# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_20140490
_database_code_depnum_ccdc_archive 'CCDC 2154126'
loop_
_audit_author_name
_audit_author_address
'Jun-Jian Huang'
;Zhengzhou University
China
;
_audit_update_record             
;
2022-02-23 deposited with the CCDC.	2022-05-03 downloaded from the CCDC.
;
_audit_creation_date             2021-04-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C33 H34 Cl N2 P Pd'
_chemical_formula_sum            'C33 H34 Cl N2 P Pd'
_chemical_formula_weight         631.44
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         C20H20N4O4Pd1
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'
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           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   10.2862(5)
_cell_length_b                   12.1285(4)
_cell_length_c                   12.6954(5)
_cell_angle_alpha                90
_cell_angle_beta                 111.540(5)
_cell_angle_gamma                90
_cell_volume                     1473.22(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2812
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      26.5510
_cell_measurement_theta_min      3.4400
_shelx_estimated_absorpt_T_max   0.869
_shelx_estimated_absorpt_T_min   0.844
_exptl_absorpt_coefficient_mu    0.799
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.98146
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
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    1.423
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             648
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0205
_diffrn_reflns_av_unetI/netI     0.0483
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6698
_diffrn_reflns_point_group_measured_fraction_full 0.843
_diffrn_reflns_point_group_measured_fraction_max 0.837
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.364
_diffrn_reflns_theta_min         3.195
_diffrn_ambient_temperature      291.15
_diffrn_detector_area_resol_mean 16.2312
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   -3.00   24.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.2104  -99.0000  -90.0000 27

#__ type_ start__ end____ width___ exp.time_
  2 omega  -49.00   41.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       19.7885  -57.0000  150.0000 90

#__ type_ start__ end____ width___ exp.time_
  3 omega   -6.00   92.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       19.7885   37.0000  120.0000 98

#__ type_ start__ end____ width___ exp.time_
  4 omega  -49.00  -24.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       19.7885  -57.0000  -30.0000 25
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0240306000
_diffrn_orient_matrix_UB_12      0.0096238000
_diffrn_orient_matrix_UB_13      0.0448867000
_diffrn_orient_matrix_UB_21      0.0700952000
_diffrn_orient_matrix_UB_22      0.0008178000
_diffrn_orient_matrix_UB_23      0.0390922000
_diffrn_orient_matrix_UB_31      0.0030307000
_diffrn_orient_matrix_UB_32      0.0576696000
_diffrn_orient_matrix_UB_33      -0.0080298000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.602
_reflns_Friedel_fraction_full    0.674
_reflns_Friedel_fraction_max     0.662
_reflns_number_gt                4584
_reflns_number_total             5022
_reflns_odcompleteness_completeness 99.62
_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, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.546
_refine_diff_density_min         -0.290
_refine_diff_density_rms         0.059
_refine_ls_abs_structure_details 
;
 Flack x determined using 1605 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.03(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     347
_refine_ls_number_reflns         5022
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0380
_refine_ls_R_factor_gt           0.0324
_refine_ls_restrained_S_all      1.036
_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)+(0.0203P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0575
_refine_ls_wR_factor_ref         0.0615
_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 Ternary CH refined with riding coordinates:
 C22(H22)
2.b Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C21(H21A,H21B)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12), C16(H16), C17(H17), C18(H18), C24(H24), C25(H25), C27(H27), C28(H28)
2.d Idealised Me refined as rotating group:
 C29(H29A,H29B,H29C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C33(H33A,H33B,
 H33C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.57783(4) 0.54247(4) 0.85774(3) 0.03507(10) Uani 1 1 d . . . . .
Cl1 Cl 0.76181(15) 0.66613(11) 0.96194(12) 0.0490(4) Uani 1 1 d . . . . .
P1 P 0.50805(15) 0.48968(11) 0.99688(11) 0.0360(3) Uani 1 1 d . . . . .
N1 N 0.5864(4) 0.5657(4) 0.6956(3) 0.0405(12) Uani 1 1 d . . . . .
N2 N 0.4624(5) 0.5652(5) 0.5100(3) 0.0574(16) Uani 1 1 d . . . . .
C1 C 0.6269(6) 0.4330(5) 1.1302(4) 0.0439(13) Uani 1 1 d . . . . .
C2 C 0.7567(6) 0.4801(6) 1.1840(5) 0.0617(17) Uani 1 1 d . . . . .
H2 H 0.7835 0.5408 1.1520 0.074 Uiso 1 1 calc R . . . .
C3 C 0.8475(7) 0.4367(7) 1.2861(6) 0.085(2) Uani 1 1 d . . . . .
H3 H 0.9340 0.4693 1.3237 0.102 Uiso 1 1 calc R . . . .
C4 C 0.8075(7) 0.3442(7) 1.3310(5) 0.0702(19) Uani 1 1 d . . . . .
H4 H 0.8690 0.3134 1.3977 0.084 Uiso 1 1 calc R . . . .
C5 C 0.6799(8) 0.2984(6) 1.2785(6) 0.0662(19) Uani 1 1 d . . . . .
H5 H 0.6533 0.2375 1.3103 0.079 Uiso 1 1 calc R . . . .
C6 C 0.5897(6) 0.3418(5) 1.1786(5) 0.0512(15) Uani 1 1 d . . . . .
H6 H 0.5026 0.3094 1.1428 0.061 Uiso 1 1 calc R . . . .
C7 C 0.4121(6) 0.5968(4) 1.0378(4) 0.0376(12) Uani 1 1 d . . . . .
C8 C 0.4578(6) 0.6437(5) 1.1447(5) 0.0493(15) Uani 1 1 d . . . . .
H8 H 0.5400 0.6190 1.2004 0.059 Uiso 1 1 calc R . . . .
C9 C 0.3812(8) 0.7270(5) 1.1683(6) 0.0593(18) Uani 1 1 d . . . . .
H9 H 0.4125 0.7586 1.2400 0.071 Uiso 1 1 calc R . . . .
C10 C 0.2608(8) 0.7632(5) 1.0880(7) 0.070(2) Uani 1 1 d . . . . .
H10 H 0.2099 0.8189 1.1056 0.084 Uiso 1 1 calc R . . . .
C11 C 0.2131(8) 0.7187(5) 0.9811(7) 0.0702(19) Uani 1 1 d . . . . .
H11 H 0.1304 0.7437 0.9262 0.084 Uiso 1 1 calc R . . . .
C12 C 0.2896(7) 0.6364(5) 0.9565(5) 0.0566(16) Uani 1 1 d . . . . .
H12 H 0.2586 0.6066 0.8840 0.068 Uiso 1 1 calc R . . . .
C13 C 0.3786(6) 0.3820(4) 0.9338(5) 0.0438(14) Uani 1 1 d . . . . .
H13A H 0.4200 0.3099 0.9570 0.053 Uiso 1 1 calc R . . . .
H13B H 0.3003 0.3901 0.9584 0.053 Uiso 1 1 calc R . . . .
C14 C 0.4112(5) 0.4573(4) 0.7642(4) 0.0355(12) Uani 1 1 d . . . . .
C15 C 0.3300(5) 0.3931(4) 0.8080(4) 0.0381(13) Uani 1 1 d . . . . .
C16 C 0.2129(6) 0.3389(5) 0.7340(5) 0.0482(14) Uani 1 1 d . . . . .
H16 H 0.1579 0.2972 0.7631 0.058 Uiso 1 1 calc R . . . .
C17 C 0.1770(6) 0.3459(5) 0.6184(5) 0.0547(15) Uani 1 1 d . . . . .
H17 H 0.0995 0.3076 0.5705 0.066 Uiso 1 1 calc R . . . .
C18 C 0.2560(6) 0.4100(5) 0.5728(5) 0.0549(16) Uani 1 1 d . . . . .
H18 H 0.2305 0.4159 0.4947 0.066 Uiso 1 1 calc R . . . .
C19 C 0.3736(6) 0.4651(4) 0.6457(4) 0.0398(12) Uani 1 1 d . . . . .
C20 C 0.4733(5) 0.5326(7) 0.6143(4) 0.0419(12) Uani 1 1 d . . . . .
C21 C 0.5795(6) 0.6390(5) 0.5213(5) 0.0561(17) Uani 1 1 d . . . . .
H21A H 0.5490 0.7152 0.5090 0.067 Uiso 1 1 calc R . . . .
H21B H 0.6237 0.6195 0.4683 0.067 Uiso 1 1 calc R . . . .
C22 C 0.6796(6) 0.6199(5) 0.6450(4) 0.0458(14) Uani 1 1 d . . . . .
H22 H 0.7113 0.6911 0.6820 0.055 Uiso 1 1 calc R . . . .
C23 C 0.3598(5) 0.5377(7) 0.4021(4) 0.0455(12) Uani 1 1 d . . . . .
C24 C 0.2421(7) 0.6036(5) 0.3549(5) 0.0531(15) Uani 1 1 d . . . . .
H24 H 0.2291 0.6653 0.3934 0.064 Uiso 1 1 calc R . . . .
C25 C 0.1450(6) 0.5763(5) 0.2503(5) 0.0578(18) Uani 1 1 d . . . . .
H25 H 0.0658 0.6200 0.2191 0.069 Uiso 1 1 calc R . . . .
C26 C 0.1617(6) 0.4863(5) 0.1905(5) 0.0464(14) Uani 1 1 d . . . . .
C27 C 0.2807(7) 0.4221(5) 0.2393(5) 0.0531(15) Uani 1 1 d . . . . .
H27 H 0.2944 0.3604 0.2010 0.064 Uiso 1 1 calc R . . . .
C28 C 0.3788(6) 0.4489(5) 0.3440(5) 0.0537(15) Uani 1 1 d . . . . .
H28 H 0.4587 0.4058 0.3751 0.064 Uiso 1 1 calc R . . . .
C29 C 0.0577(6) 0.4577(6) 0.0742(5) 0.0700(19) Uani 1 1 d . . . . .
H29A H -0.0332 0.4479 0.0779 0.105 Uiso 1 1 calc GR . . . .
H29B H 0.0859 0.3907 0.0484 0.105 Uiso 1 1 calc GR . . . .
H29C H 0.0542 0.5163 0.0225 0.105 Uiso 1 1 calc GR . . . .
C30 C 0.8096(5) 0.5461(7) 0.6565(4) 0.0513(12) Uani 1 1 d . . . . .
C31 C 0.7676(7) 0.4362(5) 0.6001(6) 0.073(2) Uani 1 1 d . . . . .
H31A H 0.7099 0.3983 0.6331 0.110 Uiso 1 1 calc GR . . . .
H31B H 0.8497 0.3932 0.6105 0.110 Uiso 1 1 calc GR . . . .
H31C H 0.7164 0.4469 0.5206 0.110 Uiso 1 1 calc GR . . . .
C32 C 0.8993(8) 0.6107(7) 0.6030(6) 0.087(2) Uani 1 1 d . . . . .
H32A H 0.8469 0.6213 0.5237 0.130 Uiso 1 1 calc GR . . . .
H32B H 0.9828 0.5698 0.6126 0.130 Uiso 1 1 calc GR . . . .
H32C H 0.9238 0.6812 0.6394 0.130 Uiso 1 1 calc GR . . . .
C33 C 0.8965(6) 0.5291(7) 0.7816(4) 0.0628(17) Uani 1 1 d . . . . .
H33A H 0.9249 0.5995 0.8174 0.094 Uiso 1 1 calc GR . . . .
H33B H 0.9777 0.4861 0.7891 0.094 Uiso 1 1 calc GR . . . .
H33C H 0.8415 0.4912 0.8171 0.094 Uiso 1 1 calc GR . . . .


_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 2.3964(14) . ?
Pd1 P1 2.2308(13) . ?
Pd1 N1 2.112(4) . ?
Pd1 C14 1.980(5) . ?
P1 C1 1.820(6) . ?
P1 C7 1.819(5) . ?
P1 C13 1.827(5) . ?
N1 C20 1.304(6) . ?
N1 C22 1.489(6) . ?
N2 C20 1.347(6) . ?
N2 C21 1.464(7) . ?
N2 C23 1.429(6) . ?
C1 C2 1.380(8) . ?
C1 C6 1.386(8) . ?
C2 H2 0.9300 . ?
C2 C3 1.393(8) . ?
C3 H3 0.9300 . ?
C3 C4 1.387(10) . ?
C4 H4 0.9300 . ?
C4 C5 1.354(9) . ?
C5 H5 0.9300 . ?
C5 C6 1.372(8) . ?
C6 H6 0.9300 . ?
C7 C8 1.384(7) . ?
C7 C12 1.388(8) . ?
C8 H8 0.9300 . ?
C8 C9 1.381(8) . ?
C9 H9 0.9300 . ?
C9 C10 1.356(9) . ?
C10 H10 0.9300 . ?
C10 C11 1.373(9) . ?
C11 H11 0.9300 . ?
C11 C12 1.376(8) . ?
C12 H12 0.9300 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C15 1.494(7) . ?
C14 C15 1.399(7) . ?
C14 C19 1.413(7) . ?
C15 C16 1.390(7) . ?
C16 H16 0.9300 . ?
C16 C17 1.378(7) . ?
C17 H17 0.9300 . ?
C17 C18 1.395(8) . ?
C18 H18 0.9300 . ?
C18 C19 1.395(7) . ?
C19 C20 1.476(8) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C22 1.547(7) . ?
C22 H22 0.9800 . ?
C22 C30 1.570(8) . ?
C23 C24 1.390(8) . ?
C23 C28 1.360(8) . ?
C24 H24 0.9300 . ?
C24 C25 1.377(8) . ?
C25 H25 0.9300 . ?
C25 C26 1.376(7) . ?
C26 C27 1.390(8) . ?
C26 C29 1.512(7) . ?
C27 H27 0.9300 . ?
C27 C28 1.381(7) . ?
C28 H28 0.9300 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 C31 1.500(10) . ?
C30 C32 1.545(8) . ?
C30 C33 1.524(6) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 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 Cl1 99.26(5) . . ?
N1 Pd1 Cl1 98.47(12) . . ?
N1 Pd1 P1 162.01(12) . . ?
C14 Pd1 Cl1 172.70(15) . . ?
C14 Pd1 P1 82.30(15) . . ?
C14 Pd1 N1 79.73(18) . . ?
C1 P1 Pd1 122.90(18) . . ?
C1 P1 C13 105.7(3) . . ?
C7 P1 Pd1 112.76(17) . . ?
C7 P1 C1 104.7(2) . . ?
C7 P1 C13 104.6(2) . . ?
C13 P1 Pd1 104.62(17) . . ?
C20 N1 Pd1 112.7(3) . . ?
C20 N1 C22 108.9(4) . . ?
C22 N1 Pd1 138.1(3) . . ?
C20 N2 C21 108.4(5) . . ?
C20 N2 C23 129.7(5) . . ?
C23 N2 C21 121.9(4) . . ?
C2 C1 P1 120.1(4) . . ?
C2 C1 C6 119.0(5) . . ?
C6 C1 P1 120.9(4) . . ?
C1 C2 H2 120.0 . . ?
C1 C2 C3 120.0(6) . . ?
C3 C2 H2 120.0 . . ?
C2 C3 H3 120.4 . . ?
C4 C3 C2 119.3(7) . . ?
C4 C3 H3 120.4 . . ?
C3 C4 H4 119.7 . . ?
C5 C4 C3 120.7(6) . . ?
C5 C4 H4 119.7 . . ?
C4 C5 H5 119.9 . . ?
C4 C5 C6 120.1(6) . . ?
C6 C5 H5 119.9 . . ?
C1 C6 H6 119.6 . . ?
C5 C6 C1 120.9(6) . . ?
C5 C6 H6 119.6 . . ?
C8 C7 P1 123.2(4) . . ?
C8 C7 C12 118.4(5) . . ?
C12 C7 P1 118.3(4) . . ?
C7 C8 H8 120.1 . . ?
C9 C8 C7 119.8(6) . . ?
C9 C8 H8 120.1 . . ?
C8 C9 H9 119.7 . . ?
C10 C9 C8 120.7(6) . . ?
C10 C9 H9 119.7 . . ?
C9 C10 H10 119.6 . . ?
C9 C10 C11 120.8(6) . . ?
C11 C10 H10 119.6 . . ?
C10 C11 H11 120.6 . . ?
C10 C11 C12 118.9(7) . . ?
C12 C11 H11 120.6 . . ?
C7 C12 H12 119.3 . . ?
C11 C12 C7 121.4(6) . . ?
C11 C12 H12 119.3 . . ?
P1 C13 H13A 110.1 . . ?
P1 C13 H13B 110.1 . . ?
H13A C13 H13B 108.4 . . ?
C15 C13 P1 108.0(4) . . ?
C15 C13 H13A 110.1 . . ?
C15 C13 H13B 110.1 . . ?
C15 C14 Pd1 124.3(4) . . ?
C15 C14 C19 119.4(5) . . ?
C19 C14 Pd1 116.2(4) . . ?
C14 C15 C13 117.4(5) . . ?
C16 C15 C13 123.1(5) . . ?
C16 C15 C14 119.4(5) . . ?
C15 C16 H16 119.4 . . ?
C17 C16 C15 121.1(5) . . ?
C17 C16 H16 119.4 . . ?
C16 C17 H17 119.7 . . ?
C16 C17 C18 120.5(5) . . ?
C18 C17 H17 119.7 . . ?
C17 C18 H18 120.4 . . ?
C17 C18 C19 119.2(5) . . ?
C19 C18 H18 120.4 . . ?
C14 C19 C20 112.3(5) . . ?
C18 C19 C14 120.4(5) . . ?
C18 C19 C20 127.3(5) . . ?
N1 C20 N2 114.5(5) . . ?
N1 C20 C19 117.6(4) . . ?
N2 C20 C19 127.8(5) . . ?
N2 C21 H21A 111.2 . . ?
N2 C21 H21B 111.2 . . ?
N2 C21 C22 103.0(4) . . ?
H21A C21 H21B 109.1 . . ?
C22 C21 H21A 111.2 . . ?
C22 C21 H21B 111.2 . . ?
N1 C22 C21 102.1(4) . . ?
N1 C22 H22 109.6 . . ?
N1 C22 C30 111.7(4) . . ?
C21 C22 H22 109.6 . . ?
C21 C22 C30 114.0(5) . . ?
C30 C22 H22 109.6 . . ?
C24 C23 N2 119.9(6) . . ?
C28 C23 N2 120.1(6) . . ?
C28 C23 C24 119.9(5) . . ?
C23 C24 H24 120.5 . . ?
C25 C24 C23 119.0(6) . . ?
