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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_miyano_f
_database_code_depnum_ccdc_archive 'CCDC 2191409'
loop_
_audit_author_name
_audit_author_address
'Hiroaki Shimomoto'
;Ehime University
Japan
;
_audit_update_record             
;
2022-07-20 deposited with the CCDC.	2023-01-30 downloaded from the CCDC.
;
_audit_creation_date             2020-11-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C16 H20 Cl2 N2 O2 Pd'
_chemical_formula_sum            'C16 H20 Cl2 N2 O2 Pd'
_chemical_formula_weight         449.64
_chemical_melting_point          ?
_chemical_oxdiff_formula         Pd1Cl2O2N2C16H20
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'
Cl Cl 0.1484 0.1585 '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'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   8.5369(2)
_cell_length_b                   12.0251(2)
_cell_length_c                   17.0606(4)
_cell_angle_alpha                90
_cell_angle_beta                 96.799(2)
_cell_angle_gamma                90
_cell_volume                     1739.07(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    24829
_cell_measurement_temperature    100
_cell_measurement_theta_max      30.8960
_cell_measurement_theta_min      2.3800
_shelx_estimated_absorpt_T_max   0.922
_shelx_estimated_absorpt_T_min   0.789
_exptl_absorpt_coefficient_mu    1.384
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75676
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.717
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             904
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1111
_diffrn_reflns_av_unetI/netI     0.0445
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            33359
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.497
_diffrn_reflns_theta_min         2.077
_diffrn_ambient_temperature      100.0
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 7.111
_diffrn_detector_type            'Rigaku Saturn724+ area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -105.00  75.00   0.50    1.00    --  -15.00  45.00   0.00  360
  2  ω   -105.00  75.00   0.50    1.00    --  -15.00  45.00  90.00  360
  3  ω   -105.00  75.00   0.50    1.00    --  -15.00  45.00 180.00  360
  4  ω   -105.00  75.00   0.50    1.00    --  -15.00  45.00 270.00  360
;
_diffrn_measurement_device       .
_diffrn_measurement_device_type  'Rigaku Varimax with Saturn'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0287461000
_diffrn_orient_matrix_UB_12      0.0384297000
_diffrn_orient_matrix_UB_13      0.0264141000
_diffrn_orient_matrix_UB_21      -0.0234306000
_diffrn_orient_matrix_UB_22      -0.0447484000
_diffrn_orient_matrix_UB_23      0.0230730000
_diffrn_orient_matrix_UB_31      0.0749514000
_diffrn_orient_matrix_UB_32      0.0007826000
_diffrn_orient_matrix_UB_33      0.0229161000
_diffrn_radiation_collimation    0.3
_diffrn_radiation_monochromator  'multi-layer mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'rotating anode X-ray generator'
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_target            Mo
_diffrn_source_type              'MicroMax 007'
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4292
_reflns_number_total             4735
_reflns_odcompleteness_completeness 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrystalClear-SM Expert 2.1 b46 (Rigaku, 2016)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.359
_refine_diff_density_min         -1.275
_refine_diff_density_rms         0.165
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     212
_refine_ls_number_reflns         4735
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0418
_refine_ls_R_factor_gt           0.0376
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0469P)²+1.6871P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0874
_refine_ls_wR_factor_ref         0.0913
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C14(H14A,H14B)
2.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C5(H5), C7(H7), C4(H4)
2.c Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C16(H16A,H16B,H16C), C15(H15A,H15B,H15C), C12(H12A,H12B,
 H12C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.49396(2) 0.68711(2) 0.68649(2) 0.01402(7) Uani 1 1 d . . . . .
Cl1 Cl 0.22032(7) 0.57489(5) 0.55840(4) 0.02199(13) Uani 1 1 d . . . . .
Cl2 Cl 0.51841(8) 0.42753(4) 0.62368(3) 0.02153(13) Uani 1 1 d . . . . .
O1 O 0.3123(2) 0.80142(14) 0.51006(11) 0.0219(4) Uani 1 1 d . . . . .
O2 O 0.8202(2) 0.54948(15) 0.62515(11) 0.0226(4) Uani 1 1 d . . . . .
N1 N 0.3696(3) 0.81850(16) 0.74015(13) 0.0200(4) Uani 1 1 d . . . . .
N2 N 0.6330(3) 0.68278(15) 0.80113(12) 0.0165(4) Uani 1 1 d . . . . .
C10 C 0.5416(3) 0.56884(18) 0.60407(13) 0.0168(4) Uani 1 1 d . . . . .
C6 C 0.8966(3) 0.8510(2) 0.51304(15) 0.0238(5) Uani 1 1 d . . . . .
H6 H 1.000479 0.876713 0.508775 0.029 Uiso 1 1 calc R . . . .
C11 C 0.4236(4) 0.9289(2) 0.71704(17) 0.0314(6) Uani 1 1 d . . . . .
H11A H 0.536705 0.936717 0.734407 0.047 Uiso 1 1 calc GR . . . .
H11B H 0.365428 0.986822 0.741849 0.047 Uiso 1 1 calc GR . . . .
H11C H 0.404731 0.936665 0.659514 0.047 Uiso 1 1 calc GR . . . .
C13 C 0.4055(3) 0.8006(2) 0.82635(15) 0.0225(5) Uani 1 1 d . . . . .
H13A H 0.344179 0.736387 0.842542 0.027 Uiso 1 1 calc R . . . .
H13B H 0.374506 0.867135 0.854993 0.027 Uiso 1 1 calc R . . . .
C16 C 0.8034(3) 0.6910(2) 0.79396(16) 0.0237(5) Uani 1 1 d . . . . .
H16A H 0.835387 0.628089 0.762935 0.035 Uiso 1 1 calc GR . . . .
H16B H 0.863149 0.689440 0.846669 0.035 Uiso 1 1 calc GR . . . .
H16C H 0.824730 0.760752 0.767529 0.035 Uiso 1 1 calc GR . . . .
C15 C 0.6025(4) 0.5762(2) 0.83976(15) 0.0253(5) Uani 1 1 d . . . . .
H15A H 0.490972 0.572031 0.847997 0.038 Uiso 1 1 calc GR . . . .
H15B H 0.668212 0.571501 0.890797 0.038 Uiso 1 1 calc GR . . . .
H15C H 0.628101 0.514342 0.806089 0.038 Uiso 1 1 calc GR . . . .
C12 C 0.1978(4) 0.8093(3) 0.71549(18) 0.0312(7) Uani 1 1 d . . . . .
H12A H 0.176676 0.819428 0.658214 0.047 Uiso 1 1 calc GR . . . .
H12B H 0.142218 0.866748 0.742158 0.047 Uiso 1 1 calc GR . . . .
H12C H 0.160917 0.735710 0.729777 0.047 Uiso 1 1 calc GR . . . .
C1 C 0.4073(3) 0.63476(19) 0.57383(13) 0.0166(4) Uani 1 1 d . . . . .
C9 C 0.7041(3) 0.60398(19) 0.59826(13) 0.0171(4) Uani 1 1 d . . . . .
C8 C 0.7221(3) 0.7137(2) 0.55850(13) 0.0172(4) Uani 1 1 d . . . . .
C5 C 0.7674(3) 0.9135(2) 0.48129(15) 0.0227(5) Uani 1 1 d . . . . .
H5 H 0.783024 0.981422 0.454893 0.027 Uiso 1 1 calc R . . . .
C3 C 0.5914(3) 0.77727(19) 0.52787(13) 0.0164(4) Uani 1 1 d . . . . .
C7 C 0.8742(3) 0.7509(2) 0.55101(14) 0.0202(5) Uani 1 1 d . . . . .
H7 H 0.962779 0.707851 0.571883 0.024 Uiso 1 1 calc R . . . .
C4 C 0.6151(3) 0.8766(2) 0.48817(14) 0.0199(5) Uani 1 1 d . . . . .
H4 H 0.526941 0.918891 0.465839 0.024 Uiso 1 1 calc R . . . .
C14 C 0.5811(3) 0.7786(2) 0.84753(14) 0.0206(5) Uani 1 1 d . . . . .
H14A H 0.641640 0.845803 0.836399 0.025 Uiso 1 1 calc R . . . .
H14B H 0.602999 0.762081 0.904630 0.025 Uiso 1 1 calc R . . . .
C2 C 0.4256(3) 0.74171(19) 0.53497(13) 0.0168(4) 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 2.166(2) . ?
Pd1 N2 2.165(2) . ?
Pd1 C10 2.074(2) . ?
Pd1 C1 2.074(2) . ?
Cl1 C1 1.743(2) . ?
Cl2 C10 1.748(2) . ?
O1 C2 1.239(3) . ?
O2 C9 1.231(3) . ?
N1 C11 1.475(3) . ?
N1 C13 1.482(3) . ?
N1 C12 1.481(4) . ?
N2 C16 1.478(4) . ?
N2 C15 1.479(3) . ?
N2 C14 1.494(3) . ?
C10 C1 1.438(3) . ?
C10 C9 1.464(4) . ?
C6 H6 0.9500 . ?
C6 C5 1.391(4) . ?
C6 C7 1.390(4) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.523(4) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C1 C2 1.464(3) . ?
C9 C8 1.500(3) . ?
C8 C3 1.401(3) . ?
C8 C7 1.394(4) . ?
C5 H5 0.9500 . ?
C5 C4 1.392(4) . ?
C3 C4 1.399(3) . ?
C3 C2 1.497(3) . ?
C7 H7 0.9500 . ?
C4 H4 0.9500 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?

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 83.08(8) . . ?
C10 Pd1 N1 158.77(9) . . ?
C10 Pd1 N2 117.74(8) . . ?
C1 Pd1 N1 118.31(9) . . ?
C1 Pd1 N2 158.00(8) . . ?
C1 Pd1 C10 40.58(9) . . ?
C11 N1 Pd1 111.05(17) . . ?
C11 N1 C13 111.2(2) . . ?
C11 N1 C12 108.8(2) . . ?
C13 N1 Pd1 105.02(15) . . ?
C12 N1 Pd1 110.12(16) . . ?
C12 N1 C13 110.6(2) . . ?
C16 N2 Pd1 111.31(16) . . ?
C16 N2 C15 108.8(2) . . ?
C16 N2 C14 110.43(19) . . ?
C15 N2 Pd1 108.48(16) . . ?
C15 N2 C14 110.69(19) . . ?
C14 N2 Pd1 107.16(15) . . ?
Cl2 C10 Pd1 120.07(12) . . ?
C1 C10 Pd1 69.71(12) . . ?
C1 C10 Cl2 120.05(18) . . ?
C1 C10 C9 122.5(2) . . ?
C9 C10 Pd1 96.40(14) . . ?
C9 C10 Cl2 115.05(17) . . ?
C5 C6 H6 119.9 . . ?
C7 C6 H6 119.9 . . ?
C7 C6 C5 120.2(2) . . ?
N1 C11 H11A 109.5 . . ?
N1 C11 H11B 109.5 . . ?
N1 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N1 C13 H13A 109.7 . . ?
N1 C13 H13B 109.7 . . ?
N1 C13 C14 110.0(2) . . ?
H13A C13 H13B 108.2 . . ?
C14 C13 H13A 109.7 . . ?
C14 C13 H13B 109.7 . . ?
N2 C16 H16A 109.5 . . ?
N2 C16 H16B 109.5 . . ?
N2 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N2 C15 H15A 109.5 . . ?
N2 C15 H15B 109.5 . . ?
N2 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N1 C12 H12A 109.5 . . ?
N1 C12 H12B 109.5 . . ?
N1 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Cl1 C1 Pd1 119.02(12) . . ?
C10 C1 Pd1 69.71(13) . . ?
C10 C1 Cl1 120.24(18) . . ?
C10 C1 C2 121.6(2) . . ?
C2 C1 Pd1 96.18(14) . . ?
C2 C1 Cl1 116.07(17) . . ?
O2 C9 C10 123.3(2) . . ?
O2 C9 C8 121.1(2) . . ?
C10 C9 C8 115.7(2) . . ?
C3 C8 C9 121.9(2) . . ?
C7 C8 C9 118.1(2) . . ?
C7 C8 C3 120.0(2) . . ?
C6 C5 H5 120.0 . . ?
C6 C5 C4 120.0(2) . . ?
C4 C5 H5 120.0 . . ?
C8 C3 C2 122.2(2) . . ?
C4 C3 C8 119.5(2) . . ?
C4 C3 C2 118.4(2) . . ?
C6 C7 C8 120.1(2) . . ?
C6 C7 H7 120.0 . . ?
C8 C7 H7 120.0 . . ?
C5 C4 C3 120.2(2) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
N2 C14 C13 110.7(2) . . ?
N2 C14 H14A 109.5 . . ?
N2 C14 H14B 109.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 108.1 . . ?
O1 C2 C1 123.0(2) . . ?
O1 C2 C3 120.9(2) . . ?
C1 C2 C3 116.1(2) . . ?

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 N1 C13 C14 45.7(2) . . . . ?
Pd1 N2 C14 C13 33.9(2) . . . . ?
Pd1 C10 C1 Cl1 -112.53(16) . . . . ?
Pd1 C10 C1 C2 84.7(2) . . . . ?
Pd1 C10 C9 O2 108.6(2) . . . . ?
Pd1 C10 C9 C8 -70.0(2) . . . . ?
Pd1 C1 C2 O1 -108.3(2) . . . . ?
Pd1 C1 C2 C3 70.6(2) . . . . ?
Cl1 C1 C2 O1 18.3(3) . . . . ?
Cl1 C1 C2 C3 -162.75(16) . . . . ?
Cl2 C10 C1 Pd1 113.79(16) . . . . ?
Cl2 C10 C1 Cl1 1.3(3) . . . . ?
Cl2 C10 C1 C2 -161.53(17) . . . . ?
Cl2 C10 C9 O2 -18.9(3) . . . . ?
Cl2 C10 C9 C8 162.46(16) . . . . ?
O2 C9 C8 C3 -179.7(2) . . . . ?
O2 C9 C8 C7 1.7(3) . . . . ?
N1 C13 C14 N2 -55.7(3) . . . . ?
C10 C1 C2 O1 -178.2(2) . . . . ?
C10 C1 C2 C3 0.7(3) . . . . ?
C10 C9 C8 C3 -1.0(3) . . . . ?
C10 C9 C8 C7 -179.7(2) . . . . ?
C6 C5 C4 C3 0.8(4) . . . . ?
C11 N1 C13 C14 -74.5(3) . . . . ?
C16 N2 C14 C13 155.3(2) . . . . ?
C15 N2 C14 C13 -84.2(3) . . . . ?
C12 N1 C13 C14 164.5(2) . . . . ?
C1 C10 C9 O2 178.6(2) . . . . ?
C1 C10 C9 C8 0.0(3) . . . . ?
C9 C10 C1 Pd1 -84.6(2) . . . . ?
C9 C10 C1 Cl1 162.91(17) . . . . ?
C9 C10 C1 C2 0.1(3) . . . . ?
C9 C8 C3 C4 -177.1(2) . . . . ?
C9 C8 C3 C2 1.9(3) . . . . ?
C9 C8 C7 C6 178.6(2) . . . . ?
C8 C3 C4 C5 -1.9(3) . . . . ?
C8 C3 C2 O1 177.2(2) . . . . ?
C8 C3 C2 C1 -1.7(3) . . . . ?
C5 C6 C7 C8 -1.0(4) . . . . ?
C3 C8 C7 C6 -0.1(4) . . . . ?
C7 C6 C5 C4 0.7(4) . . . . ?
C7 C8 C3 C4 1.6(3) . . . . ?
C7 C8 C3 C2 -179.4(2) . . . . ?
C4 C3 C2 O1 -3.8(3) . . . . ?
C4 C3 C2 C1 177.3(2) . . . . ?
C2 C3 C4 C5 179.0(2) . . . . ?

_olex2_exptl_crystal_mounting_method loop
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.707
_oxdiff_exptl_absorpt_empirical_full_min 0.751
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
####################################################################### 
# 
# 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_miyanog29_autored
_database_code_depnum_ccdc_archive 'CCDC 2191416'
loop_
_audit_author_name
_audit_author_address
'Hiroaki Shimomoto'
;Ehime University
Japan
;
_audit_update_record             
;
2022-07-20 deposited with the CCDC.	2023-01-30 downloaded from the CCDC.
;
_audit_creation_date             2021-09-29
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6396)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C17 H22 Cl2 N2 O2 Pd'
_chemical_formula_sum            'C17 H22 Cl2 N2 O2 Pd'
_chemical_formula_weight         463.66
_chemical_melting_point          ?
_chemical_oxdiff_formula         ' Pd1Cl2O2N2C16H20'
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'
Cl Cl 0.1484 0.1585 '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'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   16.7813(9)
_cell_length_b                   8.4205(3)
_cell_length_c                   26.3272(13)
_cell_angle_alpha                90
_cell_angle_beta                 103.427(5)
_cell_angle_gamma                90
_cell_volume                     3618.5(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    13150
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      31.2620
_cell_measurement_theta_min      2.4590
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.333
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91594
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.702
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1872
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0735
_diffrn_reflns_av_unetI/netI     0.0486
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            29956
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.000
_diffrn_reflns_theta_min         1.590
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -110.00  70.00   0.50    8.00    --  -20.00  45.00   0.00  360
  2  ω   -110.00  70.00   0.50    8.00    --  -20.00  45.00  90.00  360
  3  ω   -110.00  70.00   0.50    8.00    --  -20.00  45.00 180.00  360
  4  ω   -110.00  70.00   0.50    8.00    --  -20.00  45.00 270.00  360
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0041271000
_diffrn_orient_matrix_UB_12      -0.0679939000
_diffrn_orient_matrix_UB_13      -0.0151046000
_diffrn_orient_matrix_UB_21      0.0424233000
_diffrn_orient_matrix_UB_22      0.0159973000
_diffrn_orient_matrix_UB_23      0.0034510000
_diffrn_orient_matrix_UB_31      0.0084856000
_diffrn_orient_matrix_UB_32      -0.0470801000
_diffrn_orient_matrix_UB_33      0.0229518000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3406
_reflns_number_total             4380
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.410
_refine_diff_density_min         -0.411
_refine_diff_density_rms         0.131
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     221
_refine_ls_number_reflns         4380
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0675
_refine_ls_R_factor_gt           0.0453
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0478P)²+6.0815P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0926
_refine_ls_wR_factor_ref         0.0990
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C12(H12A,H12B), C13(H13A,H13B)
2.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C7(H7), C6(H6), C5(H5)
2.c Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C17(H17A,H17B,
 H17C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.28935(2) 0.57718(3) 0.35110(2) 0.02024(10) Uani 1 1 d . . . . .
Cl1 Cl 0.44538(6) 0.53606(12) 0.29409(4) 0.0317(2) Uani 1 1 d . . . . .
Cl2 Cl 0.44034(7) 0.83552(11) 0.36793(4) 0.0336(2) Uani 1 1 d . . . . .
O1 O 0.41451(18) 0.2347(3) 0.34283(11) 0.0325(7) Uani 1 1 d . . . . .
O2 O 0.4046(2) 0.7425(3) 0.46923(11) 0.0412(8) Uani 1 1 d . . . . .
N1 N 0.1997(2) 0.4261(4) 0.29986(13) 0.0244(7) Uani 1 1 d . . . . .
N2 N 0.1998(2) 0.7238(4) 0.37726(14) 0.0290(8) Uani 1 1 d . . . . .
C1 C 0.4092(2) 0.5147(5) 0.35130(15) 0.0243(8) Uani 1 1 d . . . . .
C14 C 0.2357(3) 0.3739(5) 0.25617(16) 0.0304(9) Uani 1 1 d . . . . .
H14A H 0.243182 0.464329 0.235571 0.046 Uiso 1 1 calc R U . . .
H14B H 0.199426 0.299530 0.234705 0.046 Uiso 1 1 calc R U . . .
H14C H 0.287639 0.324070 0.269964 0.046 Uiso 1 1 calc R U . . .
C9 C 0.4047(3) 0.6294(5) 0.43966(17) 0.0331(10) Uani 1 1 d . . . . .
C10 C 0.4073(2) 0.6487(4) 0.38497(15) 0.0254(8) Uani 1 1 d . . . . .
C2 C 0.4101(2) 0.3507(4) 0.37046(15) 0.0248(8) Uani 1 1 d . . . . .
C15 C 0.1866(3) 0.2823(5) 0.32941(18) 0.0372(11) Uani 1 1 d . . . . .
H15A H 0.238263 0.231003 0.343072 0.056 Uiso 1 1 calc R U . . .
H15B H 0.150664 0.210572 0.306584 0.056 Uiso 1 1 calc R U . . .
H15C H 0.162530 0.312154 0.357696 0.056 Uiso 1 1 calc R U . . .
C16 C 0.2348(3) 0.8846(4) 0.39003(18) 0.0337(10) Uani 1 1 d . . . . .
H16A H 0.284790 0.876600 0.416428 0.051 Uiso 1 1 calc R U . . .
H16B H 0.196347 0.949159 0.402703 0.051 Uiso 1 1 calc R U . . .
H16C H 0.245749 0.932242 0.359238 0.051 Uiso 1 1 calc R U . . .
C3 C 0.4026(3) 0.3312(4) 0.42527(16) 0.0283(9) Uani 1 1 d . . . . .
C4 C 0.4001(3) 0.1784(5) 0.44538(17) 0.0358(10) Uani 1 1 d . . . . .
H4 H 0.402733 0.091186 0.424126 0.043 Uiso 1 1 calc R U . . .
C8 C 0.3987(3) 0.4623(5) 0.45779(16) 0.0324(10) Uani 1 1 d . . . . .
C11 C 0.1199(3) 0.5036(5) 0.27675(18) 0.0362(10) Uani 1 1 d . . . . .
H11A H 0.082353 0.423718 0.258489 0.043 Uiso 1 1 calc R U . . .
H11B H 0.128212 0.580803 0.251112 0.043 Uiso 1 1 calc R U . . .
C12 C 0.0805(3) 0.5863(5) 0.3156(2) 0.0448(13) Uani 1 1 d . . . . .
H12A H 0.080361 0.513967 0.344260 0.054 Uiso 1 1 calc R U . . .
H12B H 0.023829 0.608914 0.298730 0.054 Uiso 1 1 calc R U . . .
C13 C 0.1219(3) 0.7418(5) 0.3382(2) 0.0395(11) Uani 1 1 d . . . . .
H13A H 0.131795 0.805548 0.309554 0.047 Uiso 1 1 calc R U . . .
H13B H 0.084052 0.800194 0.353967 0.047 Uiso 1 1 calc R U . . .
C7 C 0.3925(4) 0.4364(5) 0.50898(18) 0.0467(13) Uani 1 1 d . . . . .
H7 H 0.391074 0.522534 0.530860 0.056 Uiso 1 1 calc R U . . .
C6 C 0.3886(4) 0.2839(6) 0.5275(2) 0.0555(15) Uani 1 1 d . . . . .
H6 H 0.382224 0.267853 0.561327 0.067 Uiso 1 1 calc R U . . .
C5 C 0.3940(4) 0.1542(5) 0.49582(19) 0.0500(14) Uani 1 1 d . . . . .
H5 H 0.393535 0.051525 0.508767 0.060 Uiso 1 1 calc R U . . .
C17 C 0.1851(4) 0.6529(5) 0.4260(2) 0.0531(15) Uani 1 1 d . . . . .
H17A H 0.163491 0.547510 0.418839 0.080 Uiso 1 1 calc R U . . .
H17B H 0.146442 0.716976 0.438588 0.080 Uiso 1 1 calc R U . . .
H17C H 0.235709 0.648286 0.451935 0.080 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 N1 2.182(3) . ?
Pd1 N2 2.177(3) . ?
Pd1 C1 2.078(4) . ?
Pd1 C10 2.064(4) . ?
Cl1 C1 1.759(4) . ?
Cl2 C10 1.760(4) . ?
O1 C2 1.230(5) . ?
O2 C9 1.230(5) . ?
N1 C14 1.484(5) . ?
N1 C15 1.483(5) . ?
N1 C11 1.487(5) . ?
N2 C16 1.483(5) . ?
N2 C13 1.472(6) . ?
N2 C17 1.486(5) . ?
C1 C10 1.440(5) . ?
C1 C2 1.470(5) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C9 C10 1.460(6) . ?
C9 C8 1.497(6) . ?
C2 C3 1.486(6) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C3 C4 1.395(5) . ?
C3 C8 1.408(6) . ?
C4 H4 0.9300 . ?
C4 C5 1.371(6) . ?
C8 C7 1.393(6) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.511(6) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.536(6) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C7 H7 0.9300 . ?
C7 C6 1.381(6) . ?
C6 H6 0.9300 . ?
C6 C5 1.391(7) . ?
C5 H5 0.9300 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Pd1 N1 95.67(13) . . ?
C1 Pd1 N1 112.46(14) . . ?
C1 Pd1 N2 151.87(15) . . ?
C10 Pd1 N1 153.15(14) . . ?
C10 Pd1 N2 111.18(14) . . ?
C10 Pd1 C1 40.69(15) . . ?
C14 N1 Pd1 107.8(2) . . ?
C14 N1 C11 107.6(3) . . ?
C15 N1 Pd1 108.5(3) . . ?
C15 N1 C14 107.5(3) . . ?
C15 N1 C11 110.2(3) . . ?
C11 N1 Pd1 115.0(2) . . ?
C16 N2 Pd1 108.9(2) . . ?
C16 N2 C17 107.9(3) . . ?
C13 N2 Pd1 113.8(2) . . ?
C13 N2 C16 107.8(3) . . ?
C13 N2 C17 110.3(4) . . ?
C17 N2 Pd1 108.1(3) . . ?
Cl1 C1 Pd1 119.9(2) . . ?
C10 C1 Pd1 69.1(2) . . ?
C10 C1 Cl1 120.6(3) . . ?
C10 C1 C2 121.7(3) . . ?
C2 C1 Pd1 99.8(2) . . ?
C2 C1 Cl1 114.3(3) . . ?
N1 C14 H14A 109.5 . . ?
N1 C14 H14B 109.5 . . ?
N1 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O2 C9 C10 122.8(4) . . ?
O2 C9 C8 121.1(4) . . ?
C10 C9 C8 116.1(4) . . ?
Cl2 C10 Pd1 118.6(2) . . ?
C1 C10 Pd1 70.2(2) . . ?
C1 C10 Cl2 119.4(3) . . ?
C1 C10 C9 122.0(3) . . ?
C9 C10 Pd1 98.5(3) . . ?
C9 C10 Cl2 115.8(3) . . ?
O1 C2 C1 122.7(4) . . ?
O1 C2 C3 121.1(3) . . ?
C1 C2 C3 116.2(3) . . ?
N1 C15 H15A 109.5 . . ?
N1 C15 H15B 109.5 . . ?
N1 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N2 C16 H16A 109.5 . . ?
N2 C16 H16B 109.5 . . ?
N2 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C4 C3 C2 119.1(4) . . ?
C4 C3 C8 118.9(4) . . ?
C8 C3 C2 122.0(3) . . ?
C3 C4 H4 119.3 . . ?
C5 C4 C3 121.3(4) . . ?
C5 C4 H4 119.3 . . ?
C3 C8 C9 121.8(4) . . ?
C7 C8 C9 118.8(4) . . ?
C7 C8 C3 119.3(4) . . ?
N1 C11 H11A 108.6 . . ?
N1 C11 H11B 108.6 . . ?
N1 C11 C12 114.8(4) . . ?
H11A C11 H11B 107.5 . . ?
C12 C11 H11A 108.6 . . ?
C12 C11 H11B 108.6 . . ?
C11 C12 H12A 108.5 . . ?
C11 C12 H12B 108.5 . . ?
C11 C12 C13 115.1(4) . . ?
H12A C12 H12B 107.5 . . ?
C13 C12 H12A 108.5 . . ?
C13 C12 H12B 108.5 . . ?
N2 C13 C12 115.6(4) . . ?
N2 C13 H13A 108.4 . . ?
N2 C13 H13B 108.4 . . ?
C12 C13 H13A 108.4 . . ?
C12 C13 H13B 108.4 . . ?
H13A C13 H13B 107.5 . . ?
C8 C7 H7 119.7 . . ?
C6 C7 C8 120.6(4) . . ?
C6 C7 H7 119.7 . . ?
C7 C6 H6 119.9 . . ?
C7 C6 C5 120.2(4) . . ?
C5 C6 H6 119.9 . . ?
C4 C5 C6 119.7(4) . . ?
C4 C5 H5 120.2 . . ?
C6 C5 H5 120.2 . . ?
N2 C17 H17A 109.5 . . ?
N2 C17 H17B 109.5 . . ?
N2 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 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 N1 C11 C12 -51.0(4) . . . . ?
Pd1 N2 C13 C12 53.1(4) . . . . ?
Pd1 C1 C10 Cl2 -112.4(3) . . . . ?
Pd1 C1 C10 C9 87.7(4) . . . . ?
Pd1 C1 C2 O1 111.1(4) . . . . ?
Pd1 C1 C2 C3 -67.0(4) . . . . ?
Cl1 C1 C10 Pd1 113.2(3) . . . . ?
Cl1 C1 C10 Cl2 0.8(5) . . . . ?
Cl1 C1 C10 C9 -159.1(3) . . . . ?
Cl1 C1 C2 O1 -18.2(5) . . . . ?
Cl1 C1 C2 C3 163.6(3) . . . . ?
O1 C2 C3 C4 -0.3(6) . . . . ?
O1 C2 C3 C8 179.0(4) . . . . ?
O2 C9 C10 Pd1 -109.5(4) . . . . ?
O2 C9 C10 Cl2 18.0(6) . . . . ?
O2 C9 C10 C1 178.6(4) . . . . ?
O2 C9 C8 C3 -176.9(4) . . . . ?
O2 C9 C8 C7 0.3(7) . . . . ?
N1 C11 C12 C13 72.6(5) . . . . ?
C1 C2 C3 C4 177.8(4) . . . . ?
C1 C2 C3 C8 -2.8(6) . . . . ?
C14 N1 C11 C12 -171.2(4) . . . . ?
C9 C8 C7 C6 -178.6(5) . . . . ?
C10 C1 C2 O1 -177.4(4) . . . . ?
C10 C1 C2 C3 4.4(6) . . . . ?
C10 C9 C8 C3 5.4(6) . . . . ?
C10 C9 C8 C7 -177.4(5) . . . . ?
C2 C1 C10 Pd1 -88.8(3) . . . . ?
C2 C1 C10 Cl2 158.8(3) . . . . ?
C2 C1 C10 C9 -1.1(6) . . . . ?
C2 C3 C4 C5 179.4(5) . . . . ?
C2 C3 C8 C9 -2.1(7) . . . . ?
C2 C3 C8 C7 -179.3(5) . . . . ?
C15 N1 C11 C12 71.9(4) . . . . ?
C16 N2 C13 C12 173.9(4) . . . . ?
C3 C4 C5 C6 1.2(8) . . . . ?
C3 C8 C7 C6 -1.3(8) . . . . ?
C4 C3 C8 C9 177.2(4) . . . . ?
C4 C3 C8 C7 0.0(7) . . . . ?
C8 C9 C10 Pd1 68.1(4) . . . . ?
C8 C9 C10 Cl2 -164.4(3) . . . . ?
C8 C9 C10 C1 -3.8(6) . . . . ?
C8 C3 C4 C5 0.0(7) . . . . ?
C8 C7 C6 C5 2.6(9) . . . . ?
C11 C12 C13 N2 -74.8(6) . . . . ?
C7 C6 C5 C4 -2.5(9) . . . . ?
C17 N2 C13 C12 -68.6(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.117
_oxdiff_exptl_absorpt_empirical_full_min 0.904
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
####################################################################### 
# 
# 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_shimomoto_autored
_database_code_depnum_ccdc_archive 'CCDC 2191419'
loop_
_audit_author_name
_audit_author_address
'Hiroaki Shimomoto'
;Ehime University
Japan
;
_audit_update_record             
;
2022-07-20 deposited with the CCDC.	2023-01-30 downloaded from the CCDC.
;
_audit_creation_date             2021-10-25
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C17 H22 Br2 N2 O2 Pd'
_chemical_formula_sum            'C17 H22 Br2 N2 O2 Pd'
_chemical_formula_weight         552.58
_chemical_melting_point          ?
_chemical_oxdiff_formula         Pd1Br2O2N2C17H22
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'
Br Br -0.2901 2.4595 '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'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_H-M_alt        'C 1 2/m 1'
_space_group_name_Hall           '-C 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'

