
F3 P1 F6 179.63(9) . . ?
F5 P1 F1 90.31(7) . . ?
F5 P1 F2 179.58(9) . . ?
F5 P1 F4 89.78(7) . . ?
F6 P1 F1 89.72(8) . . ?
F6 P1 F2 89.86(8) . . ?
F6 P1 F4 90.02(8) . . ?
F6 P1 F5 89.88(8) . . ?
N1G C1G C2G 179.6(4) . . ?
C1G C2G H2G1 109.5 . . ?
C1G C2G H2G2 109.5 . . ?
C1G C2G H2G3 109.5 . . ?
H2G1 C2G H2G2 109.5 . . ?
H2G1 C2G H2G3 109.5 . . ?
H2G2 C2G H2G3 109.5 . . ?

_refine_diff_density_max         0.971
_refine_diff_density_min         -0.600
_refine_diff_density_rms         0.072

####################################################################### 
# 
# 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_comp2_pd_tpa_sq
_database_code_depnum_ccdc_archive 'CCDC 1994677'
loop_
_audit_author_name
_audit_author_address
'Rybalova T.V.'
;Novosibirsk Institute of Organic Chemistry of Siberian Branch of Russian Academy of Sciences
Russia
;
_audit_update_record             
;
2020-04-03 deposited with the CCDC.	2020-07-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C29 H39 N4 O5 Pd, F6 P [+solvent]'
_chemical_formula_sum            'C29 H39 F6 N4 O5 P Pd [+solvent]'
_chemical_formula_weight         775.01

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'
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                   20.6146(7)
_cell_length_b                   20.8157(8)
_cell_length_c                   17.7058(7)
_cell_angle_alpha                90
_cell_angle_beta                 107.0080(10)
_cell_angle_gamma                90
_cell_volume                     7265.4(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    9622
_cell_measurement_theta_min      2.30
_cell_measurement_theta_max      29.63

_exptl_crystal_description       PRISM
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.417
_exptl_crystal_F_000             3168
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.240
_exptl_absorpt_coefficient_mu    0.625
_shelx_estimated_absorpt_T_min   0.745
_shelx_estimated_absorpt_T_max   0.864
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.5972
_exptl_absorpt_correction_T_max  0.6476
_exptl_absorpt_process_details   SADABS-2008/1
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            132444
_diffrn_reflns_av_unetI/netI     0.0380
_diffrn_reflns_av_R_equivalents  0.0468
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.033
_diffrn_reflns_theta_max         29.844
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             20830
_reflns_number_gt                14183
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0738P)²+14.5677P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_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         20830
_refine_ls_number_parameters     849
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0915
_refine_ls_R_factor_gt           0.0530
_refine_ls_wR_factor_ref         0.1714
_refine_ls_wR_factor_gt          0.1382
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.049
_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 0.51662(2) 0.53635(2) 0.10290(2) 0.02960(8) Uani 1 1 d . . . . .
Pd1' Pd 0.98368(2) 0.54509(2) 0.40369(2) 0.02539(7) Uani 1 1 d . . . . .
P1 P 0.24503(6) 0.74056(7) 0.00922(8) 0.0570(3) Uani 1 1 d . . . . .
P2 P 1.25340(5) 0.26670(5) 0.75150(6) 0.0406(2) Uani 1 1 d . . . . .
F1 F 0.2733(2) 0.7971(2) 0.0683(3) 0.1314(19) Uani 1 1 d . . . . .
F2 F 0.17299(16) 0.77572(18) -0.0170(2) 0.0884(11) Uani 1 1 d . . . . .
F3 F 0.2179(2) 0.6846(2) -0.0504(3) 0.1270(18) Uani 1 1 d . . . . .
F4 F 0.31739(16) 0.70592(18) 0.0358(2) 0.0868(10) Uani 1 1 d . . . . .
F5 F 0.2249(2) 0.7033(2) 0.0755(3) 0.1312(18) Uani 1 1 d . . . . .
F6 F 0.2658(2) 0.7785(2) -0.0572(3) 0.1164(15) Uani 1 1 d . . . . .
F7 F 1.26664(14) 0.32293(13) 0.69587(15) 0.0559(6) Uani 1 1 d . . . . .
F8 F 1.23814(14) 0.32118(13) 0.80803(16) 0.0586(7) Uani 1 1 d . . . . .
F9 F 1.23990(15) 0.21200(14) 0.8075(2) 0.0743(9) Uani 1 1 d . . . . .
F10 F 1.33181(12) 0.26830(13) 0.80132(17) 0.0589(7) Uani 1 1 d . . . . .
F11 F 1.17504(13) 0.26628(13) 0.70166(17) 0.0595(7) Uani 1 1 d . . . . .
F12 F 1.26901(15) 0.21438(14) 0.6939(2) 0.0715(9) Uani 1 1 d . . . . .
O1 O 0.41423(13) 0.54478(14) 0.07195(18) 0.0443(7) Uani 1 1 d . . . . .
O2 O 0.58530(19) 0.78759(17) -0.0348(2) 0.0713(11) Uani 1 1 d . . . . .
O3 O 0.55484(18) 0.25612(16) 0.2117(2) 0.0668(10) Uani 1 1 d . . . . .
N3 N 0.68140(17) 0.47569(18) 0.2987(2) 0.0447(8) Uani 1 1 d . . . . .
O5 O 0.55134(19) 0.54559(18) 0.41753(19) 0.0642(10) Uani 1 1 d . . . . .
O6 O 0.90079(18) 0.78951(17) 0.5432(2) 0.0695(10) Uani 1 1 d . . . . .
N8 N 0.82337(18) 0.49115(17) 0.19353(19) 0.0449(8) Uani 1 1 d . . . . .
O8 O 0.9726(2) 0.55836(19) 0.0993(2) 0.0677(10) Uani 1 1 d . . . . .
O9 O 0.95242(17) 0.27250(15) 0.2699(2) 0.0594(9) Uani 1 1 d . . . . .
O1' O 1.08584(12) 0.55033(13) 0.44341(16) 0.0375(6) Uani 1 1 d . . . . .
O14 O 0.4088(2) 0.5560(4) 0.1912(3) 0.135(3) Uani 1 1 d . . . . .
N2 N 0.53074(15) 0.62112(14) 0.05603(17) 0.0343(6) Uani 1 1 d . . . . .
N4 N 0.61720(14) 0.52802(14) 0.12454(17) 0.0299(6) Uani 1 1 d . . . . .
N1 N 0.52429(15) 0.44627(14) 0.14741(17) 0.0323(6) Uani 1 1 d . . . . .
N4' N 0.88292(14) 0.53673(13) 0.37300(16) 0.0269(6) Uani 1 1 d . . . . .
N2' N 0.96554(14) 0.62774(13) 0.45409(15) 0.0286(6) Uani 1 1 d . . . . .
N1' N 0.97976(14) 0.45784(13) 0.35403(16) 0.0285(6) Uani 1 1 d . . . . .