C25 C24 H24 120.5 . . ?
C24 C25 H25 119.0 . . ?
C26 C25 C24 122.0(6) . . ?
C26 C25 H25 119.0 . . ?
C25 C26 C27 117.8(5) . . ?
C25 C26 C29 122.3(6) . . ?
C27 C26 C29 119.9(6) . . ?
C26 C27 H27 119.7 . . ?
C28 C27 C26 120.7(6) . . ?
C28 C27 H27 119.7 . . ?
C23 C28 C27 120.6(6) . . ?
C23 C28 H28 119.7 . . ?
C27 C28 H28 119.7 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C31 C30 C22 112.1(5) . . ?
C31 C30 C32 110.7(5) . . ?
C31 C30 C33 109.5(7) . . ?
C32 C30 C22 107.2(6) . . ?
C33 C30 C22 109.1(4) . . ?
C33 C30 C32 108.1(5) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 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 C1 C2 42.7(5) . . . . ?
Pd1 P1 C1 C6 -136.5(4) . . . . ?
Pd1 P1 C7 C8 -117.3(4) . . . . ?
Pd1 P1 C7 C12 60.3(5) . . . . ?
Pd1 P1 C13 C15 -18.8(4) . . . . ?
Pd1 N1 C20 N2 167.5(5) . . . . ?
Pd1 N1 C20 C19 -12.5(8) . . . . ?
Pd1 N1 C22 C21 -157.3(4) . . . . ?
Pd1 N1 C22 C30 80.5(6) . . . . ?
Pd1 C14 C15 C13 -4.5(7) . . . . ?
Pd1 C14 C15 C16 178.4(4) . . . . ?
Pd1 C14 C19 C18 -178.6(4) . . . . ?
Pd1 C14 C19 C20 3.1(7) . . . . ?
P1 C1 C2 C3 180.0(5) . . . . ?
P1 C1 C6 C5 179.4(5) . . . . ?
P1 C7 C8 C9 178.1(4) . . . . ?
P1 C7 C12 C11 -178.9(5) . . . . ?
P1 C13 C15 C14 15.9(6) . . . . ?
P1 C13 C15 C16 -167.1(4) . . . . ?
N1 C22 C30 C31 59.0(6) . . . . ?
N1 C22 C30 C32 -179.3(5) . . . . ?
N1 C22 C30 C33 -62.4(7) . . . . ?
N2 C21 C22 N1 -16.9(6) . . . . ?
N2 C21 C22 C30 103.7(6) . . . . ?
N2 C23 C24 C25 179.4(5) . . . . ?
N2 C23 C28 C27 -179.5(5) . . . . ?
C1 P1 C7 C8 18.7(5) . . . . ?
C1 P1 C7 C12 -163.8(4) . . . . ?
C1 P1 C13 C15 -149.8(4) . . . . ?
C1 C2 C3 C4 1.8(11) . . . . ?
C2 C1 C6 C5 0.1(9) . . . . ?
C2 C3 C4 C5 -2.2(11) . . . . ?
C3 C4 C5 C6 1.5(11) . . . . ?
C4 C5 C6 C1 -0.5(10) . . . . ?
C6 C1 C2 C3 -0.8(9) . . . . ?
C7 P1 C1 C2 -87.5(5) . . . . ?
C7 P1 C1 C6 93.3(5) . . . . ?
C7 P1 C13 C15 100.0(4) . . . . ?
C7 C8 C9 C10 0.4(9) . . . . ?
C8 C7 C12 C11 -1.2(9) . . . . ?
C8 C9 C10 C11 -0.7(10) . . . . ?
C9 C10 C11 C12 0.0(10) . . . . ?
C10 C11 C12 C7 0.9(10) . . . . ?
C12 C7 C8 C9 0.5(8) . . . . ?
C13 P1 C1 C2 162.4(5) . . . . ?
C13 P1 C1 C6 -16.9(5) . . . . ?
C13 P1 C7 C8 129.6(4) . . . . ?
C13 P1 C7 C12 -52.8(5) . . . . ?
C13 C15 C16 C17 -175.8(5) . . . . ?
C14 C15 C16 C17 1.1(8) . . . . ?
C14 C19 C20 N1 6.7(9) . . . . ?
C14 C19 C20 N2 -173.3(6) . . . . ?
C15 C14 C19 C18 0.5(8) . . . . ?
C15 C14 C19 C20 -177.9(5) . . . . ?
C15 C16 C17 C18 -1.5(9) . . . . ?
C16 C17 C18 C19 1.3(9) . . . . ?
C17 C18 C19 C14 -0.8(8) . . . . ?
C17 C18 C19 C20 177.2(6) . . . . ?
C18 C19 C20 N1 -171.5(5) . . . . ?
C18 C19 C20 N2 8.5(12) . . . . ?
C19 C14 C15 C13 176.5(5) . . . . ?
C19 C14 C15 C16 -0.6(8) . . . . ?
C20 N1 C22 C21 15.0(6) . . . . ?
C20 N1 C22 C30 -107.3(6) . . . . ?
C20 N2 C21 C22 14.1(7) . . . . ?
C20 N2 C23 C24 91.6(9) . . . . ?
C20 N2 C23 C28 -90.2(8) . . . . ?
C21 N2 C20 N1 -5.2(9) . . . . ?
C21 N2 C20 C19 174.8(6) . . . . ?
C21 N2 C23 C24 -88.6(7) . . . . ?
C21 N2 C23 C28 89.6(8) . . . . ?
C21 C22 C30 C31 -56.1(7) . . . . ?
C21 C22 C30 C32 65.6(7) . . . . ?
C21 C22 C30 C33 -177.5(5) . . . . ?
C22 N1 C20 N2 -6.8(8) . . . . ?
C22 N1 C20 C19 173.1(5) . . . . ?
C23 N2 C20 N1 174.7(6) . . . . ?
C23 N2 C20 C19 -5.3(13) . . . . ?
C23 N2 C21 C22 -165.8(6) . . . . ?
C23 C24 C25 C26 -0.7(9) . . . . ?
C24 C23 C28 C27 -1.3(9) . . . . ?
C24 C25 C26 C27 0.3(8) . . . . ?
C24 C25 C26 C29 -178.2(6) . . . . ?
C25 C26 C27 C28 -0.5(8) . . . . ?
C26 C27 C28 C23 1.0(9) . . . . ?
C28 C23 C24 C25 1.2(9) . . . . ?
C29 C26 C27 C28 178.1(5) . . . . ?

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

data_20210107
_database_code_depnum_ccdc_archive 'CCDC 2154138'
loop_
_audit_author_name
_audit_author_address
'Jun-Jian Huang'
;Zhengzhou University
China
;
_audit_update_record             
;
2022-02-23 deposited with the CCDC.	2022-05-03 downloaded from the CCDC.
;
_audit_creation_date             2021-01-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C35 H30 Cl N2 O P Pd'
_chemical_formula_sum            'C35 H30 Cl N2 O P Pd'
_chemical_formula_weight         667.43
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         C30H3O3N4Cl1
_chemical_oxdiff_usercomment     r
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.1215 3.9337 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   9.20754(8)
_cell_length_b                   14.47998(12)
_cell_length_c                   22.6523(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3020.12(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10558
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.8460
_cell_measurement_theta_min      4.9330
_shelx_estimated_absorpt_T_max   0.592
_shelx_estimated_absorpt_T_min   0.485
_exptl_absorpt_coefficient_mu    6.508
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84490
_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            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.468
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1360
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0434
_diffrn_reflns_av_unetI/netI     0.0332
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            22452
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.072
_diffrn_reflns_theta_max         67.072
_diffrn_reflns_theta_min         3.623
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.2312
_diffrn_detector_type            Eos
_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    -61.00 -18.00   1.00    1.00    --  -33.50  77.00 120.00   43
  2  ω      0.00  36.00   1.00    1.00    --  -33.50  77.00 120.00   36
  3  ω    -79.00 -16.00   1.00    1.00    --  -33.50 -57.00  60.00   63
  4  ω    -93.00 -26.00   1.00    1.00    --  -33.50 -57.00 120.00   67
  5  ω     59.00 105.00   1.00    1.00    --   36.47  57.00 -30.00   46
  6  ω     32.00  77.00   1.00    1.00    --   36.47 -99.00 -60.00   45
  7  ω     70.00  96.00   1.00    1.00    --   36.47  37.00  60.00   26
  8  ω    -21.00  31.00   1.00    1.00    --   36.47 -57.00 -90.00   52
  9  ω    -12.00  55.00   1.00    1.00    --   36.47 -57.00 -60.00   67
 10  ω     36.00  65.00   1.00    1.00    --   36.47 -77.00  30.00   29
 11  ω     58.00 107.00   1.00    1.00    --   36.47 178.00 -90.00   49
 12  ω     60.00  92.00   1.00    1.00    --   36.47 178.00-120.00   32
 13  ω     12.00  58.00   1.00    1.00    --   36.47 -37.00 -30.00   46
 14  ω    -31.00  13.00   1.00    1.00    --   36.47 -77.00  30.00   44
 15  ω    -18.00  37.00   1.00    1.00    --   36.47 -57.00  60.00   55
 16  ω     73.00 102.00   1.00    1.00    --   36.47-154.00  55.00   29
 17  ω     19.00  50.00   1.00    1.00    --   36.47  37.00  60.00   31
 18  ω     62.00 111.00   1.00    4.50    --  108.00 -61.00-150.00   49
 19  ω    100.00 174.00   1.00    4.50    --  108.00  45.00-150.00   74
 20  ω    100.00 172.00   1.00    4.50    --  108.00  61.00  60.00   72
 21  ω     46.00 135.00   1.00    4.50    --  108.00 -77.00-180.00   89
 22  ω     79.00 174.00   1.00    4.50    --  108.00  77.00   0.00   95
 23  ω    103.00 129.00   1.00    4.50    --  108.00 111.00-180.00   26
 24  ω     90.00 137.00   1.00    4.50    --  108.00-154.00  55.00   47
 25  ω     38.00 110.00   1.00    4.50    --  108.00 -94.00   0.00   72
 26  ω     45.00 121.00   1.00    4.50    --  108.00 -45.00 -30.00   76
 27  ω     94.00 174.00   1.00    4.50    --  108.00  61.00  30.00   80
 28  ω    102.00 127.00   1.00    4.50    --  108.00 111.00 -90.00   25
 29  ω     56.00  96.00   1.00    4.50    --  108.00 -94.00  90.00   40
 30  ω     72.00 107.00   1.00    4.50    --  108.00 -94.00 120.00   35
 31  ω     96.00 177.00   1.00    4.50    --  108.00  45.00 150.00   81
 32  ω     38.00 125.00   1.00    4.50    --  108.00 -45.00  60.00   87
 33  ω     44.00  78.00   1.00    4.50    --  108.00-154.00  55.00   34
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0513621000
_diffrn_orient_matrix_UB_12      -0.0258357000
_diffrn_orient_matrix_UB_13      -0.0625900000
_diffrn_orient_matrix_UB_21      0.0064668000
_diffrn_orient_matrix_UB_22      -0.1024428000
_diffrn_orient_matrix_UB_23      0.0181640000
_diffrn_orient_matrix_UB_31      -0.1590861000
_diffrn_orient_matrix_UB_32      -0.0125079000
_diffrn_orient_matrix_UB_33      -0.0194723000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.764
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                5128
_reflns_number_total             5374
_reflns_odcompleteness_completeness 99.93
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.332
_refine_diff_density_min         -0.348
_refine_diff_density_rms         0.053
_refine_ls_abs_structure_details 
;
 Flack x determined using 2145 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.030(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     347
_refine_ls_number_reflns         5374
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0302
_refine_ls_R_factor_gt           0.0279
_refine_ls_restrained_S_all      1.031
_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)+(0.0424P)²+0.2700P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0694
_refine_ls_wR_factor_ref         0.0712
_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 Ternary CH refined with riding coordinates:
 C22(H22)
2.b Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C21(H21A,H21B)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12), C18(H18), C17(H17), C16(H16), C28(H28), C27(H27), C26(H26), C25(H25),
  C24(H24), C30(H30), C31(H31), C33(H33), C34(H34)
2.d Fitted hexagon refined as free rotating group:
 C14(C19,C18,C17,C16,C15), C23(C28,C27,C26,C25,C24)
2.e Idealised Me refined as rotating group:
 C35(H35A,H35B,H35C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C -0.1659(5) 0.4347(3) 0.7453(2) 0.0431(11) Uani 1 1 d . . . . .
C2 C -0.2506(6) 0.3992(5) 0.7004(2) 0.0538(13) Uani 1 1 d . . . . .
H2 H -0.2078 0.3787 0.6656 0.065 Uiso 1 1 calc R . . . .
C3 C -0.4002(6) 0.3942(5) 0.7077(3) 0.0654(16) Uani 1 1 d . . . . .
H3 H -0.4578 0.3708 0.6775 0.078 Uiso 1 1 calc R . . . .
C4 C -0.4635(7) 0.4237(5) 0.7595(3) 0.0689(18) Uani 1 1 d . . . . .
H4 H -0.5640 0.4230 0.7635 0.083 Uiso 1 1 calc R . . . .
C5 C -0.3777(8) 0.4543(6) 0.8052(4) 0.082(2) Uani 1 1 d . . . . .
H5 H -0.4202 0.4706 0.8410 0.098 Uiso 1 1 calc R . . . .
C6 C -0.2293(7) 0.4611(5) 0.7984(3) 0.0671(17) Uani 1 1 d . . . . .
H6 H -0.1719 0.4830 0.8291 0.081 Uiso 1 1 calc R . . . .
C7 C 0.1221(5) 0.4052(4) 0.79638(19) 0.0425(9) Uani 1 1 d . . . . .
C8 C 0.1440(9) 0.3108(4) 0.7966(3) 0.0688(17) Uani 1 1 d . . . . .
H8 H 0.1066 0.2746 0.7663 0.083 Uiso 1 1 calc R . . . .
C9 C 0.2217(9) 0.2703(5) 0.8420(3) 0.081(2) Uani 1 1 d . . . . .
H9 H 0.2336 0.2065 0.8425 0.098 Uiso 1 1 calc R . . . .
C10 C 0.2814(8) 0.3226(6) 0.8862(3) 0.0713(19) Uani 1 1 d . . . . .
H10 H 0.3345 0.2948 0.9162 0.086 Uiso 1 1 calc R . . . .
C11 C 0.2622(7) 0.4161(6) 0.8856(3) 0.0677(17) Uani 1 1 d . . . . .
H11 H 0.3033 0.4521 0.9152 0.081 Uiso 1 1 calc R . . . .
C12 C 0.1817(6) 0.4579(4) 0.8411(2) 0.0555(13) Uani 1 1 d . . . . .
H12 H 0.1678 0.5215 0.8415 0.067 Uiso 1 1 calc R . . . .
C13 C 0.0520(6) 0.5788(3) 0.7346(2) 0.0497(12) Uani 1 1 d . . . . .
H13A H -0.0334 0.6098 0.7193 0.060 Uiso 1 1 calc R . . . .
H13B H 0.0689 0.5997 0.7747 0.060 Uiso 1 1 calc R . . . .
C14 C 0.2208(3) 0.53260(15) 0.65438(14) 0.0364(9) Uani 1 1 d . . . . .
C19 C 0.3313(3) 0.55044(17) 0.61418(13) 0.0395(10) Uani 1 1 d G . . . .
C18 C 0.4042(3) 0.6345(2) 0.61571(15) 0.0514(13) Uani 1 1 d G . . . .
H18 H 0.4782 0.6464 0.5888 0.062 Uiso 1 1 calc R . . . .
C17 C 0.3666(4) 0.70064(17) 0.65744(17) 0.0590(13) Uani 1 1 d G . . . .
H17 H 0.4154 0.7569 0.6585 0.071 Uiso 1 1 calc R . . . .
C16 C 0.2560(4) 0.68280(19) 0.69764(14) 0.0553(13) Uani 1 1 d G . . . .
H16 H 0.2309 0.7271 0.7256 0.066 Uiso 1 1 calc R . . . .
C15 C 0.1831(3) 0.5988(2) 0.69611(13) 0.0414(10) Uani 1 1 d G . . . .
C20 C 0.3513(5) 0.4756(3) 0.5705(2) 0.0402(10) Uani 1 1 d . . . . .
C21 C 0.4358(6) 0.3774(4) 0.4999(3) 0.0559(14) Uani 1 1 d . . . . .
H21A H 0.5138 0.3388 0.5146 0.067 Uiso 1 1 calc R . . . .
H21B H 0.4388 0.3782 0.4571 0.067 Uiso 1 1 calc R . . . .
C22 C 0.2869(6) 0.3446(3) 0.5227(2) 0.0457(12) Uani 1 1 d . . . . .
H22 H 0.2958 0.2809 0.5367 0.055 Uiso 1 1 calc R . . . .
C23 C 0.1654(3) 0.3496(2) 0.47730(15) 0.0448(12) Uani 1 1 d . . . . .
C28 C 0.1916(4) 0.3161(3) 0.42079(17) 0.0668(17) Uani 1 1 d G . . . .
H28 H 0.2830 0.2934 0.4110 0.080 Uiso 1 1 calc R . . . .
C27 C 0.0812(5) 0.3165(3) 0.37893(13) 0.082(2) Uani 1 1 d G . . . .
H27 H 0.0987 0.2941 0.3411 0.098 Uiso 1 1 calc R . . . .
C26 C -0.0553(4) 0.3504(3) 0.39358(16) 0.0736(19) Uani 1 1 d G . . . .
H26 H -0.1292 0.3506 0.3656 0.088 Uiso 1 1 calc R . . . .
C25 C -0.0815(3) 0.3839(3) 0.45008(18) 0.0617(15) Uani 1 1 d G . . . .
H25 H -0.1729 0.4066 0.4599 0.074 Uiso 1 1 calc R . . . .
C24 C 0.0289(4) 0.3835(2) 0.49195(13) 0.0508(12) Uani 1 1 d G . . . .
H24 H 0.0113 0.4059 0.5298 0.061 Uiso 1 1 calc R . . . .
C29 C 0.5783(5) 0.5213(4) 0.5186(2) 0.0441(11) Uani 1 1 d . . . . .
C30 C 0.6839(6) 0.5160(4) 0.5610(2) 0.0524(13) Uani 1 1 d . . . . .
H30 H 0.6685 0.4795 0.5941 0.063 Uiso 1 1 calc R . . . .
C31 C 0.8134(6) 0.5639(4) 0.5555(2) 0.0497(12) Uani 1 1 d . . . . .
H31 H 0.8831 0.5612 0.5851 0.060 Uiso 1 1 calc R . . . .