_cell_length_a                   12.3508(5)
_cell_length_b                   14.1078(5)
_cell_length_c                   10.6617(5)
_cell_angle_alpha                90
_cell_angle_beta                 101.286(4)
_cell_angle_gamma                90
_cell_volume                     1821.80(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10294
_cell_measurement_temperature    100
_cell_measurement_theta_max      31.2980
_cell_measurement_theta_min      1.9100
_shelx_estimated_absorpt_T_max   0.899
_shelx_estimated_absorpt_T_min   0.854
_exptl_absorpt_coefficient_mu    5.417
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83656
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    2.015
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1080
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0780
_diffrn_reflns_av_unetI/netI     0.0433
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            15542
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.998
_diffrn_reflns_theta_min         1.948
_diffrn_ambient_temperature      100
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 7.111
_diffrn_detector_type            'Rigaku Saturn724+ area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -110.00  70.00   0.50    1.00    --  -20.00  45.00   0.00  360
  2  ω   -110.00  70.00   0.50    1.00    --  -20.00  45.00  90.00  360
  3  ω   -110.00  70.00   0.50    1.00    --  -20.00  45.00 180.00  360
  4  ω   -110.00  70.00   0.50    1.00    --  -20.00  45.00 270.00  360
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  'Rigaku Varimax with Saturn'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0051599000
_diffrn_orient_matrix_UB_12      0.0496104000
_diffrn_orient_matrix_UB_13      -0.0079831000
_diffrn_orient_matrix_UB_21      -0.0582388000
_diffrn_orient_matrix_UB_22      0.0047622000
_diffrn_orient_matrix_UB_23      -0.0104305000
_diffrn_orient_matrix_UB_31      0.0031730000
_diffrn_orient_matrix_UB_32      0.0066967000
_diffrn_orient_matrix_UB_33      0.0665551000
_diffrn_radiation_collimation    0.3
_diffrn_radiation_monochromator  'multi-layer mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'rotating anode X-ray generator'
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_target            Mo
_diffrn_source_type              'MicroMax 007'
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1924
_reflns_number_total             2293
_reflns_odcompleteness_completeness 94.53
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     31.07
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrystalClear-SM Expert 2.1 b46 (Rigaku, 2016)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.326
_refine_diff_density_min         -0.954
_refine_diff_density_rms         0.159
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     114
_refine_ls_number_reflns         2293
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0483
_refine_ls_R_factor_gt           0.0379
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0534P)²+1.6127P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0898
_refine_ls_wR_factor_ref         0.0942
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C9(H9A,H9B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C1(H1)
2.c Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C7(H7A,H7B,H7C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.32947(3) 0.500000 0.78041(4) 0.01396(13) Uani 1 2 d S T P . .
Br1 Br 0.15760(3) 0.37917(3) 0.94375(4) 0.02657(14) Uani 1 1 d . . . . .
O1 O 0.1407(2) 0.30741(19) 0.6720(3) 0.0246(6) Uani 1 1 d . . . . .
N1 N 0.4449(3) 0.6137(2) 0.7640(3) 0.0175(7) Uani 1 1 d . . . . .
C4 C 0.1496(3) 0.3941(3) 0.6760(4) 0.0199(8) Uani 1 1 d . . . . .
C5 C 0.1750(3) 0.4483(3) 0.7951(4) 0.0184(8) Uani 1 1 d . . . . .
C3 C 0.1412(3) 0.4504(2) 0.5541(4) 0.0163(7) Uani 1 1 d . . . . .
C2 C 0.1308(3) 0.4019(3) 0.4395(4) 0.0219(8) Uani 1 1 d . . . . .
H2 H 0.130281 0.336013 0.439476 0.026 Uiso 1 1 calc R U . . .
C6 C 0.4122(3) 0.7009(3) 0.8257(4) 0.0214(8) Uani 1 1 d . . . . .
H6A H 0.338606 0.718759 0.785221 0.032 Uiso 1 1 calc R U . . .
H6B H 0.462314 0.751324 0.816903 0.032 Uiso 1 1 calc R U . . .
H6C H 0.414432 0.688867 0.914819 0.032 Uiso 1 1 calc R U . . .
C8 C 0.5611(3) 0.5912(3) 0.8230(4) 0.0201(8) Uani 1 1 d . . . . .
H8A H 0.566871 0.587750 0.914990 0.024 Uiso 1 1 calc R U . . .
H8B H 0.607244 0.643309 0.805852 0.024 Uiso 1 1 calc R U . . .
C7 C 0.4356(3) 0.6355(3) 0.6261(4) 0.0234(9) Uani 1 1 d . . . . .
H7A H 0.450422 0.579279 0.581609 0.035 Uiso 1 1 calc R U . . .
H7B H 0.488078 0.683752 0.616214 0.035 Uiso 1 1 calc R U . . .
H7C H 0.362343 0.657533 0.591408 0.035 Uiso 1 1 calc R U . . .
C1 C 0.1210(3) 0.4504(3) 0.3247(4) 0.0223(8) Uani 1 1 d . . . . .
H1 H 0.114543 0.417235 0.248263 0.027 Uiso 1 1 calc R U . . .
C9 C 0.6071(4) 0.500000 0.7788(6) 0.0221(12) Uani 1 2 d S T P . .
H9A H 0.593315 0.499999 0.686070 0.026 Uiso 1 2 calc R U P . .
H9B H 0.686555 0.500000 0.808657 0.026 Uiso 1 2 calc R U P . .


_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 2.175(3) 6_565 ?
Pd1 N1 2.175(3) . ?
Pd1 C5 2.077(3) 6_565 ?
Pd1 C5 2.077(3) . ?
Br1 C5 1.908(4) . ?
O1 C4 1.228(4) . ?
N1 C6 1.488(5) . ?
N1 C8 1.484(5) . ?
N1 C7 1.484(5) . ?
C4 C5 1.463(6) . ?
C4 C3 1.509(5) . ?
C5 C5 1.460(7) 6_565 ?
C3 C3 1.399(7) 6_565 ?
C3 C2 1.384(5) . ?
C2 H2 0.9300 . ?
C2 C1 1.386(6) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.519(5) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C1 C1 1.399(8) 6_565 ?
C1 H1 0.9300 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?

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 N1 95.00(16) 6_565 . ?
C5 Pd1 N1 111.90(13) 6_565 . ?
C5 Pd1 N1 153.02(13) 6_565 6_565 ?
C5 Pd1 N1 111.90(13) . 6_565 ?
C5 Pd1 N1 153.02(13) . . ?
C5 Pd1 C5 41.1(2) . 6_565 ?
C6 N1 Pd1 109.6(2) . . ?
C8 N1 Pd1 113.8(2) . . ?
C8 N1 C6 108.3(3) . . ?
C8 N1 C7 110.2(3) . . ?
C7 N1 Pd1 107.9(2) . . ?
C7 N1 C6 106.9(3) . . ?
O1 C4 C5 123.6(4) . . ?
O1 C4 C3 120.3(4) . . ?
C5 C4 C3 116.1(3) . . ?
Br1 C5 Pd1 119.78(18) . . ?
C4 C5 Pd1 99.3(2) . . ?
C4 C5 Br1 114.5(3) . . ?
C5 C5 Pd1 69.43(10) 6_565 . ?
C5 C5 Br1 120.72(11) 6_565 . ?
C5 C5 C4 121.5(2) 6_565 . ?
C3 C3 C4 121.8(2) 6_565 . ?
C2 C3 C4 118.6(3) . . ?
C2 C3 C3 119.6(2) . 6_565 ?
C3 C2 H2 119.6 . . ?
C3 C2 C1 120.8(4) . . ?
C1 C2 H2 119.6 . . ?
N1 C6 H6A 109.5 . . ?
N1 C6 H6B 109.5 . . ?
N1 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N1 C8 H8A 108.3 . . ?
N1 C8 H8B 108.3 . . ?
N1 C8 C9 116.1(3) . . ?
H8A C8 H8B 107.4 . . ?
C9 C8 H8A 108.3 . . ?
C9 C8 H8B 108.3 . . ?
N1 C7 H7A 109.5 . . ?
N1 C7 H7B 109.5 . . ?
N1 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C2 C1 C1 119.6(2) . 6_565 ?
C2 C1 H1 120.2 . . ?
C1 C1 H1 120.2 6_565 . ?
C8 C9 C8 115.8(4) 6_565 . ?
C8 C9 H9A 108.3 6_565 . ?
C8 C9 H9A 108.3 . . ?
C8 C9 H9B 108.3 6_565 . ?
C8 C9 H9B 108.3 . . ?
H9A C9 H9B 107.4 . . ?

