# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 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_20190712zh_jc2_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2192355'
loop_
_audit_author_name
_audit_author_address
'Chao Jiang'
;Nanjing University of Science and Technology
China
;
_audit_update_record             
;
2022-07-25 deposited with the CCDC.	2022-11-14 downloaded from the CCDC.
;
_audit_creation_date             2019-07-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        
1-(5-chloro-7-nitroquinolin-8-yl)-3,3-dimethylindolin-2-one
_chemical_formula_moiety         'C19 H14 Cl N3 O3'
_chemical_formula_sum            'C19 H14 Cl N3 O3'
_chemical_formula_weight         367.78
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.885(7)
_cell_length_b                   10.488(6)
_cell_length_c                   14.783(9)
_cell_angle_alpha                90
_cell_angle_beta                 93.959(11)
_cell_angle_gamma                90
_cell_volume                     1683.7(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1254
_cell_measurement_temperature    197
_cell_measurement_theta_max      20.69
_cell_measurement_theta_min      2.38
_shelx_estimated_absorpt_T_max   0.985
_shelx_estimated_absorpt_T_min   0.970
_exptl_absorpt_coefficient_mu    0.252
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.4025
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1426 before and 0.0690 after correction. The Ratio of minimum to maximum transmission is 0.5401. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.451
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0750
_diffrn_reflns_av_unetI/netI     0.1202
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8952
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.219
_diffrn_reflns_theta_max         25.219
_diffrn_reflns_theta_min         1.875
_diffrn_ambient_temperature      197
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SSRF, Beamline B17B'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1878
_reflns_number_total             3025
_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       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_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    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.308
_refine_diff_density_min         -0.332
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     237
_refine_ls_number_reflns         3025
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1025
_refine_ls_R_factor_gt           0.0639
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+0.7476P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1513
_refine_ls_wR_factor_ref         0.1908
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C13(H13), C2(H2), C19(H19), C4(H4), C3(H3), C17(H17), C18(H18)
2.b Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Cl1 Cl 0.24673(10) 0.17051(13) 0.55500(9) 0.0823(5) Uani 1 1 d . . . . .
O1 O 0.7755(2) 0.4809(2) 0.55342(16) 0.0544(7) Uani 1 1 d . . . . .
N1 N 0.7404(3) 0.3634(2) 0.67975(18) 0.0376(7) Uani 1 1 d . . . . .
O2 O 0.6052(3) 0.5811(2) 0.69782(19) 0.0655(8) Uani 1 1 d . . . . .
O3 O 0.4727(3) 0.6017(3) 0.5841(2) 0.0670(8) Uani 1 1 d . . . . .
N3 N 0.5375(3) 0.5359(3) 0.6377(2) 0.0450(7) Uani 1 1 d . . . . .
N2 N 0.7019(3) 0.1058(3) 0.6629(2) 0.0525(8) Uani 1 1 d . . . . .
C6 C 0.7953(3) 0.3524(3) 0.7691(2) 0.0353(8) Uani 1 1 d . . . . .
C10 C 0.8054(3) 0.4493(3) 0.6297(2) 0.0412(8) Uani 1 1 d . . . . .
C11 C 0.6228(3) 0.3185(3) 0.6514(2) 0.0355(8) Uani 1 1 d . . . . .
C1 C 0.9000(3) 0.4275(3) 0.7776(2) 0.0385(8) Uani 1 1 d . . . . .
C12 C 0.5252(3) 0.3972(3) 0.6289(2) 0.0398(8) Uani 1 1 d . . . . .
C16 C 0.6041(3) 0.1841(3) 0.6425(2) 0.0406(8) Uani 1 1 d . . . . .
C15 C 0.4853(3) 0.1376(3) 0.6139(2) 0.0424(9) Uani 1 1 d . . . . .
C5 C 0.7546(4) 0.2823(3) 0.8391(2) 0.0455(9) Uani 1 1 d . . . . .
H5 H 0.683083 0.230262 0.832054 0.055 Uiso 1 1 calc R . . . .
C13 C 0.4083(3) 0.3528(4) 0.5968(2) 0.0460(9) Uani 1 1 d . . . . .
H13 H 0.343553 0.410469 0.579649 0.055 Uiso 1 1 calc R . . . .
C7 C 0.9167(3) 0.4938(3) 0.6884(2) 0.0459(9) Uani 1 1 d . . . . .