O7 O 1.0953(2) 0.5929(3) 0.3351(3) 0.119(2) Uani 1 1 d . . . . .
C1 C 0.3837(3) 0.5531(2) 0.1211(3) 0.0592(12) Uani 1 1 d . . . . .
C2 C 0.3055(3) 0.5537(3) 0.0882(4) 0.0743(16) Uani 1 1 d . . . . .
H1 H 0.2917 0.5820 0.0420 0.111 Uiso 1 1 calc R U . . .
H2 H 0.2859 0.5693 0.1289 0.111 Uiso 1 1 calc R U . . .
H3 H 0.2892 0.5100 0.0726 0.111 Uiso 1 1 calc R U . . .
C3 C 0.4881(2) 0.67175(18) 0.0396(2) 0.0413(9) Uani 1 1 d . . . . .
H39 H 0.4449 0.6680 0.0484 0.050 Uiso 1 1 calc R U . . .
C4 C 0.5052(2) 0.7291(2) 0.0102(3) 0.0502(10) Uani 1 1 d . . . . .
C5 C 0.5679(2) 0.7319(2) -0.0036(3) 0.0512(11) Uani 1 1 d . . . . .
C6 C 0.6266(3) 0.8308(3) 0.0227(4) 0.096(2) Uani 1 1 d . . . . .
H5 H 0.6015 0.8449 0.0589 0.145 Uiso 1 1 calc R U . . .
H4 H 0.6384 0.8682 -0.0042 0.145 Uiso 1 1 calc R U . . .
H6 H 0.6682 0.8087 0.0526 0.145 Uiso 1 1 calc R U . . .
C7 C 0.6123(2) 0.6801(2) 0.0104(2) 0.0430(9) Uani 1 1 d . . . . .
C8 C 0.59174(19) 0.62495(18) 0.0419(2) 0.0360(8) Uani 1 1 d . . . . .
C9 C 0.63333(19) 0.56467(18) 0.0585(2) 0.0368(8) Uani 1 1 d . . . . .
H32 H 0.6822 0.5756 0.0739 0.044 Uiso 1 1 calc R U . . .
H31 H 0.6230 0.5377 0.0103 0.044 Uiso 1 1 calc R U . . .
C10 C 0.63282(19) 0.45764(17) 0.1211(2) 0.0361(8) Uani 1 1 d . . . . .
H7 H 0.6301 0.4456 0.0661 0.043 Uiso 1 1 calc R U . . .
H8 H 0.6796 0.4490 0.1547 0.043 Uiso 1 1 calc R U . . .
C11 C 0.58357(18) 0.41777(17) 0.1490(2) 0.0339(7) Uani 1 1 d . . . . .
C12 C 0.47761(19) 0.41322(19) 0.1711(2) 0.0393(8) Uani 1 1 d . . . . .
H9 H 0.4367 0.4342 0.1712 0.047 Uiso 1 1 calc R U . . .
C13 C 0.4871(2) 0.3503(2) 0.1953(2) 0.0442(9) Uani 1 1 d . . . . .
C14 C 0.5463(2) 0.3207(2) 0.1939(2) 0.0465(10) Uani 1 1 d . . . . .
C15 C 0.5908(4) 0.2406(3) 0.2904(4) 0.106(3) Uani 1 1 d . . . . .
H10 H 0.6353 0.2618 0.3046 0.159 Uiso 1 1 calc R U . . .
H12 H 0.5971 0.1940 0.2954 0.159 Uiso 1 1 calc R U . . .
H11 H 0.5652 0.2554 0.3258 0.159 Uiso 1 1 calc R U . . .
C16 C 0.5965(2) 0.35357(19) 0.1711(2) 0.0433(9) Uani 1 1 d . . . . .
C17 C 0.6604(3) 0.3215(3) 0.1667(4) 0.0729(16) Uani 1 1 d . . . . .
H14 H 0.6988 0.3374 0.2095 0.109 Uiso 1 1 calc R U . . .
H15 H 0.6678 0.3311 0.1158 0.109 Uiso 1 1 calc R U . . .
H13 H 0.6563 0.2749 0.1721 0.109 Uiso 1 1 calc R U . . .
C18 C 0.4324(3) 0.3152(3) 0.2196(4) 0.0730(16) Uani 1 1 d . . . . .
H17 H 0.4227 0.2742 0.1912 0.110 Uiso 1 1 calc R U . . .
H18 H 0.3912 0.3415 0.2067 0.110 Uiso 1 1 calc R U . . .
H16 H 0.4478 0.3071 0.2765 0.110 Uiso 1 1 calc R U . . .
C19 C 0.65711(19) 0.5584(2) 0.2011(2) 0.0389(8) Uani 1 1 d . . . . .
H29 H 0.6458 0.6047 0.1995 0.047 Uiso 1 1 calc R U . . .
H30 H 0.7060 0.5547 0.2060 0.047 Uiso 1 1 calc R U . . .
C20 C 0.64443(18) 0.52906(18) 0.2733(2) 0.0352(8) Uani 1 1 d . . . . .
C21 C 0.6729(2) 0.4457(2) 0.3616(3) 0.0499(10) Uani 1 1 d . . . . .
H19 H 0.6981 0.4076 0.3791 0.060 Uiso 1 1 calc R U . . .
C22 C 0.6296(2) 0.4668(2) 0.4028(2) 0.0466(10) Uani 1 1 d . . . . .
C23 C 0.6231(3) 0.4311(3) 0.4742(3) 0.0675(14) Uani 1 1 d . . . . .
H20 H 0.6411 0.4577 0.5214 0.101 Uiso 1 1 calc R U . . .
H22 H 0.6488 0.3909 0.4801 0.101 Uiso 1 1 calc R U . . .
H21 H 0.5752 0.4215 0.4676 0.101 Uiso 1 1 calc R U . . .
C24 C 0.5935(2) 0.5223(2) 0.3761(2) 0.0443(9) Uani 1 1 d . . . . .
C25 C 0.4818(3) 0.5353(4) 0.3814(4) 0.108(3) Uani 1 1 d . . . . .
H24 H 0.4703 0.5476 0.3256 0.162 Uiso 1 1 calc R U . . .
H25 H 0.4554 0.5614 0.4079 0.162 Uiso 1 1 calc R U . . .
H23 H 0.4712 0.4898 0.3855 0.162 Uiso 1 1 calc R U . . .
C26 C 0.6008(2) 0.55621(19) 0.3107(2) 0.0386(8) Uani 1 1 d . . . . .
C27 C 0.5642(3) 0.6193(2) 0.2861(3) 0.0536(11) Uani 1 1 d . . . . .
H27 H 0.5928 0.6482 0.2660 0.080 Uiso 1 1 calc R U . . .
H26 H 0.5544 0.6391 0.3317 0.080 Uiso 1 1 calc R U . . .