C32 C 0.8374(6) 0.6159(3) 0.5050(2) 0.0459(12) Uani 1 1 d . . . . .
C33 C 0.7329(6) 0.6202(4) 0.4618(2) 0.0523(13) Uani 1 1 d . . . . .
H33 H 0.7500 0.6547 0.4279 0.063 Uiso 1 1 calc R . . . .
C34 C 0.6026(5) 0.5740(4) 0.4682(2) 0.0504(12) Uani 1 1 d . . . . .
H34 H 0.5318 0.5780 0.4390 0.060 Uiso 1 1 calc R . . . .
C35 C 1.0774(7) 0.6544(6) 0.5359(3) 0.077(2) Uani 1 1 d . . . . .
H35A H 1.1616 0.6867 0.5219 0.116 Uiso 1 1 calc GR . . . .
H35B H 1.0996 0.5899 0.5399 0.116 Uiso 1 1 calc GR . . . .
H35C H 1.0490 0.6789 0.5736 0.116 Uiso 1 1 calc GR . . . .
Cl1 Cl 0.04600(15) 0.25236(8) 0.64158(6) 0.0537(3) Uani 1 1 d . . . . .
N1 N 0.2630(4) 0.4064(3) 0.57426(17) 0.0419(8) Uani 1 1 d . . . . .
N2 N 0.4442(5) 0.4717(3) 0.5244(2) 0.0485(10) Uani 1 1 d . . . . .
O1 O 0.9619(5) 0.6657(3) 0.4950(2) 0.0615(11) Uani 1 1 d . . . . .
P1 P 0.02767(13) 0.45244(8) 0.73267(5) 0.0385(2) Uani 1 1 d . . . . .
Pd1 Pd 0.13079(3) 0.40825(2) 0.64883(2) 0.03454(10) 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
C1 C2 1.381(8) . ?
C1 C6 1.390(8) . ?
C1 P1 1.824(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.389(8) . ?
C3 H3 0.9300 . ?
C3 C4 1.378(9) . ?
C4 H4 0.9300 . ?
C4 C5 1.377(11) . ?
C5 H5 0.9300 . ?
C5 C6 1.379(10) . ?
C6 H6 0.9300 . ?
C7 C8 1.381(8) . ?
C7 C12 1.382(7) . ?
C7 P1 1.818(5) . ?
C8 H8 0.9300 . ?
C8 C9 1.382(9) . ?
C9 H9 0.9300 . ?
C9 C10 1.371(10) . ?
C10 H10 0.9300 . ?
C10 C11 1.365(11) . ?
C11 H11 0.9300 . ?
C11 C12 1.389(9) . ?
C12 H12 0.9300 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C15 1.517(6) . ?
C13 P1 1.844(5) . ?
C14 C19 1.3900 . ?
C14 C15 1.3900 . ?
C14 Pd1 1.9859(19) . ?
C19 C18 1.3900 . ?
C19 C20 1.479(5) . ?
C18 H18 0.9300 . ?
C18 C17 1.3900 . ?
C17 H17 0.9300 . ?
C17 C16 1.3900 . ?
C16 H16 0.9300 . ?
C16 C15 1.3900 . ?
C20 N1 1.294(6) . ?
C20 N2 1.350(6) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C22 1.541(7) . ?
C21 N2 1.476(7) . ?
C22 H22 0.9800 . ?
C22 C23 1.521(7) . ?
C22 N1 1.487(6) . ?
C23 C28 1.3900 . ?
C23 C24 1.3900 . ?
C28 H28 0.9300 . ?
C28 C27 1.3900 . ?
C27 H27 0.9300 . ?
C27 C26 1.3900 . ?
C26 H26 0.9300 . ?
C26 C25 1.3900 . ?
C25 H25 0.9300 . ?
C25 C24 1.3900 . ?
C24 H24 0.9300 . ?
C29 C30 1.369(8) . ?
C29 C34 1.392(7) . ?
C29 N2 1.435(7) . ?
C30 H30 0.9300 . ?
C30 C31 1.385(8) . ?
C31 H31 0.9300 . ?
C31 C32 1.387(7) . ?
C32 C33 1.374(8) . ?
C32 O1 1.373(6) . ?
C33 H33 0.9300 . ?
C33 C34 1.381(8) . ?
C34 H34 0.9300 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C35 O1 1.420(8) . ?
Cl1 Pd1 2.3942(12) . ?
N1 Pd1 2.082(4) . ?
P1 Pd1 2.2175(12) . ?

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
C2 C1 C6 120.2(5) . . ?
C2 C1 P1 119.2(4) . . ?
C6 C1 P1 120.5(4) . . ?
C1 C2 H2 120.3 . . ?
C1 C2 C3 119.4(5) . . ?
C3 C2 H2 120.3 . . ?
C2 C3 H3 119.8 . . ?
C4 C3 C2 120.3(6) . . ?
C4 C3 H3 119.8 . . ?
C3 C4 H4 120.1 . . ?
C5 C4 C3 119.9(6) . . ?
C5 C4 H4 120.1 . . ?
C4 C5 H5 119.8 . . ?
C4 C5 C6 120.5(6) . . ?
C6 C5 H5 119.8 . . ?
C1 C6 H6 120.2 . . ?
C5 C6 C1 119.6(6) . . ?
C5 C6 H6 120.2 . . ?
C8 C7 C12 119.0(5) . . ?
C8 C7 P1 116.4(4) . . ?
C12 C7 P1 124.4(4) . . ?
C7 C8 H8 120.0 . . ?
C7 C8 C9 119.9(6) . . ?
C9 C8 H8 120.0 . . ?
C8 C9 H9 119.5 . . ?
C10 C9 C8 121.1(7) . . ?
C10 C9 H9 119.5 . . ?
C9 C10 H10 120.4 . . ?
C11 C10 C9 119.2(6) . . ?
C11 C10 H10 120.4 . . ?
C10 C11 H11 119.7 . . ?
C10 C11 C12 120.6(6) . . ?
C12 C11 H11 119.7 . . ?
C7 C12 C11 120.2(6) . . ?
C7 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
H13A C13 H13B 108.7 . . ?
C15 C13 H13A 110.6 . . ?
C15 C13 H13B 110.6 . . ?
C15 C13 P1 105.8(3) . . ?
P1 C13 H13A 110.6 . . ?
P1 C13 H13B 110.6 . . ?
C19 C14 C15 120.0 . . ?
C19 C14 Pd1 115.63(15) . . ?
C15 C14 Pd1 124.34(15) . . ?
C14 C19 C20 113.2(3) . . ?
C18 C19 C14 120.0 . . ?
C18 C19 C20 126.7(3) . . ?
C19 C18 H18 120.0 . . ?
C19 C18 C17 120.0 . . ?
C17 C18 H18 120.0 . . ?
C18 C17 H17 120.0 . . ?
C16 C17 C18 120.0 . . ?
C16 C17 H17 120.0 . . ?
C17 C16 H16 120.0 . . ?
C17 C16 C15 120.0 . . ?
C15 C16 H16 120.0 . . ?
C14 C15 C13 117.3(3) . . ?
C16 C15 C13 122.5(3) . . ?
C16 C15 C14 120.0 . . ?
N1 C20 C19 116.4(4) . . ?
N1 C20 N2 114.6(4) . . ?
N2 C20 C19 128.8(4) . . ?
H21A C21 H21B 109.3 . . ?
C22 C21 H21A 111.4 . . ?
C22 C21 H21B 111.4 . . ?
N2 C21 H21A 111.4 . . ?
N2 C21 H21B 111.4 . . ?
N2 C21 C22 101.8(4) . . ?
C21 C22 H22 108.9 . . ?
C23 C22 C21 114.4(5) . . ?
C23 C22 H22 108.9 . . ?
N1 C22 C21 102.2(4) . . ?
N1 C22 H22 108.9 . . ?
N1 C22 C23 113.2(4) . . ?
C28 C23 C22 118.6(3) . . ?
C28 C23 C24 120.0 . . ?
C24 C23 C22 121.4(3) . . ?
C23 C28 H28 120.0 . . ?
C27 C28 C23 120.0 . . ?
C27 C28 H28 120.0 . . ?
C28 C27 H27 120.0 . . ?
C28 C27 C26 120.0 . . ?
C26 C27 H27 120.0 . . ?
C27 C26 H26 120.0 . . ?
C25 C26 C27 120.0 . . ?
C25 C26 H26 120.0 . . ?
C26 C25 H25 120.0 . . ?
C26 C25 C24 120.0 . . ?
C24 C25 H25 120.0 . . ?
C23 C24 H24 120.0 . . ?
C25 C24 C23 120.0 . . ?
C25 C24 H24 120.0 . . ?
C30 C29 C34 119.5(5) . . ?
C30 C29 N2 121.3(5) . . ?
C34 C29 N2 119.2(5) . . ?
C29 C30 H30 119.3 . . ?
C29 C30 C31 121.4(5) . . ?
C31 C30 H30 119.3 . . ?
C30 C31 H31 120.5 . . ?
C30 C31 C32 118.9(5) . . ?
C32 C31 H31 120.5 . . ?
C33 C32 C31 120.0(5) . . ?
O1 C32 C31 123.7(5) . . ?
O1 C32 C33 116.3(5) . . ?
C32 C33 H33 119.6 . . ?
C32 C33 C34 120.8(5) . . ?
C34 C33 H33 119.6 . . ?
C29 C34 H34 120.3 . . ?
C33 C34 C29 119.4(5) . . ?
C33 C34 H34 120.3 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O1 C35 H35A 109.5 . . ?
O1 C35 H35B 109.5 . . ?
O1 C35 H35C 109.5 . . ?
C20 N1 C22 108.7(4) . . ?
C20 N1 Pd1 114.3(3) . . ?
C22 N1 Pd1 137.0(3) . . ?
C20 N2 C21 107.3(4) . . ?
C20 N2 C29 126.5(5) . . ?
C29 N2 C21 118.3(4) . . ?
C32 O1 C35 117.2(5) . . ?
C1 P1 C13 104.7(2) . . ?
C1 P1 Pd1 120.81(17) . . ?
C7 P1 C1 106.9(2) . . ?
C7 P1 C13 107.2(3) . . ?
C7 P1 Pd1 111.50(16) . . ?
C13 P1 Pd1 104.76(17) . . ?
C14 Pd1 Cl1 174.37(9) . . ?
C14 Pd1 N1 79.59(15) . . ?
C14 Pd1 P1 82.12(9) . . ?
N1 Pd1 Cl1 97.04(12) . . ?
N1 Pd1 P1 161.59(12) . . ?
P1 Pd1 Cl1 101.02(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
C1 C2 C3 C4 -0.6(10) . . . . ?
C2 C1 C6 C5 -2.2(10) . . . . ?
C2 C1 P1 C7 -133.3(5) . . . . ?
C2 C1 P1 C13 113.2(5) . . . . ?
C2 C1 P1 Pd1 -4.4(5) . . . . ?
C2 C3 C4 C5 -3.0(11) . . . . ?
C3 C4 C5 C6 4.0(12) . . . . ?
C4 C5 C6 C1 -1.4(12) . . . . ?
C6 C1 C2 C3 3.2(9) . . . . ?
C6 C1 P1 C7 50.0(5) . . . . ?
C6 C1 P1 C13 -63.6(5) . . . . ?
C6 C1 P1 Pd1 178.8(4) . . . . ?
C7 C8 C9 C10 -1.9(12) . . . . ?
C8 C7 C12 C11 -0.1(8) . . . . ?
C8 C7 P1 C1 81.6(5) . . . . ?
C8 C7 P1 C13 -166.6(5) . . . . ?
C8 C7 P1 Pd1 -52.4(5) . . . . ?
C8 C9 C10 C11 0.8(12) . . . . ?
C9 C10 C11 C12 0.7(11) . . . . ?
C10 C11 C12 C7 -1.1(9) . . . . ?
C12 C7 C8 C9 1.5(10) . . . . ?
C12 C7 P1 C1 -103.7(5) . . . . ?
C12 C7 P1 C13 8.2(5) . . . . ?
C12 C7 P1 Pd1 122.3(4) . . . . ?
C14 C19 C18 C17 0.0 . . . . ?
C14 C19 C20 N1 1.8(5) . . . . ?
C14 C19 C20 N2 177.4(4) . . . . ?
C19 C14 C15 C13 174.1(4) . . . . ?
C19 C14 C15 C16 0.0 . . . . ?
C19 C18 C17 C16 0.0 . . . . ?
C19 C20 N1 C22 172.9(4) . . . . ?
C19 C20 N1 Pd1 -8.0(5) . . . . ?
C19 C20 N2 C21 172.1(5) . . . . ?
C19 C20 N2 C29 24.1(8) . . . . ?
C18 C19 C20 N1 -174.2(3) . . . . ?
C18 C19 C20 N2 1.5(7) . . . . ?
C18 C17 C16 C15 0.0 . . . . ?
C17 C16 C15 C13 -173.8(4) . . . . ?
C17 C16 C15 C14 0.0 . . . . ?
C15 C13 P1 C1 -152.5(3) . . . . ?
C15 C13 P1 C7 94.2(4) . . . . ?
C15 C13 P1 Pd1 -24.4(4) . . . . ?
C15 C14 C19 C18 0.0 . . . . ?
C15 C14 C19 C20 -176.2(3) . . . . ?
C20 C19 C18 C17 175.7(4) . . . . ?
C21 C22 C23 C28 46.2(5) . . . . ?
C21 C22 C23 C24 -136.2(4) . . . . ?
C21 C22 N1 C20 16.5(6) . . . . ?
C21 C22 N1 Pd1 -162.3(4) . . . . ?
C22 C21 N2 C20 21.2(6) . . . . ?
C22 C21 N2 C29 172.2(5) . . . . ?
C22 C23 C28 C27 177.6(4) . . . . ?
C22 C23 C24 C25 -177.6(4) . . . . ?
C23 C22 N1 C20 -107.0(5) . . . . ?
C23 C22 N1 Pd1 74.2(6) . . . . ?
C23 C28 C27 C26 0.0 . . . . ?
C28 C23 C24 C25 0.0 . . . . ?
C28 C27 C26 C25 0.0 . . . . ?
C27 C26 C25 C24 0.0 . . . . ?
C26 C25 C24 C23 0.0 . . . . ?
C24 C23 C28 C27 0.0 . . . . ?
C29 C30 C31 C32 -2.0(9) . . . . ?
C30 C29 C34 C33 -0.2(8) . . . . ?
C30 C29 N2 C20 54.6(8) . . . . ?
C30 C29 N2 C21 -90.2(7) . . . . ?
C30 C31 C32 C33 0.8(8) . . . . ?
C30 C31 C32 O1 -179.8(5) . . . . ?
C31 C32 C33 C34 0.7(9) . . . . ?
C31 C32 O1 C35 7.1(9) . . . . ?
C32 C33 C34 C29 -1.0(9) . . . . ?
C33 C32 O1 C35 -173.4(6) . . . . ?
C34 C29 C30 C31 1.7(9) . . . . ?
C34 C29 N2 C20 -127.0(6) . . . . ?
C34 C29 N2 C21 88.1(7) . . . . ?
N1 C20 N2 C21 -12.2(6) . . . . ?
N1 C20 N2 C29 -160.2(5) . . . . ?
N1 C22 C23 C28 162.6(3) . . . . ?
N1 C22 C23 C24 -19.8(5) . . . . ?
N2 C20 N1 C22 -3.4(6) . . . . ?
N2 C20 N1 Pd1 175.7(3) . . . . ?
N2 C21 C22 C23 100.7(5) . . . . ?
N2 C21 C22 N1 -22.0(6) . . . . ?
N2 C29 C30 C31 -180.0(5) . . . . ?
N2 C29 C34 C33 -178.6(5) . . . . ?
O1 C32 C33 C34 -178.8(5) . . . . ?
P1 C1 C2 C3 -173.6(5) . . . . ?
P1 C1 C6 C5 174.5(6) . . . . ?
P1 C7 C8 C9 176.6(6) . . . . ?
P1 C7 C12 C11 -174.7(4) . . . . ?
P1 C13 C15 C14 21.7(4) . . . . ?
P1 C13 C15 C16 -164.4(2) . . . . ?
Pd1 C14 C19 C18 -178.0(2) . . . . ?
Pd1 C14 C19 C20 5.8(3) . . . . ?
Pd1 C14 C15 C13 -8.1(4) . . . . ?
Pd1 C14 C15 C16 177.8(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.279
_oxdiff_exptl_absorpt_empirical_full_min 0.887
####################################################################### 
# 
# 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_202105139a
_database_code_depnum_ccdc_archive 'CCDC 2154139'
loop_
_audit_author_name
_audit_author_address
'Jun-Jian Huang'
;Zhengzhou University
China
;
_audit_update_record             
;
2022-04-01 deposited with the CCDC.	2022-05-03 downloaded from the CCDC.