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 N1 C8 C9 53.8(4) . . . . ?
O1 C4 C5 Pd1 114.0(3) . . . . ?
O1 C4 C5 Br1 -14.9(5) . . . . ?
O1 C4 C5 C5 -174.4(3) . . . 6_565 ?
O1 C4 C3 C3 174.3(2) . . . 6_565 ?
O1 C4 C3 C2 -4.2(5) . . . . ?
N1 C8 C9 C8 -70.6(6) . . . 6_565 ?
C4 C3 C2 C1 179.0(3) . . . . ?
C5 C4 C3 C3 -9.2(4) . . . 6_565 ?
C5 C4 C3 C2 172.2(3) . . . . ?
C3 C4 C5 Pd1 -62.3(3) . . . . ?
C3 C4 C5 Br1 168.8(2) . . . . ?
C3 C4 C5 C5 9.2(4) . . . 6_565 ?
C3 C3 C2 C1 0.4(4) 6_565 . . . ?
C3 C2 C1 C1 -0.4(4) . . . 6_565 ?
C6 N1 C8 C9 175.9(3) . . . . ?
C7 N1 C8 C9 -67.5(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.104
_oxdiff_exptl_absorpt_empirical_full_min 0.766
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
####################################################################### 
# 
# 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_miyanoe16
_database_code_depnum_ccdc_archive 'CCDC 2191475'
loop_
_audit_author_name
_audit_author_address
'Hiroaki Shimomoto'
;Ehime University
Japan
;
_audit_update_record             
;
2022-07-20 deposited with the CCDC.	2023-01-30 downloaded from the CCDC.
;
_audit_creation_date             2022-01-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C49 H36 Cl2 O3 P2 Pd, 2(C4 H8 O)'
_chemical_formula_sum            'C57 H52 Cl2 O5 P2 Pd'
_chemical_formula_weight         1056.22
_chemical_melting_point          ?
_chemical_oxdiff_formula         C49H36Cl2O3P2Pd
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'
Cl Cl 0.1484 0.1585 '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'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   12.6300(5)
_cell_length_b                   13.0697(5)
_cell_length_c                   16.0599(6)
_cell_angle_alpha                67.524(4)
_cell_angle_beta                 81.219(4)
_cell_angle_gamma                78.077(4)
_cell_volume                     2388.82(18)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    27013
_cell_measurement_temperature    100
_cell_measurement_theta_max      31.1480
_cell_measurement_theta_min      1.8520
_shelx_estimated_absorpt_T_max   0.970
_shelx_estimated_absorpt_T_min   0.908
_exptl_absorpt_coefficient_mu    0.618
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83687
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.468
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0787
_diffrn_reflns_av_unetI/netI     0.0744
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            42039
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.998
_diffrn_reflns_theta_min         1.653
_diffrn_ambient_temperature      100.0
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 7.111
_diffrn_detector_type            'Rigaku Saturn724+ area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -110.00  70.00   0.50    1.00    --  -20.00  45.00   0.00  360
  2  ω   -110.00  70.00   0.50    1.00    --  -20.00  45.00  90.00  360
  3  ω   -110.00  70.00   0.50    1.00    --  -20.00  45.00 180.00  360
  4  ω   -110.00  70.00   0.50    1.00    --  -20.00  45.00 270.00  360
;
_diffrn_measurement_device       .
_diffrn_measurement_device_type  'Rigaku Varimax with Saturn'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0211269000
_diffrn_orient_matrix_UB_12      -0.0265065000
_diffrn_orient_matrix_UB_13      -0.0235289000
_diffrn_orient_matrix_UB_21      -0.0527979000
_diffrn_orient_matrix_UB_22      0.0122170000
_diffrn_orient_matrix_UB_23      0.0199970000
_diffrn_orient_matrix_UB_31      -0.0090929000
_diffrn_orient_matrix_UB_32      0.0518734000
_diffrn_orient_matrix_UB_33      -0.0366892000
_diffrn_radiation_collimation    0.3
_diffrn_radiation_monochromator  'multi-layer mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'rotating anode X-ray generator'
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_target            Mo
_diffrn_source_type              'MicroMax 007'
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10367
_reflns_number_total             12635
_reflns_odcompleteness_completeness 89.88
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     30.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrystalClear-SM Expert 2.1 b46 (Rigaku, 2016)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.112
_refine_diff_density_min         -1.015
_refine_diff_density_rms         0.124
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     606
_refine_ls_number_reflns         12635
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0601
_refine_ls_R_factor_gt           0.0443
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0389P)²+0.7741P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0921
_refine_ls_wR_factor_ref         0.0996
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H2(0.016) H46(0.021) H14A(0.025) H14B(0.025) H14C(0.025)
 H21(0.017) H24(0.022) H4(0.015) H3(0.017) H23(0.017) H8(0.015) H9(0.017)
 H27(0.017) H10(0.015) H25(0.024) H36(0.024) H20(0.022) H15A(0.024) H15B(0.024)
 H15C(0.024) H30(0.021) H35(0.023) H34(0.017) H29(0.023) H18(0.022) H28(0.018)
 H26(0.023) H43(0.022) H37(0.025) H17(0.018) H32(0.019) H45(0.027) H38(0.019)
 H19(0.024) H44(0.029) H31(0.022) H50A(0.031) H50B(0.031) H53A(0.031)
 H53B(0.031) H55A(0.036) H55B(0.036) H52A(0.031) H52B(0.031) H54A(0.032)
 H54B(0.032) H51A(0.032) H51B(0.032) H57A(0.039) H57B(0.039) H56A(0.051)
 H56B(0.051)
 Fixed X: H2(1.077843) H46(0.470704) H14A(1.056889) H14B(0.991269)
 H14C(1.086279) H21(0.964651) H24(0.581645) H4(1.131628) H3(1.186145)
 H23(0.712922) H8(0.934237) H9(0.830132) H27(0.836168) H10(0.731513)
 H25(0.576398) H36(0.271205) H20(1.093321) H15A(0.879389) H15B(0.797023)
 H15C(0.815555) H30(0.736885) H35(0.324041) H34(0.509081) H29(0.848658)
 H18(1.126042) H28(0.835863) H26(0.705799) H43(0.268237) H37(0.40005)
 H17(0.997742) H32(0.599904) H45(0.290119) H38(0.58482) H19(1.176737)
 H44(0.189732) H31(0.613408) H50A(0.813066) H50B(0.700013) H53A(0.919785)
 H53B(0.964962) H55A(0.372351) H55B(0.308041) H52A(0.88048) H52B(0.979914)
 H54A(0.426307) H54B(0.421278) H51A(0.866103) H51B(0.769855) H57A(0.620138)
 H57B(0.592831) H56A(0.444156) H56B(0.444568)
 Fixed Y: H2(0.54907) H46(0.527597) H14A(0.193095) H14B(0.210312)
 H14C(0.28129) H21(0.666131) H24(0.755395) H4(0.291797) H3(0.38603)
 H23(0.80442) H8(0.347969) H9(0.480372) H27(0.474222) H10(0.644416)
 H25(0.565962) H36(0.718894) H20(0.746786) H15A(0.231276) H15B(0.34511)
 H15C(0.249331) H30(1.082181) H35(0.892659) H34(0.904611) H29(1.064109)
 H18(0.951595) H28(0.924615) H26(0.425587) H43(0.885517) H37(0.55527)
 H17(0.871118) H32(0.8169) H45(0.54668) H38(0.565735) H19(0.88702)
 H44(0.724227) H31(0.957306) H50A(0.823459) H50B(0.90848) H53A(0.997357)
 H53B(0.889447) H55A(0.645121) H55B(0.756054) H52A(1.111291) H52B(1.02522)
 H54A(0.60672) H54B(0.737245) H51A(0.951147) H51B(1.048082) H57A(0.774868)
 H57B(0.66393) H56A(0.861425) H56B(0.78589)
 Fixed Z: H2(0.073229) H46(0.210247) H14A(0.444662) H14B(0.533063)
 H14C(0.480907) H21(-0.067219) H24(-0.077795) H4(0.31153) H3(0.159771) H23(-
 0.017708) H8(0.586062) H9(0.643631) H27(0.102634) H10(0.547975) H25(-0.047112)
 H36(0.385599) H20(-0.182059) H15A(0.376365) H15B(0.36766) H15C(0.465029)
 H30(0.484437) H35(0.35019) H34(0.339117) H29(0.359421) H18(-0.054617)
 H28(0.30524) H26(0.041215) H43(0.079471) H37(0.418688) H17(0.061536)
 H32(0.505427) H45(0.181724) H38(0.414543) H19(-0.174768) H44(0.115684)
 H31(0.559091) H50A(0.806847) H50B(0.787637) H53A(0.588526) H53B(0.672849)
 H55A(0.780736) H55B(0.709098) H52A(0.671583) H52B(0.72567) H54A(0.652086)
 H54B(0.589482) H51A(0.846739) H51B(0.797632) H57A(0.694646) H57B(0.777743)
 H56A(0.692535) H56B(0.798933)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.78835(2) 0.76779(2) 0.20977(2) 0.00855(5) Uani 1 1 d . . . . .
Cl1 Cl 0.96483(4) 0.76674(5) 0.24961(4) 0.01342(12) Uani 1 1 d . . . . .
P2 P 0.70970(5) 0.74910(5) 0.35451(4) 0.00964(12) Uani 1 1 d . . . . .
P1 P 0.87550(5) 0.68943(5) 0.10470(4) 0.00944(12) Uani 1 1 d . . . . .
Cl2 Cl 0.62439(5) 1.00796(5) 0.12385(4) 0.01801(13) Uani 1 1 d . . . . .
O1 O 0.83960(12) 0.54894(13) 0.30711(11) 0.0096(3) Uani 1 1 d . . . . .
O3 O 0.40959(14) 0.99984(14) 0.08361(12) 0.0186(4) Uani 1 1 d . . . . .
O2 O 0.64268(13) 0.58656(14) 0.22267(12) 0.0152(4) Uani 1 1 d . . . . .
O4 O 0.80206(15) 0.92267(16) 0.67564(13) 0.0237(4) Uani 1 1 d . . . . .
O5 O 0.55582(16) 0.67138(17) 0.65776(14) 0.0297(5) Uani 1 1 d . . . . .
C47 C 0.47679(18) 0.6959(2) 0.16590(16) 0.0118(5) Uani 1 1 d . . . . .
C33 C 0.71820(18) 0.85564(19) 0.40066(16) 0.0112(5) Uani 1 1 d . . . . .
C6 C 0.94470(18) 0.34028(19) 0.41448(16) 0.0109(5) Uani 1 1 d . . . . .
C2 C 1.05610(18) 0.5130(2) 0.13532(17) 0.0132(5) Uani 1 1 d . . . . .
H2 H 1.077843 0.549070 0.073229 0.016 Uiso 1 1 calc R . . . .
C46 C 0.4295(2) 0.6002(2) 0.18503(18) 0.0179(5) Uani 1 1 d . . . . .
H46 H 0.470704 0.527597 0.210247 0.021 Uiso 1 1 calc R . . . .
C16 C 0.97013(18) 0.75841(19) 0.01028(16) 0.0117(5) Uani 1 1 d . . . . .
C14 C 1.0272(2) 0.2479(2) 0.47361(17) 0.0167(5) Uani 1 1 d . . . . .
H14A H 1.056889 0.193095 0.444662 0.025 Uiso 1 1 calc GR . . . .
H14B H 0.991269 0.210312 0.533063 0.025 Uiso 1 1 calc GR . . . .
H14C H 1.086279 0.281290 0.480907 0.025 Uiso 1 1 calc GR . . . .
C21 C 0.99808(19) 0.7231(2) -0.06391(16) 0.0144(5) Uani 1 1 d . . . . .
H21 H 0.964651 0.666131 -0.067219 0.017 Uiso 1 1 calc R . . . .
C42 C 0.41595(19) 0.8023(2) 0.12765(16) 0.0135(5) Uani 1 1 d . . . . .
C5 C 0.99281(18) 0.4012(2) 0.31821(16) 0.0106(5) Uani 1 1 d . . . . .
C24 C 0.6329(2) 0.6984(2) -0.04114(17) 0.0183(5) Uani 1 1 d . . . . .
H24 H 0.581645 0.755395 -0.077795 0.022 Uiso 1 1 calc R . . . .
C41 C 0.46271(19) 0.9053(2) 0.11202(16) 0.0130(5) Uani 1 1 d . . . . .
C4 C 1.08811(18) 0.3592(2) 0.27726(17) 0.0124(5) Uani 1 1 d . . . . .
H4 H 1.131628 0.291797 0.311530 0.015 Uiso 1 1 calc R . . . .
C3 C 1.12041(19) 0.4149(2) 0.18659(17) 0.0138(5) Uani 1 1 d . . . . .
H3 H 1.186145 0.386030 0.159771 0.017 Uiso 1 1 calc R . . . .
C23 C 0.71116(19) 0.7276(2) -0.00516(16) 0.0140(5) Uani 1 1 d . . . . .
H23 H 0.712922 0.804420 -0.017708 0.017 Uiso 1 1 calc R . . . .
C8 C 0.89324(19) 0.4136(2) 0.54695(16) 0.0125(5) Uani 1 1 d . . . . .
H8 H 0.934237 0.347969 0.586062 0.015 Uiso 1 1 calc R . . . .
C22 C 0.78724(18) 0.6441(2) 0.04943(16) 0.0111(5) Uani 1 1 d . . . . .
C9 C 0.83221(19) 0.4933(2) 0.58107(17) 0.0142(5) Uani 1 1 d . . . . .
H9 H 0.830132 0.480372 0.643631 0.017 Uiso 1 1 calc R . . . .
C27 C 0.78470(19) 0.5313(2) 0.06628(17) 0.0142(5) Uani 1 1 d . . . . .
H27 H 0.836168 0.474222 0.102634 0.017 Uiso 1 1 calc R . . . .
C10 C 0.77427(18) 0.5918(2) 0.52375(16) 0.0125(5) Uani 1 1 d . . . . .
H10 H 0.731513 0.644416 0.547975 0.015 Uiso 1 1 calc R . . . .
C11 C 0.77858(18) 0.61404(19) 0.43030(16) 0.0105(5) Uani 1 1 d . . . . .
C25 C 0.6301(2) 0.5859(2) -0.02330(18) 0.0200(6) Uani 1 1 d . . . . .
H25 H 0.576398 0.565962 -0.047112 0.024 Uiso 1 1 calc R . . . .
C1 C 0.95969(18) 0.55967(19) 0.17359(16) 0.0105(5) Uani 1 1 d . . . . .
C36 C 0.3457(2) 0.7233(2) 0.38375(18) 0.0201(6) Uani 1 1 d . . . . .
H36 H 0.271205 0.718894 0.385599 0.024 Uiso 1 1 calc R . . . .
C20 C 1.0745(2) 0.7713(2) -0.13238(18) 0.0187(5) Uani 1 1 d . . . . .
H20 H 1.093321 0.746786 -0.182059 0.022 Uiso 1 1 calc R . . . .
C15 C 0.85046(19) 0.2865(2) 0.40501(18) 0.0162(5) Uani 1 1 d . . . . .
H15A H 0.879389 0.231276 0.376365 0.024 Uiso 1 1 calc GR . . . .
H15B H 0.797023 0.345110 0.367660 0.024 Uiso 1 1 calc GR . . . .
H15C H 0.815555 0.249331 0.465029 0.024 Uiso 1 1 calc GR . . . .
C30 C 0.7320(2) 1.0246(2) 0.46344(18) 0.0171(5) Uani 1 1 d . . . . .
H30 H 0.736885 1.082181 0.484437 0.021 Uiso 1 1 calc R . . . .
C35 C 0.3770(2) 0.8267(2) 0.36161(18) 0.0190(6) Uani 1 1 d . . . . .
H35 H 0.324041 0.892659 0.350190 0.023 Uiso 1 1 calc R . . . .
C34 C 0.48726(19) 0.8335(2) 0.35617(17) 0.0145(5) Uani 1 1 d . . . . .
H34 H 0.509081 0.904611 0.339117 0.017 Uiso 1 1 calc R . . . .
C29 C 0.7981(2) 1.0141(2) 0.38893(19) 0.0188(6) Uani 1 1 d . . . . .
H29 H 0.848658 1.064109 0.359421 0.023 Uiso 1 1 calc R . . . .
C13 C 0.93234(17) 0.50261(19) 0.26657(16) 0.0092(5) Uani 1 1 d . . . . .
C18 C 1.0940(2) 0.8930(2) -0.05656(18) 0.0186(6) Uani 1 1 d . . . . .
H18 H 1.126042 0.951595 -0.054617 0.022 Uiso 1 1 calc R . . . .
C28 C 0.79103(19) 0.9305(2) 0.35691(17) 0.0147(5) Uani 1 1 d . . . . .
H28 H 0.835863 0.924615 0.305240 0.018 Uiso 1 1 calc R . . . .
C48 C 0.59094(18) 0.6813(2) 0.18891(16) 0.0117(5) Uani 1 1 d . . . . .
C7 C 0.89423(18) 0.43018(19) 0.45497(16) 0.0110(5) Uani 1 1 d . . . . .
C26 C 0.7068(2) 0.5023(2) 0.02987(18) 0.0194(6) Uani 1 1 d . . . . .
H26 H 0.705799 0.425587 0.041215 0.023 Uiso 1 1 calc R . . . .
C40 C 0.57631(19) 0.8854(2) 0.13738(16) 0.0117(5) Uani 1 1 d . . . . .
C12 C 0.83893(18) 0.53086(19) 0.39861(15) 0.0098(5) Uani 1 1 d . . . . .
C43 C 0.30889(19) 0.8132(2) 0.10729(18) 0.0182(5) Uani 1 1 d . . . . .
H43 H 0.268237 0.885517 0.079471 0.022 Uiso 1 1 calc R . . . .
C37 C 0.4222(2) 0.6259(2) 0.40326(18) 0.0205(6) Uani 1 1 d . . . . .
H37 H 0.400050 0.555270 0.418688 0.025 Uiso 1 1 calc R . . . .
C17 C 1.01755(19) 0.8450(2) 0.01274(17) 0.0153(5) Uani 1 1 d . . . . .
H17 H 0.997742 0.871118 0.061536 0.018 Uiso 1 1 calc R . . . .
C32 C 0.6507(2) 0.8666(2) 0.47599(17) 0.0154(5) Uani 1 1 d . . . . .
H32 H 0.599904 0.816900 0.505427 0.019 Uiso 1 1 calc R . . . .
C39 C 0.56573(18) 0.7361(2) 0.37571(16) 0.0114(5) Uani 1 1 d . . . . .
C45 C 0.3224(2) 0.6116(2) 0.16715(19) 0.0229(6) Uani 1 1 d . . . . .
H45 H 0.290119 0.546680 0.181724 0.027 Uiso 1 1 calc R . . . .
C38 C 0.5326(2) 0.6324(2) 0.40005(17) 0.0158(5) Uani 1 1 d . . . . .
H38 H 0.584820 0.565735 0.414543 0.019 Uiso 1 1 calc R . . . .
C19 C 1.1235(2) 0.8554(2) -0.12855(18) 0.0198(6) Uani 1 1 d . . . . .
H19 H 1.176737 0.887020 -0.174768 0.024 Uiso 1 1 calc R . . . .
C44 C 0.2626(2) 0.7171(2) 0.1282(2) 0.0241(6) Uani 1 1 d . . . . .
H44 H 0.189732 0.724227 0.115684 0.029 Uiso 1 1 calc R . . . .
C31 C 0.6583(2) 0.9506(2) 0.50768(17) 0.0181(5) Uani 1 1 d . . . . .
H31 H 0.613408 0.957306 0.559091 0.022 Uiso 1 1 calc R . . . .
C49 C 0.63914(18) 0.7844(2) 0.17179(15) 0.0097(5) Uani 1 1 d . . . . .
C50 C 0.7793(2) 0.9006(2) 0.7714(2) 0.0262(6) Uani 1 1 d . . . . .
H50A H 0.813066 0.823459 0.806847 0.031 Uiso 1 1 calc R . . . .
H50B H 0.700013 0.908480 0.787637 0.031 Uiso 1 1 calc R . . . .
C53 C 0.9073(2) 0.9559(2) 0.6543(2) 0.0255(6) Uani 1 1 d . . . . .
H53A H 0.919785 0.997357 0.588526 0.031 Uiso 1 1 calc R . . . .
H53B H 0.964962 0.889447 0.672849 0.031 Uiso 1 1 calc R . . . .
C55 C 0.3806(2) 0.7119(3) 0.7254(2) 0.0301(7) Uani 1 1 d . . . . .
H55A H 0.372351 0.645121 0.780736 0.036 Uiso 1 1 calc R . . . .
H55B H 0.308041 0.756054 0.709098 0.036 Uiso 1 1 calc R . . . .
C52 C 0.9065(2) 1.0318(2) 0.7076(2) 0.0255(6) Uani 1 1 d . . . . .
H52A H 0.880480 1.111291 0.671583 0.031 Uiso 1 1 calc R . . . .
H52B H 0.979914 1.025220 0.725670 0.031 Uiso 1 1 calc R . . . .
C54 C 0.4420(2) 0.6796(2) 0.6484(2) 0.0267(6) Uani 1 1 d . . . . .
H54A H 0.426307 0.606720 0.652086 0.032 Uiso 1 1 calc R . . . .
H54B H 0.421278 0.737245 0.589482 0.032 Uiso 1 1 calc R . . . .
C51 C 0.8274(2) 0.9869(2) 0.7909(2) 0.0267(6) Uani 1 1 d . . . . .
H51A H 0.866103 0.951147 0.846739 0.032 Uiso 1 1 calc R . . . .
H51B H 0.769855 1.048082 0.797632 0.032 Uiso 1 1 calc R . . . .
C57 C 0.5673(2) 0.7221(3) 0.7206(2) 0.0327(7) Uani 1 1 d . . . . .
H57A H 0.620138 0.774868 0.694646 0.039 Uiso 1 1 calc R . . . .
H57B H 0.592831 0.663930 0.777743 0.039 Uiso 1 1 calc R . . . .
C56 C 0.4558(3) 0.7838(3) 0.7372(3) 0.0426(9) Uani 1 1 d . . . . .
H56A H 0.444156 0.861425 0.692535 0.051 Uiso 1 1 calc R . . . .
H56B H 0.444568 0.785890 0.798933 0.051 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 Cl1 2.4070(6) . ?
Pd1 P2 2.3261(6) . ?
Pd1 P1 2.3230(6) . ?
Pd1 C49 2.013(2) . ?
P2 C33 1.837(2) . ?
P2 C11 1.844(2) . ?
P2 C39 1.829(2) . ?
P1 C16 1.840(2) . ?
P1 C22 1.832(2) . ?
P1 C1 1.847(2) . ?
Cl2 C40 1.755(2) . ?
O1 C13 1.392(3) . ?
O1 C12 1.395(3) . ?
O3 C41 1.227(3) . ?
O2 C48 1.231(3) . ?
O4 C50 1.446(3) . ?
O4 C53 1.435(3) . ?
O5 C54 1.446(3) . ?
O5 C57 1.440(4) . ?
C47 C46 1.404(3) . ?
C47 C42 1.397(3) . ?
C47 C48 1.499(3) . ?
C33 C28 1.395(3) . ?
C33 C32 1.406(3) . ?
C6 C14 1.533(3) . ?
C6 C5 1.538(3) . ?
C6 C15 1.554(3) . ?
C6 C7 1.535(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.396(3) . ?
C2 C1 1.409(3) . ?
C46 H46 0.9500 . ?
C46 C45 1.392(3) . ?
C16 C21 1.408(3) . ?
C16 C17 1.401(3) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C21 H21 0.9500 . ?
C21 C20 1.391(3) . ?
C42 C41 1.499(3) . ?
C42 C43 1.405(3) . ?
C5 C4 1.394(3) . ?
C5 C13 1.401(3) . ?
C24 H24 0.9500 . ?
C24 C23 1.397(3) . ?
C24 C25 1.394(4) . ?
C41 C40 1.495(3) . ?
C4 H4 0.9500 . ?
C4 C3 1.396(3) . ?
C3 H3 0.9500 . ?
C23 H23 0.9500 . ?
C23 C22 1.405(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.398(3) . ?
C8 C7 1.407(3) . ?
C22 C27 1.400(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.397(3) . ?
C27 H27 0.9500 . ?
C27 C26 1.398(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.410(3) . ?
C11 C12 1.409(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.401(4) . ?
C1 C13 1.415(3) . ?
C36 H36 0.9500 . ?
C36 C35 1.386(4) . ?
C36 C37 1.390(4) . ?
C20 H20 0.9500 . ?
C20 C19 1.392(4) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C30 H30 0.9500 . ?
C30 C29 1.386(4) . ?
C30 C31 1.398(3) . ?
C35 H35 0.9500 . ?
C35 C34 1.400(3) . ?
C34 H34 0.9500 . ?
C34 C39 1.403(3) . ?
C29 H29 0.9500 . ?
C29 C28 1.396(3) . ?
C18 H18 0.9500 . ?
C18 C17 1.397(3) . ?
C18 C19 1.394(4) . ?
C28 H28 0.9500 . ?
C48 C49 1.505(3) . ?
C7 C12 1.393(3) . ?
C26 H26 0.9500 . ?
C40 C49 1.350(3) . ?
C43 H43 0.9500 . ?
C43 C44 1.398(4) . ?
C37 H37 0.9500 . ?
C37 C38 1.405(3) . ?
C17 H17 0.9500 . ?
C32 H32 0.9500 . ?
C32 C31 1.400(3) . ?
C39 C38 1.395(3) . ?
C45 H45 0.9500 . ?
C45 C44 1.385(4) . ?
C38 H38 0.9500 . ?
C19 H19 0.9500 . ?
C44 H44 0.9500 . ?
C31 H31 0.9500 . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 C51 1.534(4) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C52 1.538(4) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C54 1.511(4) . ?
C55 C56 1.543(4) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 C51 1.538(4) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C57 C56 1.512(4) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?

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
P2 Pd1 Cl1 92.16(2) . . ?
P1 Pd1 Cl1 87.90(2) . . ?
P1 Pd1 P2 150.80(2) . . ?
C49 Pd1 Cl1 174.67(7) . . ?
C49 Pd1 P2 88.47(6) . . ?
C49 Pd1 P1 94.13(6) . . ?
C33 P2 Pd1 119.11(8) . . ?
C33 P2 C11 106.91(11) . . ?
C11 P2 Pd1 105.64(8) . . ?
C39 P2 Pd1 116.31(8) . . ?
C39 P2 C33 103.30(10) . . ?
C39 P2 C11 104.37(11) . . ?
C16 P1 Pd1 123.39(8) . . ?
C16 P1 C1 104.24(10) . . ?
C22 P1 Pd1 115.70(8) . . ?
C22 P1 C16 102.68(11) . . ?
C22 P1 C1 105.60(11) . . ?
C1 P1 Pd1 103.52(8) . . ?
C13 O1 C12 117.51(17) . . ?
C53 O4 C50 104.5(2) . . ?
C57 O5 C54 109.8(2) . . ?
C46 C47 C48 119.1(2) . . ?
C42 C47 C46 119.4(2) . . ?
C42 C47 C48 121.5(2) . . ?
C28 C33 P2 118.49(18) . . ?
C28 C33 C32 119.4(2) . . ?
C32 C33 P2 122.04(18) . . ?
C14 C6 C5 113.25(19) . . ?
C14 C6 C15 108.9(2) . . ?
C14 C6 C7 112.9(2) . . ?
C5 C6 C15 106.91(19) . . ?
C7 C6 C5 107.27(19) . . ?
C7 C6 C15 107.27(18) . . ?
C3 C2 H2 119.3 . . ?
C3 C2 C1 121.5(2) . . ?
C1 C2 H2 119.3 . . ?
C47 C46 H46 119.9 . . ?
C45 C46 C47 120.2(2) . . ?
C45 C46 H46 119.9 . . ?
C21 C16 P1 120.68(18) . . ?
C17 C16 P1 120.11(19) . . ?
C17 C16 C21 119.2(2) . . ?
C6 C14 H14A 109.5 . . ?
C6 C14 H14B 109.5 . . ?
C6 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C21 H21 119.9 . . ?
C20 C21 C16 120.2(2) . . ?
C20 C21 H21 119.9 . . ?
C47 C42 C41 120.2(2) . . ?
C47 C42 C43 120.1(2) . . ?
C43 C42 C41 119.7(2) . . ?
C4 C5 C6 124.7(2) . . ?
C4 C5 C13 118.1(2) . . ?
C13 C5 C6 117.1(2) . . ?
C23 C24 H24 120.0 . . ?
C25 C24 H24 120.0 . . ?
C25 C24 C23 120.1(2) . . ?
O3 C41 C42 122.1(2) . . ?
O3 C41 C40 122.0(2) . . ?
C40 C41 C42 115.9(2) . . ?
C5 C4 H4 119.6 . . ?
C5 C4 C3 120.9(2) . . ?
C3 C4 H4 119.6 . . ?
C2 C3 H3 120.0 . . ?
C4 C3 C2 120.0(2) . . ?
C4 C3 H3 120.0 . . ?
C24 C23 H23 119.7 . . ?
C24 C23 C22 120.5(2) . . ?
C22 C23 H23 119.7 . . ?
C9 C8 H8 119.8 . . ?
C9 C8 C7 120.3(2) . . ?
C7 C8 H8 119.8 . . ?
C23 C22 P1 117.21(18) . . ?
C27 C22 P1 123.33(19) . . ?
C27 C22 C23 119.1(2) . . ?
C8 C9 H9 119.8 . . ?
C10 C9 C8 120.4(2) . . ?
C10 C9 H9 119.8 . . ?
C22 C27 H27 119.8 . . ?
C26 C27 C22 120.3(2) . . ?
C26 C27 H27 119.8 . . ?
C9 C10 H10 119.6 . . ?
C9 C10 C11 120.7(2) . . ?
C11 C10 H10 119.6 . . ?
C10 C11 P2 120.03(18) . . ?
C12 C11 P2 122.64(18) . . ?
C12 C11 C10 117.3(2) . . ?
C24 C25 H25 120.1 . . ?
C24 C25 C26 119.7(2) . . ?
C26 C25 H25 120.1 . . ?
C2 C1 P1 120.89(18) . . ?
C2 C1 C13 116.5(2) . . ?
C13 C1 P1 122.58(17) . . ?
C35 C36 H36 119.7 . . ?
C35 C36 C37 120.7(2) . . ?
C37 C36 H36 119.7 . . ?
C21 C20 H20 119.8 . . ?
C21 C20 C19 120.4(2) . . ?
C19 C20 H20 119.8 . . ?
C6 C15 H15A 109.5 . . ?
C6 C15 H15B 109.5 . . ?
C6 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C29 C30 H30 120.0 . . ?
C29 C30 C31 120.0(2) . . ?
C31 C30 H30 120.0 . . ?
C36 C35 H35 120.2 . . ?
C36 C35 C34 119.6(2) . . ?
C34 C35 H35 120.2 . . ?
C35 C34 H34 119.7 . . ?
C35 C34 C39 120.5(2) . . ?
C39 C34 H34 119.7 . . ?
C30 C29 H29 119.7 . . ?
C30 C29 C28 120.5(2) . . ?
C28 C29 H29 119.7 . . ?
O1 C13 C5 119.2(2) . . ?
O1 C13 C1 117.9(2) . . ?
C5 C13 C1 122.9(2) . . ?
C17 C18 H18 119.8 . . ?
C19 C18 H18 119.8 . . ?
C19 C18 C17 120.4(2) . . ?
C33 C28 C29 120.1(2) . . ?
C33 C28 H28 119.9 . . ?
C29 C28 H28 119.9 . . ?
O2 C48 C47 120.1(2) . . ?
O2 C48 C49 121.2(2) . . ?
C47 C48 C49 118.6(2) . . ?
C8 C7 C6 123.9(2) . . ?
C12 C7 C6 117.8(2) . . ?
C12 C7 C8 118.1(2) . . ?
C27 C26 C25 120.2(2) . . ?
C27 C26 H26 119.9 . . ?
C25 C26 H26 119.9 . . ?
C41 C40 Cl2 114.06(17) . . ?
C49 C40 Cl2 119.99(18) . . ?
C49 C40 C41 125.9(2) . . ?
O1 C12 C11 118.1(2) . . ?
C7 C12 O1 118.9(2) . . ?
C7 C12 C11 123.0(2) . . ?
C42 C43 H43 120.2 . . ?
C44 C43 C42 119.6(2) . . ?
C44 C43 H43 120.2 . . ?
C36 C37 H37 120.2 . . ?
C36 C37 C38 119.7(2) . . ?
C38 C37 H37 120.2 . . ?
C16 C17 H17 120.0 . . ?
C18 C17 C16 120.0(2) . . ?
C18 C17 H17 120.0 . . ?
C33 C32 H32 119.9 . . ?
C31 C32 C33 120.1(2) . . ?
C31 C32 H32 119.9 . . ?
C34 C39 P2 119.33(18) . . ?
C38 C39 P2 121.07(18) . . ?
C38 C39 C34 119.1(2) . . ?
C46 C45 H45 119.8 . . ?
C44 C45 C46 120.3(2) . . ?
C44 C45 H45 119.8 . . ?
C37 C38 H38 119.8 . . ?
C39 C38 C37 120.3(2) . . ?
C39 C38 H38 119.8 . . ?
C20 C19 C18 119.7(2) . . ?
C20 C19 H19 120.2 . . ?
C18 C19 H19 120.2 . . ?
C43 C44 H44 119.8 . . ?
C45 C44 C43 120.3(2) . . ?
C45 C44 H44 119.8 . . ?
C30 C31 C32 119.8(2) . . ?
C30 C31 H31 120.1 . . ?
C32 C31 H31 120.1 . . ?
C48 C49 Pd1 119.67(17) . . ?
C40 C49 Pd1 122.21(17) . . ?
C40 C49 C48 117.9(2) . . ?
O4 C50 H50A 110.4 . . ?
O4 C50 H50B 110.4 . . ?
O4 C50 C51 106.7(2) . . ?
H50A C50 H50B 108.6 . . ?
C51 C50 H50A 110.4 . . ?
C51 C50 H50B 110.4 . . ?
O4 C53 H53A 110.7 . . ?
O4 C53 H53B 110.7 . . ?
O4 C53 C52 105.3(2) . . ?
H53A C53 H53B 108.8 . . ?
C52 C53 H53A 110.7 . . ?
C52 C53 H53B 110.7 . . ?
H55A C55 H55B 109.3 . . ?
C54 C55 H55A 111.5 . . ?
C54 C55 H55B 111.5 . . ?
C54 C55 C56 101.4(2) . . ?
C56 C55 H55A 111.5 . . ?
C56 C55 H55B 111.5 . . ?
C53 C52 H52A 111.1 . . ?
C53 C52 H52B 111.1 . . ?
C53 C52 C51 103.5(2) . . ?
H52A C52 H52B 109.0 . . ?
C51 C52 H52A 111.1 . . ?
C51 C52 H52B 111.1 . . ?
O5 C54 C55 106.0(2) . . ?
O5 C54 H54A 110.5 . . ?
O5 C54 H54B 110.5 . . ?
C55 C54 H54A 110.5 . . ?
C55 C54 H54B 110.5 . . ?
H54A C54 H54B 108.7 . . ?
C50 C51 C52 104.0(2) . . ?
C50 C51 H51A 110.9 . . ?
C50 C51 H51B 110.9 . . ?
C52 C51 H51A 110.9 . . ?
C52 C51 H51B 110.9 . . ?
H51A C51 H51B 109.0 . . ?
O5 C57 H57A 110.5 . . ?
O5 C57 H57B 110.5 . . ?
O5 C57 C56 105.9(2) . . ?
H57A C57 H57B 108.7 . . ?
C56 C57 H57A 110.5 . . ?
C56 C57 H57B 110.5 . . ?
C55 C56 H56A 111.3 . . ?
C55 C56 H56B 111.3 . . ?
C57 C56 C55 102.2(2) . . ?
C57 C56 H56A 111.3 . . ?
C57 C56 H56B 111.3 . . ?
H56A C56 H56B 109.2 . . ?