H28 H 0.5216 0.6115 0.2445 0.080 Uiso 1 1 calc R U . . .
C28 C 0.6794(2) 0.6812(3) -0.0082(3) 0.0621(14) Uani 1 1 d . . . . .
H35 H 0.6796 0.7167 -0.0445 0.093 Uiso 1 1 calc R U . . .
H33 H 0.6858 0.6404 -0.0328 0.093 Uiso 1 1 calc R U . . .
H34 H 0.7164 0.6872 0.0407 0.093 Uiso 1 1 calc R U . . .
C29 C 0.4562(3) 0.7840(2) -0.0081(4) 0.0774(17) Uani 1 1 d . . . . .
H36 H 0.4430 0.7928 -0.0650 0.116 Uiso 1 1 calc R U . . .
H37 H 0.4777 0.8222 0.0209 0.116 Uiso 1 1 calc R U . . .
H38 H 0.4158 0.7728 0.0076 0.116 Uiso 1 1 calc R U . . .
C30 C 0.86125(17) 0.56936(17) 0.4369(2) 0.0314(7) Uani 1 1 d . . . . .
H51 H 0.8683 0.5403 0.4829 0.038 Uiso 1 1 calc R U . . .
H40 H 0.8124 0.5801 0.4176 0.038 Uiso 1 1 calc R U . . .
C31 C 0.90217(17) 0.62959(17) 0.46132(19) 0.0311(7) Uani 1 1 d . . . . .
C32 C 1.0079(2) 0.67777(17) 0.4774(2) 0.0366(8) Uani 1 1 d . . . . .
H50 H 1.0526 0.6751 0.4728 0.044 Uiso 1 1 calc R U . . .
C33 C 0.9878(2) 0.73308(19) 0.5078(2) 0.0434(9) Uani 1 1 d . . . . .
C34 C 1.0374(3) 0.7878(2) 0.5358(3) 0.0641(14) Uani 1 1 d . . . . .
H42 H 1.0780 0.7803 0.5189 0.096 Uiso 1 1 calc R U . . .
H41 H 1.0503 0.7904 0.5936 0.096 Uiso 1 1 calc R U . . .
H43 H 1.0161 0.8283 0.5131 0.096 Uiso 1 1 calc R U . . .
C35 C 0.9220(2) 0.7353(2) 0.5131(2) 0.0458(10) Uani 1 1 d . . . . .
C36 C 0.8653(3) 0.8355(3) 0.4833(4) 0.095(2) Uani 1 1 d . . . . .
H44 H 0.8969 0.8532 0.4568 0.143 Uiso 1 1 calc R U . . .
H46 H 0.8472 0.8704 0.5084 0.143 Uiso 1 1 calc R U . . .
H45 H 0.8279 0.8139 0.4445 0.143 Uiso 1 1 calc R U . . .
C37 C 0.8780(2) 0.6832(2) 0.4915(2) 0.0397(8) Uani 1 1 d . . . . .
C38 C 0.8078(2) 0.6837(3) 0.5022(3) 0.0579(13) Uani 1 1 d . . . . .
H49 H 0.8049 0.7182 0.5388 0.087 Uiso 1 1 calc R U . . .
H48 H 0.7991 0.6423 0.5238 0.087 Uiso 1 1 calc R U . . .
H47 H 0.7739 0.6909 0.4511 0.087 Uiso 1 1 calc R U . . .
C39 C 0.84626(18) 0.56999(18) 0.2965(2) 0.0337(7) Uani 1 1 d . . . . .
H63 H 0.7968 0.5671 0.2887 0.040 Uiso 1 1 calc R U . . .
H62 H 0.8587 0.6161 0.3010 0.040 Uiso 1 1 calc R U . . .
C40 C 0.86141(19) 0.54284(17) 0.2251(2) 0.0335(7) Uani 1 1 d . . . . .
C41 C 0.8359(3) 0.4627(2) 0.1321(3) 0.0557(12) Uani 1 1 d . . . . .
H61 H 0.8094 0.4263 0.1099 0.067 Uiso 1 1 calc R U . . .
C42 C 0.8850(3) 0.4829(2) 0.0984(3) 0.0591(13) Uani 1 1 d . . . . .
C43 C 0.8964(4) 0.4467(3) 0.0291(4) 0.098(2) Uani 1 1 d . . . . .
H52 H 0.8827 0.4737 -0.0183 0.147 Uiso 1 1 calc R U . . .
H54 H 0.8693 0.4072 0.0200 0.147 Uiso 1 1 calc R U . . .
H53 H 0.9446 0.4357 0.0406 0.147 Uiso 1 1 calc R U . . .
C44 C 0.9230(3) 0.5362(2) 0.1317(2) 0.0514(11) Uani 1 1 d . . . . .
C45 C 1.0406(3) 0.5430(4) 0.1452(4) 0.100(3) Uani 1 1 d . . . . .
H57 H 1.0473 0.5555 0.2003 0.150 Uiso 1 1 calc R U . . .
H55 H 1.0729 0.5664 0.1242 0.150 Uiso 1 1 calc R U . . .
H56 H 1.0482 0.4967 0.1423 0.150 Uiso 1 1 calc R U . . .
C46 C 0.9104(2) 0.56927(19) 0.1945(2) 0.0382(8) Uani 1 1 d . . . . .
C47 C 0.9455(2) 0.63217(19) 0.2234(2) 0.0470(10) Uani 1 1 d . . . . .
H58 H 0.9133 0.6618 0.2360 0.070 Uiso 1 1 calc R U . . .
H59 H 0.9625 0.6509 0.1820 0.070 Uiso 1 1 calc R U . . .
H60 H 0.9836 0.6245 0.2708 0.070 Uiso 1 1 calc R U . . .
C48 C 0.86665(18) 0.46561(17) 0.3691(2) 0.0326(7) Uani 1 1 d . . . . .
H75 H 0.8656 0.4504 0.4217 0.039 Uiso 1 1 calc R U . . .
H64 H 0.8213 0.4582 0.3313 0.039 Uiso 1 1 calc R U . . .
C49 C 0.91929(17) 0.42847(16) 0.34331(19) 0.0300(7) Uani 1 1 d . . . . .
C50 C 1.03014(18) 0.42703(18) 0.3343(2) 0.0353(8) Uani 1 1 d . . . . .
H65 H 1.0721 0.4486 0.3413 0.042 Uiso 1 1 calc R U . . .
C51 C 1.0228(2) 0.36538(19) 0.3043(2) 0.0414(9) Uani 1 1 d . . . . .
C52 C 1.0811(2) 0.3325(2) 0.2853(3) 0.0637(14) Uani 1 1 d . . . . .
H66 H 1.0862 0.2889 0.3071 0.096 Uiso 1 1 calc R U . . .
H68 H 1.1229 0.3568 0.3085 0.096 Uiso 1 1 calc R U . . .
H67 H 1.0722 0.3304 0.2278 0.096 Uiso 1 1 calc R U . . .