C2 C 0.9642(4) 0.4363(4) 0.8598(2) 0.0493(9) Uani 1 1 d . . . . .
H2 H 1.034816 0.489547 0.867054 0.059 Uiso 1 1 calc R . . . .
C14 C 0.3912(3) 0.2261(4) 0.5910(2) 0.0500(10) Uani 1 1 d . . . . .
C19 C 0.4697(4) 0.0036(4) 0.6097(2) 0.0537(10) Uani 1 1 d . . . . .
H19 H 0.391585 -0.031985 0.591576 0.064 Uiso 1 1 calc R . . . .
C4 C 0.8248(4) 0.2920(4) 0.9216(2) 0.0546(11) Uani 1 1 d . . . . .
H4 H 0.800661 0.244151 0.972045 0.066 Uiso 1 1 calc R . . . .
C3 C 0.9263(4) 0.3673(4) 0.9324(3) 0.0566(10) Uani 1 1 d . . . . .
H3 H 0.971095 0.372536 0.989702 0.068 Uiso 1 1 calc R . . . .
C17 C 0.6809(4) -0.0175(4) 0.6577(3) 0.0620(11) Uani 1 1 d . . . . .
H17 H 0.748149 -0.073017 0.672697 0.074 Uiso 1 1 calc R . . . .
C18 C 0.5671(5) -0.0731(4) 0.6318(3) 0.0652(12) Uani 1 1 d . . . . .
H18 H 0.558306 -0.163187 0.629815 0.078 Uiso 1 1 calc R . . . .
C8 C 1.0338(4) 0.4501(5) 0.6461(3) 0.0715(13) Uani 1 1 d . . . . .
H8A H 1.033489 0.356987 0.640773 0.107 Uiso 1 1 calc GR . . . .
H8B H 1.105963 0.477206 0.684580 0.107 Uiso 1 1 calc GR . . . .
H8C H 1.036985 0.488171 0.585726 0.107 Uiso 1 1 calc GR . . . .
C9 C 0.9116(5) 0.6390(4) 0.6958(3) 0.0734(13) Uani 1 1 d . . . . .
H9A H 0.907278 0.676528 0.634985 0.110 Uiso 1 1 calc GR . . . .
H9B H 0.985806 0.669755 0.730457 0.110 Uiso 1 1 calc GR . . . .
H9C H 0.838640 0.663891 0.726872 0.110 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
Cl1 C14 1.726(4) . ?
O1 C10 1.199(4) . ?
N1 C6 1.416(4) . ?
N1 C10 1.390(4) . ?
N1 C11 1.401(4) . ?
O2 N3 1.211(4) . ?
O3 N3 1.234(4) . ?
N3 C12 1.466(4) . ?
N2 C16 1.362(5) . ?
N2 C17 1.314(5) . ?
C6 C1 1.384(5) . ?
C6 C5 1.368(5) . ?
C10 C7 1.513(5) . ?
C11 C12 1.368(5) . ?
C11 C16 1.429(4) . ?
C1 C7 1.514(5) . ?
C1 C2 1.362(5) . ?
C12 C13 1.407(5) . ?
C16 C15 1.419(5) . ?
C15 C14 1.407(5) . ?
C15 C19 1.416(5) . ?
C5 H5 0.9500 . ?
C5 C4 1.398(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.343(5) . ?
C7 C8 1.528(6) . ?
C7 C9 1.528(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.381(5) . ?
C19 H19 0.9500 . ?
C19 C18 1.353(6) . ?
C4 H4 0.9500 . ?
C4 C3 1.359(6) . ?
C3 H3 0.9500 . ?
C17 H17 0.9500 . ?
C17 C18 1.399(6) . ?
C18 H18 0.9500 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C10 N1 C6 110.6(3) . . ?
C10 N1 C11 123.2(3) . . ?
C11 N1 C6 124.7(3) . . ?
O2 N3 O3 123.0(3) . . ?
O2 N3 C12 120.0(3) . . ?
O3 N3 C12 116.9(3) . . ?
C17 N2 C16 116.8(4) . . ?
C1 C6 N1 109.3(3) . . ?
C5 C6 N1 127.7(3) . . ?
C5 C6 C1 123.0(3) . . ?
O1 C10 N1 124.4(3) . . ?
O1 C10 C7 127.5(3) . . ?
N1 C10 C7 108.2(3) . . ?
N1 C11 C16 118.7(3) . . ?
C12 C11 N1 123.3(3) . . ?