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 P2 C33 C28 -14.0(2) . . . . ?
Pd1 P2 C33 C32 163.38(18) . . . . ?
Pd1 P2 C11 C10 161.18(16) . . . . ?
Pd1 P2 C11 C12 -17.3(2) . . . . ?
Pd1 P2 C39 C34 -87.3(2) . . . . ?
Pd1 P2 C39 C38 84.6(2) . . . . ?
Pd1 P1 C16 C21 -163.09(16) . . . . ?
Pd1 P1 C16 C17 18.6(2) . . . . ?
Pd1 P1 C22 C23 63.89(19) . . . . ?
Pd1 P1 C22 C27 -109.41(19) . . . . ?
Pd1 P1 C1 C2 -152.90(17) . . . . ?
Pd1 P1 C1 C13 26.5(2) . . . . ?
P2 C33 C28 C29 178.68(19) . . . . ?
P2 C33 C32 C31 -178.56(19) . . . . ?
P2 C11 C12 O1 -4.7(3) . . . . ?
P2 C11 C12 C7 177.78(17) . . . . ?
P2 C39 C38 C37 -170.7(2) . . . . ?
P1 C16 C21 C20 -176.25(19) . . . . ?
P1 C16 C17 C18 176.42(19) . . . . ?
P1 C22 C27 C26 172.59(18) . . . . ?
P1 C1 C13 O1 -1.7(3) . . . . ?
P1 C1 C13 C5 176.73(17) . . . . ?
Cl2 C40 C49 Pd1 0.4(3) . . . . ?
Cl2 C40 C49 C48 175.27(17) . . . . ?
O3 C41 C40 Cl2 0.6(3) . . . . ?
O3 C41 C40 C49 177.7(2) . . . . ?
O2 C48 C49 Pd1 -2.8(3) . . . . ?
O2 C48 C49 C40 -177.8(2) . . . . ?
O4 C50 C51 C52 -17.0(3) . . . . ?
O4 C53 C52 C51 29.2(3) . . . . ?
O5 C57 C56 C55 30.4(3) . . . . ?
C47 C46 C45 C44 1.7(4) . . . . ?
C47 C42 C41 O3 -175.6(2) . . . . ?
C47 C42 C41 C40 1.6(3) . . . . ?
C47 C42 C43 C44 2.1(4) . . . . ?
C47 C48 C49 Pd1 175.80(16) . . . . ?
C47 C48 C49 C40 0.8(3) . . . . ?
C33 P2 C11 C10 33.4(2) . . . . ?
C33 P2 C11 C12 -145.07(19) . . . . ?
C33 P2 C39 C34 45.1(2) . . . . ?
C33 P2 C39 C38 -143.0(2) . . . . ?
C33 C32 C31 C30 0.9(4) . . . . ?
C6 C5 C4 C3 173.7(2) . . . . ?
C6 C5 C13 O1 6.9(3) . . . . ?
C6 C5 C13 C1 -171.5(2) . . . . ?
C6 C7 C12 O1 -5.2(3) . . . . ?
C6 C7 C12 C11 172.3(2) . . . . ?
C2 C1 C13 O1 177.72(19) . . . . ?
C2 C1 C13 C5 -3.8(3) . . . . ?
C46 C47 C42 C41 176.2(2) . . . . ?
C46 C47 C42 C43 -1.0(4) . . . . ?
C46 C47 C48 O2 1.2(4) . . . . ?
C46 C47 C48 C49 -177.4(2) . . . . ?
C46 C45 C44 C43 -0.6(4) . . . . ?
C16 P1 C22 C23 -73.36(19) . . . . ?
C16 P1 C22 C27 113.3(2) . . . . ?
C16 P1 C1 C2 -22.7(2) . . . . ?
C16 P1 C1 C13 156.68(19) . . . . ?
C16 C21 C20 C19 -0.4(4) . . . . ?
C14 C6 C5 C4 18.9(3) . . . . ?
C14 C6 C5 C13 -165.4(2) . . . . ?
C14 C6 C7 C8 -20.3(3) . . . . ?
C14 C6 C7 C12 164.9(2) . . . . ?
C21 C16 C17 C18 -1.9(4) . . . . ?
C21 C20 C19 C18 -1.4(4) . . . . ?
C42 C47 C46 C45 -0.9(4) . . . . ?
C42 C47 C48 O2 179.9(2) . . . . ?
C42 C47 C48 C49 1.3(3) . . . . ?
C42 C41 C40 Cl2 -176.54(17) . . . . ?
C42 C41 C40 C49 0.6(4) . . . . ?
C42 C43 C44 C45 -1.3(4) . . . . ?
C5 C6 C7 C8 -145.7(2) . . . . ?
C5 C6 C7 C12 39.4(3) . . . . ?
C5 C4 C3 C2 -1.0(4) . . . . ?
C24 C23 C22 P1 -172.67(18) . . . . ?
C24 C23 C22 C27 0.9(3) . . . . ?
C24 C25 C26 C27 1.1(4) . . . . ?
C41 C42 C43 C44 -175.2(2) . . . . ?
C41 C40 C49 Pd1 -176.56(18) . . . . ?
C41 C40 C49 C48 -1.7(4) . . . . ?
C4 C5 C13 O1 -177.0(2) . . . . ?
C4 C5 C13 C1 4.5(3) . . . . ?
C3 C2 C1 P1 -179.92(18) . . . . ?
C3 C2 C1 C13 0.6(3) . . . . ?
C23 C24 C25 C26 -0.8(4) . . . . ?
C23 C22 C27 C26 -0.6(3) . . . . ?
C8 C9 C10 C11 -1.7(3) . . . . ?
C8 C7 C12 O1 179.64(19) . . . . ?
C8 C7 C12 C11 -2.9(3) . . . . ?
C22 P1 C16 C21 -30.2(2) . . . . ?
C22 P1 C16 C17 151.5(2) . . . . ?
C22 P1 C1 C2 85.1(2) . . . . ?
C22 P1 C1 C13 -95.5(2) . . . . ?
C22 C27 C26 C25 -0.4(4) . . . . ?
C9 C8 C7 C6 -170.6(2) . . . . ?
C9 C8 C7 C12 4.2(3) . . . . ?
C9 C10 C11 P2 -175.52(17) . . . . ?
C9 C10 C11 C12 3.0(3) . . . . ?
C10 C11 C12 O1 176.83(19) . . . . ?
C10 C11 C12 C7 -0.7(3) . . . . ?
C11 P2 C33 C28 105.5(2) . . . . ?
C11 P2 C33 C32 -77.2(2) . . . . ?
C11 P2 C39 C34 156.76(19) . . . . ?
C11 P2 C39 C38 -31.4(2) . . . . ?
C25 C24 C23 C22 -0.2(4) . . . . ?
C1 P1 C16 C21 79.8(2) . . . . ?
C1 P1 C16 C17 -98.5(2) . . . . ?
C1 P1 C22 C23 177.70(18) . . . . ?
C1 P1 C22 C27 4.4(2) . . . . ?
C1 C2 C3 C4 1.7(4) . . . . ?
C36 C35 C34 C39 -2.0(4) . . . . ?
C36 C37 C38 C39 -1.3(4) . . . . ?
C15 C6 C5 C4 -101.1(3) . . . . ?
C15 C6 C5 C13 74.6(2) . . . . ?
C15 C6 C7 C8 99.7(3) . . . . ?
C15 C6 C7 C12 -75.1(3) . . . . ?
C30 C29 C28 C33 -1.0(4) . . . . ?
C35 C36 C37 C38 -0.3(4) . . . . ?
C35 C34 C39 P2 172.47(19) . . . . ?
C35 C34 C39 C38 0.4(4) . . . . ?
C34 C39 C38 C37 1.2(4) . . . . ?
C29 C30 C31 C32 -0.6(4) . . . . ?
C13 O1 C12 C11 149.3(2) . . . . ?
C13 O1 C12 C7 -33.1(3) . . . . ?
C13 C5 C4 C3 -2.0(3) . . . . ?
C28 C33 C32 C31 -1.2(4) . . . . ?
C48 C47 C46 C45 177.8(2) . . . . ?
C48 C47 C42 C41 -2.4(4) . . . . ?
C48 C47 C42 C43 -179.6(2) . . . . ?
C7 C6 C5 C4 144.1(2) . . . . ?
C7 C6 C5 C13 -40.1(3) . . . . ?
C7 C8 C9 C10 -2.0(3) . . . . ?
C12 O1 C13 C5 32.1(3) . . . . ?
C12 O1 C13 C1 -149.4(2) . . . . ?
C43 C42 C41 O3 1.6(4) . . . . ?
C43 C42 C41 C40 178.8(2) . . . . ?
C37 C36 C35 C34 2.0(4) . . . . ?
C17 C16 C21 C20 2.0(4) . . . . ?
C17 C18 C19 C20 1.5(4) . . . . ?
C32 C33 C28 C29 1.3(4) . . . . ?
C39 P2 C33 C28 -144.7(2) . . . . ?
C39 P2 C33 C32 32.6(2) . . . . ?
C39 P2 C11 C10 -75.7(2) . . . . ?
C39 P2 C11 C12 105.9(2) . . . . ?
C19 C18 C17 C16 0.1(4) . . . . ?
C31 C30 C29 C28 0.6(4) . . . . ?
C50 O4 C53 C52 -40.8(3) . . . . ?
C53 O4 C50 C51 36.2(3) . . . . ?
C53 C52 C51 C50 -7.1(3) . . . . ?
C54 O5 C57 C56 -10.9(3) . . . . ?
C54 C55 C56 C57 -37.6(3) . . . . ?
C57 O5 C54 C55 -13.8(3) . . . . ?
C56 C55 C54 O5 32.0(3) . . . . ?

_olex2_exptl_crystal_mounting_method loop
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.188
_oxdiff_exptl_absorpt_empirical_full_min 0.770
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
####################################################################### 
# 
# 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_shimomoto
_database_code_depnum_ccdc_archive 'CCDC 2191524'
loop_
_audit_author_name
_audit_author_address
'Hiroaki Shimomoto'
;Ehime University
Japan
;
_audit_update_record             
;
2022-07-20 deposited with the CCDC.	2023-01-30 downloaded from the CCDC.
;
_audit_creation_date             2019-10-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C46 H34 Cl2 O2 P2 Pd, 1.45(C3 H6 O)'
_chemical_formula_sum            'C50.34 H42.68 Cl2 O3.45 P2 Pd'
_chemical_formula_weight         942.03
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C28 H19 Cl2 O2 Pd1'
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'
Cl Cl 0.1484 0.1585 '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'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   12.4623(3)
_cell_length_b                   10.8537(3)
_cell_length_c                   32.8318(8)
_cell_angle_alpha                90
_cell_angle_beta                 93.985(2)
_cell_angle_gamma                90
_cell_volume                     4430.2(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    32664
_cell_measurement_temperature    100
_cell_measurement_theta_max      31.2190
_cell_measurement_theta_min      1.9570
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.655
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.38343
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.412
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1929
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1119
_diffrn_reflns_av_unetI/netI     0.0676
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            73717
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.999
_diffrn_reflns_theta_min         1.638
_diffrn_ambient_temperature      100
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 7.111
_diffrn_detector_type            'Rigaku Saturn724+ area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -110.00  70.00   0.50    2.00    --  -20.00  45.00   0.00  360
  2  ω   -110.00  70.00   0.50    2.00    --  -20.00  45.00  90.00  360
  3  ω   -110.00  70.00   0.50    2.00    --  -20.00  45.00 180.00  360
  4  ω   -110.00  70.00   0.50    2.00    --  -20.00  45.00 270.00  360
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  'Rigaku Varimax with Saturn'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0111707000
_diffrn_orient_matrix_UB_12      -0.0422069000
_diffrn_orient_matrix_UB_13      -0.0156524000
_diffrn_orient_matrix_UB_21      -0.0558170000
_diffrn_orient_matrix_UB_22      -0.0051023000
_diffrn_orient_matrix_UB_23      -0.0056079000
_diffrn_orient_matrix_UB_31      0.0037988000
_diffrn_orient_matrix_UB_32      0.0496408000
_diffrn_orient_matrix_UB_33      -0.0138741000
_diffrn_radiation_collimation    0.3
_diffrn_radiation_monochromator  'multi-layer mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'rotating anode X-ray generator'
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_target            Mo
_diffrn_source_type              'MicroMax 007'
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8162
_reflns_number_total             10694
_reflns_odcompleteness_completeness 99.98
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrystalClear-SM Expert 2.1 b46 (Rigaku, 2016)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.214
_refine_diff_density_min         -0.924
_refine_diff_density_rms         0.119
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     552
_refine_ls_number_reflns         10694
_refine_ls_number_restraints     120
_refine_ls_R_factor_all          0.0817
_refine_ls_R_factor_gt           0.0574
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0605P)²+7.8508P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1307
_refine_ls_wR_factor_ref         0.1410
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
C49 \\sim C47 \\sim O3 \\sim C48: within 2A with sigma of 0.02 and sigma for
terminal atoms of 0.04
C52 \\sim O4 \\sim C50 \\sim C51: within 2A with sigma of 0.02 and sigma for
terminal atoms of 0.04
Uanis(O3) \\sim Ueq, Uanis(C47) \\sim Ueq, Uanis(C49) \\sim Ueq, Uanis(C48)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C52) \\sim Ueq, Uanis(C50) \\sim Ueq, Uanis(C51) \\sim Ueq, Uanis(O4)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3. Rigid body (RIGU) restrains
 C49, C47, O3, C48
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C52, C50, O4, C51
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(O3)=Sof(C47)=Sof(C49)=Sof(H49A)=Sof(H49B)=Sof(H49C)=Sof(C48)=Sof(H48A)=
 Sof(H48B)=Sof(H48C)=FVAR(1)
 Sof(C50)=Sof(C51)=Sof(H51A)=Sof(H51B)=Sof(H51C)=Sof(O4)=Sof(C52)=Sof(H52A)=
 Sof(H52B)=Sof(H52C)=FVAR(2)
5.a Aromatic/amide H refined with riding coordinates:
 C34(H34), C36(H36), C40(H40), C30(H30), C38(H38), C46(H46), C42(H42),
 C28(H28), C22(H22), C24(H24), C27(H27), C37(H37), C33(H33), C39(H39), C31(H31),
  C26(H26), C21(H21), C32(H32), C43(H43), C45(H45), C4(H4), C25(H25), C18(H18),
 C16(H16), C44(H44), C12(H12), C5(H5), C20(H20), C7(H7), C19(H19), C15(H15),
 C6(H6), C14(H14), C13(H13)
5.b Idealised Me refined with riding coordinates:
 C49(H49A,H49B,H49C), C48(H48A,H48B,H48C), C51(H51A,H51B,H51C), C52(H52A,H52B,
 H52C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.19263(2) 0.37785(3) 0.65468(2) 0.01631(9) Uani 1 1 d . . . . .
Cl2 Cl 0.01657(7) 0.31459(9) 0.66812(3) 0.0215(2) Uani 1 1 d . . . . .
P1 P 0.25967(7) 0.30045(9) 0.71735(3) 0.0176(2) Uani 1 1 d . . . . .
P2 P 0.12550(7) 0.44321(9) 0.59100(3) 0.0185(2) Uani 1 1 d . . . . .
Cl1 Cl 0.30865(9) 0.65311(10) 0.67654(3) 0.0341(3) Uani 1 1 d . . . . .
O2 O 0.3668(2) 0.2455(3) 0.60865(10) 0.0349(7) Uani 1 1 d . . . . .
O1 O 0.5328(3) 0.6768(4) 0.65891(12) 0.0551(10) Uani 1 1 d . . . . .
C34 C 0.2774(3) 0.3755(4) 0.79934(12) 0.0246(8) Uani 1 1 d . . . . .
H34 H 0.331792 0.317229 0.803266 0.029 Uiso 1 1 calc R . . . .
C29 C 0.2258(3) 0.3918(4) 0.76108(12) 0.0211(8) Uani 1 1 d . . . . .
C36 C 0.4698(3) 0.3847(4) 0.73510(12) 0.0225(8) Uani 1 1 d . . . . .
H36 H 0.438101 0.457272 0.743364 0.027 Uiso 1 1 calc R . . . .
C1 C 0.3404(3) 0.4314(4) 0.64334(11) 0.0210(8) Uani 1 1 d . . . . .
C40 C 0.4542(3) 0.1767(4) 0.71032(13) 0.0252(9) Uani 1 1 d . . . . .
H40 H 0.412440 0.108616 0.702442 0.030 Uiso 1 1 calc R . . . .
C35 C 0.4053(3) 0.2844(4) 0.72317(11) 0.0217(8) Uani 1 1 d . . . . .
C30 C 0.1450(3) 0.4811(4) 0.75556(13) 0.0235(8) Uani 1 1 d . . . . .
H30 H 0.110596 0.493299 0.729818 0.028 Uiso 1 1 calc R . . . .
C2 C 0.4061(3) 0.3400(4) 0.62295(12) 0.0227(8) Uani 1 1 d . . . . .
C23 C 0.0431(3) 0.5807(4) 0.59342(12) 0.0203(8) Uani 1 1 d . . . . .
C38 C 0.6282(3) 0.2718(4) 0.72164(12) 0.0283(9) Uani 1 1 d . . . . .
H38 H 0.702632 0.267784 0.721041 0.034 Uiso 1 1 calc R . . . .
C17 C 0.0421(3) 0.3203(4) 0.56807(12) 0.0235(8) Uani 1 1 d . . . . .
C46 C 0.1828(3) 0.1013(4) 0.76252(13) 0.0280(9) Uani 1 1 d . . . . .
H46 H 0.192322 0.151424 0.785457 0.034 Uiso 1 1 calc R . . . .
C42 C 0.1920(3) 0.0694(4) 0.69063(13) 0.0271(9) Uani 1 1 d . . . . .
H42 H 0.207180 0.098649 0.665030 0.033 Uiso 1 1 calc R . . . .
C28 C 0.0129(3) 0.6239(4) 0.63100(12) 0.0254(9) Uani 1 1 d . . . . .
H28 H 0.032097 0.579923 0.654701 0.030 Uiso 1 1 calc R . . . .
C11 C 0.2174(3) 0.4806(4) 0.55167(12) 0.0275(9) Uani 1 1 d . . . . .
C41 C 0.2080(3) 0.1457(3) 0.72477(12) 0.0203(8) Uani 1 1 d . . . . .
C22 C -0.0600(3) 0.3393(4) 0.54937(12) 0.0236(8) Uani 1 1 d . . . . .
H22 H -0.088991 0.418202 0.547692 0.028 Uiso 1 1 calc R . . . .
C24 C 0.0139(3) 0.6482(4) 0.55839(13) 0.0267(9) Uani 1 1 d . . . . .
H24 H 0.033939 0.620776 0.533176 0.032 Uiso 1 1 calc R . . . .
C10 C 0.3837(3) 0.5408(4) 0.65404(12) 0.0237(8) Uani 1 1 d . . . . .
C27 C -0.0453(3) 0.7318(4) 0.63317(13) 0.0296(9) Uani 1 1 d . . . . .
H27 H -0.065342 0.760092 0.658276 0.036 Uiso 1 1 calc R . . . .
C37 C 0.5808(3) 0.3775(4) 0.73477(12) 0.0272(9) Uani 1 1 d . . . . .
H37 H 0.623238 0.444275 0.743454 0.033 Uiso 1 1 calc R . . . .
C33 C 0.2476(3) 0.4465(4) 0.83195(12) 0.0314(10) Uani 1 1 d . . . . .
H33 H 0.281978 0.435038 0.857732 0.038 Uiso 1 1 calc R . . . .
C39 C 0.5662(3) 0.1717(4) 0.70934(13) 0.0297(10) Uani 1 1 d . . . . .
H39 H 0.598816 0.100525 0.700370 0.036 Uiso 1 1 calc R . . . .
C31 C 0.1160(3) 0.5515(4) 0.78837(13) 0.0308(10) Uani 1 1 d . . . . .
H31 H 0.061941 0.610351 0.784692 0.037 Uiso 1 1 calc R . . . .
C26 C -0.0737(4) 0.7980(4) 0.59798(13) 0.0315(10) Uani 1 1 d . . . . .
H26 H -0.112358 0.870902 0.599505 0.038 Uiso 1 1 calc R . . . .
C3 C 0.5245(3) 0.3648(4) 0.62091(12) 0.0299(10) Uani 1 1 d . . . . .
C21 C -0.1185(3) 0.2396(4) 0.53317(13) 0.0320(10) Uani 1 1 d . . . . .
H21 H -0.186852 0.252175 0.520605 0.038 Uiso 1 1 calc R . . . .
C32 C 0.1676(3) 0.5338(4) 0.82636(13) 0.0331(10) Uani 1 1 d . . . . .
H32 H 0.148361 0.580873 0.848363 0.040 Uiso 1 1 calc R . . . .
C8 C 0.5665(3) 0.4781(5) 0.63329(12) 0.0320(10) Uani 1 1 d . . . . .
C43 C 0.1537(3) -0.0491(4) 0.69462(15) 0.0332(10) Uani 1 1 d . . . . .
H43 H 0.144349 -0.099967 0.671860 0.040 Uiso 1 1 calc R . . . .
C9 C 0.4979(3) 0.5756(5) 0.64926(13) 0.0328(10) Uani 1 1 d . . . . .
C45 C 0.1436(3) -0.0174(4) 0.76633(15) 0.0345(11) Uani 1 1 d . . . . .
H45 H 0.126880 -0.046785 0.791731 0.041 Uiso 1 1 calc R . . . .
C4 C 0.5913(4) 0.2734(5) 0.60731(14) 0.0404(12) Uani 1 1 d . . . . .
H4 H 0.563090 0.198266 0.598129 0.048 Uiso 1 1 calc R . . . .
C25 C -0.0448(4) 0.7559(4) 0.56084(14) 0.0329(10) Uani 1 1 d . . . . .
H25 H -0.064836 0.799979 0.537222 0.039 Uiso 1 1 calc R . . . .
C18 C 0.0840(4) 0.2023(4) 0.57023(14) 0.0336(10) Uani 1 1 d . . . . .
H18 H 0.152338 0.189249 0.582758 0.040 Uiso 1 1 calc R . . . .
C16 C 0.2830(3) 0.5829(5) 0.55693(15) 0.0403(12) Uani 1 1 d . . . . .
H16 H 0.279050 0.632352 0.579917 0.048 Uiso 1 1 calc R . . . .
C44 C 0.1295(3) -0.0916(4) 0.73231(16) 0.0348(11) Uani 1 1 d . . . . .
H44 H 0.103351 -0.171295 0.734901 0.042 Uiso 1 1 calc R . . . .
C12 C 0.2239(4) 0.4094(5) 0.51701(14) 0.0439(13) Uani 1 1 d . . . . .
H12 H 0.180049 0.340393 0.513340 0.053 Uiso 1 1 calc R . . . .
C5 C 0.7014(4) 0.2962(6) 0.60766(16) 0.0504(15) Uani 1 1 d . . . . .
H5 H 0.747183 0.234778 0.599436 0.060 Uiso 1 1 calc R . . . .
C20 C -0.0760(4) 0.1222(5) 0.53559(14) 0.0392(11) Uani 1 1 d . . . . .
H20 H -0.115896 0.055858 0.524838 0.047 Uiso 1 1 calc R . . . .
C7 C 0.6771(3) 0.4990(6) 0.63236(14) 0.0434(13) Uani 1 1 d . . . . .
H7 H 0.706165 0.575045 0.640187 0.052 Uiso 1 1 calc R . . . .
C19 C 0.0255(4) 0.1033(4) 0.55394(15) 0.0426(12) Uani 1 1 d . . . . .
H19 H 0.054534 0.024334 0.555379 0.051 Uiso 1 1 calc R . . . .
C15 C 0.3554(4) 0.6121(6) 0.52766(19) 0.0572(17) Uani 1 1 d . . . . .
H15 H 0.401010 0.679599 0.531295 0.069 Uiso 1 1 calc R . . . .
C6 C 0.7424(4) 0.4067(7) 0.61983(15) 0.0539(17) Uani 1 1 d . . . . .
H6 H 0.816005 0.420323 0.619686 0.065 Uiso 1 1 calc R . . . .
C14 C 0.3582(4) 0.5378(7) 0.49271(17) 0.063(2) Uani 1 1 d . . . . .
H14 H 0.404985 0.557503 0.472813 0.075 Uiso 1 1 calc R . . . .
C13 C 0.2942(5) 0.4385(7) 0.48767(18) 0.0601(17) Uani 1 1 d . . . . .
H13 H 0.297214 0.389567 0.464527 0.072 Uiso 1 1 calc R . . . .
O3 O 0.2452(8) 0.1067(9) 0.4953(4) 0.119(4) Uani 0.613(8) 1 d . U P A 1
C47 C 0.3406(9) 0.0879(10) 0.4887(3) 0.061(3) Uani 0.613(8) 1 d . U P A 1
C49 C 0.4189(9) 0.1512(11) 0.5110(4) 0.077(3) Uani 0.613(8) 1 d . U P A 1
H49A H 0.404249 0.237955 0.509056 0.116 Uiso 0.613(8) 1 calc R . P A 1
H49B H 0.487437 0.134347 0.500550 0.116 Uiso 0.613(8) 1 calc R . P A 1
H49C H 0.420006 0.125949 0.539024 0.116 Uiso 0.613(8) 1 calc R . P A 1
C48 C 0.3495(11) 0.0115(17) 0.4547(5) 0.135(6) Uani 0.613(8) 1 d . U P A 1
H48A H 0.319862 -0.068032 0.460152 0.203 Uiso 0.613(8) 1 calc R . P A 1
H48B H 0.423854 0.002780 0.449429 0.203 Uiso 0.613(8) 1 calc R . P A 1
H48C H 0.310690 0.047292 0.431372 0.203 Uiso 0.613(8) 1 calc R . P A 1
C50 C 0.3813(8) -0.0946(8) 0.5946(3) 0.076(2) Uani 0.834(8) 1 d . U P B 2
C51 C 0.4309(7) -0.0567(7) 0.6315(3) 0.076(3) Uani 0.834(8) 1 d . U P B 2
H51A H 0.473968 -0.122739 0.643240 0.114 Uiso 0.834(8) 1 calc R . P B 2
H51B H 0.377264 -0.034167 0.649728 0.114 Uiso 0.834(8) 1 calc R . P B 2
H51C H 0.475989 0.013079 0.627064 0.114 Uiso 0.834(8) 1 calc R . P B 2
O4 O 0.4370(9) -0.1284(10) 0.5670(3) 0.171(5) Uani 0.834(8) 1 d . U P B 2
C52 C 0.2656(8) -0.0896(9) 0.5868(3) 0.093(3) Uani 0.834(8) 1 d . U P B 2
H52A H 0.232294 -0.141332 0.606038 0.139 Uiso 0.834(8) 1 calc R . P B 2
H52B H 0.246420 -0.117823 0.559604 0.139 Uiso 0.834(8) 1 calc R . P B 2
H52C H 0.241486 -0.006250 0.589739 0.139 Uiso 0.834(8) 1 calc R . P B 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 Cl2 2.3696(9) . ?
Pd1 P1 2.3233(10) . ?
Pd1 P2 2.3090(10) . ?
Pd1 C1 1.991(4) . ?
P1 C29 1.819(4) . ?
P1 C35 1.820(4) . ?
P1 C41 1.822(4) . ?
P2 C23 1.816(4) . ?
P2 C17 1.822(4) . ?
P2 C11 1.830(4) . ?
Cl1 C10 1.733(4) . ?
O2 C2 1.216(5) . ?
O1 C9 1.215(6) . ?
C34 H34 0.9300 . ?
C34 C29 1.382(5) . ?
C34 C33 1.390(6) . ?
C29 C30 1.400(5) . ?
C36 H36 0.9300 . ?
C36 C35 1.393(6) . ?
C36 C37 1.386(5) . ?
C1 C2 1.476(5) . ?
C1 C10 1.341(6) . ?
C40 H40 0.9300 . ?
C40 C35 1.397(6) . ?
C40 C39 1.399(5) . ?
C30 H30 0.9300 . ?
C30 C31 1.389(6) . ?
C2 C3 1.505(5) . ?
C23 C28 1.396(5) . ?
C23 C24 1.391(6) . ?
C38 H38 0.9300 . ?
C38 C37 1.373(6) . ?
C38 C39 1.378(6) . ?
C17 C22 1.389(5) . ?
C17 C18 1.384(6) . ?
C46 H46 0.9300 . ?
C46 C41 1.386(5) . ?
C46 C45 1.386(6) . ?
C42 H42 0.9300 . ?
C42 C41 1.396(6) . ?
C42 C43 1.382(6) . ?
C28 H28 0.9300 . ?
C28 C27 1.382(6) . ?
C11 C16 1.383(7) . ?
C11 C12 1.383(7) . ?
C22 H22 0.9300 . ?
C22 C21 1.389(6) . ?
C24 H24 0.9300 . ?
C24 C25 1.385(6) . ?
C10 C9 1.491(5) . ?
C27 H27 0.9300 . ?
C27 C26 1.385(6) . ?
C37 H37 0.9300 . ?
C33 H33 0.9300 . ?
C33 C32 1.378(7) . ?
C39 H39 0.9300 . ?
C31 H31 0.9300 . ?
C31 C32 1.377(6) . ?
C26 H26 0.9300 . ?
C26 C25 1.373(6) . ?
C3 C8 1.386(7) . ?
C3 C4 1.389(6) . ?
C21 H21 0.9300 . ?
C21 C20 1.381(7) . ?
C32 H32 0.9300 . ?
C8 C9 1.479(7) . ?
C8 C7 1.399(6) . ?
C43 H43 0.9300 . ?
C43 C44 1.374(7) . ?
C45 H45 0.9300 . ?
C45 C44 1.379(7) . ?
C4 H4 0.9300 . ?
C4 C5 1.393(7) . ?
C25 H25 0.9300 . ?
C18 H18 0.9300 . ?
C18 C19 1.385(6) . ?
C16 H16 0.9300 . ?
C16 C15 1.399(6) . ?
C44 H44 0.9300 . ?
C12 H12 0.9300 . ?
C12 C13 1.383(7) . ?
C5 H5 0.9300 . ?
C5 C6 1.353(9) . ?
C20 H20 0.9300 . ?
C20 C19 1.378(7) . ?
C7 H7 0.9300 . ?
C7 C6 1.371(8) . ?
C19 H19 0.9300 . ?
C15 H15 0.9300 . ?
C15 C14 1.405(9) . ?
C6 H6 0.9300 . ?
C14 H14 0.9300 . ?
C14 C13 1.344(9) . ?
C13 H13 0.9300 . ?
O3 C47 1.240(13) . ?
C47 C49 1.364(15) . ?
C47 C48 1.400(16) . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C50 C51 1.383(11) . ?
C50 O4 1.236(11) . ?
C50 C52 1.447(13) . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Pd1 Cl2 90.63(3) . . ?
P2 Pd1 Cl2 88.61(3) . . ?
P2 Pd1 P1 176.68(4) . . ?
C1 Pd1 Cl2 179.86(13) . . ?
C1 Pd1 P1 89.47(11) . . ?
C1 Pd1 P2 91.30(11) . . ?
C29 P1 Pd1 114.40(13) . . ?
C29 P1 C35 104.69(18) . . ?
C29 P1 C41 107.08(18) . . ?
C35 P1 Pd1 114.98(12) . . ?
C35 P1 C41 104.90(17) . . ?
C41 P1 Pd1 110.06(13) . . ?
C23 P2 Pd1 112.52(13) . . ?
C23 P2 C17 108.14(18) . . ?
C23 P2 C11 103.42(19) . . ?
C17 P2 Pd1 108.04(13) . . ?
C17 P2 C11 103.77(19) . . ?
C11 P2 Pd1 120.13(13) . . ?
C29 C34 H34 120.1 . . ?
C29 C34 C33 119.8(4) . . ?
C33 C34 H34 120.1 . . ?
C34 C29 P1 122.0(3) . . ?
C34 C29 C30 119.4(4) . . ?
C30 C29 P1 118.6(3) . . ?
C35 C36 H36 119.7 . . ?
C37 C36 H36 119.7 . . ?
C37 C36 C35 120.7(4) . . ?
C2 C1 Pd1 116.0(3) . . ?
C10 C1 Pd1 124.7(3) . . ?
C10 C1 C2 119.2(3) . . ?
C35 C40 H40 120.1 . . ?
C35 C40 C39 119.7(4) . . ?
C39 C40 H40 120.1 . . ?
C36 C35 P1 120.4(3) . . ?
C36 C35 C40 118.9(3) . . ?
C40 C35 P1 120.1(3) . . ?
C29 C30 H30 119.9 . . ?
C31 C30 C29 120.3(4) . . ?
C31 C30 H30 119.9 . . ?
O2 C2 C1 121.3(3) . . ?
O2 C2 C3 120.2(4) . . ?
C1 C2 C3 118.4(4) . . ?
C28 C23 P2 120.2(3) . . ?
C24 C23 P2 120.8(3) . . ?
C24 C23 C28 118.9(4) . . ?
C37 C38 H38 119.8 . . ?
C37 C38 C39 120.4(4) . . ?
C39 C38 H38 119.8 . . ?
C22 C17 P2 123.6(3) . . ?
C18 C17 P2 117.0(3) . . ?
C18 C17 C22 119.4(4) . . ?
C41 C46 H46 119.8 . . ?
C45 C46 H46 119.8 . . ?
C45 C46 C41 120.4(4) . . ?
C41 C42 H42 119.8 . . ?
C43 C42 H42 119.8 . . ?
C43 C42 C41 120.4(4) . . ?
C23 C28 H28 119.8 . . ?
C27 C28 C23 120.3(4) . . ?
C27 C28 H28 119.8 . . ?
C16 C11 P2 118.9(3) . . ?
C16 C11 C12 118.9(4) . . ?
C12 C11 P2 122.1(4) . . ?
C46 C41 P1 123.0(3) . . ?
C46 C41 C42 118.9(4) . . ?
C42 C41 P1 118.1(3) . . ?
C17 C22 H22 120.2 . . ?
C17 C22 C21 119.6(4) . . ?
C21 C22 H22 120.2 . . ?
C23 C24 H24 119.8 . . ?
C25 C24 C23 120.4(4) . . ?
C25 C24 H24 119.8 . . ?
C1 C10 Cl1 121.0(3) . . ?
C1 C10 C9 124.5(4) . . ?
C9 C10 Cl1 114.4(3) . . ?
C28 C27 H27 120.0 . . ?
C28 C27 C26 120.1(4) . . ?
C26 C27 H27 120.0 . . ?
C36 C37 H37 120.0 . . ?
C38 C37 C36 120.0(4) . . ?
C38 C37 H37 120.0 . . ?
C34 C33 H33 119.8 . . ?
C32 C33 C34 120.5(4) . . ?
C32 C33 H33 119.8 . . ?
C40 C39 H39 119.9 . . ?
C38 C39 C40 120.2(4) . . ?
C38 C39 H39 119.9 . . ?
C30 C31 H31 120.2 . . ?
C32 C31 C30 119.7(4) . . ?
C32 C31 H31 120.2 . . ?
C27 C26 H26 120.0 . . ?
C25 C26 C27 120.1(4) . . ?
C25 C26 H26 120.0 . . ?
C8 C3 C2 119.8(4) . . ?
C8 C3 C4 120.3(4) . . ?
C4 C3 C2 119.8(4) . . ?
C22 C21 H21 119.7 . . ?
C20 C21 C22 120.5(4) . . ?
C20 C21 H21 119.7 . . ?
C33 C32 H32 119.8 . . ?
C31 C32 C33 120.3(4) . . ?
C31 C32 H32 119.8 . . ?
C3 C8 C9 121.5(4) . . ?
C3 C8 C7 119.4(5) . . ?
C7 C8 C9 119.1(5) . . ?
C42 C43 H43 120.1 . . ?
C44 C43 C42 119.8(4) . . ?
C44 C43 H43 120.1 . . ?
O1 C9 C10 121.9(4) . . ?
O1 C9 C8 122.3(4) . . ?
C8 C9 C10 115.8(4) . . ?
C46 C45 H45 120.1 . . ?
C44 C45 C46 119.7(4) . . ?
C44 C45 H45 120.1 . . ?
C3 C4 H4 120.6 . . ?
C3 C4 C5 118.9(5) . . ?
C5 C4 H4 120.6 . . ?
C24 C25 H25 119.9 . . ?
C26 C25 C24 120.3(4) . . ?
C26 C25 H25 119.9 . . ?
C17 C18 H18 119.6 . . ?
C17 C18 C19 120.7(4) . . ?
C19 C18 H18 119.6 . . ?
C11 C16 H16 120.0 . . ?
C11 C16 C15 120.0(5) . . ?
C15 C16 H16 120.0 . . ?
C43 C44 C45 120.6(4) . . ?
C43 C44 H44 119.7 . . ?
C45 C44 H44 119.7 . . ?
C11 C12 H12 119.3 . . ?
C11 C12 C13 121.4(6) . . ?
C13 C12 H12 119.3 . . ?
C4 C5 H5 119.6 . . ?
C6 C5 C4 120.7(5) . . ?
C6 C5 H5 119.6 . . ?
C21 C20 H20 120.0 . . ?
C19 C20 C21 120.0(4) . . ?
C19 C20 H20 120.0 . . ?
C8 C7 H7 120.2 . . ?
C6 C7 C8 119.6(5) . . ?
C6 C7 H7 120.2 . . ?
C18 C19 H19 120.1 . . ?
C20 C19 C18 119.8(4) . . ?
C20 C19 H19 120.1 . . ?
C16 C15 H15 120.5 . . ?
C16 C15 C14 119.0(6) . . ?
C14 C15 H15 120.5 . . ?
C5 C6 C7 121.1(5) . . ?
C5 C6 H6 119.4 . . ?
C7 C6 H6 119.4 . . ?
C15 C14 H14 119.6 . . ?
C13 C14 C15 120.8(5) . . ?
C13 C14 H14 119.6 . . ?
C12 C13 H13 120.1 . . ?
C14 C13 C12 119.8(6) . . ?
C14 C13 H13 120.1 . . ?
O3 C47 C49 118.8(11) . . ?
O3 C47 C48 111.5(11) . . ?
C49 C47 C48 129.3(11) . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C51 C50 C52 121.5(9) . . ?
O4 C50 C51 119.4(10) . . ?
O4 C50 C52 119.0(10) . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C50 C52 H52A 109.5 . . ?
C50 C52 H52B 109.5 . . ?
C50 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?