C53 C 0.9608(2) 0.33546(18) 0.2949(2) 0.0411(9) Uani 1 1 d . . . . .
C54 C 0.9283(4) 0.2644(3) 0.1869(4) 0.099(3) Uani 1 1 d . . . . .
H69 H 0.8887 0.2920 0.1653 0.148 Uiso 1 1 calc R U . . .
H71 H 0.9156 0.2194 0.1746 0.148 Uiso 1 1 calc R U . . .
H70 H 0.9641 0.2763 0.1633 0.148 Uiso 1 1 calc R U . . .
C55 C 0.9080(2) 0.36618(18) 0.3144(2) 0.0397(8) Uani 1 1 d . . . . .
C56 C 0.8416(2) 0.3335(3) 0.3066(4) 0.0718(16) Uani 1 1 d . . . . .
H74 H 0.8438 0.2890 0.2895 0.108 Uiso 1 1 calc R U . . .
H73 H 0.8053 0.3563 0.2675 0.108 Uiso 1 1 calc R U . . .
H72 H 0.8322 0.3339 0.3578 0.108 Uiso 1 1 calc R U . . .
C57 C 1.1189(2) 0.5723(2) 0.4021(3) 0.0472(10) Uani 1 1 d . . . . .
C58 C 1.1956(2) 0.5709(3) 0.4373(3) 0.0661(14) Uani 1 1 d . . . . .
H76 H 1.2168 0.5933 0.4019 0.099 Uiso 1 1 calc R U . . .
H78 H 1.2113 0.5263 0.4439 0.099 Uiso 1 1 calc R U . . .
H77 H 1.2082 0.5924 0.4888 0.099 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 N4 2.003(3) . ?
Pd1 N2 2.007(3) . ?
Pd1 N1 2.022(3) . ?
Pd1 O1 2.027(3) . ?
Pd1' N4' 1.995(3) . ?
Pd1' N1' 2.009(3) . ?
Pd1' O1' 2.019(2) . ?
Pd1' N2' 2.023(3) . ?
P1 F5 1.560(4) . ?
P1 F3 1.561(4) . ?
P1 F1 1.569(4) . ?
P1 F6 1.576(4) . ?
P1 F2 1.598(3) . ?
P1 F4 1.599(3) . ?
P2 F9 1.587(3) . ?
P2 F12 1.588(3) . ?
P2 F11 1.598(3) . ?
P2 F10 1.599(3) . ?
P2 F8 1.603(3) . ?
P2 F7 1.604(3) . ?
O1 C1 1.226(6) . ?
O2 C5 1.376(5) . ?
O2 C6 1.436(7) . ?
O3 C14 1.380(5) . ?
O3 C15 1.410(7) . ?
N3 C21 1.332(5) . ?
N3 C20 1.348(5) . ?
O5 C24 1.379(5) . ?
O5 C25 1.405(7) . ?
O6 C35 1.372(5) . ?
O6 C36 1.457(7) . ?
N8 C41 1.328(5) . ?
N8 C40 1.352(5) . ?
O8 C44 1.389(6) . ?
O8 C45 1.437(8) . ?
O9 C53 1.378(5) . ?
O9 C54 1.418(6) . ?
O1' C57 1.225(5) . ?
O14 C1 1.200(6) . ?
N2 C3 1.349(5) . ?
N2 C8 1.354(5) . ?
N4 C19 1.504(4) . ?
N4 C10 1.505(5) . ?
N4 C9 1.513(4) . ?
N1 C12 1.346(4) . ?
N1 C11 1.351(5) . ?
N4' C30 1.496(4) . ?
N4' C39 1.512(4) . ?
N4' C48 1.515(4) . ?
N2' C32 1.344(5) . ?
N2' C31 1.350(4) . ?
N1' C49 1.351(4) . ?
N1' C50 1.351(4) . ?
O7 C57 1.220(5) . ?
C1 C2 1.546(7) . ?
C2 H1 0.9800 . ?
C2 H2 0.9800 . ?
C2 H3 0.9800 . ?
C3 C4 1.387(6) . ?
C3 H39 0.9500 . ?
C4 C5 1.387(7) . ?
C4 C29 1.496(7) . ?
C5 C7 1.388(6) . ?
C6 H5 0.9800 . ?
C6 H4 0.9800 . ?
C6 H6 0.9800 . ?
C7 C8 1.396(5) . ?
C7 C28 1.512(6) . ?
C8 C9 1.499(5) . ?
C9 H32 0.9900 . ?
C9 H31 0.9900 . ?
C10 C11 1.503(5) . ?
C10 H7 0.9900 . ?
C10 H8 0.9900 . ?
C11 C16 1.396(5) . ?
C12 C13 1.375(6) . ?
C12 H9 0.9500 . ?
C13 C14 1.375(6) . ?
C13 C18 1.506(6) . ?
C14 C16 1.394(6) . ?
C15 H10 0.9800 . ?
C15 H12 0.9800 . ?
C15 H11 0.9800 . ?
C16 C17 1.500(6) . ?
C17 H14 0.9800 . ?
C17 H15 0.9800 . ?
C17 H13 0.9800 . ?
C18 H17 0.9800 . ?
C18 H18 0.9800 . ?
C18 H16 0.9800 . ?
C19 C20 1.506(5) . ?
C19 H29 0.9900 . ?
C19 H30 0.9900 . ?
C20 C26 1.384(5) . ?
C21 C22 1.379(6) . ?
C21 H19 0.9500 . ?
C22 C24 1.381(6) . ?
C22 C23 1.506(6) . ?
C23 H20 0.9800 . ?
C23 H22 0.9800 . ?
C23 H21 0.9800 . ?
C24 C26 1.401(6) . ?
C25 H24 0.9800 . ?
C25 H25 0.9800 . ?
C25 H23 0.9800 . ?
C26 C27 1.515(6) . ?
C27 H27 0.9800 . ?
C27 H26 0.9800 . ?
C27 H28 0.9800 . ?
C28 H35 0.9800 . ?
C28 H33 0.9800 . ?
C28 H34 0.9800 . ?
C29 H36 0.9800 . ?
C29 H37 0.9800 . ?
C29 H38 0.9800 . ?
C30 C31 1.502(5) . ?
C30 H51 0.9900 . ?
C30 H40 0.9900 . ?
C31 C37 1.392(5) . ?
C32 C33 1.385(5) . ?
C32 H50 0.9500 . ?
C33 C35 1.387(6) . ?
C33 C34 1.514(6) . ?
C34 H42 0.9800 . ?
C34 H41 0.9800 . ?
C34 H43 0.9800 . ?
C35 C37 1.394(6) . ?
C36 H44 0.9800 . ?
C36 H46 0.9800 . ?
C36 H45 0.9800 . ?
C37 C38 1.514(6) . ?
C38 H49 0.9800 . ?
C38 H48 0.9800 . ?
C38 H47 0.9800 . ?
C39 C40 1.499(5) . ?