C12 C11 C16 118.0(3) . . ?
C6 C1 C7 109.2(3) . . ?
C2 C1 C6 119.3(3) . . ?
C2 C1 C7 131.4(3) . . ?
C11 C12 N3 120.8(3) . . ?
C11 C12 C13 123.5(3) . . ?
C13 C12 N3 115.7(3) . . ?
N2 C16 C11 118.1(3) . . ?
N2 C16 C15 122.7(3) . . ?
C15 C16 C11 119.2(3) . . ?
C14 C15 C16 118.6(3) . . ?
C14 C15 C19 124.1(3) . . ?
C19 C15 C16 117.3(4) . . ?
C6 C5 H5 122.1 . . ?
C6 C5 C4 115.8(4) . . ?
C4 C5 H5 122.1 . . ?
C12 C13 H13 121.1 . . ?
C14 C13 C12 117.9(3) . . ?
C14 C13 H13 121.1 . . ?
C10 C7 C1 102.6(3) . . ?
C10 C7 C8 109.3(3) . . ?
C10 C7 C9 108.5(3) . . ?
C1 C7 C8 111.9(3) . . ?
C1 C7 C9 112.8(3) . . ?
C9 C7 C8 111.3(3) . . ?
C1 C2 H2 120.2 . . ?
C1 C2 C3 119.6(4) . . ?
C3 C2 H2 120.2 . . ?
C15 C14 Cl1 119.0(3) . . ?
C13 C14 Cl1 118.2(3) . . ?
C13 C14 C15 122.8(3) . . ?
C15 C19 H19 120.3 . . ?
C18 C19 C15 119.3(4) . . ?
C18 C19 H19 120.3 . . ?
C5 C4 H4 118.8 . . ?
C3 C4 C5 122.3(4) . . ?
C3 C4 H4 118.8 . . ?
C2 C3 H3 120.0 . . ?
C4 C3 C2 119.9(4) . . ?
C4 C3 H3 120.0 . . ?
N2 C17 H17 117.5 . . ?
N2 C17 C18 125.0(4) . . ?
C18 C17 H17 117.5 . . ?
C19 C18 C17 118.8(4) . . ?
C19 C18 H18 120.6 . . ?
C17 C18 H18 120.6 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?

_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_20190710zh_jc3_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2192357'
loop_
_audit_author_name
_audit_author_address
'Chao Jiang'
;Nanjing University of Science and Technology
China
;
_audit_update_record             
;
2022-07-25 deposited with the CCDC.	2022-11-14 downloaded from the CCDC.
;
_audit_creation_date             2019-07-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        
5-chloro-8,8-dimethyl-8H-indolo[1',2':1,2]imidazo[4,5-h]quinoline
_chemical_formula_moiety         'C19 H14 Cl N3'
_chemical_formula_sum            'C19 H14 Cl N3'
_chemical_formula_weight         319.78
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'

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

_cell_length_a                   8.476(6)
_cell_length_b                   8.865(6)
_cell_length_c                   10.558(7)
_cell_angle_alpha                86.626(10)
_cell_angle_beta                 77.299(10)
_cell_angle_gamma                80.134(12)
_cell_volume                     762.3(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1564
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.52
_cell_measurement_theta_min      2.33
_shelx_estimated_absorpt_T_max   0.990
_shelx_estimated_absorpt_T_min   0.963
_exptl_absorpt_coefficient_mu    0.253
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5450
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1180 before and 0.0535 after correction. The Ratio of minimum to maximum transmission is 0.7310. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.393
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             332
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0407
_diffrn_reflns_av_unetI/netI     0.0804
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.367
_diffrn_reflns_theta_min         1.978
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SSRF, Beamline B17B'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2121
_reflns_number_total             3409
_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       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_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    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.359
_refine_diff_density_min         -0.543
_refine_diff_density_rms         0.154
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     210
_refine_ls_number_reflns         3409
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0951
_refine_ls_R_factor_gt           0.0677
_refine_ls_restrained_S_all      1.006
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1063P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1729
_refine_ls_wR_factor_ref         0.2020
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C17(H17), C1(H1), C18(H18), C20(H20), C4(H4), C3(H3), C2(H2), C19(H19)
2.b Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C10(H10A,H10B,H10C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Cl1 Cl 0.61312(11) 0.84382(10) 0.36384(7) 0.0636(3) Uani 1 1 d . . . . .