_olex2_exptl_crystal_mounting_method loops
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.253
_oxdiff_exptl_absorpt_empirical_full_min 0.703
_exptl_crystal_recrystallization_method Sublimation
####################################################################### 
# 
# 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_shimomoto_autored_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2191472'
loop_
_audit_author_name
_audit_author_address
'Hiroaki Shimomoto'
;Ehime University
Japan
;
_audit_update_record             
;
2022-09-15 deposited with the CCDC.	2023-01-30 downloaded from the CCDC.
;
_audit_creation_date             2022-08-10
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C44 H32 Cl2 Fe O2 P2 Pd, C H Cl3'
_chemical_formula_sum            'C45 H33 Cl5 Fe O2 P2 Pd'
_chemical_formula_weight         1007.15
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         Pd1Fe1Cl2P2O2C44H32
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 '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'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   32.1117(4)
_cell_length_b                   12.4315(2)
_cell_length_c                   10.06140(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4016.48(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    47264
_cell_measurement_temperature    100
_cell_measurement_theta_max      31.2870
_cell_measurement_theta_min      1.7410
_shelx_estimated_absorpt_T_max   0.963
_shelx_estimated_absorpt_T_min   0.743
_exptl_absorpt_coefficient_mu    1.261
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74818
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.666
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2024
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0485
_diffrn_reflns_av_unetI/netI     0.0300
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            66287
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.998
_diffrn_reflns_theta_min         1.757
_diffrn_ambient_temperature      100
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 7.111
_diffrn_detector_type            'Rigaku Saturn724+ area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -110.00  70.00   0.50    2.00    --  -20.00  45.00   0.00  360
  2  ω   -110.00  70.00   0.50    2.00    --  -20.00  45.00  90.00  360
  3  ω   -110.00  70.00   0.50    2.00    --  -20.00  45.00 180.00  360
  4  ω   -110.00  70.00   0.50    2.00    --  -20.00  45.00 270.00  360
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  'Rigaku Varimax with Saturn'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0034268000
_diffrn_orient_matrix_UB_12      -0.0562797000
_diffrn_orient_matrix_UB_13      -0.0035166000
_diffrn_orient_matrix_UB_21      0.0216718000
_diffrn_orient_matrix_UB_22      0.0090817000
_diffrn_orient_matrix_UB_23      -0.0075988000
_diffrn_orient_matrix_UB_31      0.0025262000
_diffrn_orient_matrix_UB_32      -0.0018275000
_diffrn_orient_matrix_UB_33      0.0700318000
_diffrn_radiation_collimation    0.3
_diffrn_radiation_monochromator  'multi-layer mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'rotating anode X-ray generator'
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_target            Mo
_diffrn_source_type              'MicroMax 007'
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.886
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.991
_reflns_number_gt                9203
_reflns_number_total             9671
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrystalClear-SM Expert 2.1 b46 (Rigaku, 2016)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.392
_refine_diff_density_min         -0.415
_refine_diff_density_rms         0.069
_refine_ls_abs_structure_details 
;
 Flack x determined using 4016 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.009(7)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     505
_refine_ls_number_reflns         9671
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0303
_refine_ls_R_factor_gt           0.0276
_refine_ls_restrained_S_all      1.066
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0233P)²+2.3794P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0549
_refine_ls_wR_factor_ref         0.0558
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Ternary CH refined with riding coordinates:
 C45(H45)
2.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C12(H12), C13(H13), C14(H14), C15(H15),
 C16(H16), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22), C24(H24), C25(H25),
  C26(H26), C27(H27), C28(H28), C30(H30), C31(H31), C32(H32), C33(H33),
 C34(H34), C36(H36), C37(H37), C38(H38), C39(H39), C41(H41), C42(H42), C43(H43),
  C44(H44)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.36824(2) 0.67758(2) 0.51746(3) 0.00928(6) Uani 1 1 d . . . . .
Fe1 Fe 0.34336(2) 0.80742(4) 0.13021(5) 0.01001(10) Uani 1 1 d . . . . .
P1 P 0.35888(3) 0.58747(7) 0.32644(9) 0.00927(17) Uani 1 1 d . . . . .
P2 P 0.39105(3) 0.84372(7) 0.42907(9) 0.00969(18) Uani 1 1 d . . . . .
Cl2 Cl 0.26808(3) 0.63091(8) 0.58186(10) 0.0204(2) Uani 1 1 d . . . . .
Cl1 Cl 0.38213(3) 0.74477(8) 0.73183(9) 0.0199(2) Uani 1 1 d . . . . .
O1 O 0.41021(7) 0.4637(2) 0.6404(3) 0.0191(6) Uani 1 1 d . . . . .
O2 O 0.25096(8) 0.4830(2) 0.7981(3) 0.0224(6) Uani 1 1 d . . . . .
C1 C 0.34500(11) 0.5515(3) 0.6219(4) 0.0124(7) Uani 1 1 d . . . . .
C2 C 0.37453(10) 0.4722(3) 0.6821(4) 0.0125(7) Uani 1 1 d . . . . .
C3 C 0.35923(11) 0.4015(3) 0.7924(3) 0.0127(7) Uani 1 1 d . . . . .
C4 C 0.38657(11) 0.3313(3) 0.8554(4) 0.0138(7) Uani 1 1 d . . . . .
H4 H 0.414672 0.326470 0.826454 0.017 Uiso 1 1 calc R U . . .
C5 C 0.37284(13) 0.2680(3) 0.9608(4) 0.0174(8) Uani 1 1 d . . . . .
H5 H 0.391601 0.220343 1.004063 0.021 Uiso 1 1 calc R U . . .
C6 C 0.33165(12) 0.2745(3) 1.0028(4) 0.0180(8) Uani 1 1 d . . . . .
H6 H 0.322405 0.231830 1.075368 0.022 Uiso 1 1 calc R U . . .
C7 C 0.30406(12) 0.3429(3) 0.9391(4) 0.0170(8) Uani 1 1 d . . . . .
H7 H 0.275880 0.346404 0.967523 0.020 Uiso 1 1 calc R U . . .
C8 C 0.31751(11) 0.4067(3) 0.8331(4) 0.0133(7) Uani 1 1 d . . . . .
C9 C 0.28738(12) 0.4784(3) 0.7646(4) 0.0139(8) Uani 1 1 d . . . . .
C10 C 0.30462(11) 0.5457(3) 0.6566(4) 0.0138(7) Uani 1 1 d . . . . .
C11 C 0.36446(10) 0.9473(3) 0.5251(4) 0.0130(6) Uani 1 1 d . . . . .
C12 C 0.32140(10) 0.9563(3) 0.5157(4) 0.0161(7) Uani 1 1 d . . . . .
H12 H 0.306407 0.909717 0.458109 0.019 Uiso 1 1 calc R U . . .
C13 C 0.30013(13) 1.0330(3) 0.5898(4) 0.0222(9) Uani 1 1 d . . . . .
H13 H 0.270878 1.040920 0.579746 0.027 Uiso 1 1 calc R U . . .
C14 C 0.32145(15) 1.0974(4) 0.6778(4) 0.0296(10) Uani 1 1 d . . . . .
H14 H 0.306787 1.148161 0.730550 0.035 Uiso 1 1 calc R U . . .
C15 C 0.36429(15) 1.0881(4) 0.6894(5) 0.0305(10) Uani 1 1 d . . . . .
H15 H 0.378926 1.132637 0.750277 0.037 Uiso 1 1 calc R U . . .
C16 C 0.38594(13) 1.0143(3) 0.6126(4) 0.0211(8) Uani 1 1 d . . . . .
H16 H 0.415380 1.009332 0.619549 0.025 Uiso 1 1 calc R U . . .
C17 C 0.44658(11) 0.8720(3) 0.4498(4) 0.0122(7) Uani 1 1 d . . . . .
C18 C 0.46975(11) 0.8160(3) 0.5440(4) 0.0185(8) Uani 1 1 d . . . . .
H18 H 0.456924 0.761194 0.595451 0.022 Uiso 1 1 calc R U . . .
C19 C 0.51149(12) 0.8399(3) 0.5630(4) 0.0228(9) Uani 1 1 d . . . . .
H19 H 0.527208 0.800834 0.626742 0.027 Uiso 1 1 calc R U . . .
C20 C 0.53039(12) 0.9205(3) 0.4897(4) 0.0233(10) Uani 1 1 d . . . . .
H20 H 0.558899 0.937332 0.503924 0.028 Uiso 1 1 calc R U . . .
C21 C 0.50755(12) 0.9768(3) 0.3951(4) 0.0217(9) Uani 1 1 d . . . . .
H21 H 0.520468 1.032058 0.344464 0.026 Uiso 1 1 calc R U . . .
C22 C 0.46586(11) 0.9523(3) 0.3746(4) 0.0164(8) Uani 1 1 d . . . . .
H22 H 0.450386 0.990247 0.309215 0.020 Uiso 1 1 calc R U . . .
C23 C 0.33052(10) 0.4598(3) 0.3335(4) 0.0109(7) Uani 1 1 d . . . . .
C24 C 0.35060(11) 0.3687(3) 0.3835(4) 0.0150(7) Uani 1 1 d . . . . .
H24 H 0.378450 0.373980 0.414698 0.018 Uiso 1 1 calc R U . . .
C25 C 0.33008(12) 0.2706(3) 0.3878(4) 0.0166(8) Uani 1 1 d . . . . .
H25 H 0.344019 0.208733 0.420848 0.020 Uiso 1 1 calc R U . . .
C26 C 0.28921(12) 0.2626(3) 0.3439(4) 0.0168(8) Uani 1 1 d . . . . .
H26 H 0.275202 0.195322 0.346461 0.020 Uiso 1 1 calc R U . . .
C27 C 0.26895(12) 0.3531(3) 0.2963(4) 0.0166(8) Uani 1 1 d . . . . .
H27 H 0.240955 0.347717 0.266485 0.020 Uiso 1 1 calc R U . . .
C28 C 0.28935(11) 0.4519(3) 0.2919(4) 0.0137(8) Uani 1 1 d . . . . .
H28 H 0.275130 0.513950 0.260528 0.016 Uiso 1 1 calc R U . . .
C29 C 0.40921(11) 0.5464(3) 0.2591(4) 0.0114(7) Uani 1 1 d . . . . .
C30 C 0.44594(11) 0.5779(3) 0.3230(4) 0.0149(7) Uani 1 1 d . . . . .
H30 H 0.444658 0.623777 0.398440 0.018 Uiso 1 1 calc R U . . .
C31 C 0.48427(12) 0.5423(3) 0.2765(4) 0.0183(8) Uani 1 1 d . . . . .
H31 H 0.509124 0.564217 0.319947 0.022 Uiso 1 1 calc R U . . .
C32 C 0.48638(11) 0.4753(3) 0.1671(4) 0.0178(8) Uani 1 1 d . . . . .
H32 H 0.512635 0.451035 0.135562 0.021 Uiso 1 1 calc R U . . .
C33 C 0.45010(11) 0.4434(3) 0.1036(4) 0.0172(8) Uani 1 1 d . . . . .
H33 H 0.451597 0.397528 0.028168 0.021 Uiso 1 1 calc R U . . .
C34 C 0.41166(11) 0.4780(3) 0.1494(4) 0.0139(7) Uani 1 1 d . . . . .
H34 H 0.386921 0.455032 0.106100 0.017 Uiso 1 1 calc R U . . .
C35 C 0.33113(11) 0.6588(3) 0.1976(4) 0.0114(7) Uani 1 1 d . . . . .
C36 C 0.33753(11) 0.6552(3) 0.0568(3) 0.0119(7) Uani 1 1 d . . . . .
H36 H 0.358253 0.614720 0.011639 0.014 Uiso 1 1 calc R U . . .
C37 C 0.30724(11) 0.7231(3) -0.0031(4) 0.0145(8) Uani 1 1 d . . . . .
H37 H 0.304416 0.736403 -0.095631 0.017 Uiso 1 1 calc R U . . .
C38 C 0.28196(11) 0.7676(3) 0.0985(4) 0.0153(8) Uani 1 1 d . . . . .
H38 H 0.259280 0.815557 0.085511 0.018 Uiso 1 1 calc R U . . .
C39 C 0.29631(10) 0.7284(3) 0.2228(4) 0.0118(7) Uani 1 1 d . . . . .
H39 H 0.284930 0.745124 0.307495 0.014 Uiso 1 1 calc R U . . .
C40 C 0.38205(11) 0.8846(3) 0.2587(4) 0.0111(7) Uani 1 1 d . . . . .
C41 C 0.40492(10) 0.8427(3) 0.1468(4) 0.0125(7) Uani 1 1 d . . . . .
H41 H 0.427040 0.792076 0.150795 0.015 Uiso 1 1 calc R U . . .
C42 C 0.38861(11) 0.8904(3) 0.0293(4) 0.0165(7) Uani 1 1 d . . . . .
H42 H 0.398005 0.877200 -0.058773 0.020 Uiso 1 1 calc R U . . .
C43 C 0.35583(12) 0.9611(3) 0.0662(4) 0.0169(8) Uani 1 1 d . . . . .
H43 H 0.339428 1.002772 0.006833 0.020 Uiso 1 1 calc R U . . .
C44 C 0.35168(12) 0.9593(3) 0.2062(4) 0.0150(8) Uani 1 1 d . . . . .
H44 H 0.332322 0.999961 0.256851 0.018 Uiso 1 1 calc R U . . .
Cl5 Cl 0.48206(3) 0.20532(9) 0.64883(11) 0.0263(2) Uani 1 1 d . . . . .
Cl3 Cl 0.44076(3) 0.22864(9) 0.39529(12) 0.0298(2) Uani 1 1 d . . . . .
Cl4 Cl 0.52717(3) 0.29136(9) 0.42126(11) 0.0269(2) Uani 1 1 d . . . . .
C45 C 0.47865(12) 0.2842(3) 0.5022(5) 0.0230(9) Uani 1 1 d . . . . .
H45 H 0.469834 0.358671 0.527113 0.028 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 P1 2.2447(9) . ?
Pd1 P2 2.3649(9) . ?
Pd1 Cl1 2.3555(9) . ?
Pd1 C1 2.030(4) . ?
Fe1 C35 2.007(4) . ?
Fe1 C36 2.040(3) . ?
Fe1 C37 2.060(3) . ?
Fe1 C38 2.058(3) . ?
Fe1 C39 2.029(3) . ?
Fe1 C40 2.033(4) . ?
Fe1 C41 2.032(3) . ?
Fe1 C42 2.051(3) . ?
Fe1 C43 2.056(4) . ?
Fe1 C44 2.054(4) . ?
P1 C23 1.831(3) . ?
P1 C29 1.826(4) . ?
P1 C35 1.806(4) . ?
P2 C11 1.822(4) . ?
P2 C17 1.829(4) . ?
P2 C40 1.812(4) . ?
Cl2 C10 1.750(4) . ?
O1 C2 1.225(4) . ?
O2 C9 1.218(5) . ?
C1 C2 1.495(5) . ?
C1 C10 1.345(5) . ?
C2 C3 1.499(5) . ?
C3 C4 1.391(5) . ?
C3 C8 1.403(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.392(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.391(5) . ?
C6 H6 0.9500 . ?
C6 C7 1.385(5) . ?
C7 H7 0.9500 . ?
C7 C8 1.397(5) . ?
C8 C9 1.485(5) . ?
C9 C10 1.479(5) . ?
C11 C12 1.391(5) . ?
C11 C16 1.394(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.390(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.376(6) . ?
C14 H14 0.9500 . ?
C14 C15 1.386(6) . ?
C15 H15 0.9500 . ?
C15 C16 1.387(6) . ?
C16 H16 0.9500 . ?
C17 C18 1.392(5) . ?
C17 C22 1.397(5) . ?
C18 H18 0.9500 . ?
C18 C19 1.386(5) . ?
C19 H19 0.9500 . ?
C19 C20 1.384(6) . ?
C20 H20 0.9500 . ?
C20 C21 1.390(6) . ?
C21 H21 0.9500 . ?
C21 C22 1.388(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.397(5) . ?
C23 C28 1.390(5) . ?
C24 H24 0.9500 . ?
C24 C25 1.387(5) . ?
C25 H25 0.9500 . ?
C25 C26 1.388(5) . ?
C26 H26 0.9500 . ?
C26 C27 1.385(5) . ?
C27 H27 0.9500 . ?
C27 C28 1.394(5) . ?
C28 H28 0.9500 . ?
C29 C30 1.399(5) . ?
C29 C34 1.395(5) . ?
C30 H30 0.9500 . ?
C30 C31 1.389(5) . ?
C31 H31 0.9500 . ?
C31 C32 1.382(6) . ?
C32 H32 0.9500 . ?
C32 C33 1.387(5) . ?
C33 H33 0.9500 . ?
C33 C34 1.386(5) . ?
C34 H34 0.9500 . ?
C35 C36 1.432(5) . ?
C35 C39 1.436(5) . ?
C36 H36 0.9500 . ?
C36 C37 1.422(5) . ?
C37 H37 0.9500 . ?
C37 C38 1.417(5) . ?
C38 H38 0.9500 . ?
C38 C39 1.420(5) . ?
C39 H39 0.9500 . ?
C40 C41 1.442(5) . ?
C40 C44 1.446(5) . ?
C41 H41 0.9500 . ?
C41 C42 1.422(5) . ?
C42 H42 0.9500 . ?
C42 C43 1.421(5) . ?
C43 H43 0.9500 . ?
C43 C44 1.414(5) . ?
C44 H44 0.9500 . ?
Cl5 C45 1.775(4) . ?
Cl3 C45 1.765(4) . ?
Cl4 C45 1.760(4) . ?
C45 H45 1.0000 . ?