;
_audit_creation_date             2022-03-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C41 H32 Cl N2 O P Pd'
_chemical_formula_sum            'C41 H32 Cl N2 O P Pd'
_chemical_formula_weight         741.50
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         C41H32O1N2Pd1Cl1P1
_chemical_oxdiff_usercomment     r
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.1215 3.9337 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   9.34262(12)
_cell_length_b                   14.76131(19)
_cell_length_c                   24.6818(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3403.85(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5653
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      71.0460
_cell_measurement_theta_min      4.6620
_shelx_estimated_absorpt_T_max   0.543
_shelx_estimated_absorpt_T_min   0.347
_exptl_absorpt_coefficient_mu    5.838
_exptl_absorpt_correction_T_max  0.617
_exptl_absorpt_correction_T_min  0.447
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.447
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1512
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-4 3 -12 0.0923
2 -9 -1 0.0764
5 4 -7 0.0506
-2 -4 -14 0.0781
-4 5 -10 0.0881
-2 -5 12 0.0483
-2 6 11 0.1258
-5 -5 -1 0.0633
-4 5 6 0.1329
-6 2 4 0.1019
3 8 -3 0.0947
-5 0 -7 0.0574
-6 -1 4 0.0714
2 5 12 0.0881
2 -9 -5 0.0631
5 0 7 0.0672

_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.171
_exptl_crystal_size_min          0.119
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-3.5494 3.1030 -11.8971 -0.2318 -0.9659 0.1155
2.3164 -8.8427 -0.8708 0.0879 0.3675 -0.9259
4.7087 4.4324 -6.8706 -0.9659 0.2318 0.1151
-2.0137 -3.7569 -13.7378 -0.1828 -0.7607 -0.6228
-4.0006 4.9736 -10.0323 -0.1866 -0.9697 0.3502
-2.0024 -4.9833 12.0300 0.9086 0.3188 -0.1247
-2.0018 6.0274 10.9696 0.4045 0.1253 0.8911
-5.0024 -5.0200 -0.9755 0.7049 -0.5829 -0.3489
-4.0023 5.0101 5.9725 0.4588 -0.3111 0.7353
-6.0031 1.9973 3.9873 0.7183 -0.5963 0.4627
3.0020 8.0096 -3.0431 -0.7789 0.1323 0.5954
-5.0016 -0.0278 -7.0046 0.2521 -0.8991 -0.0207
-6.0032 -1.0063 4.0037 0.8448 -0.5547 0.1791
1.9999 5.0379 11.9773 0.0595 0.6691 0.7024
2.0011 -9.0172 -4.9514 -0.0361 0.1633 -1.0303
5.0016 0.0278 7.0046 -0.2521 0.8991 0.0207

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0413
_diffrn_reflns_av_unetI/netI     0.0567
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            13142
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.075
_diffrn_reflns_theta_max         67.075
_diffrn_reflns_theta_min         3.582
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.2312
_diffrn_detector_type            Eos
_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    -54.00 -28.00   1.00    1.25    --  -33.50 -57.00-180.00   26
  2  ω    -87.00 -45.00   1.00    1.25    --  -33.50 178.00 -60.00   42
  3  ω     30.00  58.00   1.00    1.25    --   36.47 -37.00-120.00   28
  4  ω    -34.00  11.00   1.00    1.25    --   36.47 -37.00  60.00   45
  5  ω     57.00  85.00   1.00    1.25    --   36.47 178.00-120.00   28
  6  ω     -1.00  28.00   1.00    1.25    --   36.47 -99.00 -90.00   29
  7  ω     29.00  93.00   1.00    1.25    --   36.47  77.00 -90.00   64
  8  ω     45.00  77.00   1.00    1.25    --   36.47 -99.00 -90.00   32
  9  ω     57.00 109.00   1.00    1.25    --   36.47 178.00-180.00   52
 10  ω     80.00 110.00   1.00    1.25    --   36.47 178.00 -30.00   30
 11  ω    -32.00  23.00   1.00    1.25    --   36.47 -37.00-120.00   55
 12  ω     63.00 106.00   1.00    5.00    --  108.00 -94.00   0.00   43
 13  ω     88.00 130.00   1.00    5.00    --  108.00  45.00 -30.00   42
 14  ω    102.00 178.00   1.00    5.00    --  108.00  45.00  60.00   76
 15  ω     39.00  88.00   1.00    5.00    --  108.00 -94.00-150.00   49
 16  ω     37.00  81.00   1.00    5.00    --  108.00-111.00 -90.00   44
 17  ω     88.00 178.00   1.00    5.00    --  108.00  45.00  30.00   90
 18  ω     39.00 109.00   1.00    5.00    --  108.00 -94.00 -90.00   70
 19  ω     39.00  69.00   1.00    5.00    --  108.00 -94.00 -60.00   30
 20  ω     80.00 126.00   1.00    5.00    --  108.00 -61.00-120.00   46
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1067567000
_diffrn_orient_matrix_UB_12      -0.0418795000
_diffrn_orient_matrix_UB_13      0.0404067000
_diffrn_orient_matrix_UB_21      0.1221593000
_diffrn_orient_matrix_UB_22      -0.0136146000
_diffrn_orient_matrix_UB_23      0.0411919000
_diffrn_orient_matrix_UB_31      -0.0297829000
_diffrn_orient_matrix_UB_32      0.0945548000
_diffrn_orient_matrix_UB_33      0.0238426000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.768
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                5503
_reflns_number_total             6055
_reflns_odcompleteness_completeness 99.77
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.304
_refine_diff_density_min         -0.406
_refine_diff_density_rms         0.061
_refine_ls_abs_structure_details 
;
 Flack x determined using 2164 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.024(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         6055
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0382
_refine_ls_R_factor_gt           0.0320
_refine_ls_restrained_S_all      1.013
_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)+(0.0255P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0684
_refine_ls_wR_factor_ref         0.0723
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C9(H9), C10(H10)
2.b Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C13(H13), C14(H14), C15(H15), C16(H16), C17(H17),
 C19(H19), C20(H20), C21(H21), C22(H22), C23(H23), C25(H25), C26(H26), C27(H27),
  C28(H28), C29(H29), C31(H31), C32(H32), C33(H33), C34(H34), C35(H35),
 C37(H37), C38(H38), C39(H39), C40(H40), C41(H41)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.54869(4) 0.62885(2) 0.38303(2) 0.02860(9) Uani 1 1 d . . . . .
Cl1 Cl 0.6369(2) 0.51620(10) 0.32331(6) 0.0489(4) Uani 1 1 d . . . . .
P1 P 0.43146(17) 0.54216(9) 0.44137(5) 0.0330(3) Uani 1 1 d . . . . .
O1 O 0.7000(5) 0.9926(3) 0.40709(18) 0.0491(11) Uani 1 1 d . . . . .
N1 N 0.6271(5) 0.7406(3) 0.34099(19) 0.0324(10) Uani 1 1 d . . . . .
N2 N 0.6720(5) 0.8893(3) 0.33834(19) 0.0324(10) Uani 1 1 d . . . . .
C1 C 0.4806(6) 0.7282(3) 0.4308(2) 0.0301(12) Uani 1 1 d . . . . .
C2 C 0.4005(6) 0.7138(4) 0.4777(2) 0.0343(12) Uani 1 1 d . . . . .
C3 C 0.3431(7) 0.7891(4) 0.5044(2) 0.0422(14) Uani 1 1 d . . . . .
H3 H 0.2863 0.7807 0.5349 0.051 Uiso 1 1 calc R . . . .
C4 C 0.3701(7) 0.8764(5) 0.4857(2) 0.0462(14) Uani 1 1 d . . . . .
H4 H 0.3290 0.9257 0.5032 0.055 Uiso 1 1 calc R . . . .
C5 C 0.4568(7) 0.8903(3) 0.4416(2) 0.0385(12) Uani 1 1 d . . . . .
H5 H 0.4769 0.9490 0.4303 0.046 Uiso 1 1 calc R . . . .
C6 C 0.5147(6) 0.8171(3) 0.4137(2) 0.0320(12) Uani 1 1 d . . . . .
C7 C 0.3825(7) 0.6186(4) 0.4978(2) 0.0448(14) Uani 1 1 d . . . . .
H7A H 0.2841 0.6082 0.5087 0.054 Uiso 1 1 calc R . . . .
H7B H 0.4441 0.6079 0.5287 0.054 Uiso 1 1 calc R . . . .
C8 C 0.6059(6) 0.8176(3) 0.3647(2) 0.0297(11) Uani 1 1 d . . . . .
C9 C 0.7659(6) 0.8509(3) 0.2949(2) 0.0332(12) Uani 1 1 d . . . . .
H9 H 0.7457 0.8811 0.2603 0.040 Uiso 1 1 calc R . . . .
C10 C 0.7149(6) 0.7500(4) 0.2923(2) 0.0345(12) Uani 1 1 d . . . . .
H10 H 0.7982 0.7100 0.2951 0.041 Uiso 1 1 calc R . . . .
C11 C 0.7053(6) 0.9760(4) 0.3593(2) 0.0329(12) Uani 1 1 d . . . . .
C12 C 0.7507(6) 1.0431(4) 0.3180(2) 0.0352(12) Uani 1 1 d . . . . .
C13 C 0.8629(7) 1.1014(4) 0.3307(3) 0.0479(15) Uani 1 1 d . . . . .
H13 H 0.9074 1.0978 0.3643 0.057 Uiso 1 1 calc R . . . .
C14 C 0.9077(8) 1.1643(5) 0.2934(3) 0.063(2) Uani 1 1 d . . . . .
H14 H 0.9833 1.2028 0.3017 0.075 Uiso 1 1 calc R . . . .
C15 C 0.8412(9) 1.1706(5) 0.2439(3) 0.064(2) Uani 1 1 d . . . . .
H15 H 0.8726 1.2132 0.2188 0.077 Uiso 1 1 calc R . . . .
C16 C 0.7280(8) 1.1143(4) 0.2311(3) 0.0543(17) Uani 1 1 d . . . . .
H16 H 0.6832 1.1193 0.1976 0.065 Uiso 1 1 calc R . . . .
C17 C 0.6819(6) 1.0510(4) 0.2678(3) 0.0402(13) Uani 1 1 d . . . . .
H17 H 0.6052 1.0134 0.2593 0.048 Uiso 1 1 calc R . . . .
C18 C 0.9228(6) 0.8617(4) 0.3089(2) 0.0328(11) Uani 1 1 d . . . . .
C19 C 1.0121(6) 0.9082(4) 0.2745(2) 0.0407(14) Uani 1 1 d . . . . .
H19 H 0.9755 0.9326 0.2427 0.049 Uiso 1 1 calc R . . . .
C20 C 1.1555(8) 0.9192(5) 0.2864(3) 0.0555(18) Uani 1 1 d . . . . .
H20 H 1.2150 0.9500 0.2625 0.067 Uiso 1 1 calc R . . . .
C21 C 1.2095(7) 0.8849(5) 0.3333(3) 0.0575(18) Uani 1 1 d . . . . .
H21 H 1.3060 0.8926 0.3414 0.069 Uiso 1 1 calc R . . . .
C22 C 1.1226(8) 0.8390(5) 0.3686(3) 0.0538(18) Uani 1 1 d . . . . .
H22 H 1.1600 0.8163 0.4008 0.065 Uiso 1 1 calc R . . . .
C23 C 0.9791(7) 0.8264(4) 0.3565(2) 0.0438(15) Uani 1 1 d . . . . .
H23 H 0.9206 0.7943 0.3802 0.053 Uiso 1 1 calc R . . . .
C24 C 0.6355(6) 0.7293(4) 0.2403(2) 0.0364(13) Uani 1 1 d . . . . .
C25 C 0.6857(8) 0.6620(4) 0.2060(3) 0.0524(17) Uani 1 1 d . . . . .
H25 H 0.7631 0.6266 0.2166 0.063 Uiso 1 1 calc R . . . .
C26 C 0.6224(11) 0.6471(6) 0.1564(3) 0.073(3) Uani 1 1 d . . . . .
H26 H 0.6577 0.6021 0.1337 0.088 Uiso 1 1 calc R . . . .
C27 C 0.5058(10) 0.6989(6) 0.1401(3) 0.074(3) Uani 1 1 d . . . . .
H27 H 0.4627 0.6887 0.1067 0.089 Uiso 1 1 calc R . . . .
C28 C 0.4553(10) 0.7654(5) 0.1740(3) 0.0642(19) Uani 1 1 d . . . . .
H28 H 0.3776 0.8007 0.1636 0.077 Uiso 1 1 calc R . . . .
C29 C 0.5198(7) 0.7797(4) 0.2235(3) 0.0489(16) Uani 1 1 d . . . . .
H29 H 0.4842 0.8247 0.2462 0.059 Uiso 1 1 calc R . . . .
C30 C 0.2633(7) 0.4984(4) 0.4138(2) 0.0374(13) Uani 1 1 d . . . . .
C31 C 0.1424(8) 0.5517(5) 0.4132(3) 0.0596(18) Uani 1 1 d . . . . .
H31 H 0.1450 0.6097 0.4279 0.071 Uiso 1 1 calc R . . . .
C32 C 0.0171(7) 0.5191(6) 0.3906(3) 0.071(2) Uani 1 1 d . . . . .
H32 H -0.0646 0.5550 0.3902 0.085 Uiso 1 1 calc R . . . .
C33 C 0.0134(9) 0.4336(7) 0.3687(3) 0.072(3) Uani 1 1 d . . . . .
H33 H -0.0711 0.4111 0.3540 0.086 Uiso 1 1 calc R . . . .
C34 C 0.1331(9) 0.3822(6) 0.3687(3) 0.066(2) Uani 1 1 d . . . . .
H34 H 0.1297 0.3244 0.3539 0.079 Uiso 1 1 calc R . . . .
C35 C 0.2613(8) 0.4137(4) 0.3904(3) 0.0508(16) Uani 1 1 d . . . . .
H35 H 0.3437 0.3784 0.3891 0.061 Uiso 1 1 calc R . . . .
C36 C 0.5215(7) 0.4453(4) 0.4715(2) 0.0398(13) Uani 1 1 d . . . . .
C37 C 0.4562(10) 0.3963(4) 0.5127(3) 0.0584(18) Uani 1 1 d . . . . .
H37 H 0.3644 0.4109 0.5244 0.070 Uiso 1 1 calc R . . . .
C38 C 0.5309(11) 0.3248(5) 0.5363(3) 0.072(2) Uani 1 1 d . . . . .
H38 H 0.4882 0.2911 0.5637 0.086 Uiso 1 1 calc R . . . .
C39 C 0.6672(11) 0.3036(6) 0.5194(4) 0.081(3) Uani 1 1 d . . . . .
H39 H 0.7176 0.2572 0.5363 0.097 Uiso 1 1 calc R . . . .
C40 C 0.7279(10) 0.3507(6) 0.4780(4) 0.082(3) Uani 1 1 d . . . . .
H40 H 0.8178 0.3342 0.4651 0.099 Uiso 1 1 calc R . . . .
C41 C 0.6553(8) 0.4236(5) 0.4546(3) 0.0551(17) Uani 1 1 d . . . . .
H41 H 0.6989 0.4574 0.4274 0.066 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 2.3701(15) . ?
Pd1 P1 2.2159(14) . ?
Pd1 N1 2.082(4) . ?
Pd1 C1 1.987(5) . ?
P1 C7 1.850(6) . ?
P1 C30 1.829(6) . ?
P1 C36 1.817(6) . ?
O1 C11 1.205(7) . ?
N1 C8 1.294(7) . ?
N1 C10 1.462(7) . ?
N2 C8 1.387(7) . ?
N2 C9 1.498(7) . ?
N2 C11 1.416(7) . ?
C1 C2 1.394(8) . ?
C1 C6 1.414(7) . ?
C2 C3 1.399(8) . ?
C2 C7 1.499(8) . ?
C3 H3 0.9300 . ?
C3 C4 1.392(9) . ?
C4 H4 0.9300 . ?
C4 C5 1.372(8) . ?
C5 H5 0.9300 . ?
C5 C6 1.391(7) . ?
C6 C8 1.479(7) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C9 H9 0.9800 . ?
C9 C10 1.565(7) . ?
C9 C18 1.515(7) . ?
C10 H10 0.9800 . ?
C10 C24 1.513(8) . ?
C11 C12 1.484(8) . ?
C12 C13 1.393(8) . ?
C12 C17 1.400(8) . ?
C13 H13 0.9300 . ?
C13 C14 1.371(9) . ?
C14 H14 0.9300 . ?
C14 C15 1.374(11) . ?
C15 H15 0.9300 . ?
C15 C16 1.382(10) . ?
C16 H16 0.9300 . ?
C16 C17 1.370(9) . ?
C17 H17 0.9300 . ?
C18 C19 1.374(8) . ?
C18 C23 1.387(8) . ?
C19 H19 0.9300 . ?
C19 C20 1.381(9) . ?
C20 H20 0.9300 . ?
C20 C21 1.359(10) . ?
C21 H21 0.9300 . ?
C21 C22 1.371(10) . ?
C22 H22 0.9300 . ?
C22 C23 1.386(9) . ?
C23 H23 0.9300 . ?
C24 C25 1.386(8) . ?
C24 C29 1.376(9) . ?
C25 H25 0.9300 . ?
C25 C26 1.376(10) . ?
C26 H26 0.9300 . ?
C26 C27 1.391(12) . ?
C27 H27 0.9300 . ?
C27 C28 1.373(12) . ?
C28 H28 0.9300 . ?
C28 C29 1.378(10) . ?
C29 H29 0.9300 . ?
C30 C31 1.377(10) . ?
C30 C35 1.378(8) . ?
C31 H31 0.9300 . ?
C31 C32 1.384(10) . ?
C32 H32 0.9300 . ?
C32 C33 1.373(11) . ?
C33 H33 0.9300 . ?
C33 C34 1.351(11) . ?
C34 H34 0.9300 . ?
C34 C35 1.392(10) . ?
C35 H35 0.9300 . ?
C36 C37 1.390(8) . ?
C36 C41 1.356(10) . ?
C37 H37 0.9300 . ?
C37 C38 1.391(10) . ?
C38 H38 0.9300 . ?
C38 C39 1.375(13) . ?
C39 H39 0.9300 . ?
C39 C40 1.361(12) . ?
C40 H40 0.9300 . ?
C40 C41 1.397(10) . ?
C41 H41 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Pd1 Cl1 99.84(5) . . ?
N1 Pd1 Cl1 97.09(13) . . ?
N1 Pd1 P1 162.82(13) . . ?
C1 Pd1 Cl1 176.90(16) . . ?
C1 Pd1 P1 83.25(16) . . ?
C1 Pd1 N1 79.8(2) . . ?
C7 P1 Pd1 104.99(19) . . ?
C30 P1 Pd1 112.78(19) . . ?
C30 P1 C7 106.4(3) . . ?
C36 P1 Pd1 119.4(2) . . ?
C36 P1 C7 106.6(3) . . ?
C36 P1 C30 105.8(3) . . ?
C8 N1 Pd1 114.6(4) . . ?
C8 N1 C10 112.0(4) . . ?
C10 N1 Pd1 133.0(4) . . ?
C8 N2 C9 108.0(4) . . ?
C8 N2 C11 128.0(5) . . ?
C11 N2 C9 118.4(4) . . ?
C2 C1 Pd1 123.5(4) . . ?
C2 C1 C6 120.7(5) . . ?
C6 C1 Pd1 115.8(4) . . ?
C1 C2 C3 118.4(5) . . ?
C1 C2 C7 118.5(5) . . ?
C3 C2 C7 123.1(5) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 C2 120.6(5) . . ?
C4 C3 H3 119.7 . . ?
C3 C4 H4 119.7 . . ?
C5 C4 C3 120.6(6) . . ?
C5 C4 H4 119.7 . . ?
C4 C5 H5 119.8 . . ?
C4 C5 C6 120.4(5) . . ?
C6 C5 H5 119.8 . . ?
C1 C6 C8 112.3(5) . . ?
C5 C6 C1 119.0(5) . . ?
C5 C6 C8 128.6(5) . . ?
P1 C7 H7A 110.3 . . ?
P1 C7 H7B 110.3 . . ?
C2 C7 P1 107.2(4) . . ?
C2 C7 H7A 110.3 . . ?