N1 N 0.6142(2) 0.3975(2) 0.79377(19) 0.0313(5) Uani 1 1 d . . . . .
N2 N 0.8604(3) 0.4338(3) 0.6686(2) 0.0381(6) Uani 1 1 d . . . . .
N3 N 0.2809(3) 0.5637(3) 0.7518(2) 0.0380(6) Uani 1 1 d . . . . .
C13 C 0.5766(3) 0.5091(3) 0.7036(2) 0.0312(6) Uani 1 1 d . . . . .
C12 C 0.7291(3) 0.5284(3) 0.6272(2) 0.0307(6) Uani 1 1 d . . . . .
C14 C 0.4279(3) 0.5907(3) 0.6782(2) 0.0316(6) Uani 1 1 d . . . . .
C6 C 0.5438(3) 0.3180(3) 0.9090(2) 0.0312(6) Uani 1 1 d . . . . .
C5 C 0.6727(3) 0.2236(3) 0.9516(2) 0.0355(6) Uani 1 1 d . . . . .
C11 C 0.7827(3) 0.3585(3) 0.7680(2) 0.0324(6) Uani 1 1 d . . . . .
C17 C 0.7416(3) 0.6347(3) 0.5209(2) 0.0361(6) Uani 1 1 d . . . . .
H17 H 0.842861 0.647588 0.469624 0.043 Uiso 1 1 calc R . . . .
C7 C 0.8375(3) 0.2364(3) 0.8605(2) 0.0358(6) Uani 1 1 d . . . . .
C15 C 0.4422(3) 0.6989(3) 0.5716(2) 0.0356(6) Uani 1 1 d . . . . .
C1 C 0.3826(3) 0.3265(3) 0.9733(3) 0.0390(6) Uani 1 1 d . . . . .
H1 H 0.298034 0.387886 0.942451 0.047 Uiso 1 1 calc R . . . .
C16 C 0.6005(3) 0.7165(3) 0.4970(2) 0.0376(6) Uani 1 1 d . . . . .
C18 C 0.2933(4) 0.7795(3) 0.5455(3) 0.0426(7) Uani 1 1 d . . . . .
H18 H 0.295195 0.852845 0.478656 0.051 Uiso 1 1 calc R . . . .
C9 C 0.9619(3) 0.2875(4) 0.9263(3) 0.0493(8) Uani 1 1 d . . . . .
H9A H 0.914122 0.381104 0.970865 0.074 Uiso 1 1 calc GR . . . .
H9B H 1.057193 0.303755 0.861962 0.074 Uiso 1 1 calc GR . . . .
H9C H 0.992846 0.209705 0.987513 0.074 Uiso 1 1 calc GR . . . .
C10 C 0.9114(4) 0.0856(3) 0.7872(3) 0.0491(8) Uani 1 1 d . . . . .
H10A H 0.935518 0.005044 0.848222 0.074 Uiso 1 1 calc GR . . . .
H10B H 1.010437 0.099403 0.726224 0.074 Uiso 1 1 calc GR . . . .
H10C H 0.834116 0.059075 0.741554 0.074 Uiso 1 1 calc GR . . . .
C20 C 0.1484(4) 0.6410(3) 0.7206(3) 0.0457(7) Uani 1 1 d . . . . .
H20 H 0.048102 0.622339 0.769898 0.055 Uiso 1 1 calc R . . . .
C4 C 0.6371(4) 0.1363(3) 1.0641(3) 0.0419(7) Uani 1 1 d . . . . .
H4 H 0.720830 0.072948 1.094509 0.050 Uiso 1 1 calc R . . . .
C3 C 0.4761(4) 0.1439(3) 1.1310(3) 0.0456(7) Uani 1 1 d . . . . .
H3 H 0.451503 0.084745 1.206220 0.055 Uiso 1 1 calc R . . . .
C2 C 0.3528(4) 0.2384(3) 1.0869(3) 0.0432(7) Uani 1 1 d . . . . .
H2 H 0.245753 0.243729 1.134372 0.052 Uiso 1 1 calc R . . . .
C19 C 0.1456(4) 0.7498(3) 0.6186(3) 0.0501(8) Uani 1 1 d . . . . .
H19 H 0.046971 0.800252 0.600978 0.060 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
Cl1 C16 1.747(3) . ?
N1 C13 1.379(3) . ?
N1 C6 1.435(3) . ?
N1 C11 1.380(3) . ?
N2 C12 1.408(3) . ?