C39 H63 0.9900 . ?
C39 H62 0.9900 . ?
C40 C46 1.391(5) . ?
C41 C42 1.384(7) . ?
C41 H61 0.9500 . ?
C42 C44 1.385(7) . ?
C42 C43 1.517(6) . ?
C43 H52 0.9800 . ?
C43 H54 0.9800 . ?
C43 H53 0.9800 . ?
C44 C46 1.396(5) . ?
C45 H57 0.9800 . ?
C45 H55 0.9800 . ?
C45 H56 0.9800 . ?
C46 C47 1.511(6) . ?
C47 H58 0.9800 . ?
C47 H59 0.9800 . ?
C47 H60 0.9800 . ?
C48 C49 1.508(5) . ?
C48 H75 0.9900 . ?
C48 H64 0.9900 . ?
C49 C55 1.388(5) . ?
C50 C51 1.380(5) . ?
C50 H65 0.9500 . ?
C51 C53 1.388(6) . ?
C51 C52 1.504(6) . ?
C52 H66 0.9800 . ?
C52 H68 0.9800 . ?
C52 H67 0.9800 . ?
C53 C55 1.391(5) . ?
C54 H69 0.9800 . ?
C54 H71 0.9800 . ?
C54 H70 0.9800 . ?
C55 C56 1.498(6) . ?
C56 H74 0.9800 . ?
C56 H73 0.9800 . ?
C56 H72 0.9800 . ?
C57 C58 1.521(6) . ?
C58 H76 0.9800 . ?
C58 H78 0.9800 . ?
C58 H77 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N4 Pd1 N2 83.57(12) . . ?
N4 Pd1 N1 83.49(12) . . ?
N2 Pd1 N1 166.44(12) . . ?
N4 Pd1 O1 175.55(12) . . ?
N2 Pd1 O1 94.45(12) . . ?
N1 Pd1 O1 98.17(11) . . ?
N4' Pd1' N1' 84.07(11) . . ?
N4' Pd1' O1' 175.28(11) . . ?
N1' Pd1' O1' 96.06(11) . . ?
N4' Pd1' N2' 83.24(11) . . ?
N1' Pd1' N2' 166.66(12) . . ?
O1' Pd1' N2' 96.25(11) . . ?
F5 P1 F3 90.9(3) . . ?
F5 P1 F1 90.0(3) . . ?
F3 P1 F1 179.0(3) . . ?
F5 P1 F6 179.6(3) . . ?
F3 P1 F6 89.5(3) . . ?
F1 P1 F6 89.6(3) . . ?
F5 P1 F2 91.0(2) . . ?
F3 P1 F2 91.5(2) . . ?
F1 P1 F2 89.0(2) . . ?
F6 P1 F2 89.2(2) . . ?
F5 P1 F4 89.2(2) . . ?
F3 P1 F4 89.0(2) . . ?
F1 P1 F4 90.6(2) . . ?
F6 P1 F4 90.7(2) . . ?
F2 P1 F4 179.5(2) . . ?
F9 P2 F12 90.8(2) . . ?
F9 P2 F11 90.42(16) . . ?
F12 P2 F11 90.21(16) . . ?
F9 P2 F10 90.22(16) . . ?
F12 P2 F10 90.37(16) . . ?
F11 P2 F10 179.13(17) . . ?
F9 P2 F8 90.87(17) . . ?
F12 P2 F8 178.30(18) . . ?
F11 P2 F8 89.85(15) . . ?
F10 P2 F8 89.55(16) . . ?
F9 P2 F7 178.97(19) . . ?
F12 P2 F7 90.19(17) . . ?
F11 P2 F7 89.49(15) . . ?
F10 P2 F7 89.86(15) . . ?
F8 P2 F7 88.11(17) . . ?
C1 O1 Pd1 122.0(3) . . ?
C5 O2 C6 114.4(4) . . ?
C14 O3 C15 116.3(4) . . ?
C21 N3 C20 117.7(4) . . ?
C24 O5 C25 115.0(4) . . ?
C35 O6 C36 114.0(4) . . ?
C41 N8 C40 117.7(4) . . ?
C44 O8 C45 114.0(4) . . ?
C53 O9 C54 114.7(4) . . ?
C57 O1' Pd1' 121.2(3) . . ?
C3 N2 C8 119.8(3) . . ?
C3 N2 Pd1 127.7(3) . . ?
C8 N2 Pd1 112.5(2) . . ?
C19 N4 C10 112.2(3) . . ?
C19 N4 C9 107.4(3) . . ?
C10 N4 C9 111.2(3) . . ?
C19 N4 Pd1 113.5(2) . . ?
C10 N4 Pd1 107.4(2) . . ?
C9 N4 Pd1 104.9(2) . . ?
C12 N1 C11 119.6(3) . . ?
C12 N1 Pd1 127.9(3) . . ?
C11 N1 Pd1 112.5(2) . . ?
C30 N4' C39 106.8(3) . . ?
C30 N4' C48 111.5(3) . . ?
C39 N4' C48 111.1(3) . . ?
C30 N4' Pd1' 105.8(2) . . ?
C39 N4' Pd1' 114.3(2) . . ?
C48 N4' Pd1' 107.3(2) . . ?
C32 N2' C31 120.6(3) . . ?
C32 N2' Pd1' 127.4(2) . . ?
C31 N2' Pd1' 112.0(2) . . ?
C49 N1' C50 119.8(3) . . ?
C49 N1' Pd1' 112.8(2) . . ?
C50 N1' Pd1' 127.4(2) . . ?
O14 C1 O1 125.9(5) . . ?
O14 C1 C2 118.5(5) . . ?
O1 C1 C2 115.4(4) . . ?
C1 C2 H1 109.5 . . ?
C1 C2 H2 109.5 . . ?
H1 C2 H2 109.5 . . ?
C1 C2 H3 109.5 . . ?
H1 C2 H3 109.5 . . ?
H2 C2 H3 109.5 . . ?
N2 C3 C4 122.1(4) . . ?
N2 C3 H39 118.9 . . ?
C4 C3 H39 118.9 . . ?
C5 C4 C3 117.1(4) . . ?
C5 C4 C29 122.3(4) . . ?
C3 C4 C29 120.6(5) . . ?
O2 C5 C4 118.1(4) . . ?
O2 C5 C7 119.4(4) . . ?
C4 C5 C7 122.4(4) . . ?
O2 C6 H5 109.5 . . ?
O2 C6 H4 109.5 . . ?
H5 C6 H4 109.5 . . ?
O2 C6 H6 109.5 . . ?
H5 C6 H6 109.5 . . ?
H4 C6 H6 109.5 . . ?
C5 C7 C8 116.6(4) . . ?
C5 C7 C28 123.1(4) . . ?
C8 C7 C28 120.3(4) . . ?
N2 C8 C7 122.0(4) . . ?
N2 C8 C9 115.1(3) . . ?