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
P1 Pd1 P2 98.94(3) . . ?
P1 Pd1 Cl1 170.50(4) . . ?
Cl1 Pd1 P2 88.63(3) . . ?
C1 Pd1 P1 90.50(11) . . ?
C1 Pd1 P2 169.47(10) . . ?
C1 Pd1 Cl1 82.49(11) . . ?
C35 Fe1 C36 41.42(14) . . ?
C35 Fe1 C37 68.98(14) . . ?
C35 Fe1 C38 69.12(14) . . ?
C35 Fe1 C39 41.70(14) . . ?
C35 Fe1 C40 109.84(14) . . ?
C35 Fe1 C41 111.19(15) . . ?
C35 Fe1 C42 140.25(15) . . ?
C35 Fe1 C43 178.50(15) . . ?
C35 Fe1 C44 138.24(15) . . ?
C36 Fe1 C37 40.59(14) . . ?
C36 Fe1 C38 68.46(14) . . ?
C36 Fe1 C42 110.63(15) . . ?
C36 Fe1 C43 140.07(15) . . ?
C36 Fe1 C44 177.67(15) . . ?
C38 Fe1 C37 40.27(14) . . ?
C39 Fe1 C36 69.43(14) . . ?
C39 Fe1 C37 68.49(14) . . ?
C39 Fe1 C38 40.66(14) . . ?
C39 Fe1 C40 113.05(14) . . ?
C39 Fe1 C41 142.32(15) . . ?
C39 Fe1 C42 176.89(15) . . ?
C39 Fe1 C43 137.65(15) . . ?
C39 Fe1 C44 111.78(15) . . ?
C40 Fe1 C36 136.38(14) . . ?
C40 Fe1 C37 176.43(15) . . ?
C40 Fe1 C38 142.90(15) . . ?
C40 Fe1 C42 69.18(15) . . ?
C40 Fe1 C43 68.98(15) . . ?
C40 Fe1 C44 41.43(14) . . ?
C41 Fe1 C36 108.62(14) . . ?
C41 Fe1 C37 135.33(15) . . ?
C41 Fe1 C38 175.49(15) . . ?
C41 Fe1 C40 41.54(14) . . ?
C41 Fe1 C42 40.77(15) . . ?
C41 Fe1 C43 68.62(15) . . ?
C41 Fe1 C44 69.17(14) . . ?
C42 Fe1 C37 109.41(15) . . ?
C42 Fe1 C38 136.29(16) . . ?
C42 Fe1 C43 40.49(15) . . ?
C42 Fe1 C44 68.28(15) . . ?
C43 Fe1 C37 112.26(15) . . ?
C43 Fe1 C38 111.19(15) . . ?
C44 Fe1 C37 141.56(15) . . ?
C44 Fe1 C38 113.80(15) . . ?
C44 Fe1 C43 40.26(15) . . ?
C23 P1 Pd1 117.78(12) . . ?
C29 P1 Pd1 109.80(12) . . ?
C29 P1 C23 102.25(16) . . ?
C35 P1 Pd1 115.84(12) . . ?
C35 P1 C23 102.00(16) . . ?
C35 P1 C29 107.91(16) . . ?
C11 P2 Pd1 105.83(12) . . ?
C11 P2 C17 105.09(16) . . ?
C17 P2 Pd1 115.26(12) . . ?
C40 P2 Pd1 123.48(12) . . ?
C40 P2 C11 103.21(18) . . ?
C40 P2 C17 102.09(16) . . ?
C2 C1 Pd1 119.0(2) . . ?
C10 C1 Pd1 122.0(3) . . ?
C10 C1 C2 118.1(3) . . ?
O1 C2 C1 120.8(3) . . ?
O1 C2 C3 120.6(3) . . ?
C1 C2 C3 118.6(3) . . ?
C4 C3 C2 119.9(3) . . ?
C4 C3 C8 119.9(3) . . ?
C8 C3 C2 120.2(3) . . ?
C3 C4 H4 119.9 . . ?
C3 C4 C5 120.1(3) . . ?
C5 C4 H4 119.9 . . ?
C4 C5 H5 120.0 . . ?
C6 C5 C4 120.0(4) . . ?
C6 C5 H5 120.0 . . ?
C5 C6 H6 119.9 . . ?
C7 C6 C5 120.2(4) . . ?
C7 C6 H6 119.9 . . ?
C6 C7 H7 119.9 . . ?
C6 C7 C8 120.2(4) . . ?
C8 C7 H7 119.9 . . ?
C3 C8 C9 120.9(3) . . ?
C7 C8 C3 119.5(3) . . ?
C7 C8 C9 119.6(3) . . ?
O2 C9 C8 121.7(3) . . ?
O2 C9 C10 122.4(3) . . ?
C10 C9 C8 115.9(3) . . ?
C1 C10 Cl2 120.2(3) . . ?
C1 C10 C9 125.5(3) . . ?
C9 C10 Cl2 114.0(3) . . ?
C12 C11 P2 119.1(3) . . ?
C12 C11 C16 119.1(4) . . ?
C16 C11 P2 121.7(3) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 C11 120.5(4) . . ?
C13 C12 H12 119.8 . . ?
C12 C13 H13 120.0 . . ?
C14 C13 C12 120.0(4) . . ?
C14 C13 H13 120.0 . . ?
C13 C14 H14 120.0 . . ?
C13 C14 C15 120.0(4) . . ?
C15 C14 H14 120.0 . . ?
C14 C15 H15 119.8 . . ?
C14 C15 C16 120.4(4) . . ?
C16 C15 H15 119.8 . . ?
C11 C16 H16 120.0 . . ?
C15 C16 C11 120.0(4) . . ?
C15 C16 H16 120.0 . . ?
C18 C17 P2 120.2(3) . . ?
C18 C17 C22 119.3(3) . . ?
C22 C17 P2 120.5(3) . . ?
C17 C18 H18 119.9 . . ?
C19 C18 C17 120.3(4) . . ?
C19 C18 H18 119.9 . . ?
C18 C19 H19 119.8 . . ?
C20 C19 C18 120.4(4) . . ?
C20 C19 H19 119.8 . . ?
C19 C20 H20 120.1 . . ?
C19 C20 C21 119.9(4) . . ?
C21 C20 H20 120.1 . . ?
C20 C21 H21 120.0 . . ?
C22 C21 C20 120.0(4) . . ?
C22 C21 H21 120.0 . . ?
C17 C22 H22 119.9 . . ?
C21 C22 C17 120.3(4) . . ?
C21 C22 H22 119.9 . . ?
C24 C23 P1 119.1(3) . . ?
C28 C23 P1 121.5(3) . . ?
C28 C23 C24 119.4(3) . . ?
C23 C24 H24 119.8 . . ?
C25 C24 C23 120.3(3) . . ?
C25 C24 H24 119.8 . . ?
C24 C25 H25 119.9 . . ?
C24 C25 C26 120.1(4) . . ?
C26 C25 H25 119.9 . . ?
C25 C26 H26 120.1 . . ?
C27 C26 C25 119.7(3) . . ?
C27 C26 H26 120.1 . . ?
C26 C27 H27 119.8 . . ?
C26 C27 C28 120.4(3) . . ?
C28 C27 H27 119.8 . . ?
C23 C28 C27 120.0(3) . . ?
C23 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
C30 C29 P1 119.8(3) . . ?
C34 C29 P1 120.9(3) . . ?
C34 C29 C30 119.1(3) . . ?
C29 C30 H30 119.9 . . ?
C31 C30 C29 120.2(3) . . ?
C31 C30 H30 119.9 . . ?
C30 C31 H31 119.9 . . ?
C32 C31 C30 120.3(4) . . ?
C32 C31 H31 119.9 . . ?
C31 C32 H32 120.1 . . ?
C31 C32 C33 119.9(4) . . ?
C33 C32 H32 120.1 . . ?
C32 C33 H33 119.8 . . ?
C34 C33 C32 120.4(4) . . ?
C34 C33 H33 119.8 . . ?
C29 C34 H34 119.9 . . ?
C33 C34 C29 120.2(3) . . ?
C33 C34 H34 119.9 . . ?
P1 C35 Fe1 126.73(19) . . ?
C36 C35 Fe1 70.5(2) . . ?
C36 C35 P1 128.6(3) . . ?
C36 C35 C39 107.8(3) . . ?
C39 C35 Fe1 69.97(19) . . ?
C39 C35 P1 123.6(3) . . ?
Fe1 C36 H36 126.9 . . ?
C35 C36 Fe1 68.0(2) . . ?
C35 C36 H36 126.2 . . ?
C37 C36 Fe1 70.4(2) . . ?
C37 C36 C35 107.6(3) . . ?
C37 C36 H36 126.2 . . ?
Fe1 C37 H37 127.1 . . ?
C36 C37 Fe1 68.96(19) . . ?
C36 C37 H37 125.7 . . ?
C38 C37 Fe1 69.8(2) . . ?
C38 C37 C36 108.5(3) . . ?
C38 C37 H37 125.7 . . ?
Fe1 C38 H38 127.2 . . ?
C37 C38 Fe1 69.9(2) . . ?
C37 C38 H38 125.8 . . ?
C37 C38 C39 108.4(3) . . ?
C39 C38 Fe1 68.58(19) . . ?
C39 C38 H38 125.8 . . ?
Fe1 C39 H39 126.3 . . ?
C35 C39 Fe1 68.3(2) . . ?
C35 C39 H39 126.2 . . ?
C38 C39 Fe1 70.8(2) . . ?
C38 C39 C35 107.7(3) . . ?
C38 C39 H39 126.2 . . ?
P2 C40 Fe1 124.51(18) . . ?
C41 C40 Fe1 69.17(19) . . ?
C41 C40 P2 123.8(3) . . ?
C41 C40 C44 106.9(3) . . ?
C44 C40 Fe1 70.0(2) . . ?
C44 C40 P2 129.3(3) . . ?
Fe1 C41 H41 126.0 . . ?
C40 C41 Fe1 69.29(19) . . ?
C40 C41 H41 125.9 . . ?
C42 C41 Fe1 70.34(19) . . ?
C42 C41 C40 108.1(3) . . ?
C42 C41 H41 125.9 . . ?
Fe1 C42 H42 126.9 . . ?
C41 C42 Fe1 68.9(2) . . ?
C41 C42 H42 125.9 . . ?
C43 C42 Fe1 69.9(2) . . ?
C43 C42 C41 108.2(3) . . ?
C43 C42 H42 125.9 . . ?
Fe1 C43 H43 126.5 . . ?
C42 C43 Fe1 69.6(2) . . ?
C42 C43 H43 125.7 . . ?
C44 C43 Fe1 69.8(2) . . ?
C44 C43 C42 108.7(4) . . ?
C44 C43 H43 125.7 . . ?
Fe1 C44 H44 127.2 . . ?
C40 C44 Fe1 68.5(2) . . ?
C40 C44 H44 125.9 . . ?
C43 C44 Fe1 69.9(2) . . ?
C43 C44 C40 108.1(3) . . ?
C43 C44 H44 125.9 . . ?
Cl5 C45 H45 108.7 . . ?
Cl3 C45 Cl5 109.4(2) . . ?
Cl3 C45 H45 108.7 . . ?
Cl4 C45 Cl5 111.0(2) . . ?
Cl4 C45 Cl3 110.4(2) . . ?
Cl4 C45 H45 108.7 . . ?

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 P1 C23 C24 -75.6(3) . . . . ?
Pd1 P1 C23 C28 103.5(3) . . . . ?
Pd1 P1 C29 C30 -3.6(3) . . . . ?
Pd1 P1 C29 C34 172.1(3) . . . . ?
Pd1 P1 C35 Fe1 50.7(3) . . . . ?
Pd1 P1 C35 C36 144.3(3) . . . . ?
Pd1 P1 C35 C39 -38.3(3) . . . . ?
Pd1 P2 C11 C12 -65.8(3) . . . . ?
Pd1 P2 C11 C16 111.1(3) . . . . ?
Pd1 P2 C17 C18 -18.4(3) . . . . ?
Pd1 P2 C17 C22 163.8(3) . . . . ?
Pd1 P2 C40 Fe1 10.9(3) . . . . ?
Pd1 P2 C40 C41 -75.7(3) . . . . ?
Pd1 P2 C40 C44 102.5(3) . . . . ?
Pd1 C1 C2 O1 -20.7(5) . . . . ?
Pd1 C1 C2 C3 160.8(3) . . . . ?
Pd1 C1 C10 Cl2 14.5(4) . . . . ?
Pd1 C1 C10 C9 -159.6(3) . . . . ?
Fe1 C35 C36 C37 -59.6(2) . . . . ?
Fe1 C35 C39 C38 60.1(2) . . . . ?
Fe1 C36 C37 C38 -58.7(2) . . . . ?
Fe1 C37 C38 C39 -57.9(2) . . . . ?
Fe1 C38 C39 C35 -58.6(2) . . . . ?
Fe1 C40 C41 C42 59.9(2) . . . . ?
Fe1 C40 C44 C43 -58.9(3) . . . . ?
Fe1 C41 C42 C43 59.0(2) . . . . ?
Fe1 C42 C43 C44 59.0(3) . . . . ?
Fe1 C43 C44 C40 58.0(2) . . . . ?
P1 C23 C24 C25 -178.9(3) . . . . ?
P1 C23 C28 C27 178.8(3) . . . . ?
P1 C29 C30 C31 176.6(3) . . . . ?
P1 C29 C34 C33 -176.8(3) . . . . ?
P1 C35 C36 Fe1 -122.0(3) . . . . ?
P1 C35 C36 C37 178.5(3) . . . . ?
P1 C35 C39 Fe1 121.5(3) . . . . ?
P1 C35 C39 C38 -178.4(3) . . . . ?
P2 C11 C12 C13 178.6(3) . . . . ?
P2 C11 C16 C15 -176.4(3) . . . . ?
P2 C17 C18 C19 -177.8(3) . . . . ?
P2 C17 C22 C21 177.0(3) . . . . ?
P2 C40 C41 Fe1 118.3(3) . . . . ?
P2 C40 C41 C42 178.2(2) . . . . ?
P2 C40 C44 Fe1 -118.8(3) . . . . ?
P2 C40 C44 C43 -177.7(3) . . . . ?
O1 C2 C3 C4 5.0(5) . . . . ?
O1 C2 C3 C8 -175.5(3) . . . . ?
O2 C9 C10 Cl2 -0.3(5) . . . . ?
O2 C9 C10 C1 174.1(4) . . . . ?
C1 C2 C3 C4 -176.4(3) . . . . ?
C1 C2 C3 C8 3.0(5) . . . . ?
C2 C1 C10 Cl2 -176.1(3) . . . . ?
C2 C1 C10 C9 9.8(5) . . . . ?
C2 C3 C4 C5 177.9(3) . . . . ?
C2 C3 C8 C7 -177.9(3) . . . . ?
C2 C3 C8 C9 2.6(5) . . . . ?
C3 C4 C5 C6 0.4(5) . . . . ?
C3 C8 C9 O2 179.3(4) . . . . ?
C3 C8 C9 C10 -2.4(5) . . . . ?
C4 C3 C8 C7 1.6(5) . . . . ?
C4 C3 C8 C9 -178.0(3) . . . . ?
C4 C5 C6 C7 0.7(6) . . . . ?
C5 C6 C7 C8 -0.7(6) . . . . ?
C6 C7 C8 C3 -0.5(6) . . . . ?
C6 C7 C8 C9 179.1(3) . . . . ?
C7 C8 C9 O2 -0.3(5) . . . . ?
C7 C8 C9 C10 178.1(3) . . . . ?
C8 C3 C4 C5 -1.5(5) . . . . ?
C8 C9 C10 Cl2 -178.6(3) . . . . ?
C8 C9 C10 C1 -4.2(5) . . . . ?
C10 C1 C2 O1 169.6(3) . . . . ?
C10 C1 C2 C3 -9.0(5) . . . . ?
C11 P2 C17 C18 97.7(3) . . . . ?
C11 P2 C17 C22 -80.2(3) . . . . ?
C11 P2 C40 Fe1 -108.5(2) . . . . ?
C11 P2 C40 C41 164.9(3) . . . . ?
C11 P2 C40 C44 -16.9(4) . . . . ?
C11 C12 C13 C14 -2.9(6) . . . . ?
C12 C11 C16 C15 0.4(6) . . . . ?
C12 C13 C14 C15 2.0(6) . . . . ?
C13 C14 C15 C16 0.1(7) . . . . ?
C14 C15 C16 C11 -1.3(7) . . . . ?
C16 C11 C12 C13 1.7(6) . . . . ?
C17 P2 C11 C12 171.8(3) . . . . ?
C17 P2 C11 C16 -11.4(4) . . . . ?
C17 P2 C40 Fe1 142.6(2) . . . . ?
C17 P2 C40 C41 56.0(3) . . . . ?
C17 P2 C40 C44 -125.8(3) . . . . ?
C17 C18 C19 C20 0.7(6) . . . . ?
C18 C17 C22 C21 -0.9(5) . . . . ?
C18 C19 C20 C21 -0.9(6) . . . . ?
C19 C20 C21 C22 0.1(6) . . . . ?
C20 C21 C22 C17 0.7(6) . . . . ?
C22 C17 C18 C19 0.1(6) . . . . ?
C23 P1 C29 C30 -129.4(3) . . . . ?
C23 P1 C29 C34 46.3(3) . . . . ?
C23 P1 C35 Fe1 179.9(2) . . . . ?
C23 P1 C35 C36 -86.4(3) . . . . ?
C23 P1 C35 C39 90.9(3) . . . . ?
C23 C24 C25 C26 -0.8(6) . . . . ?
C24 C23 C28 C27 -2.1(6) . . . . ?
C24 C25 C26 C27 -0.3(6) . . . . ?
C25 C26 C27 C28 0.2(6) . . . . ?
C26 C27 C28 C23 1.0(6) . . . . ?
C28 C23 C24 C25 2.0(6) . . . . ?
C29 P1 C23 C24 44.9(3) . . . . ?
C29 P1 C23 C28 -136.0(3) . . . . ?
C29 P1 C35 Fe1 -72.8(3) . . . . ?
C29 P1 C35 C36 20.8(4) . . . . ?
C29 P1 C35 C39 -161.8(3) . . . . ?
C29 C30 C31 C32 -0.3(6) . . . . ?
C30 C29 C34 C33 -1.0(5) . . . . ?
C30 C31 C32 C33 0.0(6) . . . . ?
C31 C32 C33 C34 -0.3(6) . . . . ?
C32 C33 C34 C29 0.8(6) . . . . ?
C34 C29 C30 C31 0.8(5) . . . . ?
C35 P1 C23 C24 156.4(3) . . . . ?
C35 P1 C23 C28 -24.5(3) . . . . ?
C35 P1 C29 C30 123.5(3) . . . . ?
C35 P1 C29 C34 -60.8(3) . . . . ?
C35 C36 C37 Fe1 58.1(2) . . . . ?
C35 C36 C37 C38 -0.6(4) . . . . ?
C36 C35 C39 Fe1 -60.7(2) . . . . ?
C36 C35 C39 C38 -0.6(4) . . . . ?
C36 C37 C38 Fe1 58.2(2) . . . . ?
C36 C37 C38 C39 0.3(4) . . . . ?
C37 C38 C39 Fe1 58.8(2) . . . . ?
C37 C38 C39 C35 0.2(4) . . . . ?
C39 C35 C36 Fe1 60.3(2) . . . . ?
C39 C35 C36 C37 0.8(4) . . . . ?
C40 P2 C11 C12 65.2(3) . . . . ?
C40 P2 C11 C16 -118.0(3) . . . . ?
C40 P2 C17 C18 -154.8(3) . . . . ?
C40 P2 C17 C22 27.3(3) . . . . ?
C40 C41 C42 Fe1 -59.2(2) . . . . ?
C40 C41 C42 C43 -0.2(4) . . . . ?
C41 C40 C44 Fe1 59.6(2) . . . . ?
C41 C40 C44 C43 0.7(4) . . . . ?
C41 C42 C43 Fe1 -58.4(2) . . . . ?
C41 C42 C43 C44 0.6(4) . . . . ?
C42 C43 C44 Fe1 -58.9(3) . . . . ?
C42 C43 C44 C40 -0.8(4) . . . . ?
C44 C40 C41 Fe1 -60.2(2) . . . . ?
C44 C40 C41 C42 -0.3(4) . . . . ?