N2 C11 1.321(3) . ?
N3 C14 1.367(3) . ?
N3 C20 1.308(4) . ?
C13 C12 1.397(4) . ?
C13 C14 1.414(4) . ?
C12 C17 1.420(4) . ?
C14 C15 1.433(4) . ?
C6 C5 1.398(4) . ?
C6 C1 1.377(4) . ?
C5 C7 1.530(4) . ?
C5 C4 1.383(4) . ?
C11 C7 1.498(4) . ?
C17 H17 0.9300 . ?
C17 C16 1.354(4) . ?
C7 C9 1.524(4) . ?
C7 C10 1.549(4) . ?
C15 C16 1.428(4) . ?
C15 C18 1.414(4) . ?
C1 H1 0.9300 . ?
C1 C2 1.391(4) . ?
C18 H18 0.9300 . ?
C18 C19 1.378(4) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C20 H20 0.9300 . ?
C20 C19 1.404(4) . ?
C4 H4 0.9300 . ?
C4 C3 1.384(4) . ?
C3 H3 0.9300 . ?
C3 C2 1.371(4) . ?
C2 H2 0.9300 . ?
C19 H19 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
C13 N1 C6 143.0(2) . . ?
C13 N1 C11 106.9(2) . . ?
C11 N1 C6 109.8(2) . . ?
C11 N2 C12 101.7(2) . . ?
C20 N3 C14 117.1(3) . . ?
N1 C13 C12 104.0(2) . . ?
N1 C13 C14 133.7(2) . . ?
C12 C13 C14 122.3(2) . . ?
N2 C12 C17 126.3(2) . . ?
C13 C12 N2 112.7(2) . . ?
C13 C12 C17 121.0(2) . . ?
N3 C14 C13 120.5(2) . . ?
N3 C14 C15 123.3(2) . . ?
C13 C14 C15 116.1(2) . . ?
C5 C6 N1 107.2(2) . . ?
C1 C6 N1 129.9(2) . . ?
C1 C6 C5 122.8(2) . . ?
C6 C5 C7 111.3(2) . . ?
C4 C5 C6 118.6(3) . . ?
C4 C5 C7 130.1(3) . . ?
N1 C11 C7 111.5(2) . . ?
N2 C11 N1 114.7(2) . . ?
N2 C11 C7 133.9(2) . . ?
C12 C17 H17 121.3 . . ?
C16 C17 C12 117.5(2) . . ?
C16 C17 H17 121.3 . . ?
C5 C7 C10 111.3(2) . . ?
C11 C7 C5 99.9(2) . . ?
C11 C7 C9 110.4(2) . . ?
C11 C7 C10 109.8(2) . . ?
C9 C7 C5 114.2(2) . . ?
C9 C7 C10 110.7(2) . . ?
C16 C15 C14 119.7(2) . . ?
C18 C15 C14 116.1(3) . . ?
C18 C15 C16 124.1(3) . . ?
C6 C1 H1 121.7 . . ?
C6 C1 C2 116.5(2) . . ?
C2 C1 H1 121.7 . . ?
C17 C16 Cl1 118.1(2) . . ?
C17 C16 C15 123.3(3) . . ?
C15 C16 Cl1 118.5(2) . . ?
C15 C18 H18 119.9 . . ?
C19 C18 C15 120.2(3) . . ?
C19 C18 H18 119.9 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N3 C20 H20 117.4 . . ?
N3 C20 C19 125.2(3) . . ?
C19 C20 H20 117.4 . . ?
C5 C4 H4 120.2 . . ?
C5 C4 C3 119.6(3) . . ?
C3 C4 H4 120.2 . . ?
C4 C3 H3 119.9 . . ?
C2 C3 C4 120.3(3) . . ?
C2 C3 H3 119.9 . . ?
C1 C2 H2 118.9 . . ?
C3 C2 C1 122.1(3) . . ?
C3 C2 H2 118.9 . . ?
C18 C19 C20 118.0(3) . . ?
C18 C19 H19 121.0 . . ?
C20 C19 H19 121.0 . . ?

_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_a1
_database_code_depnum_ccdc_archive 'CCDC 2192356'
loop_
_audit_author_name
_audit_author_address
'Chao Jiang'
;Nanjing University of Science and Technology
China
;
_audit_update_record             
;
2022-07-25 deposited with the CCDC.	2022-11-14 downloaded from the CCDC.