C7 C8 C9 122.9(4) . . ?
C8 C9 N4 109.3(3) . . ?
C8 C9 H32 109.8 . . ?
N4 C9 H32 109.8 . . ?
C8 C9 H31 109.8 . . ?
N4 C9 H31 109.8 . . ?
H32 C9 H31 108.3 . . ?
C11 C10 N4 110.6(3) . . ?
C11 C10 H7 109.5 . . ?
N4 C10 H7 109.5 . . ?
C11 C10 H8 109.5 . . ?
N4 C10 H8 109.5 . . ?
H7 C10 H8 108.1 . . ?
N1 C11 C16 121.5(3) . . ?
N1 C11 C10 116.4(3) . . ?
C16 C11 C10 122.0(3) . . ?
N1 C12 C13 122.4(4) . . ?
N1 C12 H9 118.8 . . ?
C13 C12 H9 118.8 . . ?
C12 C13 C14 117.9(4) . . ?
C12 C13 C18 120.1(4) . . ?
C14 C13 C18 122.0(4) . . ?
C13 C14 O3 119.1(4) . . ?
C13 C14 C16 121.5(4) . . ?
O3 C14 C16 119.3(4) . . ?
O3 C15 H10 109.5 . . ?
O3 C15 H12 109.5 . . ?
H10 C15 H12 109.5 . . ?
O3 C15 H11 109.5 . . ?
H10 C15 H11 109.5 . . ?
H12 C15 H11 109.5 . . ?
C14 C16 C11 117.1(4) . . ?
C14 C16 C17 122.2(4) . . ?
C11 C16 C17 120.7(4) . . ?
C16 C17 H14 109.5 . . ?
C16 C17 H15 109.5 . . ?
H14 C17 H15 109.5 . . ?
C16 C17 H13 109.5 . . ?
H14 C17 H13 109.5 . . ?
H15 C17 H13 109.5 . . ?
C13 C18 H17 109.5 . . ?
C13 C18 H18 109.5 . . ?
H17 C18 H18 109.5 . . ?
C13 C18 H16 109.5 . . ?
H17 C18 H16 109.5 . . ?
H18 C18 H16 109.5 . . ?
N4 C19 C20 114.2(3) . . ?
N4 C19 H29 108.7 . . ?
C20 C19 H29 108.7 . . ?
N4 C19 H30 108.7 . . ?
C20 C19 H30 108.7 . . ?
H29 C19 H30 107.6 . . ?
N3 C20 C26 124.0(4) . . ?
N3 C20 C19 113.3(3) . . ?
C26 C20 C19 122.6(4) . . ?
N3 C21 C22 123.9(4) . . ?
N3 C21 H19 118.1 . . ?
C22 C21 H19 118.1 . . ?
C21 C22 C24 116.9(4) . . ?
C21 C22 C23 121.1(4) . . ?
C24 C22 C23 122.0(4) . . ?
C22 C23 H20 109.5 . . ?
C22 C23 H22 109.5 . . ?
H20 C23 H22 109.5 . . ?
C22 C23 H21 109.5 . . ?
H20 C23 H21 109.5 . . ?
H22 C23 H21 109.5 . . ?
O5 C24 C22 118.1(4) . . ?
O5 C24 C26 120.0(4) . . ?
C22 C24 C26 121.8(4) . . ?
O5 C25 H24 109.5 . . ?
O5 C25 H25 109.5 . . ?
H24 C25 H25 109.5 . . ?
O5 C25 H23 109.5 . . ?
H24 C25 H23 109.5 . . ?
H25 C25 H23 109.5 . . ?
C20 C26 C24 115.6(4) . . ?
C20 C26 C27 123.8(4) . . ?
C24 C26 C27 120.6(4) . . ?
C26 C27 H27 109.5 . . ?
C26 C27 H26 109.5 . . ?
H27 C27 H26 109.5 . . ?
C26 C27 H28 109.5 . . ?
H27 C27 H28 109.5 . . ?
H26 C27 H28 109.5 . . ?
C7 C28 H35 109.5 . . ?
C7 C28 H33 109.5 . . ?
H35 C28 H33 109.5 . . ?
C7 C28 H34 109.5 . . ?
H35 C28 H34 109.5 . . ?
H33 C28 H34 109.5 . . ?
C4 C29 H36 109.5 . . ?
C4 C29 H37 109.5 . . ?
H36 C29 H37 109.5 . . ?
C4 C29 H38 109.5 . . ?
H36 C29 H38 109.5 . . ?
H37 C29 H38 109.5 . . ?
N4' C30 C31 109.2(3) . . ?
N4' C30 H51 109.8 . . ?
C31 C30 H51 109.8 . . ?
N4' C30 H40 109.8 . . ?
C31 C30 H40 109.8 . . ?
H51 C30 H40 108.3 . . ?
N2' C31 C37 121.6(3) . . ?
N2' C31 C30 115.3(3) . . ?
C37 C31 C30 123.1(3) . . ?
N2' C32 C33 121.5(4) . . ?
N2' C32 H50 119.3 . . ?
C33 C32 H50 119.3 . . ?
C32 C33 C35 117.6(4) . . ?
C32 C33 C34 120.2(4) . . ?
C35 C33 C34 122.2(4) . . ?
C33 C34 H42 109.5 . . ?
C33 C34 H41 109.5 . . ?
H42 C34 H41 109.5 . . ?
C33 C34 H43 109.5 . . ?
H42 C34 H43 109.5 . . ?
H41 C34 H43 109.5 . . ?
O6 C35 C33 118.9(4) . . ?
O6 C35 C37 119.3(4) . . ?
C33 C35 C37 121.8(3) . . ?
O6 C36 H44 109.5 . . ?
O6 C36 H46 109.5 . . ?
H44 C36 H46 109.5 . . ?
O6 C36 H45 109.5 . . ?
H44 C36 H45 109.5 . . ?
H46 C36 H45 109.5 . . ?
C31 C37 C35 116.9(3) . . ?
C31 C37 C38 121.1(4) . . ?
C35 C37 C38 122.0(4) . . ?
C37 C38 H49 109.5 . . ?
C37 C38 H48 109.5 . . ?
H49 C38 H48 109.5 . . ?
C37 C38 H47 109.5 . . ?
H49 C38 H47 109.5 . . ?
H48 C38 H47 109.5 . . ?
C40 C39 N4' 114.2(3) . . ?
C40 C39 H63 108.7 . . ?
N4' C39 H63 108.7 . . ?
C40 C39 H62 108.7 . . ?
N4' C39 H62 108.7 . . ?
H63 C39 H62 107.6 . . ?
N8 C40 C46 123.6(3) . . ?
N8 C40 C39 114.2(3) . . ?
C46 C40 C39 122.2(3) . . ?
N8 C41 C42 124.0(4) . . ?
N8 C41 H61 118.0 . . ?
C42 C41 H61 118.0 . . ?
C41 C42 C44 117.0(4) . . ?