_olex2_exptl_crystal_mounting_method loop
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.868
_oxdiff_exptl_absorpt_empirical_full_min 0.816
####################################################################### 
# 
# 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_miyanog17_autored
_database_code_depnum_ccdc_archive 'CCDC 2207432'
loop_
_audit_author_name
_audit_author_address
'Hiroaki Shimomoto'
;Ehime University
Japan
;
_audit_update_record             
;
2022-09-15 deposited with the CCDC.	2023-01-30 downloaded from the CCDC.
;
_audit_creation_date             2022-09-15
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C59 H42 Cl2 O3 P2 Pd, 0.5(C4 H8 O), 0.5(C4 H10 O)'
_chemical_formula_sum            'C63 H51 Cl2 O4 P2 Pd'
_chemical_formula_weight         1111.28
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C11 H10 N O'
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'
Cl Cl 0.1484 0.1585 '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'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   20.2129(9)
_cell_length_b                   13.6540(4)
_cell_length_c                   20.7338(8)
_cell_angle_alpha                90
_cell_angle_beta                 116.670(5)
_cell_angle_gamma                90
_cell_volume                     5113.4(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    30121
_cell_measurement_temperature    100
_cell_measurement_theta_max      31.2720
_cell_measurement_theta_min      1.8130
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.581
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.53352
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.444
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2284
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1195
_diffrn_reflns_av_unetI/netI     0.0693
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            77041
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.500
_diffrn_reflns_theta_min         1.853
_diffrn_ambient_temperature      100
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 7.111
_diffrn_detector_type            'Rigaku Saturn724+ area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -110.00  70.00   0.50    4.00    --  -20.00  45.00   0.00  360
  2  ω   -110.00  70.00   0.50    4.00    --  -20.00  45.00  90.00  360
  3  ω   -110.00  70.00   0.50    4.00    --  -20.00  45.00 180.00  360
  4  ω   -110.00  70.00   0.50    4.00    --  -20.00  45.00 270.00  360
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  'Rigaku Varimax with Saturn'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0045681000
_diffrn_orient_matrix_UB_12      0.0185605000
_diffrn_orient_matrix_UB_13      0.0337218000
_diffrn_orient_matrix_UB_21      -0.0039599000
_diffrn_orient_matrix_UB_22      0.0484704000
_diffrn_orient_matrix_UB_23      -0.0135713000
_diffrn_orient_matrix_UB_31      -0.0387742000
_diffrn_orient_matrix_UB_32      -0.0026967000
_diffrn_orient_matrix_UB_33      -0.0120105000
_diffrn_radiation_collimation    0.3
_diffrn_radiation_monochromator  'multi-layer mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'rotating anode X-ray generator'
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_target            Mo
_diffrn_source_type              'MicroMax 007'
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7775
_reflns_number_total             10598
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrystalClear-SM Expert 2.1 b46 (Rigaku, 2016)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.709
_refine_diff_density_min         -0.768
_refine_diff_density_rms         0.101
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     698
_refine_ls_number_reflns         10598
_refine_ls_number_restraints     129
_refine_ls_R_factor_all          0.0772
_refine_ls_R_factor_gt           0.0504
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0513P)²+1.0762P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1087
_refine_ls_wR_factor_ref         0.1187
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O4-C60 = O4-C63
 1.44 with sigma of 0.02
 C60-C61 = C62-C63
 1.53 with sigma of 0.02
 C61-C62
 1.54 with sigma of 0.02
 O5-C1B
 1.41 with sigma of 0.02
 C1C-C1D
 1.5 with sigma of 0.02
 O5-C1C
 1.42 with sigma of 0.02
 C1A-C1B
 1.48 with sigma of 0.02
 O4-C61 = O4-C62 = C60-C62 = C61-C63
 2.38 with sigma of 0.04
 O5-C1A = O5-C1D
 2.37 with sigma of 0.04
 C61-C63 \\sim C60-C62
 with sigma of 0.04
 O4-C61 \\sim O4-C62
 with sigma of 0.04
 C60-C61 \\sim C61-C62 \\sim C62-C63
 with sigma of 0.02
 O4-C60 \\sim O4-C63
 with sigma of 0.02
 C1A-O5 \\sim O5-C1D
 with sigma of 0.04
 O5-C1B \\sim O5-C1C
 with sigma of 0.02
 C1A-C1B \\sim C1C-C1D
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
O4 \\sim C60 \\sim C61 \\sim C62 \\sim C63: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
O5 \\sim C1A \\sim C1B \\sim C1C \\sim C1D: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
4. Rigid body (RIGU) restrains
 O4, C60, C61, C62, C63
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O5, C1A, C1B, C1C, C1D
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: O4(0.5) C60(0.5) H60A(0.5) H60B(0.5) C61(0.5) H61A(0.5) H61B(0.5)
 C62(0.5) H62A(0.5) H62B(0.5) C63(0.5) H63A(0.5) H63B(0.5) O5(0.5) C1A(0.5)
 H1AA(0.5) H1AB(0.5) H1AC(0.5) C1B(0.5) H1BA(0.5) H1BB(0.5) C1C(0.5) H1CA(0.5)
 H1CB(0.5) C1D(0.5) H1DA(0.5) H1DB(0.5) H1DC(0.5)
6.a Ternary CH refined with riding coordinates:
 C13(H13), C20(H20)
6.b Secondary CH2 refined with riding coordinates:
 C60(H60A,H60B), C61(H61A,H61B), C62(H62A,H62B), C63(H63A,H63B), C1B(H1BA,
 H1BB), C1C(H1CA,H1CB)
6.c Aromatic/amide H refined with riding coordinates:
 C8(H8), C9(H9), C10(H10), C11(H11), C15(H15), C16(H16), C17(H17), C18(H18),
 C21(H21), C22(H22), C23(H23), C24(H24), C25(H25), C27(H27), C28(H28), C29(H29),
  C30(H30), C31(H31), C34(H34), C35(H35), C36(H36), C43(H43), C44(H44),
 C45(H45), C49(H49), C50(H50), C51(H51), C52(H52), C53(H53), C55(H55), C56(H56),
  C57(H57), C58(H58), C59(H59)
6.d Idealised Me refined as rotating group:
 C40(H40A,H40B,H40C), C41(H41A,H41B,H41C), C1A(H1AA,H1AB,H1AC), C1D(H1DA,H1DB,
 H1DC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.81139(2) 0.74883(2) 0.59958(2) 0.01569(8) Uani 1 1 d . . . . .
Cl1 Cl 0.75930(5) 0.93129(6) 0.48393(5) 0.0288(2) Uani 1 1 d . . . . .
Cl2 Cl 0.77388(5) 0.74085(6) 0.69355(4) 0.0241(2) Uani 1 1 d . . . . .
P1 P 0.92676(5) 0.80061(6) 0.68120(5) 0.0183(2) Uani 1 1 d . . . . .
P2 P 0.72599(5) 0.62923(6) 0.53999(4) 0.01631(19) Uani 1 1 d . . . . .
O1 O 0.90818(14) 0.61679(17) 0.54369(13) 0.0278(6) Uani 1 1 d . . . . .
O2 O 0.81063(14) 0.93008(17) 0.37336(13) 0.0296(6) Uani 1 1 d . . . . .
O3 O 0.87686(12) 0.58615(15) 0.66563(11) 0.0158(5) Uani 1 1 d . . . . .
C1 C 0.83901(18) 0.7641(2) 0.51867(16) 0.0148(7) Uani 1 1 d . . . . .
C2 C 0.81517(18) 0.8414(2) 0.47401(17) 0.0166(7) Uani 1 1 d . . . . .
C3 C 0.83346(18) 0.8592(2) 0.41282(18) 0.0198(8) Uani 1 1 d . . . . .
C4 C 0.88064(19) 0.7855(2) 0.40338(17) 0.0189(7) Uani 1 1 d . . . . .
C5 C 0.90487(18) 0.7064(2) 0.44612(17) 0.0163(7) Uani 1 1 d . . . . .
C6 C 0.88568(18) 0.6895(2) 0.50617(17) 0.0178(7) Uani 1 1 d . . . . .
C7 C 0.90662(18) 0.6114(2) 0.34789(17) 0.0190(7) Uani 1 1 d . . . . .
C8 C 0.8921(2) 0.5185(3) 0.3192(2) 0.0268(8) Uani 1 1 d . . . . .
H8 H 0.910585 0.462836 0.349544 0.032 Uiso 1 1 calc R U . . .
C9 C 0.8497(2) 0.5072(3) 0.2449(2) 0.0343(10) Uani 1 1 d . . . . .
H9 H 0.839752 0.443486 0.224272 0.041 Uiso 1 1 calc R U . . .
C10 C 0.8224(2) 0.5884(3) 0.2014(2) 0.0365(10) Uani 1 1 d . . . . .
H10 H 0.792395 0.580034 0.151064 0.044 Uiso 1 1 calc R U . . .
C11 C 0.8380(2) 0.6824(3) 0.23019(19) 0.0310(9) Uani 1 1 d . . . . .
H11 H 0.819456 0.737991 0.199805 0.037 Uiso 1 1 calc R U . . .
C12 C 0.88076(19) 0.6936(3) 0.30356(18) 0.0226(8) Uani 1 1 d . . . . .
C13 C 0.9060(2) 0.7903(3) 0.34499(18) 0.0225(8) Uani 1 1 d . . . . .
H13 H 0.887704 0.849567 0.313506 0.027 Uiso 1 1 calc R U . . .
C14 C 0.9909(2) 0.7834(2) 0.38492(17) 0.0199(8) Uani 1 1 d . . . . .
C15 C 1.0407(2) 0.8481(2) 0.37915(19) 0.0253(8) Uani 1 1 d . . . . .
H15 H 1.023755 0.904583 0.349399 0.030 Uiso 1 1 calc R U . . .
C16 C 1.1157(2) 0.8288(3) 0.4177(2) 0.0306(9) Uani 1 1 d . . . . .
H16 H 1.150471 0.873091 0.414707 0.037 Uiso 1 1 calc R U . . .
C17 C 1.1409(2) 0.7464(3) 0.4603(2) 0.0278(8) Uani 1 1 d . . . . .
H17 H 1.192510 0.733600 0.485594 0.033 Uiso 1 1 calc R U . . .
C18 C 1.09004(19) 0.6814(3) 0.46636(18) 0.0229(8) Uani 1 1 d . . . . .
H18 H 1.106861 0.624752 0.495880 0.028 Uiso 1 1 calc R U . . .
C19 C 1.01581(19) 0.7010(2) 0.42902(17) 0.0192(7) Uani 1 1 d . . . . .
C20 C 0.95267(18) 0.6378(2) 0.42760(17) 0.0173(7) Uani 1 1 d . . . . .
H20 H 0.970148 0.579306 0.459998 0.021 Uiso 1 1 calc R U . . .
C21 C 0.9942(2) 0.8920(3) 0.60649(19) 0.0285(9) Uani 1 1 d . . . . .
H21 H 0.953234 0.935554 0.590884 0.034 Uiso 1 1 calc R U . . .
C22 C 1.0485(2) 0.9081(3) 0.5850(2) 0.0380(10) Uani 1 1 d . . . . .
H22 H 1.045342 0.962980 0.555575 0.046 Uiso 1 1 calc R U . . .
C23 C 1.1074(2) 0.8448(3) 0.6062(2) 0.0411(11) Uani 1 1 d . . . . .
H23 H 1.145356 0.856056 0.591970 0.049 Uiso 1 1 calc R U . . .
C24 C 1.1111(2) 0.7645(3) 0.6484(2) 0.0352(10) Uani 1 1 d . . . . .
H24 H 1.150789 0.719321 0.661605 0.042 Uiso 1 1 calc R U . . .
C25 C 1.0577(2) 0.7493(3) 0.6715(2) 0.0250(8) Uani 1 1 d . . . . .
H25 H 1.061584 0.695050 0.701684 0.030 Uiso 1 1 calc R U . . .
C26 C 0.9980(2) 0.8133(2) 0.65059(18) 0.0226(8) Uani 1 1 d . . . . .
C27 C 0.8757(2) 0.9561(3) 0.73452(19) 0.0300(9) Uani 1 1 d . . . . .
H27 H 0.828612 0.925532 0.710562 0.036 Uiso 1 1 calc R U . . .
C28 C 0.8836(2) 1.0429(3) 0.7730(2) 0.0380(11) Uani 1 1 d . . . . .
H28 H 0.842196 1.071020 0.776189 0.046 Uiso 1 1 calc R U . . .
C29 C 0.9524(3) 1.0878(3) 0.8065(2) 0.0420(12) Uani 1 1 d . . . . .
H29 H 0.957645 1.146947 0.832483 0.050 Uiso 1 1 calc R U . . .
C30 C 1.0133(2) 1.0481(3) 0.80263(19) 0.0366(10) Uani 1 1 d . . . . .
H30 H 1.060065 1.079654 0.825616 0.044 Uiso 1 1 calc R U . . .
C31 C 1.0055(2) 0.9620(2) 0.76506(18) 0.0273(9) Uani 1 1 d . . . . .
H31 H 1.047253 0.934685 0.762070 0.033 Uiso 1 1 calc R U . . .
C32 C 0.9375(2) 0.9146(2) 0.73150(17) 0.0217(8) Uani 1 1 d . . . . .
C33 C 0.96148(18) 0.7020(2) 0.74811(17) 0.0174(7) Uani 1 1 d . . . . .
C34 C 1.0201(2) 0.7205(3) 0.81565(18) 0.0240(8) Uani 1 1 d . . . . .
H34 H 1.040842 0.784338 0.826839 0.029 Uiso 1 1 calc R U . . .
C35 C 1.0482(2) 0.6472(3) 0.86635(19) 0.0279(9) Uani 1 1 d . . . . .
H35 H 1.088984 0.660513 0.911761 0.034 Uiso 1 1 calc R U . . .
C36 C 1.01772(19) 0.5542(2) 0.85191(18) 0.0231(8) Uani 1 1 d . . . . .
H36 H 1.036688 0.504889 0.887970 0.028 Uiso 1 1 calc R U . . .
C37 C 0.95933(18) 0.5325(2) 0.78477(17) 0.0177(7) Uani 1 1 d . . . . .
C38 C 0.93260(18) 0.6067(2) 0.73404(16) 0.0162(7) Uani 1 1 d . . . . .
C39 C 0.92588(19) 0.4307(2) 0.76343(17) 0.0192(7) Uani 1 1 d . . . . .
C40 C 0.9647(2) 0.3791(3) 0.72361(19) 0.0285(9) Uani 1 1 d . . . . .
H40A H 0.944190 0.313139 0.709322 0.043 Uiso 1 1 calc R U . . .
H40B H 1.017921 0.374510 0.755673 0.043 Uiso 1 1 calc R U . . .
H40C H 0.956749 0.416810 0.680514 0.043 Uiso 1 1 calc R U . . .
C41 C 0.9358(2) 0.3700(3) 0.82882(18) 0.0275(9) Uani 1 1 d . . . . .
H41A H 0.909113 0.401071 0.852805 0.041 Uiso 1 1 calc R U . . .
H41B H 0.988604 0.365901 0.862577 0.041 Uiso 1 1 calc R U . . .
H41C H 0.916205 0.303948 0.813147 0.041 Uiso 1 1 calc R U . . .
C42 C 0.84462(18) 0.4418(2) 0.71024(16) 0.0166(7) Uani 1 1 d . . . . .
C43 C 0.7899(2) 0.3764(3) 0.70537(18) 0.0252(8) Uani 1 1 d . . . . .
H43 H 0.802060 0.324337 0.739163 0.030 Uiso 1 1 calc R U . . .
C44 C 0.7184(2) 0.3861(3) 0.65229(19) 0.0298(9) Uani 1 1 d . . . . .
H44 H 0.681408 0.341736 0.650584 0.036 Uiso 1 1 calc R U . . .
C45 C 0.69976(19) 0.4595(3) 0.60161(18) 0.0234(8) Uani 1 1 d . . . . .
H45 H 0.650460 0.463721 0.564315 0.028 Uiso 1 1 calc R U . . .
C46 C 0.75245(18) 0.5278(2) 0.60428(17) 0.0170(7) Uani 1 1 d . . . . .
C47 C 0.82393(18) 0.5179(2) 0.66023(17) 0.0159(7) Uani 1 1 d . . . . .
C48 C 0.62772(18) 0.6512(2) 0.51168(17) 0.0170(7) Uani 1 1 d . . . . .
C49 C 0.6063(2) 0.7311(3) 0.53903(19) 0.0243(8) Uani 1 1 d . . . . .
H49 H 0.642410 0.773639 0.572816 0.029 Uiso 1 1 calc R U . . .
C50 C 0.5316(2) 0.7483(3) 0.5167(2) 0.0300(9) Uani 1 1 d . . . . .
H50 H 0.516818 0.802829 0.535557 0.036 Uiso 1 1 calc R U . . .
C51 C 0.4786(2) 0.6877(3) 0.46744(19) 0.0281(9) Uani 1 1 d . . . . .
H51 H 0.427614 0.700278 0.452563 0.034 Uiso 1 1 calc R U . . .
C52 C 0.4998(2) 0.6087(3) 0.43986(19) 0.0263(8) Uani 1 1 d . . . . .
H52 H 0.463418 0.566498 0.406003 0.032 Uiso 1 1 calc R U . . .
C53 C 0.57396(19) 0.5907(2) 0.46134(17) 0.0210(8) Uani 1 1 d . . . . .
H53 H 0.588360 0.536619 0.441649 0.025 Uiso 1 1 calc R U . . .
C54 C 0.72577(18) 0.5776(2) 0.45862(17) 0.0173(7) Uani 1 1 d . . . . .
C55 C 0.74839(19) 0.4835(3) 0.45469(19) 0.0244(8) Uani 1 1 d . . . . .
H55 H 0.764607 0.441728 0.495599 0.029 Uiso 1 1 calc R U . . .
C56 C 0.7476(2) 0.4494(3) 0.3913(2) 0.0307(9) Uani 1 1 d . . . . .
H56 H 0.762812 0.384277 0.388780 0.037 Uiso 1 1 calc R U . . .
C57 C 0.7247(2) 0.5101(3) 0.33169(19) 0.0318(9) Uani 1 1 d . . . . .
H57 H 0.724083 0.486274 0.288352 0.038 Uiso 1 1 calc R U . . .
C58 C 0.7029(2) 0.6048(3) 0.33487(18) 0.0285(9) Uani 1 1 d . . . . .
H58 H 0.687846 0.646740 0.294155 0.034 Uiso 1 1 calc R U . . .
C59 C 0.70305(19) 0.6385(3) 0.39836(17) 0.0229(8) Uani 1 1 d . . . . .
H59 H 0.687538 0.703504 0.400662 0.027 Uiso 1 1 calc R U . . .
O4 O 0.6087(10) 1.1059(18) 0.4968(10) 0.043(5) Uani 0.5 1 d D U P A -1
C60 C 0.6067(5) 1.0465(8) 0.5531(5) 0.037(2) Uani 0.5 1 d D U P A -1
H60A H 0.622351 0.978753 0.549930 0.045 Uiso 0.5 1 calc R U P A -1
H60B H 0.555789 1.044491 0.548555 0.045 Uiso 0.5 1 calc R U P A -1
C61 C 0.6597(8) 1.0927(8) 0.6254(6) 0.029(3) Uani 0.5 1 d D U P A -1
H61A H 0.637730 1.150514 0.637309 0.035 Uiso 0.5 1 calc R U P A -1
H61B H 0.676580 1.044944 0.665536 0.035 Uiso 0.5 1 calc R U P A -1
C62 C 0.7211(5) 1.1208(7) 0.6055(4) 0.048(2) Uani 0.5 1 d D U P A -1
H62A H 0.753527 1.064166 0.610077 0.057 Uiso 0.5 1 calc R U P A -1
H62B H 0.751649 1.174930 0.636296 0.057 Uiso 0.5 1 calc R U P A -1
C63 C 0.6783(6) 1.1532(8) 0.5269(5) 0.036(2) Uani 0.5 1 d D U P A -1
H63A H 0.671460 1.225183 0.524380 0.044 Uiso 0.5 1 calc R U P A -1
H63B H 0.706130 1.135426 0.499643 0.044 Uiso 0.5 1 calc R U P A -1
O5 O 0.6145(8) 1.1211(16) 0.5035(9) 0.030(3) Uani 0.5 1 d D U P B -2
C1A C 0.6753(11) 1.0847(15) 0.6315(8) 0.089(7) Uani 0.5 1 d D U P B -2
H1AA H 0.711219 1.136231 0.636962 0.133 Uiso 0.5 1 calc R U P B -2
H1AB H 0.700564 1.030605 0.664439 0.133 Uiso 0.5 1 calc R U P B -2
H1AC H 0.636742 1.111334 0.642833 0.133 Uiso 0.5 1 calc R U P B -2
C1B C 0.6416(6) 1.0488(8) 0.5571(6) 0.038(3) Uani 0.5 1 d D U P B -2
H1BA H 0.678863 1.009506 0.549820 0.046 Uiso 0.5 1 calc R U P B -2
H1BB H 0.600262 1.004491 0.550467 0.046 Uiso 0.5 1 calc R U P B -2
C1C C 0.6688(5) 1.1741(7) 0.4947(5) 0.032(2) Uani 0.5 1 d D U P B -2
H1CA H 0.701581 1.128446 0.485318 0.038 Uiso 0.5 1 calc R U P B -2
H1CB H 0.699389 1.210684 0.539514 0.038 Uiso 0.5 1 calc R U P B -2
C1D C 0.6339(4) 1.2441(5) 0.4330(4) 0.0270(16) Uani 0.5 1 d D U P B -2
H1DA H 0.608233 1.207430 0.387901 0.040 Uiso 0.5 1 calc R U P B -2
H1DB H 0.672279 1.285378 0.430404 0.040 Uiso 0.5 1 calc R U P B -2
H1DC H 0.598255 1.285528 0.440427 0.040 Uiso 0.5 1 calc R U P B -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 Cl2 2.3894(9) . ?
Pd1 P1 2.2932(9) . ?
Pd1 P2 2.2931(9) . ?
Pd1 C1 2.003(3) . ?
Cl1 C2 1.741(3) . ?
P1 C26 1.824(4) . ?
P1 C32 1.831(3) . ?
P1 C33 1.832(3) . ?
P2 C46 1.828(3) . ?
P2 C48 1.826(3) . ?
P2 C54 1.826(3) . ?
O1 C6 1.217(4) . ?
O2 C3 1.217(4) . ?