;
_audit_creation_date             2022-02-18
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        'C(sp3)-H Insertion Palladium Complexe'
_chemical_formula_moiety         'C31 H42 Cl N2 O P Pd'
_chemical_formula_sum            'C31 H42 Cl N2 O P Pd'
_chemical_formula_weight         631.48
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   36.933(10)
_cell_length_b                   9.895(3)
_cell_length_c                   18.155(5)
_cell_angle_alpha                90
_cell_angle_beta                 108.846(9)
_cell_angle_gamma                90
_cell_volume                     6279(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9940
_cell_measurement_temperature    173.00
_cell_measurement_theta_max      23.59
_cell_measurement_theta_min      2.35
_shelx_estimated_absorpt_T_max   0.929
_shelx_estimated_absorpt_T_min   0.915
_exptl_absorpt_coefficient_mu    0.752
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6117
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1550 before and 0.0524 after correction.
The Ratio of minimum to maximum transmission is 0.8204.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.336
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2624
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0450
_diffrn_reflns_av_unetI/netI     0.0309
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_h_min       -45
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            42235
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.469
_diffrn_reflns_theta_min         2.139
_diffrn_ambient_temperature      173.00
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 DUO area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'nylon loop'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           0.6
_diffrn_source_power             0.03
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5321
_reflns_number_total             7144
_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       'SAINT V8.40B (Bruker, 2019)'
_computing_data_collection       'APEX3 V2019.11-0 (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.637
_refine_diff_density_min         -0.469
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     358
_refine_ls_number_reflns         7144
_refine_ls_number_restraints     56
_refine_ls_R_factor_all          0.0582
_refine_ls_R_factor_gt           0.0381
_refine_ls_restrained_S_all      1.033
_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)+(0.0450P)²+6.8807P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0915
_refine_ls_wR_factor_ref         0.1043
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C26-C25 \\sim C26A-C25
 with sigma of 0.02
 C27A-C26A \\sim C27-C26
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C26 \\sim C26A \\sim C27 \\sim C27A: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
4. Rigid body (RIGU) restrains
 C25, C26A, C27A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C25, C26, C27
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Others
 Sof(H25C)=Sof(H25D)=Sof(C26A)=Sof(H26C)=Sof(H26D)=Sof(C27A)=Sof(H27D)=
 Sof(H27E)=Sof(H27F)=1-FVAR(1)
 Sof(H25A)=Sof(H25B)=Sof(C26)=Sof(H26A)=Sof(H26B)=Sof(C27)=Sof(H27A)=Sof(H27B)=
 Sof(H27C)=FVAR(1)
6.a Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C20(H20A,H20B), C21(H21A,H21B), C22(H22A,H22B), C24(H24A,
 H24B), C25(H25A,H25B), C25(H25C,H25D), C26(H26A,H26B), C26A(H26C,H26D),
 C28(H28A,H28B), C29(H29A,H29B), C30(H30A,H30B)
6.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C6(H6), C7(H7), C15(H15), C16(H16), C17(H17),
 C18(H18), C19(H19)
6.c Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C23(H23A,H23B,H23C), C27(H27A,H27B,H27C), C27A(H27D,H27E,
 H27F), C31(H31A,H31B,H31C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.39065(2) 0.61900(2) 0.44528(2) 0.05069(9) Uani 1 1 d . . . . .
Cl1 Cl 0.53507(3) 0.13119(11) 0.54254(9) 0.1085(4) Uani 1 1 d . . . . .
P1 P 0.36238(3) 0.74141(9) 0.51722(5) 0.0637(2) Uani 1 1 d . . . . .
O1 O 0.41096(8) 0.4937(3) 0.24556(13) 0.0845(7) Uani 1 1 d . . . . .
N1 N 0.42909(7) 0.4819(3) 0.52546(13) 0.0565(6) Uani 1 1 d . . . . .
N2 N 0.41428(7) 0.5217(3) 0.37371(13) 0.0553(6) Uani 1 1 d . . . . .
C1 C 0.43374(10) 0.4572(4) 0.60008(18) 0.0706(9) Uani 1 1 d . . . . .
H1 H 0.418033 0.504485 0.623840 0.085 Uiso 1 1 calc R U . . .
C2 C 0.46068(12) 0.3649(4) 0.6454(2) 0.0837(11) Uani 1 1 d . . . . .
H2 H 0.462847 0.349756 0.698372 0.100 Uiso 1 1 calc R U . . .