C2 C7 H7B 110.3 . . ?
H7A C7 H7B 108.5 . . ?
N1 C8 N2 112.9(5) . . ?
N1 C8 C6 117.0(5) . . ?
N2 C8 C6 130.1(5) . . ?
N2 C9 H9 109.8 . . ?
N2 C9 C10 102.2(4) . . ?
N2 C9 C18 111.3(4) . . ?
C10 C9 H9 109.8 . . ?
C18 C9 H9 109.8 . . ?
C18 C9 C10 113.9(5) . . ?
N1 C10 C9 103.1(4) . . ?
N1 C10 H10 109.2 . . ?
N1 C10 C24 113.8(5) . . ?
C9 C10 H10 109.2 . . ?
C24 C10 C9 112.1(5) . . ?
C24 C10 H10 109.2 . . ?
O1 C11 N2 122.1(5) . . ?
O1 C11 C12 123.3(6) . . ?
N2 C11 C12 114.5(5) . . ?
C13 C12 C11 118.2(5) . . ?
C13 C12 C17 119.6(6) . . ?
C17 C12 C11 122.2(5) . . ?
C12 C13 H13 120.1 . . ?
C14 C13 C12 119.8(7) . . ?
C14 C13 H13 120.1 . . ?
C13 C14 H14 119.9 . . ?
C13 C14 C15 120.3(7) . . ?
C15 C14 H14 119.9 . . ?
C14 C15 H15 119.7 . . ?
C14 C15 C16 120.6(7) . . ?
C16 C15 H15 119.7 . . ?
C15 C16 H16 120.0 . . ?
C17 C16 C15 120.0(7) . . ?
C17 C16 H16 120.0 . . ?
C12 C17 H17 120.1 . . ?
C16 C17 C12 119.7(6) . . ?
C16 C17 H17 120.1 . . ?
C19 C18 C9 119.9(5) . . ?
C19 C18 C23 118.7(6) . . ?
C23 C18 C9 121.4(5) . . ?
C18 C19 H19 119.5 . . ?
C18 C19 C20 121.1(6) . . ?
C20 C19 H19 119.5 . . ?
C19 C20 H20 120.1 . . ?
C21 C20 C19 119.9(7) . . ?
C21 C20 H20 120.1 . . ?
C20 C21 H21 119.8 . . ?
C20 C21 C22 120.4(7) . . ?
C22 C21 H21 119.8 . . ?
C21 C22 H22 120.0 . . ?
C21 C22 C23 120.1(7) . . ?
C23 C22 H22 120.0 . . ?
C18 C23 H23 120.0 . . ?
C22 C23 C18 120.0(6) . . ?
C22 C23 H23 120.0 . . ?
C25 C24 C10 119.8(6) . . ?
C29 C24 C10 122.0(5) . . ?
C29 C24 C25 118.0(6) . . ?
C24 C25 H25 119.6 . . ?
C26 C25 C24 120.8(8) . . ?
C26 C25 H25 119.6 . . ?
C25 C26 H26 119.8 . . ?
C25 C26 C27 120.4(8) . . ?
C27 C26 H26 119.8 . . ?
C26 C27 H27 120.5 . . ?
C28 C27 C26 119.0(7) . . ?
C28 C27 H27 120.5 . . ?
C27 C28 H28 120.0 . . ?
C27 C28 C29 120.0(8) . . ?
C29 C28 H28 120.0 . . ?
C24 C29 C28 121.8(7) . . ?
C24 C29 H29 119.1 . . ?
C28 C29 H29 119.1 . . ?
C31 C30 P1 120.5(5) . . ?
C31 C30 C35 120.2(6) . . ?
C35 C30 P1 119.2(5) . . ?
C30 C31 H31 120.0 . . ?
C30 C31 C32 120.0(7) . . ?
C32 C31 H31 120.0 . . ?
C31 C32 H32 120.0 . . ?
C33 C32 C31 120.0(7) . . ?
C33 C32 H32 120.0 . . ?
C32 C33 H33 120.2 . . ?
C34 C33 C32 119.7(7) . . ?
C34 C33 H33 120.2 . . ?
C33 C34 H34 119.2 . . ?
C33 C34 C35 121.7(7) . . ?
C35 C34 H34 119.2 . . ?
C30 C35 C34 118.4(7) . . ?
C30 C35 H35 120.8 . . ?
C34 C35 H35 120.8 . . ?
C37 C36 P1 120.4(5) . . ?
C41 C36 P1 119.1(5) . . ?
C41 C36 C37 120.4(6) . . ?
C36 C37 H37 120.6 . . ?
C36 C37 C38 118.7(8) . . ?
C38 C37 H37 120.6 . . ?
C37 C38 H38 119.6 . . ?
C39 C38 C37 120.7(7) . . ?
C39 C38 H38 119.6 . . ?
C38 C39 H39 120.1 . . ?
C40 C39 C38 119.8(8) . . ?
C40 C39 H39 120.1 . . ?
C39 C40 H40 120.0 . . ?
C39 C40 C41 120.1(8) . . ?
C41 C40 H40 120.0 . . ?
C36 C41 C40 120.2(7) . . ?
C36 C41 H41 119.9 . . ?
C40 C41 H41 119.9 . . ?

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 C7 C2 15.8(5) . . . . ?
Pd1 P1 C30 C31 -80.7(6) . . . . ?
Pd1 P1 C30 C35 94.9(5) . . . . ?
Pd1 P1 C36 C37 172.5(5) . . . . ?
Pd1 P1 C36 C41 -5.1(6) . . . . ?
Pd1 N1 C8 N2 173.9(3) . . . . ?
Pd1 N1 C8 C6 -7.5(6) . . . . ?
Pd1 N1 C10 C9 -164.4(4) . . . . ?
Pd1 N1 C10 C24 73.9(7) . . . . ?
Pd1 C1 C2 C3 -172.0(4) . . . . ?
Pd1 C1 C2 C7 9.2(8) . . . . ?
Pd1 C1 C6 C5 172.7(4) . . . . ?
Pd1 C1 C6 C8 -4.5(6) . . . . ?
P1 C30 C31 C32 177.8(6) . . . . ?
P1 C30 C35 C34 -178.8(5) . . . . ?
P1 C36 C37 C38 -177.5(6) . . . . ?
P1 C36 C41 C40 178.7(6) . . . . ?
O1 C11 C12 C13 38.7(9) . . . . ?
O1 C11 C12 C17 -139.4(7) . . . . ?
N1 C10 C24 C25 -122.3(6) . . . . ?
N1 C10 C24 C29 62.7(7) . . . . ?
N2 C9 C10 N1 -12.3(6) . . . . ?
N2 C9 C10 C24 110.5(5) . . . . ?
N2 C9 C18 C19 -122.1(5) . . . . ?
N2 C9 C18 C23 57.2(7) . . . . ?
N2 C11 C12 C13 -139.6(6) . . . . ?
N2 C11 C12 C17 42.2(8) . . . . ?
C1 C2 C3 C4 -2.5(9) . . . . ?
C1 C2 C7 P1 -16.4(7) . . . . ?
C1 C6 C8 N1 7.9(7) . . . . ?
C1 C6 C8 N2 -173.7(5) . . . . ?
C2 C1 C6 C5 -5.6(8) . . . . ?
C2 C1 C6 C8 177.3(5) . . . . ?
C2 C3 C4 C5 -1.8(10) . . . . ?
C3 C2 C7 P1 164.9(5) . . . . ?
C3 C4 C5 C6 2.4(10) . . . . ?
C4 C5 C6 C1 1.3(9) . . . . ?
C4 C5 C6 C8 177.9(6) . . . . ?
C5 C6 C8 N1 -168.9(6) . . . . ?
C5 C6 C8 N2 9.5(10) . . . . ?
C6 C1 C2 C3 6.1(8) . . . . ?
C6 C1 C2 C7 -172.6(5) . . . . ?
C7 P1 C30 C31 33.9(6) . . . . ?
C7 P1 C30 C35 -150.5(5) . . . . ?
C7 P1 C36 C37 53.9(6) . . . . ?
C7 P1 C36 C41 -123.7(6) . . . . ?
C7 C2 C3 C4 176.2(6) . . . . ?
C8 N1 C10 C9 8.5(6) . . . . ?
C8 N1 C10 C24 -113.2(5) . . . . ?
C8 N2 C9 C10 12.6(6) . . . . ?
C8 N2 C9 C18 -109.2(5) . . . . ?
C8 N2 C11 O1 12.8(9) . . . . ?
C8 N2 C11 C12 -168.8(5) . . . . ?
C9 N2 C8 N1 -8.4(6) . . . . ?
C9 N2 C8 C6 173.2(5) . . . . ?
C9 N2 C11 O1 -137.5(6) . . . . ?
C9 N2 C11 C12 40.9(7) . . . . ?
C9 C10 C24 C25 121.2(6) . . . . ?
C9 C10 C24 C29 -53.9(7) . . . . ?
C9 C18 C19 C20 179.9(6) . . . . ?
C9 C18 C23 C22 -178.8(6) . . . . ?
C10 N1 C8 N2 -0.4(7) . . . . ?
C10 N1 C8 C6 178.2(5) . . . . ?
C10 C9 C18 C19 123.1(6) . . . . ?
C10 C9 C18 C23 -57.6(7) . . . . ?
C10 C24 C25 C26 -174.5(6) . . . . ?
C10 C24 C29 C28 174.5(6) . . . . ?
C11 N2 C8 N1 -161.1(5) . . . . ?
C11 N2 C8 C6 20.5(9) . . . . ?
C11 N2 C9 C10 168.4(5) . . . . ?
C11 N2 C9 C18 46.5(6) . . . . ?
C11 C12 C13 C14 -180.0(6) . . . . ?
C11 C12 C17 C16 179.9(6) . . . . ?
C12 C13 C14 C15 0.7(11) . . . . ?
C13 C12 C17 C16 1.7(9) . . . . ?
C13 C14 C15 C16 0.4(13) . . . . ?
C14 C15 C16 C17 -0.5(12) . . . . ?
C15 C16 C17 C12 -0.6(10) . . . . ?
C17 C12 C13 C14 -1.8(10) . . . . ?
C18 C9 C10 N1 107.8(5) . . . . ?
C18 C9 C10 C24 -129.4(5) . . . . ?
C18 C19 C20 C21 -1.0(11) . . . . ?
C19 C18 C23 C22 0.5(9) . . . . ?
C19 C20 C21 C22 0.4(12) . . . . ?
C20 C21 C22 C23 0.7(12) . . . . ?
C21 C22 C23 C18 -1.1(11) . . . . ?
C23 C18 C19 C20 0.6(9) . . . . ?
C24 C25 C26 C27 -0.5(11) . . . . ?
C25 C24 C29 C28 -0.6(10) . . . . ?
C25 C26 C27 C28 0.3(12) . . . . ?
C26 C27 C28 C29 -0.2(12) . . . . ?
C27 C28 C29 C24 0.4(11) . . . . ?
C29 C24 C25 C26 0.7(9) . . . . ?
C30 P1 C7 C2 -104.0(4) . . . . ?
C30 P1 C36 C37 -59.1(6) . . . . ?
C30 P1 C36 C41 123.3(5) . . . . ?
C30 C31 C32 C33 -0.1(12) . . . . ?
C31 C30 C35 C34 -3.2(10) . . . . ?
C31 C32 C33 C34 -1.0(13) . . . . ?
C32 C33 C34 C35 0.0(12) . . . . ?
C33 C34 C35 C30 2.1(11) . . . . ?
C35 C30 C31 C32 2.2(11) . . . . ?
C36 P1 C7 C2 143.5(4) . . . . ?
C36 P1 C30 C31 147.1(5) . . . . ?
C36 P1 C30 C35 -37.3(6) . . . . ?
C36 C37 C38 C39 0.6(13) . . . . ?
C37 C36 C41 C40 1.1(11) . . . . ?
C37 C38 C39 C40 -2.4(15) . . . . ?
C38 C39 C40 C41 3.6(15) . . . . ?
C39 C40 C41 C36 -3.0(14) . . . . ?
C41 C36 C37 C38 0.1(11) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.309
_oxdiff_exptl_absorpt_empirical_full_min 0.860
####################################################################### 
# 
# 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_202104105
_database_code_depnum_ccdc_archive 'CCDC 2154135'
loop_
_audit_author_name
_audit_author_address
'Jun-Jian Huang'
;Zhengzhou University
China
;
_audit_update_record             
;
2022-02-23 deposited with the CCDC.	2022-05-03 downloaded from the CCDC.
;
_audit_creation_date             2021-04-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C41 H34 Cl N2 P Pd'
_chemical_formula_sum            'C41 H34 Cl N2 P Pd'
_chemical_formula_weight         727.52
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         C30H3O5N2Cl1Pd1
_chemical_oxdiff_usercomment     r
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.1215 3.9337 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   12.41683(19)
_cell_length_b                   23.3274(3)
_cell_length_c                   12.73072(19)
_cell_angle_alpha                90
_cell_angle_beta                 113.1047(17)
_cell_angle_gamma                90
_cell_volume                     3391.70(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    12697
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.8160
_cell_measurement_theta_min      3.7570
_shelx_estimated_absorpt_T_max   0.653
_shelx_estimated_absorpt_T_min   0.518
_exptl_absorpt_coefficient_mu    5.823
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79482
_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            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.425
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1488
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0468
_diffrn_reflns_av_unetI/netI     0.0531
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            32816
_diffrn_reflns_point_group_measured_fraction_full 0.949
_diffrn_reflns_point_group_measured_fraction_max 0.933
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.950
_diffrn_reflns_theta_min         3.775
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.2312
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -19.00  21.00   1.00    1.25    --  -33.50  57.00 -30.00   40
  2  ω   -101.00 -19.00   1.00    1.25    --  -33.50 -57.00  90.00   82
  3  ω     -9.00  35.00   1.00    1.25    --  -33.50  19.00 -90.00   44
  4  ω   -100.00 -66.00   1.00    1.25    --  -33.50 178.00  30.00   34
  5  ω    -67.00 -41.00   1.00    1.25    --  -33.50  19.00 -90.00   26
  6  ω     65.00 107.00   1.00    1.25    --   36.47  37.00   0.00   42
  7  ω    -22.00  25.00   1.00    1.25    --   36.47   0.00  60.00   47
  8  ω     12.00  42.00   1.00    1.25    --   36.47  77.00 -60.00   30
  9  ω     84.00 109.00   1.00    1.25    --   36.47 178.00 -60.00   25
 10  ω     52.00 101.00   1.00    1.25    --   36.47  57.00 -60.00   49
 11  ω      9.00  51.00   1.00    1.25    --   36.47  77.00 -30.00   42
 12  ω     55.00  89.00   1.00    1.25    --   36.47  37.00  30.00   34
 13  ω     50.00  84.00   1.00    1.25    --   36.47  77.00 -60.00   34
 14  ω     63.00 108.00   1.00    1.25    --   36.47 178.00 -90.00   45
 15  ω     41.00  74.00   1.00    1.25    --   36.47  37.00 -30.00   33
 16  ω     -2.00  26.00   1.00    1.25    --   36.47  96.00  79.34   28
 17  ω     43.00 107.00   1.00    1.25    --   36.47   0.00  60.00   64
 18  ω     57.00 106.00   1.00    1.25    --   36.47 178.00 -30.00   49
 19  ω      1.00  31.00   1.00    1.25    --   36.47  92.00 -41.53   30
 20  ω      5.00  42.00   1.00    1.25    --   36.47  85.00 171.85   37
 21  ω     69.00 105.00   1.00    1.25    --   36.47 178.00   0.00   36
 22  ω     64.00 109.00   1.00    1.25    --   36.47 178.00 120.00   45
 23  ω    -29.00  56.00   1.00    1.25    --   36.47 -77.00  60.00   85
 24  ω     79.00 109.00   1.00    4.50    --  108.00  77.00 -30.00   30
 25  ω     82.00 108.00   1.00    4.50    --  108.00  30.00   0.00   26
 26  ω    126.00 175.00   1.00    4.50    --  108.00  77.00 -90.00   49
 27  ω     84.00 111.00   1.00    4.50    --  108.00  30.00 -30.00   27
 28  ω     38.00  72.00   1.00    4.50    --  108.00 -94.00 -90.00   34
 29  ω     82.00 109.00   1.00    4.50    --  108.00 -94.00 -90.00   27
 30  ω     82.00 107.00   1.00    4.50    --  108.00  30.00 -60.00   25
 31  ω     88.00 114.00   1.00    4.50    --  108.00  45.00 -60.00   26
 32  ω     80.00 116.00   1.00    4.50    --  108.00  77.00 -90.00   36
 33  ω     64.00  89.00   1.00    4.50    --  108.00  15.00 -30.00   25
 34  ω     88.00 114.00   1.00    4.50    --  108.00  61.00 -90.00   26
 35  ω     47.00 101.00   1.00    4.50    --  108.00 -45.00-120.00   54
 36  ω    100.00 152.00   1.00    4.50    --  108.00 111.00 150.00   52
 37  ω     88.00 114.00   1.00    4.50    --  108.00  45.00   0.00   26
 38  ω    122.00 176.00   1.00    4.50    --  108.00  77.00   0.00   54
 39  ω     79.00 105.00   1.00    4.50    --  108.00  77.00   0.00   26
 40  ω     79.00 105.00   1.00    4.50    --  108.00  77.00  30.00   26
 41  ω     88.00 114.00   1.00    4.50    --  108.00  61.00 -30.00   26
 42  ω    101.00 170.00   1.00    4.50    --  108.00 111.00 120.00   69
 43  ω    109.00 176.00   1.00    4.50    --  108.00  77.00 -60.00   67
 44  ω    125.00 175.00   1.00    4.50    --  108.00 111.00  60.00   50
 45  ω     88.00 114.00   1.00    4.50    --  108.00  61.00 -60.00   26
 46  ω    137.00 167.00   1.00    4.50    --  108.00  61.00  30.00   30
 47  ω     86.00 112.00   1.00    4.50    --  108.00  30.00  60.00   26
 48  ω     88.00 114.00   1.00    4.50    --  108.00  61.00  30.00   26
 49  ω     83.00 110.00   1.00    4.50    --  108.00  30.00  30.00   27
 50  ω    115.00 171.00   1.00    4.50    --  108.00  77.00 -30.00   56
 51  ω     96.00 177.00   1.00    4.50    --  108.00  45.00  60.00   81
 52  ω     88.00 118.00   1.00    4.50    --  108.00  45.00  30.00   30
 53  ω     79.00 104.00   1.00    4.50    --  108.00  77.00 -60.00   25
 54  ω     92.00 118.00   1.00    4.50    --  108.00  45.00 -30.00   26
 55  ω     88.00 114.00   1.00    4.50    --  108.00  61.00   0.00   26
 56  ω     90.00 175.00   1.00    4.50    --  108.00  30.00 120.00   85
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0987009000
_diffrn_orient_matrix_UB_12      0.0287583000
_diffrn_orient_matrix_UB_13      -0.0256744000
_diffrn_orient_matrix_UB_21      -0.0715805000
_diffrn_orient_matrix_UB_22      -0.0078537000
_diffrn_orient_matrix_UB_23      -0.1289502000
_diffrn_orient_matrix_UB_31      -0.0576819000
_diffrn_orient_matrix_UB_32      0.0589374000
_diffrn_orient_matrix_UB_33      -0.0046573000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.833
_reflns_Friedel_fraction_full    0.895
_reflns_Friedel_fraction_max     0.871
_reflns_number_gt                11441
_reflns_number_total             12231
_reflns_odcompleteness_completeness 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.865
_refine_diff_density_min         -0.576
_refine_diff_density_rms         0.070
_refine_ls_abs_structure_details 
;
 Flack x determined using 4723 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.034(7)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     831
_refine_ls_number_reflns         12231
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0491
_refine_ls_R_factor_gt           0.0452
_refine_ls_restrained_S_all      1.034
_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)+(0.0677P)²+1.3398P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1138
_refine_ls_wR_factor_ref         0.1183
_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 Ternary CH refined with riding coordinates:
 C21(H21), C22(H22), C21'(H21'), C22'(H22')
2.b Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C13'(H13C,H13D)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12), C16(H16), C17(H17), C18(H18), C24(H24), C25(H25), C26(H26), C27(H27),
  C28(H28), C30(H30), C31(H31), C32(H32), C33(H33), C34(H34), C36(H36),
 C37(H37), C39(H39), C40(H40), C2'(H2'), C3'(H3'), C4'(H4'), C5'(H5'), C6'(H6'),
  C8'(H8'), C9'(H9'), C10'(H10'), C11'(H11'), C12'(H12'), C16'(H16'),
 C17'(H17'), C18'(H18'), C24'(H24'), C25'(H25'), C26'(H26'), C27'(H27'),
 C28'(H28'), C30'(H30'), C31'(H31'), C32'(H32'), C33'(H33'), C34'(H34'),
 C36'(H36'), C37'(H37'), C39'(H39'), C40'(H40')
2.d Idealised Me refined as rotating group:
 C41(H41A,H41B,H41C), C41'(H41D,H41E,H41F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.5805(7) 0.6046(4) 0.8980(8) 0.0473(18) Uani 1 1 d . . . . .