O3 C38 1.388(4) . ?
O3 C47 1.385(4) . ?
C1 C2 1.343(4) . ?
C1 C6 1.488(5) . ?
C2 C3 1.492(5) . ?
C3 C4 1.459(5) . ?
C4 C5 1.341(4) . ?
C4 C13 1.514(5) . ?
C5 C6 1.479(4) . ?
C5 C20 1.514(4) . ?
C7 C8 1.375(4) . ?
C7 C12 1.396(5) . ?
C7 C20 1.532(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.395(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.379(6) . ?
C10 H10 0.9500 . ?
C10 C11 1.390(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.380(5) . ?
C12 C13 1.533(5) . ?
C13 H13 1.0000 . ?
C13 C14 1.537(5) . ?
C14 C15 1.384(5) . ?
C14 C19 1.394(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.387(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.379(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.405(5) . ?
C18 H18 0.9500 . ?
C18 C19 1.371(5) . ?
C19 C20 1.530(5) . ?
C20 H20 1.0000 . ?
C21 H21 0.9500 . ?
C21 C22 1.375(5) . ?
C21 C26 1.390(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.374(6) . ?
C23 H23 0.9500 . ?
C23 C24 1.384(6) . ?
C24 H24 0.9500 . ?
C24 C25 1.379(5) . ?
C25 H25 0.9500 . ?
C25 C26 1.392(5) . ?
C27 H27 0.9500 . ?
C27 C28 1.397(5) . ?
C27 C32 1.399(5) . ?
C28 H28 0.9500 . ?
C28 C29 1.387(6) . ?
C29 H29 0.9500 . ?
C29 C30 1.380(6) . ?
C30 H30 0.9500 . ?
C30 C31 1.379(5) . ?
C31 H31 0.9500 . ?
C31 C32 1.390(5) . ?
C33 C34 1.392(5) . ?
C33 C38 1.403(4) . ?
C34 H34 0.9500 . ?
C34 C35 1.376(5) . ?
C35 H35 0.9500 . ?
C35 C36 1.383(5) . ?
C36 H36 0.9500 . ?
C36 C37 1.394(5) . ?
C37 C38 1.383(4) . ?
C37 C39 1.523(4) . ?
C39 C40 1.542(5) . ?
C39 C41 1.523(4) . ?
C39 C42 1.520(5) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C43 1.389(5) . ?
C42 C47 1.393(4) . ?
C43 H43 0.9500 . ?
C43 C44 1.375(5) . ?
C44 H44 0.9500 . ?
C44 C45 1.376(5) . ?
C45 H45 0.9500 . ?
C45 C46 1.398(5) . ?
C46 C47 1.395(4) . ?
C48 C49 1.385(4) . ?
C48 C53 1.391(5) . ?
C49 H49 0.9500 . ?
C49 C50 1.385(5) . ?
C50 H50 0.9500 . ?
C50 C51 1.376(5) . ?
C51 H51 0.9500 . ?
C51 C52 1.376(5) . ?
C52 H52 0.9500 . ?
C52 C53 1.380(5) . ?
C53 H53 0.9500 . ?
C54 C55 1.379(5) . ?
C54 C59 1.395(4) . ?
C55 H55 0.9500 . ?
C55 C56 1.388(5) . ?
C56 H56 0.9500 . ?
C56 C57 1.383(5) . ?
C57 H57 0.9500 . ?
C57 C58 1.378(5) . ?
C58 H58 0.9500 . ?
C58 C59 1.393(5) . ?
C59 H59 0.9500 . ?
O4 C60 1.438(11) . ?
O4 C63 1.414(12) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C60 C61 1.532(10) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C61 C62 1.523(11) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C62 C63 1.528(9) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
O5 C1B 1.400(12) . ?
O5 C1C 1.394(11) . ?
C1A H1AA 0.9800 . ?
C1A H1AB 0.9800 . ?
C1A H1AC 0.9800 . ?
C1A C1B 1.463(12) . ?
C1B H1BA 0.9900 . ?
C1B H1BB 0.9900 . ?
C1C H1CA 0.9900 . ?
C1C H1CB 0.9900 . ?
C1C C1D 1.496(9) . ?
C1D H1DA 0.9800 . ?
C1D H1DB 0.9800 . ?
C1D H1DC 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
P1 Pd1 Cl2 90.13(3) . . ?
P2 Pd1 Cl2 88.24(3) . . ?
P2 Pd1 P1 152.54(3) . . ?
C1 Pd1 Cl2 176.10(10) . . ?
C1 Pd1 P1 90.72(9) . . ?
C1 Pd1 P2 92.77(9) . . ?
C26 P1 Pd1 118.21(11) . . ?
C26 P1 C32 101.93(16) . . ?
C26 P1 C33 103.87(16) . . ?
C32 P1 Pd1 120.25(12) . . ?
C32 P1 C33 106.61(15) . . ?
C33 P1 Pd1 104.43(11) . . ?
C46 P2 Pd1 104.10(11) . . ?
C48 P2 Pd1 120.22(11) . . ?
C48 P2 C46 106.21(15) . . ?
C48 P2 C54 102.43(15) . . ?
C54 P2 Pd1 117.49(11) . . ?
C54 P2 C46 105.06(15) . . ?
C47 O3 C38 117.5(2) . . ?
C2 C1 Pd1 120.7(2) . . ?
C2 C1 C6 118.5(3) . . ?
C6 C1 Pd1 120.8(2) . . ?
C1 C2 Cl1 121.6(3) . . ?
C1 C2 C3 124.4(3) . . ?
C3 C2 Cl1 114.1(2) . . ?
O2 C3 C2 122.5(3) . . ?
O2 C3 C4 122.1(3) . . ?
C4 C3 C2 115.4(3) . . ?
C3 C4 C13 123.6(3) . . ?
C5 C4 C3 122.2(3) . . ?
C5 C4 C13 114.2(3) . . ?
C4 C5 C6 121.7(3) . . ?
C4 C5 C20 114.6(3) . . ?
C6 C5 C20 123.7(3) . . ?
O1 C6 C1 122.1(3) . . ?
O1 C6 C5 120.1(3) . . ?
C5 C6 C1 117.8(3) . . ?
C8 C7 C12 120.8(3) . . ?
C8 C7 C20 126.3(3) . . ?
C12 C7 C20 112.8(3) . . ?
C7 C8 H8 120.5 . . ?
C7 C8 C9 119.1(4) . . ?
C9 C8 H8 120.5 . . ?
C8 C9 H9 120.0 . . ?
C10 C9 C8 120.0(4) . . ?
C10 C9 H9 120.0 . . ?
C9 C10 H10 119.5 . . ?
C9 C10 C11 121.0(4) . . ?
C11 C10 H10 119.5 . . ?
C10 C11 H11 120.5 . . ?
C12 C11 C10 119.0(4) . . ?
C12 C11 H11 120.5 . . ?
C7 C12 C13 113.1(3) . . ?
C11 C12 C7 120.0(3) . . ?
C11 C12 C13 126.9(3) . . ?
C4 C13 C12 105.2(3) . . ?
C4 C13 H13 113.5 . . ?
C4 C13 C14 105.3(3) . . ?
C12 C13 H13 113.5 . . ?
C12 C13 C14 105.1(3) . . ?
C14 C13 H13 113.5 . . ?
C15 C14 C13 126.4(3) . . ?
C15 C14 C19 120.6(3) . . ?
C19 C14 C13 113.0(3) . . ?
C14 C15 H15 120.7 . . ?
C14 C15 C16 118.6(3) . . ?
C16 C15 H15 120.7 . . ?
C15 C16 H16 119.4 . . ?
C17 C16 C15 121.2(3) . . ?
C17 C16 H16 119.4 . . ?
C16 C17 H17 120.1 . . ?
C16 C17 C18 119.8(3) . . ?
C18 C17 H17 120.1 . . ?
C17 C18 H18 120.5 . . ?
C19 C18 C17 119.1(3) . . ?
C19 C18 H18 120.5 . . ?
C14 C19 C20 113.0(3) . . ?
C18 C19 C14 120.6(3) . . ?
C18 C19 C20 126.4(3) . . ?
C5 C20 C7 105.7(3) . . ?
C5 C20 C19 105.5(3) . . ?
C5 C20 H20 113.4 . . ?
C7 C20 H20 113.4 . . ?
C19 C20 C7 104.5(3) . . ?
C19 C20 H20 113.4 . . ?
C22 C21 H21 119.3 . . ?
C22 C21 C26 121.3(4) . . ?
C26 C21 H21 119.3 . . ?
C21 C22 H22 120.0 . . ?
C23 C22 C21 119.9(4) . . ?
C23 C22 H22 120.0 . . ?
C22 C23 H23 120.2 . . ?
C22 C23 C24 119.6(4) . . ?
C24 C23 H23 120.2 . . ?
C23 C24 H24 119.7 . . ?
C25 C24 C23 120.7(4) . . ?
C25 C24 H24 119.7 . . ?
C24 C25 H25 119.9 . . ?
C24 C25 C26 120.1(4) . . ?
C26 C25 H25 119.9 . . ?
C21 C26 P1 118.9(3) . . ?
C21 C26 C25 118.3(3) . . ?
C25 C26 P1 122.7(3) . . ?
C28 C27 H27 120.2 . . ?
C28 C27 C32 119.6(4) . . ?
C32 C27 H27 120.2 . . ?
C27 C28 H28 120.2 . . ?
C29 C28 C27 119.5(4) . . ?
C29 C28 H28 120.2 . . ?
C28 C29 H29 119.4 . . ?
C30 C29 C28 121.1(4) . . ?
C30 C29 H29 119.4 . . ?
C29 C30 H30 120.4 . . ?
C31 C30 C29 119.3(4) . . ?
C31 C30 H30 120.4 . . ?
C30 C31 H31 119.5 . . ?
C30 C31 C32 121.1(4) . . ?
C32 C31 H31 119.5 . . ?
C27 C32 P1 119.3(3) . . ?
C31 C32 P1 121.3(3) . . ?
C31 C32 C27 119.4(3) . . ?
C34 C33 P1 119.5(3) . . ?
C34 C33 C38 117.7(3) . . ?
C38 C33 P1 122.8(2) . . ?
C33 C34 H34 119.7 . . ?
C35 C34 C33 120.6(3) . . ?
C35 C34 H34 119.7 . . ?
C34 C35 H35 119.6 . . ?
C34 C35 C36 120.7(3) . . ?
C36 C35 H35 119.6 . . ?
C35 C36 H36 119.8 . . ?
C35 C36 C37 120.4(3) . . ?
C37 C36 H36 119.8 . . ?
C36 C37 C39 123.4(3) . . ?
C38 C37 C36 118.1(3) . . ?
C38 C37 C39 118.5(3) . . ?
O3 C38 C33 118.1(3) . . ?
C37 C38 O3 119.4(3) . . ?
C37 C38 C33 122.5(3) . . ?
C37 C39 C40 107.8(3) . . ?
C37 C39 C41 112.0(3) . . ?
C41 C39 C40 109.4(3) . . ?
C42 C39 C37 108.3(3) . . ?
C42 C39 C40 107.5(3) . . ?
C42 C39 C41 111.6(3) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C43 C42 C39 123.6(3) . . ?
C43 C42 C47 117.5(3) . . ?
C47 C42 C39 118.7(3) . . ?
C42 C43 H43 119.6 . . ?
C44 C43 C42 120.9(3) . . ?
C44 C43 H43 119.6 . . ?
C43 C44 H44 119.7 . . ?
C43 C44 C45 120.7(3) . . ?
C45 C44 H44 119.7 . . ?
C44 C45 H45 119.6 . . ?
C44 C45 C46 120.9(3) . . ?
C46 C45 H45 119.6 . . ?
C45 C46 P2 120.6(3) . . ?
C47 C46 P2 122.3(2) . . ?
C47 C46 C45 117.0(3) . . ?
O3 C47 C42 118.6(3) . . ?
O3 C47 C46 118.4(3) . . ?
C42 C47 C46 123.0(3) . . ?
C49 C48 P2 119.5(3) . . ?
C49 C48 C53 119.5(3) . . ?
C53 C48 P2 120.9(3) . . ?
C48 C49 H49 120.3 . . ?
C50 C49 C48 119.4(3) . . ?
C50 C49 H49 120.3 . . ?
C49 C50 H50 119.5 . . ?
C51 C50 C49 121.0(3) . . ?
C51 C50 H50 119.5 . . ?
C50 C51 H51 120.1 . . ?
C50 C51 C52 119.7(3) . . ?
C52 C51 H51 120.1 . . ?
C51 C52 H52 120.0 . . ?
C51 C52 C53 120.1(3) . . ?
C53 C52 H52 120.0 . . ?
C48 C53 H53 119.8 . . ?
C52 C53 C48 120.4(3) . . ?
C52 C53 H53 119.8 . . ?
C55 C54 P2 123.4(3) . . ?
C55 C54 C59 119.1(3) . . ?
C59 C54 P2 117.4(3) . . ?
C54 C55 H55 119.8 . . ?
C54 C55 C56 120.4(3) . . ?
C56 C55 H55 119.8 . . ?
C55 C56 H56 119.9 . . ?
C57 C56 C55 120.2(3) . . ?
C57 C56 H56 119.9 . . ?
C56 C57 H57 119.8 . . ?
C58 C57 C56 120.3(3) . . ?
C58 C57 H57 119.8 . . ?
C57 C58 H58 120.3 . . ?
C57 C58 C59 119.3(3) . . ?
C59 C58 H58 120.3 . . ?
C54 C59 H59 119.7 . . ?
C58 C59 C54 120.7(3) . . ?
C58 C59 H59 119.7 . . ?
C63 O4 C60 106.5(11) . . ?
O4 C60 H60A 110.2 . . ?
O4 C60 H60B 110.2 . . ?
O4 C60 C61 107.5(10) . . ?
H60A C60 H60B 108.5 . . ?
C61 C60 H60A 110.2 . . ?
C61 C60 H60B 110.2 . . ?
C60 C61 H61A 112.2 . . ?
C60 C61 H61B 112.2 . . ?
H61A C61 H61B 109.8 . . ?
C62 C61 C60 97.9(7) . . ?
C62 C61 H61A 112.2 . . ?
C62 C61 H61B 112.2 . . ?
C61 C62 H62A 111.2 . . ?
C61 C62 H62B 111.2 . . ?
C61 C62 C63 102.8(7) . . ?
H62A C62 H62B 109.1 . . ?
C63 C62 H62A 111.2 . . ?
C63 C62 H62B 111.2 . . ?
O4 C63 C62 108.3(8) . . ?
O4 C63 H63A 110.0 . . ?
O4 C63 H63B 110.0 . . ?
C62 C63 H63A 110.0 . . ?
C62 C63 H63B 110.0 . . ?
H63A C63 H63B 108.4 . . ?
C1C O5 C1B 114.7(12) . . ?
H1AA C1A H1AB 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
C1B C1A H1AA 109.5 . . ?
C1B C1A H1AB 109.5 . . ?
C1B C1A H1AC 109.5 . . ?
O5 C1B C1A 115.5(13) . . ?
O5 C1B H1BA 108.4 . . ?
O5 C1B H1BB 108.4 . . ?
C1A C1B H1BA 108.4 . . ?
C1A C1B H1BB 108.4 . . ?
H1BA C1B H1BB 107.5 . . ?
O5 C1C H1CA 109.6 . . ?
O5 C1C H1CB 109.6 . . ?
O5 C1C C1D 110.3(9) . . ?
H1CA C1C H1CB 108.1 . . ?
C1D C1C H1CA 109.6 . . ?
C1D C1C H1CB 109.6 . . ?
C1C C1D H1DA 109.5 . . ?
C1C C1D H1DB 109.5 . . ?
C1C C1D H1DC 109.5 . . ?
H1DA C1D H1DB 109.5 . . ?
H1DA C1D H1DC 109.5 . . ?
H1DB C1D H1DC 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 P1 C26 C21 74.0(3) . . . . ?
Pd1 P1 C26 C25 -108.3(3) . . . . ?
Pd1 P1 C32 C27 16.6(3) . . . . ?
Pd1 P1 C32 C31 -161.6(2) . . . . ?
Pd1 P1 C33 C34 -161.5(3) . . . . ?
Pd1 P1 C33 C38 19.9(3) . . . . ?
Pd1 P2 C46 C45 153.7(2) . . . . ?
Pd1 P2 C46 C47 -22.5(3) . . . . ?
Pd1 P2 C48 C49 -13.5(3) . . . . ?
Pd1 P2 C48 C53 164.5(2) . . . . ?
Pd1 P2 C54 C55 109.9(3) . . . . ?
Pd1 P2 C54 C59 -68.5(3) . . . . ?
Pd1 C1 C2 Cl1 -0.2(4) . . . . ?
Pd1 C1 C2 C3 179.5(2) . . . . ?
Pd1 C1 C6 O1 0.6(4) . . . . ?
Pd1 C1 C6 C5 -179.0(2) . . . . ?
Cl1 C2 C3 O2 -0.5(4) . . . . ?
Cl1 C2 C3 C4 179.6(2) . . . . ?
P1 C33 C34 C35 -178.6(3) . . . . ?
P1 C33 C38 O3 2.0(4) . . . . ?
P1 C33 C38 C37 179.7(3) . . . . ?
P2 C46 C47 O3 -1.8(4) . . . . ?
P2 C46 C47 C42 179.0(2) . . . . ?
P2 C48 C49 C50 179.1(3) . . . . ?
P2 C48 C53 C52 -179.3(3) . . . . ?
P2 C54 C55 C56 -179.2(3) . . . . ?
P2 C54 C59 C58 178.7(3) . . . . ?
O2 C3 C4 C5 -178.9(3) . . . . ?
O2 C3 C4 C13 0.6(5) . . . . ?
C1 C2 C3 O2 179.8(3) . . . . ?
C1 C2 C3 C4 -0.1(5) . . . . ?
C2 C1 C6 O1 -178.7(3) . . . . ?
C2 C1 C6 C5 1.6(4) . . . . ?
C2 C3 C4 C5 1.0(5) . . . . ?
C2 C3 C4 C13 -179.5(3) . . . . ?
C3 C4 C5 C6 -0.5(5) . . . . ?
C3 C4 C5 C20 179.5(3) . . . . ?
C3 C4 C13 C12 -124.1(3) . . . . ?
C3 C4 C13 C14 125.2(3) . . . . ?
C4 C5 C6 O1 179.6(3) . . . . ?
C4 C5 C6 C1 -0.8(5) . . . . ?
C4 C5 C20 C7 -55.1(4) . . . . ?
C4 C5 C20 C19 55.4(4) . . . . ?
C4 C13 C14 C15 -126.5(3) . . . . ?
C4 C13 C14 C19 54.9(4) . . . . ?
C5 C4 C13 C12 55.4(4) . . . . ?
C5 C4 C13 C14 -55.3(4) . . . . ?
C6 C1 C2 Cl1 179.1(2) . . . . ?
C6 C1 C2 C3 -1.2(5) . . . . ?
C6 C5 C20 C7 125.0(3) . . . . ?
C6 C5 C20 C19 -124.6(3) . . . . ?
C7 C8 C9 C10 -0.8(6) . . . . ?
C7 C12 C13 C4 -55.4(4) . . . . ?
C7 C12 C13 C14 55.5(4) . . . . ?
C8 C7 C12 C11 2.1(5) . . . . ?
C8 C7 C12 C13 -177.0(3) . . . . ?
C8 C7 C20 C5 -128.5(3) . . . . ?
C8 C7 C20 C19 120.4(4) . . . . ?
C8 C9 C10 C11 1.8(6) . . . . ?
C9 C10 C11 C12 -0.8(6) . . . . ?
C10 C11 C12 C7 -1.1(5) . . . . ?
C10 C11 C12 C13 177.9(3) . . . . ?
C11 C12 C13 C4 125.6(4) . . . . ?
C11 C12 C13 C14 -123.6(4) . . . . ?
C12 C7 C8 C9 -1.2(5) . . . . ?
C12 C7 C20 C5 53.4(4) . . . . ?
C12 C7 C20 C19 -57.8(3) . . . . ?
C12 C13 C14 C15 122.7(4) . . . . ?
C12 C13 C14 C19 -55.9(3) . . . . ?
C13 C4 C5 C6 179.9(3) . . . . ?
C13 C4 C5 C20 -0.1(4) . . . . ?
C13 C14 C15 C16 -178.0(3) . . . . ?
C13 C14 C19 C18 177.4(3) . . . . ?
C13 C14 C19 C20 -0.6(4) . . . . ?
C14 C15 C16 C17 0.8(5) . . . . ?
C14 C19 C20 C5 -54.0(3) . . . . ?
C14 C19 C20 C7 57.3(3) . . . . ?
C15 C14 C19 C18 -1.3(5) . . . . ?
C15 C14 C19 C20 -179.3(3) . . . . ?
C15 C16 C17 C18 -1.3(6) . . . . ?
C16 C17 C18 C19 0.5(5) . . . . ?
C17 C18 C19 C14 0.8(5) . . . . ?
C17 C18 C19 C20 178.5(3) . . . . ?
C18 C19 C20 C5 128.2(3) . . . . ?
C18 C19 C20 C7 -120.5(3) . . . . ?
C19 C14 C15 C16 0.5(5) . . . . ?
C20 C5 C6 O1 -0.5(5) . . . . ?
C20 C5 C6 C1 179.2(3) . . . . ?
C20 C7 C8 C9 -179.2(3) . . . . ?
C20 C7 C12 C11 -179.6(3) . . . . ?
C20 C7 C12 C13 1.3(4) . . . . ?
C21 C22 C23 C24 0.7(6) . . . . ?
C22 C21 C26 P1 176.5(3) . . . . ?
C22 C21 C26 C25 -1.4(5) . . . . ?
C22 C23 C24 C25 -2.3(6) . . . . ?
C23 C24 C25 C26 2.0(6) . . . . ?
C24 C25 C26 P1 -177.9(3) . . . . ?
C24 C25 C26 C21 -0.1(5) . . . . ?
C26 P1 C32 C27 149.6(3) . . . . ?
C26 P1 C32 C31 -28.5(3) . . . . ?
C26 P1 C33 C34 74.0(3) . . . . ?
C26 P1 C33 C38 -104.6(3) . . . . ?
C26 C21 C22 C23 1.1(6) . . . . ?
C27 C28 C29 C30 -0.2(6) . . . . ?
C28 C27 C32 P1 179.8(3) . . . . ?
C28 C27 C32 C31 -1.9(5) . . . . ?
C28 C29 C30 C31 -0.3(6) . . . . ?
C29 C30 C31 C32 -0.4(5) . . . . ?
C30 C31 C32 P1 179.7(3) . . . . ?
C30 C31 C32 C27 1.5(5) . . . . ?
C32 P1 C26 C21 -60.3(3) . . . . ?
C32 P1 C26 C25 117.5(3) . . . . ?
C32 P1 C33 C34 -33.2(3) . . . . ?
C32 P1 C33 C38 148.2(3) . . . . ?
C32 C27 C28 C29 1.3(5) . . . . ?
C33 P1 C26 C21 -171.0(3) . . . . ?
C33 P1 C26 C25 6.8(3) . . . . ?
C33 P1 C32 C27 -101.8(3) . . . . ?
C33 P1 C32 C31 80.0(3) . . . . ?
C33 C34 C35 C36 -1.6(6) . . . . ?
C34 C33 C38 O3 -176.6(3) . . . . ?
C34 C33 C38 C37 1.1(5) . . . . ?
C34 C35 C36 C37 2.0(6) . . . . ?
C35 C36 C37 C38 -0.8(5) . . . . ?
C35 C36 C37 C39 176.4(3) . . . . ?
C36 C37 C38 O3 177.0(3) . . . . ?
C36 C37 C38 C33 -0.7(5) . . . . ?
C36 C37 C39 C40 -94.1(4) . . . . ?
C36 C37 C39 C41 26.3(5) . . . . ?
C36 C37 C39 C42 149.8(3) . . . . ?
C37 C39 C42 C43 -147.9(3) . . . . ?
C37 C39 C42 C47 36.5(4) . . . . ?
C38 O3 C47 C42 -31.2(4) . . . . ?
C38 O3 C47 C46 149.7(3) . . . . ?
C38 C33 C34 C35 0.0(5) . . . . ?
C38 C37 C39 C40 83.1(4) . . . . ?
C38 C37 C39 C41 -156.4(3) . . . . ?
C38 C37 C39 C42 -33.0(4) . . . . ?
C39 C37 C38 O3 -0.4(5) . . . . ?
C39 C37 C38 C33 -178.1(3) . . . . ?
C39 C42 C43 C44 -174.7(3) . . . . ?
C39 C42 C47 O3 -6.4(4) . . . . ?
C39 C42 C47 C46 172.7(3) . . . . ?
C40 C39 C42 C43 95.8(4) . . . . ?
C40 C39 C42 C47 -79.8(4) . . . . ?
C41 C39 C42 C43 -24.2(4) . . . . ?
C41 C39 C42 C47 160.2(3) . . . . ?
C42 C43 C44 C45 1.7(6) . . . . ?
C43 C42 C47 O3 177.6(3) . . . . ?
C43 C42 C47 C46 -3.3(5) . . . . ?
C43 C44 C45 C46 -2.2(6) . . . . ?
C44 C45 C46 P2 -176.3(3) . . . . ?
C44 C45 C46 C47 0.0(5) . . . . ?
C45 C46 C47 O3 -178.1(3) . . . . ?
C45 C46 C47 C42 2.8(5) . . . . ?
C46 P2 C48 C49 104.1(3) . . . . ?
C46 P2 C48 C53 -77.9(3) . . . . ?
C46 P2 C54 C55 -5.2(3) . . . . ?
C46 P2 C54 C59 176.4(3) . . . . ?
C47 O3 C38 C33 -147.2(3) . . . . ?
C47 O3 C38 C37 34.9(4) . . . . ?
C47 C42 C43 C44 1.0(5) . . . . ?
C48 P2 C46 C45 25.8(3) . . . . ?
C48 P2 C46 C47 -150.3(3) . . . . ?
C48 P2 C54 C55 -116.0(3) . . . . ?
C48 P2 C54 C59 65.6(3) . . . . ?
C48 C49 C50 C51 -0.4(6) . . . . ?
C49 C48 C53 C52 -1.3(5) . . . . ?
C49 C50 C51 C52 -0.1(6) . . . . ?
C50 C51 C52 C53 -0.2(6) . . . . ?
C51 C52 C53 C48 0.9(5) . . . . ?
C53 C48 C49 C50 1.1(5) . . . . ?
C54 P2 C46 C45 -82.3(3) . . . . ?
C54 P2 C46 C47 101.6(3) . . . . ?
C54 P2 C48 C49 -146.0(3) . . . . ?
C54 P2 C48 C53 32.0(3) . . . . ?
C54 C55 C56 C57 0.6(6) . . . . ?
C55 C54 C59 C58 0.2(5) . . . . ?
C55 C56 C57 C58 0.3(6) . . . . ?
C56 C57 C58 C59 -0.9(5) . . . . ?
C57 C58 C59 C54 0.7(5) . . . . ?
C59 C54 C55 C56 -0.8(5) . . . . ?
O4 C60 C61 C62 -39.7(15) . . . . ?
C60 O4 C63 C62 0(2) . . . . ?
C60 C61 C62 C63 37.5(10) . . . . ?
C61 C62 C63 O4 -25.5(17) . . . . ?
C63 O4 C60 C61 25(2) . . . . ?
C1B O5 C1C C1D 176.1(15) . . . . ?
C1C O5 C1B C1A 73(2) . . . . ?

_olex2_exptl_crystal_mounting_method loop
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.610
_oxdiff_exptl_absorpt_empirical_full_min 0.721