C3 C 0.48340(11) 0.2981(4) 0.6127(2) 0.0813(11) Uani 1 1 d . . . . .
H3 H 0.502280 0.237559 0.643246 0.098 Uiso 1 1 calc R U . . .
C4 C 0.47936(9) 0.3176(3) 0.5332(2) 0.0630(8) Uani 1 1 d . . . . .
C5 C 0.50100(9) 0.2497(4) 0.4935(2) 0.0728(9) Uani 1 1 d . . . . .
C6 C 0.49551(10) 0.2757(4) 0.4171(3) 0.0805(11) Uani 1 1 d . . . . .
H6 H 0.511078 0.230834 0.392122 0.097 Uiso 1 1 calc R U . . .
C7 C 0.46753(10) 0.3669(4) 0.3740(2) 0.0705(9) Uani 1 1 d . . . . .
H7 H 0.464383 0.382495 0.320701 0.085 Uiso 1 1 calc R U . . .
C8 C 0.44447(8) 0.4344(3) 0.40897(17) 0.0556(7) Uani 1 1 d . . . . .
C9 C 0.45129(8) 0.4112(3) 0.49073(17) 0.0540(7) Uani 1 1 d . . . . .
C10 C 0.39907(10) 0.5423(3) 0.29589(17) 0.0607(8) Uani 1 1 d . . . . .
C11 C 0.36315(10) 0.6295(3) 0.27467(17) 0.0622(8) Uani 1 1 d . . . . .
C12 C 0.36252(14) 0.7197(4) 0.2042(2) 0.0940(13) Uani 1 1 d . . . . .
H12A H 0.385925 0.774111 0.217607 0.141 Uiso 1 1 calc R U . . .
H12B H 0.340203 0.779540 0.191139 0.141 Uiso 1 1 calc R U . . .
H12C H 0.361051 0.662228 0.159326 0.141 Uiso 1 1 calc R U . . .
C13 C 0.36307(11) 0.7188(3) 0.34495(17) 0.0677(9) Uani 1 1 d . . . . .
H13A H 0.336416 0.738548 0.342434 0.081 Uiso 1 1 calc R U . . .
H13B H 0.376118 0.805664 0.343362 0.081 Uiso 1 1 calc R U . . .
C14 C 0.32788(10) 0.5371(4) 0.25141(16) 0.0631(8) Uani 1 1 d . . . . .
C15 C 0.33013(12) 0.3991(4) 0.2615(2) 0.0818(11) Uani 1 1 d . . . . .
H15 H 0.354527 0.358061 0.283111 0.098 Uiso 1 1 calc R U . . .
C16 C 0.29750(15) 0.3182(5) 0.2406(3) 0.1050(14) Uani 1 1 d . . . . .
H16 H 0.299693 0.223177 0.248187 0.126 Uiso 1 1 calc R U . . .
C17 C 0.26205(15) 0.3771(7) 0.2090(3) 0.1112(17) Uani 1 1 d . . . . .
H17 H 0.239580 0.323099 0.195439 0.133 Uiso 1 1 calc R U . . .
C18 C 0.25945(14) 0.5125(7) 0.1974(3) 0.1168(17) Uani 1 1 d . . . . .
H18 H 0.235074 0.552991 0.174376 0.140 Uiso 1 1 calc R U . . .
C19 C 0.29187(13) 0.5923(5) 0.2186(3) 0.0962(13) Uani 1 1 d . . . . .
H19 H 0.289372 0.687156 0.210466 0.115 Uiso 1 1 calc R U . . .
C20 C 0.39491(13) 0.7864(4) 0.6167(2) 0.0855(12) Uani 1 1 d . . . . .
H20A H 0.402309 0.701498 0.646657 0.103 Uiso 1 1 calc R U . . .
H20B H 0.418513 0.825755 0.611026 0.103 Uiso 1 1 calc R U . . .
C21 C 0.38004(14) 0.8834(4) 0.6650(2) 0.0902(12) Uani 1 1 d . . . . .
H21A H 0.373694 0.970694 0.637149 0.108 Uiso 1 1 calc R U . . .
H21B H 0.356232 0.846259 0.670848 0.108 Uiso 1 1 calc R U . . .
C22 C 0.40881(17) 0.9077(5) 0.7450(3) 0.1073(16) Uani 1 1 d . . . . .
H22A H 0.396639 0.965619 0.774789 0.129 Uiso 1 1 calc R U . . .