C2 C 0.6015(9) 0.5806(4) 1.0040(8) 0.056(2) Uani 1 1 d . . . . .
H2 H 0.5483 0.5549 1.0128 0.068 Uiso 1 1 calc R . . . .
C3 C 0.7025(11) 0.5953(5) 1.0965(10) 0.071(3) Uani 1 1 d . . . . .
H3 H 0.7167 0.5799 1.1682 0.085 Uiso 1 1 calc R . . . .
C4 C 0.7820(10) 0.6326(5) 1.0826(12) 0.075(3) Uani 1 1 d . . . . .
H4 H 0.8506 0.6417 1.1444 0.090 Uiso 1 1 calc R . . . .
C5 C 0.7603(10) 0.6561(5) 0.9788(12) 0.076(3) Uani 1 1 d . . . . .
H5 H 0.8132 0.6821 0.9705 0.091 Uiso 1 1 calc R . . . .
C6 C 0.6615(9) 0.6420(5) 0.8864(10) 0.062(2) Uani 1 1 d . . . . .
H6 H 0.6487 0.6576 0.8153 0.075 Uiso 1 1 calc R . . . .
C7 C 0.5206(7) 0.5326(4) 0.7022(7) 0.0447(16) Uani 1 1 d . . . . .
C8 C 0.5416(13) 0.4769(5) 0.7407(11) 0.078(4) Uani 1 1 d . . . . .
H8 H 0.5228 0.4652 0.8013 0.094 Uiso 1 1 calc R . . . .
C9 C 0.5904(12) 0.4384(5) 0.6900(12) 0.080(4) Uani 1 1 d . . . . .
H9 H 0.6054 0.4010 0.7175 0.096 Uiso 1 1 calc R . . . .
C10 C 0.6167(9) 0.4543(4) 0.6008(9) 0.059(2) Uani 1 1 d . . . . .
H10 H 0.6480 0.4276 0.5661 0.071 Uiso 1 1 calc R . . . .
C11 C 0.5976(11) 0.5090(5) 0.5615(11) 0.071(3) Uani 1 1 d . . . . .
H11 H 0.6160 0.5200 0.5003 0.086 Uiso 1 1 calc R . . . .
C12 C 0.5498(10) 0.5490(4) 0.6138(10) 0.064(3) Uani 1 1 d . . . . .
H12 H 0.5381 0.5867 0.5881 0.077 Uiso 1 1 calc R . . . .
C13 C 0.3957(8) 0.6423(4) 0.6777(8) 0.049(2) Uani 1 1 d . . . . .
H13A H 0.3919 0.6759 0.7210 0.059 Uiso 1 1 calc R . . . .
H13B H 0.4445 0.6509 0.6361 0.059 Uiso 1 1 calc R . . . .
C14 C 0.2217(7) 0.5790(4) 0.6315(7) 0.0417(16) Uani 1 1 d . . . . .
C15 C 0.2751(8) 0.6243(3) 0.5973(7) 0.0453(17) Uani 1 1 d . . . . .
C16 C 0.2143(9) 0.6511(4) 0.4936(9) 0.057(2) Uani 1 1 d . . . . .
H16 H 0.2481 0.6815 0.4704 0.068 Uiso 1 1 calc R . . . .
C17 C 0.1029(10) 0.6324(4) 0.4247(9) 0.061(2) Uani 1 1 d . . . . .
H17 H 0.0629 0.6506 0.3552 0.073 Uiso 1 1 calc R . . . .
C18 C 0.0499(9) 0.5877(4) 0.4563(9) 0.055(2) Uani 1 1 d . . . . .
H18 H -0.0248 0.5755 0.4091 0.066 Uiso 1 1 calc R . . . .
C19 C 0.1116(7) 0.5611(4) 0.5617(7) 0.0458(18) Uani 1 1 d . . . . .
C20 C 0.0699(7) 0.5125(4) 0.6111(7) 0.0418(16) Uani 1 1 d . . . . .
C21 C -0.0087(6) 0.4276(4) 0.6412(7) 0.0417(16) Uani 1 1 d . . . . .
H21 H -0.0839 0.4191 0.6461 0.050 Uiso 1 1 calc R . . . .
C22 C 0.0787(7) 0.4534(4) 0.7561(7) 0.0430(17) Uani 1 1 d . . . . .
H22 H 0.1395 0.4251 0.7960 0.052 Uiso 1 1 calc R . . . .
C23 C 0.0218(7) 0.4744(4) 0.8353(7) 0.0451(17) Uani 1 1 d . . . . .
C24 C -0.0796(9) 0.5064(5) 0.7957(9) 0.064(3) Uani 1 1 d . . . . .
H24 H -0.1144 0.5157 0.7185 0.077 Uiso 1 1 calc R . . . .
C25 C -0.1306(11) 0.5248(6) 0.8685(12) 0.078(3) Uani 1 1 d . . . . .
H25 H -0.1999 0.5457 0.8402 0.093 Uiso 1 1 calc R . . . .
C26 C -0.0784(11) 0.5121(6) 0.9835(11) 0.076(3) Uani 1 1 d . . . . .
H26 H -0.1134 0.5239 1.0324 0.091 Uiso 1 1 calc R . . . .
C27 C 0.0244(11) 0.4823(6) 1.0257(9) 0.074(3) Uani 1 1 d . . . . .
H27 H 0.0608 0.4747 1.1035 0.089 Uiso 1 1 calc R . . . .
C28 C 0.0745(9) 0.4632(5) 0.9513(8) 0.057(2) Uani 1 1 d . . . . .
H28 H 0.1442 0.4426 0.9799 0.068 Uiso 1 1 calc R . . . .
C29 C 0.0381(7) 0.3748(4) 0.6039(7) 0.0441(17) Uani 1 1 d . . . . .
C30 C 0.1463(9) 0.3752(4) 0.5946(9) 0.056(2) Uani 1 1 d . . . . .
H30 H 0.1925 0.4080 0.6148 0.068 Uiso 1 1 calc R . . . .
C31 C 0.1854(10) 0.3280(5) 0.5562(10) 0.069(3) Uani 1 1 d . . . . .
H31 H 0.2563 0.3297 0.5476 0.082 Uiso 1 1 calc R . . . .
C32 C 0.1219(12) 0.2782(6) 0.5304(10) 0.078(3) Uani 1 1 d . . . . .
H32 H 0.1500 0.2461 0.5058 0.094 Uiso 1 1 calc R . . . .
C33 C 0.0172(12) 0.2763(5) 0.5410(12) 0.085(4) Uani 1 1 d . . . . .
H33 H -0.0263 0.2426 0.5232 0.102 Uiso 1 1 calc R . . . .
C34 C -0.0266(9) 0.3244(4) 0.5787(9) 0.061(2) Uani 1 1 d . . . . .
H34 H -0.0979 0.3224 0.5865 0.073 Uiso 1 1 calc R . . . .
C35 C -0.0923(7) 0.4684(4) 0.4414(7) 0.0450(18) Uani 1 1 d . . . . .
C36 C -0.0443(8) 0.4580(4) 0.3635(8) 0.052(2) Uani 1 1 d . . . . .
H36 H 0.0366 0.4579 0.3862 0.063 Uiso 1 1 calc R . . . .
C37 C -0.1161(9) 0.4475(5) 0.2511(9) 0.060(2) Uani 1 1 d . . . . .
H37 H -0.0829 0.4420 0.1978 0.072 Uiso 1 1 calc R . . . .
C38 C -0.2363(10) 0.4450(5) 0.2162(8) 0.065(3) Uani 1 1 d . . . . .
C39 C -0.2827(8) 0.4563(5) 0.2950(10) 0.066(3) Uani 1 1 d . . . . .
H39 H -0.3636 0.4565 0.2724 0.079 Uiso 1 1 calc R . . . .
C40 C -0.2123(8) 0.4676(4) 0.4074(9) 0.057(2) Uani 1 1 d . . . . .
H40 H -0.2455 0.4745 0.4601 0.068 Uiso 1 1 calc R . . . .
C41 C -0.3133(12) 0.4289(7) 0.0938(10) 0.088(4) Uani 1 1 d . . . . .
H41A H -0.2950 0.4531 0.0422 0.131 Uiso 1 1 calc GR . . . .
H41B H -0.3941 0.4337 0.0817 0.131 Uiso 1 1 calc GR . . . .
H41C H -0.2993 0.3896 0.0805 0.131 Uiso 1 1 calc GR . . . .
Cl1 Cl 0.37384(19) 0.47612(10) 0.94190(18) 0.0518(5) Uani 1 1 d . . . . .
N1 N 0.1310(5) 0.5021(3) 0.7191(6) 0.0410(14) Uani 1 1 d . . . . .
N2 N -0.0216(6) 0.4761(3) 0.5611(6) 0.0432(14) Uani 1 1 d . . . . .
P1 P 0.45402(18) 0.58036(9) 0.77287(18) 0.0419(4) Uani 1 1 d . . . . .
Pd1 Pd 0.29737(5) 0.53671(2) 0.77753(4) 0.03787(13) Uani 1 1 d . . . . .
C1' C 0.6487(8) 0.1696(4) 0.8053(7) 0.0473(19) Uani 1 1 d . . . . .
C2' C 0.7564(10) 0.1757(6) 0.8024(10) 0.073(3) Uani 1 1 d . . . . .
H2' H 0.7643 0.1949 0.7417 0.087 Uiso 1 1 calc R . . . .
C3' C 0.8547(12) 0.1534(7) 0.8897(12) 0.093(4) Uani 1 1 d . . . . .
H3' H 0.9279 0.1571 0.8866 0.111 Uiso 1 1 calc R . . . .
C4' C 0.8440(12) 0.1260(6) 0.9809(11) 0.082(4) Uani 1 1 d . . . . .
H4' H 0.9099 0.1113 1.0396 0.098 Uiso 1 1 calc R . . . .
C5' C 0.7376(13) 0.1206(6) 0.9845(9) 0.078(3) Uani 1 1 d . . . . .
H5' H 0.7303 0.1023 1.0462 0.094 Uiso 1 1 calc R . . . .
C6' C 0.6387(10) 0.1422(5) 0.8972(9) 0.065(3) Uani 1 1 d . . . . .
H6' H 0.5656 0.1381 0.9005 0.078 Uiso 1 1 calc R . . . .
C7' C 0.4494(7) 0.2441(4) 0.7585(6) 0.0400(15) Uani 1 1 d . . . . .
C8' C 0.4990(9) 0.2976(4) 0.7918(8) 0.054(2) Uani 1 1 d . . . . .
H8' H 0.5657 0.3076 0.7797 0.065 Uiso 1 1 calc R . . . .
C9' C 0.4503(9) 0.3365(4) 0.8432(8) 0.058(2) Uani 1 1 d . . . . .
H9' H 0.4845 0.3723 0.8654 0.070 Uiso 1 1 calc R . . . .
C10' C 0.3507(10) 0.3220(4) 0.8615(8) 0.058(2) Uani 1 1 d . . . . .
H10' H 0.3170 0.3481 0.8947 0.069 Uiso 1 1 calc R . . . .
C11' C 0.3031(10) 0.2692(5) 0.8303(9) 0.065(3) Uani 1 1 d . . . . .
H11' H 0.2364 0.2592 0.8424 0.078 Uiso 1 1 calc R . . . .
C12' C 0.3529(9) 0.2296(4) 0.7801(9) 0.059(2) Uani 1 1 d . . . . .
H12' H 0.3205 0.1933 0.7612 0.071 Uiso 1 1 calc R . . . .
C13' C 0.4195(8) 0.1363(4) 0.6313(7) 0.048(2) Uani 1 1 d . . . . .
H13C H 0.4624 0.1029 0.6237 0.058 Uiso 1 1 calc R . . . .
H13D H 0.3793 0.1268 0.6807 0.058 Uiso 1 1 calc R . . . .
C14' C 0.3689(7) 0.2009(3) 0.4629(7) 0.0395(16) Uani 1 1 d . . . . .
C15' C 0.3328(8) 0.1561(3) 0.5151(7) 0.0449(17) Uani 1 1 d . . . . .
C16' C 0.2221(9) 0.1315(4) 0.4578(9) 0.056(2) Uani 1 1 d . . . . .
H16' H 0.1972 0.1019 0.4919 0.067 Uiso 1 1 calc R . . . .
C17' C 0.1509(8) 0.1509(4) 0.3519(9) 0.058(2) Uani 1 1 d . . . . .
H17' H 0.0777 0.1342 0.3144 0.069 Uiso 1 1 calc R . . . .
C18' C 0.1861(8) 0.1954(4) 0.2988(8) 0.053(2) Uani 1 1 d . . . . .
H18' H 0.1375 0.2077 0.2260 0.064 Uiso 1 1 calc R . . . .
C19' C 0.2947(7) 0.2213(3) 0.3561(7) 0.0427(17) Uani 1 1 d . . . . .
C20' C 0.3473(7) 0.2689(4) 0.3153(6) 0.0411(16) Uani 1 1 d . . . . .
C21' C 0.3817(7) 0.3523(4) 0.2372(7) 0.0448(17) Uani 1 1 d . . . . .
H21' H 0.3840 0.3589 0.1621 0.054 Uiso 1 1 calc R . . . .
C22' C 0.4990(7) 0.3241(4) 0.3184(6) 0.0416(16) Uani 1 1 d . . . . .
H22' H 0.5450 0.3520 0.3763 0.050 Uiso 1 1 calc R . . . .
C23' C 0.5730(7) 0.2999(3) 0.2596(6) 0.0409(16) Uani 1 1 d . . . . .
C24' C 0.5253(8) 0.2751(4) 0.1530(7) 0.053(2) Uani 1 1 d . . . . .
H24' H 0.4443 0.2746 0.1141 0.064 Uiso 1 1 calc R . . . .
C25' C 0.5947(9) 0.2511(5) 0.1025(8) 0.061(2) Uani 1 1 d . . . . .
H25' H 0.5601 0.2352 0.0300 0.073 Uiso 1 1 calc R . . . .
C26' C 0.7131(10) 0.2506(5) 0.1581(9) 0.068(3) Uani 1 1 d . . . . .
H26' H 0.7593 0.2336 0.1243 0.082 Uiso 1 1 calc R . . . .
C27' C 0.7642(10) 0.2752(6) 0.2636(11) 0.077(3) Uani 1 1 d . . . . .
H27' H 0.8452 0.2756 0.3014 0.093 Uiso 1 1 calc R . . . .
C28' C 0.6932(8) 0.2997(5) 0.3147(8) 0.061(2) Uani 1 1 d . . . . .
H28' H 0.7280 0.3162 0.3868 0.073 Uiso 1 1 calc R . . . .
C29' C 0.3506(7) 0.4076(4) 0.2810(7) 0.0454(18) Uani 1 1 d . . . . .
C30' C 0.3324(10) 0.4086(5) 0.3816(10) 0.064(3) Uani 1 1 d . . . . .
H30' H 0.3402 0.3750 0.4232 0.077 Uiso 1 1 calc R . . . .
C31' C 0.3025(11) 0.4591(6) 0.4212(12) 0.076(3) Uani 1 1 d . . . . .
H31' H 0.2897 0.4595 0.4885 0.091 Uiso 1 1 calc R . . . .
C32' C 0.2922(11) 0.5082(6) 0.3600(12) 0.082(4) Uani 1 1 d . . . . .
H32' H 0.2718 0.5421 0.3858 0.099 Uiso 1 1 calc R . . . .
C33' C 0.3112(13) 0.5084(5) 0.2626(12) 0.090(4) Uani 1 1 d . . . . .
H33' H 0.3044 0.5425 0.2227 0.108 Uiso 1 1 calc R . . . .
C34' C 0.3412(10) 0.4577(5) 0.2206(8) 0.063(2) Uani 1 1 d . . . . .
H34' H 0.3544 0.4579 0.1535 0.076 Uiso 1 1 calc R . . . .
C35' C 0.1769(7) 0.3107(4) 0.1543(7) 0.0446(18) Uani 1 1 d . . . . .