C41 C42 C43 120.3(5) . . ?
C44 C42 C43 122.7(5) . . ?
C42 C43 H52 109.5 . . ?
C42 C43 H54 109.5 . . ?
H52 C43 H54 109.5 . . ?
C42 C43 H53 109.5 . . ?
H52 C43 H53 109.5 . . ?
H54 C43 H53 109.5 . . ?
C42 C44 O8 118.9(4) . . ?
C42 C44 C46 121.3(4) . . ?
O8 C44 C46 119.7(4) . . ?
O8 C45 H57 109.5 . . ?
O8 C45 H55 109.5 . . ?
H57 C45 H55 109.5 . . ?
O8 C45 H56 109.5 . . ?
H57 C45 H56 109.5 . . ?
H55 C45 H56 109.5 . . ?
C40 C46 C44 116.1(4) . . ?
C40 C46 C47 122.8(3) . . ?
C44 C46 C47 121.0(4) . . ?
C46 C47 H58 109.5 . . ?
C46 C47 H59 109.5 . . ?
H58 C47 H59 109.5 . . ?
C46 C47 H60 109.5 . . ?
H58 C47 H60 109.5 . . ?
H59 C47 H60 109.5 . . ?
C49 C48 N4' 110.2(3) . . ?
C49 C48 H75 109.6 . . ?
N4' C48 H75 109.6 . . ?
C49 C48 H64 109.6 . . ?
N4' C48 H64 109.6 . . ?
H75 C48 H64 108.1 . . ?
N1' C49 C55 121.5(3) . . ?
N1' C49 C48 116.2(3) . . ?
C55 C49 C48 122.1(3) . . ?
N1' C50 C51 122.3(4) . . ?
N1' C50 H65 118.8 . . ?
C51 C50 H65 118.8 . . ?
C50 C51 C53 117.2(3) . . ?
C50 C51 C52 120.2(4) . . ?
C53 C51 C52 122.5(4) . . ?
C51 C52 H66 109.5 . . ?
C51 C52 H68 109.5 . . ?
H66 C52 H68 109.5 . . ?
C51 C52 H67 109.5 . . ?
H66 C52 H67 109.5 . . ?
H68 C52 H67 109.5 . . ?
O9 C53 C55 118.9(4) . . ?
O9 C53 C51 119.3(4) . . ?
C55 C53 C51 121.6(3) . . ?
O9 C54 H69 109.5 . . ?
O9 C54 H71 109.5 . . ?
H69 C54 H71 109.5 . . ?
O9 C54 H70 109.5 . . ?
H69 C54 H70 109.5 . . ?
H71 C54 H70 109.5 . . ?
C53 C55 C49 117.5(4) . . ?
C53 C55 C56 121.9(4) . . ?
C49 C55 C56 120.6(4) . . ?
C55 C56 H74 109.5 . . ?
C55 C56 H73 109.5 . . ?
H74 C56 H73 109.5 . . ?
C55 C56 H72 109.5 . . ?
H74 C56 H72 109.5 . . ?
H73 C56 H72 109.5 . . ?
O7 C57 O1' 125.2(4) . . ?
O7 C57 C58 118.5(4) . . ?
O1' C57 C58 116.2(4) . . ?
C57 C58 H76 109.5 . . ?
C57 C58 H78 109.5 . . ?
H76 C58 H78 109.5 . . ?
C57 C58 H77 109.5 . . ?
H76 C58 H77 109.5 . . ?
H78 C58 H77 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pd1 O1 C1 O14 -1.6(8) . . . . ?
Pd1 O1 C1 C2 -175.8(3) . . . . ?
C8 N2 C3 C4 -1.7(6) . . . . ?
Pd1 N2 C3 C4 177.1(3) . . . . ?
N2 C3 C4 C5 1.6(6) . . . . ?
N2 C3 C4 C29 179.4(4) . . . . ?
C6 O2 C5 C4 96.9(6) . . . . ?
C6 O2 C5 C7 -85.1(6) . . . . ?
C3 C4 C5 O2 178.3(4) . . . . ?
C29 C4 C5 O2 0.5(7) . . . . ?
C3 C4 C5 C7 0.3(7) . . . . ?
C29 C4 C5 C7 -177.4(5) . . . . ?
O2 C5 C7 C8 -179.9(4) . . . . ?
C4 C5 C7 C8 -1.9(6) . . . . ?
O2 C5 C7 C28 -1.1(6) . . . . ?
C4 C5 C7 C28 176.8(4) . . . . ?
C3 N2 C8 C7 -0.1(5) . . . . ?
Pd1 N2 C8 C7 -179.1(3) . . . . ?
C3 N2 C8 C9 -176.9(3) . . . . ?
Pd1 N2 C8 C9 4.1(4) . . . . ?
C5 C7 C8 N2 1.8(6) . . . . ?
C28 C7 C8 N2 -177.0(4) . . . . ?
C5 C7 C8 C9 178.5(4) . . . . ?
C28 C7 C8 C9 -0.3(6) . . . . ?
N2 C8 C9 N4 -30.3(4) . . . . ?
C7 C8 C9 N4 152.9(3) . . . . ?
C19 N4 C9 C8 -80.8(3) . . . . ?
C10 N4 C9 C8 156.0(3) . . . . ?
Pd1 N4 C9 C8 40.3(3) . . . . ?
C19 N4 C10 C11 93.1(3) . . . . ?
C9 N4 C10 C11 -146.6(3) . . . . ?
Pd1 N4 C10 C11 -32.3(3) . . . . ?
C12 N1 C11 C16 3.1(5) . . . . ?
Pd1 N1 C11 C16 -174.3(3) . . . . ?
C12 N1 C11 C10 179.6(3) . . . . ?
Pd1 N1 C11 C10 2.1(4) . . . . ?
N4 C10 C11 N1 20.5(4) . . . . ?
N4 C10 C11 C16 -163.1(3) . . . . ?
C11 N1 C12 C13 -1.7(6) . . . . ?
Pd1 N1 C12 C13 175.3(3) . . . . ?
N1 C12 C13 C14 -0.8(6) . . . . ?
N1 C12 C13 C18 -178.6(4) . . . . ?
C12 C13 C14 O3 -174.8(4) . . . . ?
C18 C13 C14 O3 3.0(7) . . . . ?
C12 C13 C14 C16 2.0(6) . . . . ?
C18 C13 C14 C16 179.8(5) . . . . ?
C15 O3 C14 C13 -96.1(6) . . . . ?
C15 O3 C14 C16 87.1(6) . . . . ?
C13 C14 C16 C11 -0.6(6) . . . . ?
O3 C14 C16 C11 176.1(4) . . . . ?
C13 C14 C16 C17 -178.0(5) . . . . ?
O3 C14 C16 C17 -1.3(7) . . . . ?
N1 C11 C16 C14 -2.0(6) . . . . ?
C10 C11 C16 C14 -178.2(4) . . . . ?