C36' C 0.0896(8) 0.3216(5) 0.1949(8) 0.056(2) Uani 1 1 d . . . . .
H36' H 0.1089 0.3256 0.2729 0.067 Uiso 1 1 calc R . . . .
C37' C -0.0249(9) 0.3264(5) 0.1193(9) 0.065(3) Uani 1 1 d . . . . .
H37' H -0.0827 0.3328 0.1474 0.078 Uiso 1 1 calc R . . . .
C38' C -0.0566(9) 0.3221(5) 0.0030(10) 0.069(3) Uani 1 1 d . . . . .
C39' C 0.0296(10) 0.3116(5) -0.0369(8) 0.068(3) Uani 1 1 d . . . . .
H39' H 0.0099 0.3084 -0.1150 0.082 Uiso 1 1 calc R . . . .
C40' C 0.1465(9) 0.3058(5) 0.0386(8) 0.058(2) Uani 1 1 d . . . . .
H40' H 0.2038 0.2986 0.0105 0.070 Uiso 1 1 calc R . . . .
C41' C -0.1831(11) 0.3296(9) -0.0781(13) 0.118(7) Uani 1 1 d . . . . .
H41D H -0.1919 0.3653 -0.1179 0.177 Uiso 1 1 calc GR . . . .
H41E H -0.2321 0.3295 -0.0356 0.177 Uiso 1 1 calc GR . . . .
H41F H -0.2054 0.2986 -0.1321 0.177 Uiso 1 1 calc GR . . . .
Cl1' Cl 0.69396(18) 0.29750(10) 0.60997(17) 0.0503(5) Uani 1 1 d . . . . .
N1' N 0.4589(6) 0.2776(3) 0.3735(5) 0.0396(14) Uani 1 1 d . . . . .
N2' N 0.2973(6) 0.3056(3) 0.2289(6) 0.0458(15) Uani 1 1 d . . . . .
P1' P 0.51901(18) 0.19744(9) 0.68923(16) 0.0397(4) Uani 1 1 d . . . . .
Pd1' Pd 0.52065(4) 0.24151(2) 0.53553(4) 0.03539(13) 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
C1 C2 1.389(14) . ?
C1 C6 1.383(13) . ?
C1 P1 1.833(9) . ?
C2 H2 0.9300 . ?
C2 C3 1.385(15) . ?
C3 H3 0.9300 . ?
C3 C4 1.380(18) . ?
C4 H4 0.9300 . ?
C4 C5 1.356(19) . ?
C5 H5 0.9300 . ?
C5 C6 1.365(16) . ?
C6 H6 0.9300 . ?
C7 C8 1.377(14) . ?
C7 C12 1.366(13) . ?
C7 P1 1.822(8) . ?
C8 H8 0.9300 . ?
C8 C9 1.378(15) . ?
C9 H9 0.9300 . ?
C9 C10 1.351(16) . ?
C10 H10 0.9300 . ?
C10 C11 1.359(15) . ?
C11 H11 0.9300 . ?
C11 C12 1.404(14) . ?
C12 H12 0.9300 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C15 1.504(12) . ?
C13 P1 1.841(9) . ?
C14 C15 1.406(11) . ?
C14 C19 1.370(12) . ?
C14 Pd1 1.985(8) . ?
C15 C16 1.386(13) . ?
C16 H16 0.9300 . ?
C16 C17 1.386(15) . ?
C17 H17 0.9300 . ?
C17 C18 1.374(14) . ?
C18 H18 0.9300 . ?
C18 C19 1.402(13) . ?
C19 C20 1.485(12) . ?
C20 N1 1.307(10) . ?
C20 N2 1.360(11) . ?
C21 H21 0.9800 . ?
C21 C22 1.560(10) . ?
C21 C29 1.516(12) . ?
C21 N2 1.489(10) . ?
C22 H22 0.9800 . ?
C22 C23 1.521(11) . ?
C22 N1 1.475(10) . ?
C23 C24 1.378(13) . ?
C23 C28 1.385(12) . ?
C24 H24 0.9300 . ?
C24 C25 1.380(15) . ?
C25 H25 0.9300 . ?
C25 C26 1.381(18) . ?
C26 H26 0.9300 . ?
C26 C27 1.365(18) . ?
C27 H27 0.9300 . ?
C27 C28 1.394(15) . ?
C28 H28 0.9300 . ?
C29 C30 1.394(13) . ?
C29 C34 1.388(13) . ?
C30 H30 0.9300 . ?
C30 C31 1.370(15) . ?
C31 H31 0.9300 . ?
C31 C32 1.369(18) . ?
C32 H32 0.9300 . ?
C32 C33 1.359(19) . ?
C33 H33 0.9300 . ?
C33 C34 1.411(17) . ?
C34 H34 0.9300 . ?
C35 C36 1.364(13) . ?
C35 C40 1.379(12) . ?
C35 N2 1.441(10) . ?
C36 H36 0.9300 . ?
C36 C37 1.379(14) . ?
C37 H37 0.9300 . ?
C37 C38 1.382(15) . ?
C38 C39 1.365(17) . ?
C38 C41 1.521(14) . ?
C39 H39 0.9300 . ?
C39 C40 1.378(15) . ?
C40 H40 0.9300 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
Cl1 Pd1 2.391(2) . ?
N1 Pd1 2.065(6) . ?
P1 Pd1 2.217(2) . ?
C1' C2' 1.361(15) . ?
C1' C6' 1.381(13) . ?
C1' P1' 1.825(8) . ?
C2' H2' 0.9300 . ?
C2' C3' 1.390(15) . ?
C3' H3' 0.9300 . ?
C3' C4' 1.376(19) . ?
C4' H4' 0.9300 . ?
C4' C5' 1.35(2) . ?
C5' H5' 0.9300 . ?
C5' C6' 1.388(16) . ?
C6' H6' 0.9300 . ?
C7' C8' 1.383(13) . ?
C7' C12' 1.372(12) . ?
C7' P1' 1.818(8) . ?
C8' H8' 0.9300 . ?
C8' C9' 1.389(13) . ?
C9' H9' 0.9300 . ?
C9' C10' 1.386(15) . ?
C10' H10' 0.9300 . ?
C10' C11' 1.356(15) . ?
C11' H11' 0.9300 . ?
C11' C12' 1.397(14) . ?
C12' H12' 0.9300 . ?
C13' H13C 0.9700 . ?
C13' H13D 0.9700 . ?
C13' C15' 1.520(12) . ?
C13' P1' 1.840(9) . ?
C14' C15' 1.402(11) . ?
C14' C19' 1.393(11) . ?
C14' Pd1' 1.984(7) . ?
C15' C16' 1.402(13) . ?
C16' H16' 0.9300 . ?
C16' C17' 1.368(15) . ?
C17' H17' 0.9300 . ?
C17' C18' 1.400(14) . ?
C18' H18' 0.9300 . ?
C18' C19' 1.394(12) . ?
C19' C20' 1.483(12) . ?
C20' N1' 1.305(10) . ?
C20' N2' 1.338(10) . ?
C21' H21' 0.9800 . ?
C21' C22' 1.563(11) . ?
C21' C29' 1.513(12) . ?
C21' N2' 1.488(11) . ?
C22' H22' 0.9800 . ?
C22' C23' 1.505(12) . ?
C22' N1' 1.480(10) . ?
C23' C24' 1.377(12) . ?
C23' C28' 1.378(12) . ?
C24' H24' 0.9300 . ?
C24' C25' 1.379(14) . ?
C25' H25' 0.9300 . ?
C25' C26' 1.359(15) . ?
C26' H26' 0.9300 . ?
C26' C27' 1.367(16) . ?
C27' H27' 0.9300 . ?
C27' C28' 1.406(15) . ?
C28' H28' 0.9300 . ?
C29' C30' 1.386(14) . ?
C29' C34' 1.378(13) . ?
C30' H30' 0.9300 . ?
C30' C31' 1.389(16) . ?
C31' H31' 0.9300 . ?
C31' C32' 1.361(19) . ?
C32' H32' 0.9300 . ?
C32' C33' 1.35(2) . ?
C33' H33' 0.9300 . ?
C33' C34' 1.407(17) . ?
C34' H34' 0.9300 . ?
C35' C36' 1.395(13) . ?
C35' C40' 1.374(12) . ?
C35' N2' 1.428(11) . ?
C36' H36' 0.9300 . ?
C36' C37' 1.374(14) . ?
C37' H37' 0.9300 . ?
C37' C38' 1.378(16) . ?
C38' C39' 1.375(17) . ?
C38' C41' 1.513(14) . ?
C39' H39' 0.9300 . ?
C39' C40' 1.398(14) . ?
C40' H40' 0.9300 . ?
C41' H41D 0.9600 . ?
C41' H41E 0.9600 . ?
C41' H41F 0.9600 . ?
Cl1' Pd1' 2.374(2) . ?
N1' Pd1' 2.076(6) . ?
P1' Pd1' 2.2174(19) . ?

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
C2 C1 P1 119.4(7) . . ?
C6 C1 C2 119.4(9) . . ?
C6 C1 P1 120.9(8) . . ?
C1 C2 H2 120.4 . . ?
C3 C2 C1 119.3(10) . . ?
C3 C2 H2 120.4 . . ?
C2 C3 H3 120.0 . . ?
C4 C3 C2 120.1(11) . . ?
C4 C3 H3 120.0 . . ?
C3 C4 H4 119.9 . . ?
C5 C4 C3 120.1(11) . . ?
C5 C4 H4 119.9 . . ?
C4 C5 H5 119.7 . . ?
C4 C5 C6 120.7(11) . . ?
C6 C5 H5 119.7 . . ?
C1 C6 H6 119.8 . . ?
C5 C6 C1 120.4(11) . . ?
C5 C6 H6 119.8 . . ?
C8 C7 P1 117.4(7) . . ?
C12 C7 C8 118.9(8) . . ?
C12 C7 P1 123.7(7) . . ?
C7 C8 H8 119.8 . . ?
C7 C8 C9 120.4(9) . . ?
C9 C8 H8 119.8 . . ?
C8 C9 H9 119.7 . . ?
C10 C9 C8 120.7(10) . . ?
C10 C9 H9 119.7 . . ?
C9 C10 H10 119.9 . . ?
C9 C10 C11 120.1(9) . . ?
C11 C10 H10 119.9 . . ?
C10 C11 H11 120.1 . . ?
C10 C11 C12 119.7(10) . . ?
C12 C11 H11 120.1 . . ?
C7 C12 C11 120.1(9) . . ?
C7 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
H13A C13 H13B 108.8 . . ?
C15 C13 H13A 110.7 . . ?
C15 C13 H13B 110.7 . . ?
C15 C13 P1 105.0(6) . . ?
P1 C13 H13A 110.7 . . ?
P1 C13 H13B 110.7 . . ?
C15 C14 Pd1 123.8(6) . . ?
C19 C14 C15 120.0(8) . . ?
C19 C14 Pd1 116.2(6) . . ?
C14 C15 C13 117.6(8) . . ?
C16 C15 C13 123.2(8) . . ?
C16 C15 C14 119.1(8) . . ?
C15 C16 H16 120.1 . . ?
C17 C16 C15 119.8(9) . . ?
C17 C16 H16 120.1 . . ?
C16 C17 H17 119.1 . . ?
C18 C17 C16 121.8(9) . . ?
C18 C17 H17 119.1 . . ?
C17 C18 H18 120.9 . . ?
C17 C18 C19 118.1(9) . . ?
C19 C18 H18 120.9 . . ?
C14 C19 C18 121.2(8) . . ?
C14 C19 C20 112.5(7) . . ?
C18 C19 C20 126.3(8) . . ?
N1 C20 C19 115.6(7) . . ?
N1 C20 N2 114.2(7) . . ?
N2 C20 C19 130.2(7) . . ?
C22 C21 H21 110.4 . . ?
C29 C21 H21 110.4 . . ?
C29 C21 C22 113.3(7) . . ?
N2 C21 H21 110.4 . . ?
N2 C21 C22 101.4(6) . . ?
N2 C21 C29 110.7(7) . . ?
C21 C22 H22 109.7 . . ?
C23 C22 C21 114.4(7) . . ?
C23 C22 H22 109.7 . . ?
N1 C22 C21 103.2(6) . . ?
N1 C22 H22 109.7 . . ?
N1 C22 C23 109.9(7) . . ?
C24 C23 C22 121.9(8) . . ?
C24 C23 C28 118.3(8) . . ?
C28 C23 C22 119.8(8) . . ?
C23 C24 H24 119.4 . . ?
C23 C24 C25 121.1(10) . . ?
C25 C24 H24 119.4 . . ?
C24 C25 H25 120.1 . . ?
C24 C25 C26 119.8(11) . . ?
C26 C25 H25 120.1 . . ?
C25 C26 H26 119.9 . . ?
C27 C26 C25 120.3(10) . . ?
C27 C26 H26 119.9 . . ?
C26 C27 H27 120.2 . . ?
C26 C27 C28 119.5(10) . . ?
C28 C27 H27 120.2 . . ?
C23 C28 C27 120.9(10) . . ?
C23 C28 H28 119.5 . . ?
C27 C28 H28 119.5 . . ?
C30 C29 C21 121.5(8) . . ?
C34 C29 C21 120.1(8) . . ?
C34 C29 C30 118.4(9) . . ?
C29 C30 H30 119.6 . . ?
C31 C30 C29 120.9(10) . . ?
C31 C30 H30 119.6 . . ?
C30 C31 H31 119.5 . . ?
C32 C31 C30 121.1(11) . . ?
C32 C31 H31 119.5 . . ?
C31 C32 H32 120.4 . . ?
C33 C32 C31 119.2(11) . . ?
C33 C32 H32 120.4 . . ?
C32 C33 H33 119.4 . . ?
C32 C33 C34 121.2(11) . . ?
C34 C33 H33 119.4 . . ?
C29 C34 C33 119.1(10) . . ?
C29 C34 H34 120.4 . . ?
C33 C34 H34 120.4 . . ?
C36 C35 C40 119.7(8) . . ?
C36 C35 N2 122.1(8) . . ?
C40 C35 N2 117.9(8) . . ?
C35 C36 H36 120.1 . . ?
C35 C36 C37 119.8(8) . . ?
C37 C36 H36 120.1 . . ?
C36 C37 H37 119.4 . . ?
C36 C37 C38 121.2(9) . . ?
C38 C37 H37 119.4 . . ?
C37 C38 C41 120.4(11) . . ?
C39 C38 C37 118.0(9) . . ?
C39 C38 C41 121.6(11) . . ?
C38 C39 H39 119.3 . . ?
C38 C39 C40 121.4(9) . . ?
C40 C39 H39 119.3 . . ?
C35 C40 H40 120.1 . . ?
C39 C40 C35 119.7(10) . . ?
C39 C40 H40 120.1 . . ?
C38 C41 H41A 109.5 . . ?
C38 C41 H41B 109.5 . . ?
C38 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C20 N1 C22 109.4(7) . . ?
C20 N1 Pd1 113.1(5) . . ?
C22 N1 Pd1 133.6(5) . . ?
C20 N2 C21 108.0(6) . . ?
C20 N2 C35 128.5(7) . . ?
C35 N2 C21 119.1(7) . . ?
C1 P1 C13 108.1(4) . . ?
C1 P1 Pd1 125.5(3) . . ?
C7 P1 C1 102.6(4) . . ?
C7 P1 C13 107.0(4) . . ?
C7 P1 Pd1 107.8(3) . . ?
C13 P1 Pd1 104.8(3) . . ?
C14 Pd1 Cl1 173.0(3) . . ?
C14 Pd1 N1 79.5(3) . . ?
C14 Pd1 P1 81.1(3) . . ?
N1 Pd1 Cl1 94.7(2) . . ?
N1 Pd1 P1 159.06(19) . . ?
P1 Pd1 Cl1 104.10(8) . . ?
C2' C1' C6' 119.3(9) . . ?
C2' C1' P1' 120.3(7) . . ?
C6' C1' P1' 120.4(8) . . ?
C1' C2' H2' 119.9 . . ?
C1' C2' C3' 120.1(11) . . ?
C3' C2' H2' 119.9 . . ?
C2' C3' H3' 119.9 . . ?
C4' C3' C2' 120.3(13) . . ?
C4' C3' H3' 119.9 . . ?
C3' C4' H4' 120.2 . . ?
C5' C4' C3' 119.5(11) . . ?
C5' C4' H4' 120.2 . . ?
C4' C5' H5' 119.6 . . ?
C4' C5' C6' 120.7(11) . . ?
C6' C5' H5' 119.6 . . ?
C1' C6' C5' 120.0(11) . . ?
C1' C6' H6' 120.0 . . ?
C5' C6' H6' 120.0 . . ?
C8' C7' P1' 116.7(6) . . ?
C12' C7' C8' 118.6(8) . . ?
C12' C7' P1' 124.7(7) . . ?
C7' C8' H8' 119.6 . . ?
C7' C8' C9' 120.7(9) . . ?
C9' C8' H8' 119.6 . . ?
C8' C9' H9' 120.0 . . ?
C10' C9' C8' 120.1(9) . . ?
C10' C9' H9' 120.0 . . ?
C9' C10' H10' 120.4 . . ?
C11' C10' C9' 119.2(9) . . ?
C11' C10' H10' 120.4 . . ?
C10' C11' H11' 119.6 . . ?
C10' C11' C12' 120.8(9) . . ?
C12' C11' H11' 119.6 . . ?
C7' C12' C11' 120.6(9) . . ?
C7' C12' H12' 119.7 . . ?
C11' C12' H12' 119.7 . . ?
H13C C13' H13D 108.8 . . ?
C15' C13' H13C 110.7 . . ?
C15' C13' H13D 110.7 . . ?
C15' C13' P1' 105.2(6) . . ?
P1' C13' H13C 110.7 . . ?
P1' C13' H13D 110.7 . . ?
C15' C14' Pd1' 123.8(6) . . ?
C19' C14' C15' 120.3(7) . . ?
C19' C14' Pd1' 115.8(6) . . ?
C14' C15' C13' 116.9(8) . . ?
C16' C15' C13' 123.8(8) . . ?
C16' C15' C14' 119.3(8) . . ?
C15' C16' H16' 120.0 . . ?
C17' C16' C15' 119.9(9) . . ?
C17' C16' H16' 120.0 . . ?
C16' C17' H17' 119.4 . . ?
C16' C17' C18' 121.2(9) . . ?
C18' C17' H17' 119.4 . . ?
C17' C18' H18' 120.3 . . ?
C19' C18' C17' 119.3(9) . . ?
C19' C18' H18' 120.3 . . ?