N1 C11 C16 C17 175.5(4) . . . . ?
C10 C11 C16 C17 -0.8(6) . . . . ?
C10 N4 C19 C20 -60.0(4) . . . . ?
C9 N4 C19 C20 177.5(3) . . . . ?
Pd1 N4 C19 C20 62.0(4) . . . . ?
C21 N3 C20 C26 3.3(6) . . . . ?
C21 N3 C20 C19 -179.0(4) . . . . ?
N4 C19 C20 N3 83.1(4) . . . . ?
N4 C19 C20 C26 -99.1(4) . . . . ?
C20 N3 C21 C22 -1.3(7) . . . . ?
N3 C21 C22 C24 0.1(7) . . . . ?
N3 C21 C22 C23 -179.1(5) . . . . ?
C25 O5 C24 C22 -104.9(6) . . . . ?
C25 O5 C24 C26 77.6(6) . . . . ?
C21 C22 C24 O5 -178.1(4) . . . . ?
C23 C22 C24 O5 1.1(6) . . . . ?
C21 C22 C24 C26 -0.7(6) . . . . ?
C23 C22 C24 C26 178.5(4) . . . . ?
N3 C20 C26 C24 -3.7(5) . . . . ?
C19 C20 C26 C24 178.7(3) . . . . ?
N3 C20 C26 C27 174.4(4) . . . . ?
C19 C20 C26 C27 -3.2(6) . . . . ?
O5 C24 C26 C20 179.8(3) . . . . ?
C22 C24 C26 C20 2.3(6) . . . . ?
O5 C24 C26 C27 1.6(6) . . . . ?
C22 C24 C26 C27 -175.8(4) . . . . ?
C39 N4' C30 C31 -81.8(3) . . . . ?
C48 N4' C30 C31 156.6(3) . . . . ?
Pd1' N4' C30 C31 40.3(3) . . . . ?
C32 N2' C31 C37 1.2(5) . . . . ?
Pd1' N2' C31 C37 -177.3(3) . . . . ?
C32 N2' C31 C30 -177.0(3) . . . . ?
Pd1' N2' C31 C30 4.5(3) . . . . ?
N4' C30 C31 N2' -30.4(4) . . . . ?
N4' C30 C31 C37 151.4(3) . . . . ?
C31 N2' C32 C33 -1.4(5) . . . . ?
Pd1' N2' C32 C33 176.9(3) . . . . ?
N2' C32 C33 C35 -0.4(6) . . . . ?
N2' C32 C33 C34 178.2(4) . . . . ?
C36 O6 C35 C33 95.0(5) . . . . ?
C36 O6 C35 C37 -87.4(6) . . . . ?
C32 C33 C35 O6 179.9(4) . . . . ?
C34 C33 C35 O6 1.4(7) . . . . ?
C32 C33 C35 C37 2.3(6) . . . . ?
C34 C33 C35 C37 -176.2(4) . . . . ?
N2' C31 C37 C35 0.7(5) . . . . ?
C30 C31 C37 C35 178.8(3) . . . . ?
N2' C31 C37 C38 -177.6(4) . . . . ?
C30 C31 C37 C38 0.5(6) . . . . ?
O6 C35 C37 C31 180.0(4) . . . . ?
C33 C35 C37 C31 -2.4(6) . . . . ?
O6 C35 C37 C38 -1.8(6) . . . . ?
C33 C35 C37 C38 175.8(4) . . . . ?
C30 N4' C39 C40 -179.3(3) . . . . ?
C48 N4' C39 C40 -57.5(4) . . . . ?
Pd1' N4' C39 C40 64.1(4) . . . . ?
C41 N8 C40 C46 3.0(6) . . . . ?
C41 N8 C40 C39 -177.2(4) . . . . ?
N4' C39 C40 N8 84.1(4) . . . . ?
N4' C39 C40 C46 -96.0(4) . . . . ?
C40 N8 C41 C42 -0.3(7) . . . . ?
N8 C41 C42 C44 0.0(8) . . . . ?
N8 C41 C42 C43 179.0(5) . . . . ?
C41 C42 C44 O8 -179.5(4) . . . . ?
C43 C42 C44 O8 1.5(8) . . . . ?
C41 C42 C44 C46 -2.3(7) . . . . ?
C43 C42 C44 C46 178.7(5) . . . . ?
C45 O8 C44 C42 -104.7(6) . . . . ?
C45 O8 C44 C46 78.0(6) . . . . ?
N8 C40 C46 C44 -5.1(6) . . . . ?
C39 C40 C46 C44 175.1(3) . . . . ?
N8 C40 C46 C47 171.3(4) . . . . ?
C39 C40 C46 C47 -8.6(5) . . . . ?
C42 C44 C46 C40 4.6(6) . . . . ?
O8 C44 C46 C40 -178.2(4) . . . . ?
C42 C44 C46 C47 -171.8(4) . . . . ?
O8 C44 C46 C47 5.4(6) . . . . ?
C30 N4' C48 C49 -147.4(3) . . . . ?
C39 N4' C48 C49 93.5(3) . . . . ?
Pd1' N4' C48 C49 -32.1(3) . . . . ?
C50 N1' C49 C55 1.9(5) . . . . ?
Pd1' N1' C49 C55 -175.9(3) . . . . ?
C50 N1' C49 C48 178.3(3) . . . . ?
Pd1' N1' C49 C48 0.5(4) . . . . ?
N4' C48 C49 N1' 21.4(4) . . . . ?
N4' C48 C49 C55 -162.2(3) . . . . ?
C49 N1' C50 C51 -1.1(5) . . . . ?
Pd1' N1' C50 C51 176.3(3) . . . . ?
N1' C50 C51 C53 0.0(6) . . . . ?
N1' C50 C51 C52 -178.3(4) . . . . ?
C54 O9 C53 C55 93.5(6) . . . . ?
C54 O9 C53 C51 -90.3(6) . . . . ?
C50 C51 C53 O9 -175.9(4) . . . . ?
C52 C51 C53 O9 2.5(6) . . . . ?
C50 C51 C53 C55 0.2(6) . . . . ?
C52 C51 C53 C55 178.6(4) . . . . ?
O9 C53 C55 C49 176.6(3) . . . . ?
C51 C53 C55 C49 0.5(6) . . . . ?
O9 C53 C55 C56 -2.0(6) . . . . ?
C51 C53 C55 C56 -178.2(4) . . . . ?
N1' C49 C55 C53 -1.6(5) . . . . ?
C48 C49 C55 C53 -177.8(3) . . . . ?
N1' C49 C55 C56 177.1(4) . . . . ?
C48 C49 C55 C56 0.9(6) . . . . ?
Pd1' O1' C57 O7 0.2(7) . . . . ?
Pd1' O1' C57 C58 -177.4(3) . . . . ?

_refine_diff_density_max         1.033
_refine_diff_density_min         -0.900
_refine_diff_density_rms         0.108