C14' C19' C18' 119.8(8) . . ?
C14' C19' C20' 112.6(7) . . ?
C18' C19' C20' 127.6(8) . . ?
N1' C20' C19' 115.6(7) . . ?
N1' C20' N2' 114.5(8) . . ?
N2' C20' C19' 129.8(7) . . ?
C22' C21' H21' 109.6 . . ?
C29' C21' H21' 109.6 . . ?
C29' C21' C22' 114.9(7) . . ?
N2' C21' H21' 109.6 . . ?
N2' C21' C22' 100.7(6) . . ?
N2' C21' C29' 112.1(7) . . ?
C21' C22' H22' 109.5 . . ?
C23' C22' C21' 114.9(6) . . ?
C23' C22' H22' 109.5 . . ?
N1' C22' C21' 102.9(6) . . ?
N1' C22' H22' 109.5 . . ?
N1' C22' C23' 110.2(7) . . ?
C24' C23' C22' 122.5(7) . . ?
C24' C23' C28' 117.5(8) . . ?
C28' C23' C22' 119.9(8) . . ?
C23' C24' H24' 119.2 . . ?
C23' C24' C25' 121.6(9) . . ?
C25' C24' H24' 119.2 . . ?
C24' C25' H25' 119.7 . . ?
C26' C25' C24' 120.5(10) . . ?
C26' C25' H25' 119.7 . . ?
C25' C26' H26' 120.1 . . ?
C25' C26' C27' 119.8(10) . . ?
C27' C26' H26' 120.1 . . ?
C26' C27' H27' 120.2 . . ?
C26' C27' C28' 119.5(10) . . ?
C28' C27' H27' 120.2 . . ?
C23' C28' C27' 121.1(10) . . ?
C23' C28' H28' 119.5 . . ?
C27' C28' H28' 119.5 . . ?
C30' C29' C21' 120.9(8) . . ?
C34' C29' C21' 119.6(8) . . ?
C34' C29' C30' 119.5(9) . . ?
C29' C30' H30' 119.5 . . ?
C29' C30' C31' 120.9(10) . . ?
C31' C30' H30' 119.5 . . ?
C30' C31' H31' 120.5 . . ?
C32' C31' C30' 118.9(12) . . ?
C32' C31' H31' 120.5 . . ?
C31' C32' H32' 119.4 . . ?
C33' C32' C31' 121.2(11) . . ?
C33' C32' H32' 119.4 . . ?
C32' C33' H33' 119.5 . . ?
C32' C33' C34' 120.9(12) . . ?
C34' C33' H33' 119.5 . . ?
C29' C34' C33' 118.5(11) . . ?
C29' C34' H34' 120.7 . . ?
C33' C34' H34' 120.7 . . ?
C36' C35' N2' 122.1(8) . . ?
C40' C35' C36' 119.1(8) . . ?
C40' C35' N2' 118.8(8) . . ?
C35' C36' H36' 120.1 . . ?
C37' C36' C35' 119.8(9) . . ?
C37' C36' H36' 120.1 . . ?
C36' C37' H37' 119.1 . . ?
C36' C37' C38' 121.8(10) . . ?
C38' C37' H37' 119.1 . . ?
C37' C38' C41' 120.4(12) . . ?
C39' C38' C37' 118.3(9) . . ?
C39' C38' C41' 121.2(11) . . ?
C38' C39' H39' 119.6 . . ?
C38' C39' C40' 120.8(9) . . ?
C40' C39' H39' 119.6 . . ?
C35' C40' C39' 120.2(9) . . ?
C35' C40' H40' 119.9 . . ?
C39' C40' H40' 119.9 . . ?
C38' C41' H41D 109.5 . . ?
C38' C41' H41E 109.5 . . ?
C38' C41' H41F 109.5 . . ?
H41D C41' H41E 109.5 . . ?
H41D C41' H41F 109.5 . . ?
H41E C41' H41F 109.5 . . ?
C20' N1' C22' 108.9(6) . . ?
C20' N1' Pd1' 113.4(5) . . ?
C22' N1' Pd1' 134.9(5) . . ?
C20' N2' C21' 108.9(6) . . ?
C20' N2' C35' 128.9(7) . . ?
C35' N2' C21' 120.7(7) . . ?
C1' P1' C13' 106.8(4) . . ?
C1' P1' Pd1' 124.7(3) . . ?
C7' P1' C1' 104.8(4) . . ?
C7' P1' C13' 106.6(4) . . ?
C7' P1' Pd1' 108.7(3) . . ?
C13' P1' Pd1' 104.0(3) . . ?
C14' Pd1' Cl1' 174.4(3) . . ?
C14' Pd1' N1' 79.5(3) . . ?
C14' Pd1' P1' 81.6(2) . . ?
N1' Pd1' Cl1' 95.56(19) . . ?
N1' Pd1' P1' 159.56(19) . . ?
P1' Pd1' Cl1' 102.92(8) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C2 C3 C4 -1.1(17) . . . . ?
C2 C1 C6 C5 -1.2(16) . . . . ?
C2 C1 P1 C7 -102.1(8) . . . . ?
C2 C1 P1 C13 145.0(8) . . . . ?
C2 C1 P1 Pd1 20.8(9) . . . . ?
C2 C3 C4 C5 1.5(18) . . . . ?
C3 C4 C5 C6 -1.8(19) . . . . ?
C4 C5 C6 C1 1.7(18) . . . . ?
C6 C1 C2 C3 0.9(15) . . . . ?
C6 C1 P1 C7 71.3(9) . . . . ?
C6 C1 P1 C13 -41.5(9) . . . . ?
C6 C1 P1 Pd1 -165.8(7) . . . . ?
C7 C8 C9 C10 -1(2) . . . . ?
C8 C7 C12 C11 1.7(18) . . . . ?
C8 C7 P1 C1 83.6(9) . . . . ?
C8 C7 P1 C13 -162.7(9) . . . . ?
C8 C7 P1 Pd1 -50.5(9) . . . . ?
C8 C9 C10 C11 1(2) . . . . ?
C9 C10 C11 C12 0(2) . . . . ?
C10 C11 C12 C7 -1(2) . . . . ?
C12 C7 C8 C9 -1(2) . . . . ?
C12 C7 P1 C1 -96.7(9) . . . . ?
C12 C7 P1 C13 17.0(9) . . . . ?
C12 C7 P1 Pd1 129.2(8) . . . . ?
C13 C15 C16 C17 -179.3(9) . . . . ?
C14 C15 C16 C17 -0.9(14) . . . . ?
C14 C19 C20 N1 13.2(11) . . . . ?
C14 C19 C20 N2 -165.6(8) . . . . ?
C15 C13 P1 C1 -163.8(6) . . . . ?
C15 C13 P1 C7 86.4(6) . . . . ?
C15 C13 P1 Pd1 -27.9(6) . . . . ?
C15 C14 C19 C18 -0.7(13) . . . . ?
C15 C14 C19 C20 179.4(7) . . . . ?
C15 C16 C17 C18 0.2(16) . . . . ?
C16 C17 C18 C19 0.2(16) . . . . ?
C17 C18 C19 C14 0.0(14) . . . . ?
C17 C18 C19 C20 179.9(9) . . . . ?
C18 C19 C20 N1 -166.7(9) . . . . ?
C18 C19 C20 N2 14.5(15) . . . . ?
C19 C14 C15 C13 179.7(8) . . . . ?
C19 C14 C15 C16 1.2(12) . . . . ?
C19 C20 N1 C22 179.4(7) . . . . ?
C19 C20 N1 Pd1 -19.5(9) . . . . ?
C19 C20 N2 C21 167.4(8) . . . . ?
C19 C20 N2 C35 11.5(14) . . . . ?
C21 C22 C23 C24 -44.5(12) . . . . ?
C21 C22 C23 C28 137.7(9) . . . . ?
C21 C22 N1 C20 13.0(9) . . . . ?
C21 C22 N1 Pd1 -142.6(6) . . . . ?
C21 C29 C30 C31 -177.2(9) . . . . ?
C21 C29 C34 C33 178.2(10) . . . . ?
C22 C21 C29 C30 -53.2(11) . . . . ?
C22 C21 C29 C34 126.4(9) . . . . ?
C22 C21 N2 C20 18.1(8) . . . . ?
C22 C21 N2 C35 176.6(7) . . . . ?
C22 C23 C24 C25 179.5(10) . . . . ?
C22 C23 C28 C27 179.7(10) . . . . ?
C23 C22 N1 C20 -109.4(8) . . . . ?
C23 C22 N1 Pd1 95.0(8) . . . . ?
C23 C24 C25 C26 1(2) . . . . ?
C24 C23 C28 C27 1.8(16) . . . . ?
C24 C25 C26 C27 1(2) . . . . ?
C25 C26 C27 C28 -2(2) . . . . ?
C26 C27 C28 C23 0.5(18) . . . . ?
C28 C23 C24 C25 -2.6(17) . . . . ?
C29 C21 C22 C23 -140.1(7) . . . . ?
C29 C21 C22 N1 100.5(7) . . . . ?
C29 C21 N2 C20 -102.4(7) . . . . ?
C29 C21 N2 C35 56.1(9) . . . . ?
C29 C30 C31 C32 -2.7(17) . . . . ?
C30 C29 C34 C33 -2.1(15) . . . . ?
C30 C31 C32 C33 1.3(19) . . . . ?
C31 C32 C33 C34 0(2) . . . . ?
C32 C33 C34 C29 0.8(19) . . . . ?
C34 C29 C30 C31 3.1(15) . . . . ?
C35 C36 C37 C38 -2.8(17) . . . . ?
C36 C35 C40 C39 -0.3(15) . . . . ?
C36 C35 N2 C20 52.5(13) . . . . ?
C36 C35 N2 C21 -101.1(10) . . . . ?
C36 C37 C38 C39 3.5(17) . . . . ?
C36 C37 C38 C41 -175.2(11) . . . . ?
C37 C38 C39 C40 -2.7(18) . . . . ?
C38 C39 C40 C35 1.1(17) . . . . ?
C40 C35 C36 C37 1.1(15) . . . . ?
C40 C35 N2 C20 -132.4(9) . . . . ?
C40 C35 N2 C21 74.0(11) . . . . ?
C41 C38 C39 C40 176.0(11) . . . . ?
N1 C20 N2 C21 -11.4(9) . . . . ?
N1 C20 N2 C35 -167.3(8) . . . . ?
N1 C22 C23 C24 71.1(11) . . . . ?
N1 C22 C23 C28 -106.7(9) . . . . ?
N2 C20 N1 C22 -1.6(10) . . . . ?
N2 C20 N1 Pd1 159.5(5) . . . . ?
N2 C21 C22 C23 101.2(8) . . . . ?
N2 C21 C22 N1 -18.1(8) . . . . ?
N2 C21 C29 C30 59.9(10) . . . . ?
N2 C21 C29 C34 -120.5(9) . . . . ?
N2 C35 C36 C37 176.1(9) . . . . ?
N2 C35 C40 C39 -175.5(9) . . . . ?
P1 C1 C2 C3 174.5(8) . . . . ?
P1 C1 C6 C5 -174.7(9) . . . . ?
P1 C7 C8 C9 179.2(11) . . . . ?
P1 C7 C12 C11 -178.0(9) . . . . ?
P1 C13 C15 C14 20.3(9) . . . . ?
P1 C13 C15 C16 -161.2(7) . . . . ?
Pd1 C14 C15 C13 -1.2(11) . . . . ?
Pd1 C14 C15 C16 -179.8(7) . . . . ?
Pd1 C14 C19 C18 -179.9(7) . . . . ?
Pd1 C14 C19 C20 0.2(9) . . . . ?
C1' C2' C3' C4' -1(2) . . . . ?
C2' C1' C6' C5' -0.7(17) . . . . ?
C2' C1' P1' C7' -125.2(9) . . . . ?
C2' C1' P1' C13' 121.9(9) . . . . ?
C2' C1' P1' Pd1' 0.8(10) . . . . ?
C2' C3' C4' C5' 0(2) . . . . ?
C3' C4' C5' C6' 0(2) . . . . ?
C4' C5' C6' C1' 0(2) . . . . ?
C6' C1' C2' C3' 1.4(19) . . . . ?
C6' C1' P1' C7' 54.7(9) . . . . ?
C6' C1' P1' C13' -58.1(9) . . . . ?
C6' C1' P1' Pd1' -179.3(7) . . . . ?
C7' C8' C9' C10' -0.1(16) . . . . ?
C8' C7' C12' C11' 2.7(15) . . . . ?
C8' C7' P1' C1' 77.4(7) . . . . ?
C8' C7' P1' C13' -169.5(7) . . . . ?
C8' C7' P1' Pd1' -57.9(7) . . . . ?
C8' C9' C10' C11' 1.0(16) . . . . ?
C9' C10' C11' C12' -0.1(17) . . . . ?
C10' C11' C12' C7' -1.8(17) . . . . ?
C12' C7' C8' C9' -1.8(14) . . . . ?
C12' C7' P1' C1' -102.1(8) . . . . ?
C12' C7' P1' C13' 10.9(9) . . . . ?
C12' C7' P1' Pd1' 122.5(7) . . . . ?
C13' C15' C16' C17' -178.2(9) . . . . ?
C14' C15' C16' C17' 0.4(13) . . . . ?
C14' C19' C20' N1' 11.6(10) . . . . ?
C14' C19' C20' N2' -166.8(8) . . . . ?
C15' C13' P1' C1' -162.9(6) . . . . ?
C15' C13' P1' C7' 85.4(6) . . . . ?
C15' C13' P1' Pd1' -29.5(6) . . . . ?
C15' C14' C19' C18' -2.6(12) . . . . ?
C15' C14' C19' C20' 179.4(7) . . . . ?
C15' C16' C17' C18' -0.1(15) . . . . ?
C16' C17' C18' C19' -1.5(15) . . . . ?
C17' C18' C19' C14' 2.8(13) . . . . ?
C17' C18' C19' C20' -179.5(8) . . . . ?
C18' C19' C20' N1' -166.2(8) . . . . ?
C18' C19' C20' N2' 15.4(14) . . . . ?
C19' C14' C15' C13' 179.6(7) . . . . ?
C19' C14' C15' C16' 1.0(12) . . . . ?
C19' C20' N1' C22' 176.9(6) . . . . ?
C19' C20' N1' Pd1' -19.0(8) . . . . ?
C19' C20' N2' C21' 168.8(8) . . . . ?
C19' C20' N2' C35' 3.3(14) . . . . ?
C21' C22' C23' C24' -34.4(11) . . . . ?
C21' C22' C23' C28' 148.4(8) . . . . ?
C21' C22' N1' C20' 15.6(8) . . . . ?
C21' C22' N1' Pd1' -143.7(6) . . . . ?
C21' C29' C30' C31' -179.2(10) . . . . ?
C21' C29' C34' C33' 179.5(10) . . . . ?
C22' C21' C29' C30' -61.4(11) . . . . ?
C22' C21' C29' C34' 118.1(9) . . . . ?
C22' C21' N2' C20' 18.0(8) . . . . ?
C22' C21' N2' C35' -175.1(7) . . . . ?
C22' C23' C24' C25' -177.4(9) . . . . ?
C22' C23' C28' C27' 177.3(10) . . . . ?
C23' C22' N1' C20' -107.5(7) . . . . ?
C23' C22' N1' Pd1' 93.3(8) . . . . ?
C23' C24' C25' C26' 0.9(16) . . . . ?
C24' C23' C28' C27' 0.0(16) . . . . ?
C24' C25' C26' C27' -1.5(18) . . . . ?
C25' C26' C27' C28' 1.3(19) . . . . ?
C26' C27' C28' C23' -0.5(19) . . . . ?
C28' C23' C24' C25' -0.2(14) . . . . ?
C29' C21' C22' C23' -138.9(7) . . . . ?
C29' C21' C22' N1' 101.3(8) . . . . ?
C29' C21' N2' C20' -104.7(8) . . . . ?
C29' C21' N2' C35' 62.3(10) . . . . ?
C29' C30' C31' C32' -0.5(19) . . . . ?
C30' C29' C34' C33' -1.1(15) . . . . ?
C30' C31' C32' C33' 0(2) . . . . ?
C31' C32' C33' C34' 1(2) . . . . ?
C32' C33' C34' C29' 0.1(19) . . . . ?
C34' C29' C30' C31' 1.3(16) . . . . ?
C35' C36' C37' C38' -1.5(18) . . . . ?
C36' C35' C40' C39' 0.0(16) . . . . ?
C36' C35' N2' C20' 58.4(13) . . . . ?
C36' C35' N2' C21' -105.7(10) . . . . ?
C36' C37' C38' C39' 1.2(19) . . . . ?
C36' C37' C38' C41' -177.9(14) . . . . ?
C37' C38' C39' C40' -0.3(19) . . . . ?
C38' C39' C40' C35' -0.3(18) . . . . ?
C40' C35' C36' C37' 0.9(16) . . . . ?
C40' C35' N2' C20' -122.7(10) . . . . ?
C40' C35' N2' C21' 73.2(11) . . . . ?
C41' C38' C39' C40' 178.9(14) . . . . ?
N1' C20' N2' C21' -9.5(10) . . . . ?
N1' C20' N2' C35' -175.1(8) . . . . ?
N1' C22' C23' C24' 81.3(9) . . . . ?
N1' C22' C23' C28' -95.9(9) . . . . ?
N2' C20' N1' C22' -4.5(9) . . . . ?
N2' C20' N1' Pd1' 159.6(6) . . . . ?
N2' C21' C22' C23' 100.4(7) . . . . ?
N2' C21' C22' N1' -19.4(7) . . . . ?
N2' C21' C29' C30' 52.8(11) . . . . ?
N2' C21' C29' C34' -127.7(9) . . . . ?
N2' C35' C36' C37' 179.8(10) . . . . ?
N2' C35' C40' C39' -178.9(10) . . . . ?
P1' C1' C2' C3' -178.6(11) . . . . ?
P1' C1' C6' C5' 179.3(9) . . . . ?
P1' C7' C8' C9' 178.7(8) . . . . ?
P1' C7' C12' C11' -177.7(8) . . . . ?
P1' C13' C15' C14' 22.6(9) . . . . ?
P1' C13' C15' C16' -158.8(7) . . . . ?
Pd1' C14' C15' C13' -3.3(10) . . . . ?
Pd1' C14' C15' C16' 178.0(6) . . . . ?
Pd1' C14' C19' C18' -179.9(6) . . . . ?
Pd1' C14' C19' C20' 2.2(9) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.425
_oxdiff_exptl_absorpt_empirical_full_min 0.822