H22B H 0.414697 0.819838 0.772379 0.129 Uiso 1 1 calc R U . . .
C23 C 0.44504(17) 0.9710(7) 0.7466(3) 0.148(2) Uani 1 1 d . . . . .
H23A H 0.439717 1.049652 0.711917 0.221 Uiso 1 1 calc R U . . .
H23B H 0.460482 0.905655 0.729157 0.221 Uiso 1 1 calc R U . . .
H23C H 0.459099 1.000012 0.799794 0.221 Uiso 1 1 calc R U . . .
C24 C 0.34373(12) 0.9079(4) 0.4776(2) 0.0827(12) Uani 1 1 d . . . . .
H24A H 0.324917 0.895057 0.425031 0.099 Uiso 1 1 calc R U . . .
H24B H 0.330017 0.947959 0.510952 0.099 Uiso 1 1 calc R U . . .
C25 C 0.37377(14) 1.0057(4) 0.4718(3) 0.0984(13) Uani 1 1 d D . . . .
H25A H 0.390325 0.956822 0.447349 0.118 Uiso 0.751(8) 1 calc R U P A 1
H25B H 0.389863 1.027539 0.525638 0.118 Uiso 0.751(8) 1 calc R U P A 1
H25C H 0.382416 0.989074 0.426341 0.118 Uiso 0.249(8) 1 calc R U P A 2
H25D H 0.395939 1.011776 0.520142 0.118 Uiso 0.249(8) 1 calc R U P A 2
C26 C 0.3626(2) 1.1428(6) 0.4276(4) 0.105(2) Uani 0.751(8) 1 d D U P A 1
H26A H 0.386020 1.188991 0.425606 0.126 Uiso 0.751(8) 1 calc R U P A 1
H26B H 0.346199 1.124807 0.373399 0.126 Uiso 0.751(8) 1 calc R U P A 1
C26A C 0.3453(5) 1.1296(15) 0.4601(16) 0.112(3) Uani 0.249(8) 1 d D U P A 2
H26C H 0.324102 1.125141 0.410084 0.134 Uiso 0.249(8) 1 calc R U P A 2
H26D H 0.335018 1.140083 0.503740 0.134 Uiso 0.249(8) 1 calc R U P A 2
C27 C 0.3418(3) 1.2326(7) 0.4659(5) 0.131(3) Uani 0.751(8) 1 d D U P A 1
H27A H 0.336490 1.319233 0.438306 0.196 Uiso 0.751(8) 1 calc R U P A 1
H27B H 0.357585 1.247908 0.520064 0.196 Uiso 0.751(8) 1 calc R U P A 1
H27C H 0.317660 1.189877 0.464475 0.196 Uiso 0.751(8) 1 calc R U P A 1
C27A C 0.3738(6) 1.2350(19) 0.4600(15) 0.119(4) Uani 0.249(8) 1 d D U P A 2
H27D H 0.373369 1.251425 0.406528 0.178 Uiso 0.249(8) 1 calc R U P A 2
H27E H 0.399340 1.204578 0.491553 0.178 Uiso 0.249(8) 1 calc R U P A 2
H27F H 0.367460 1.318772 0.481978 0.178 Uiso 0.249(8) 1 calc R U P A 2
C28 C 0.32352(13) 0.6506(5) 0.5374(3) 0.1010(14) Uani 1 1 d . . . . .
H28A H 0.334514 0.574288 0.572895 0.121 Uiso 1 1 calc R U . . .
H28B H 0.311015 0.712203 0.564801 0.121 Uiso 1 1 calc R U . . .
C29 C 0.29446(14) 0.5978(5) 0.4679(3) 0.1038(15) Uani 1 1 d . . . . .
H29A H 0.307528 0.546466 0.437025 0.125 Uiso 1 1 calc R U . . .
H29B H 0.281310 0.675277 0.435776 0.125 Uiso 1 1 calc R U . . .
C30 C 0.26419(15) 0.5063(6) 0.4831(3) 0.1259(19) Uani 1 1 d . . . . .
H30A H 0.277219 0.430083 0.516519 0.151 Uiso 1 1 calc R U . . .
H30B H 0.250267 0.558344 0.512015 0.151 Uiso 1 1 calc R U . . .
C31 C 0.23643(19) 0.4518(8) 0.4120(4) 0.172(3) Uani 1 1 d . . . . .
H31A H 0.225551 0.525916 0.375831 0.259 Uiso 1 1 calc R U . . .
H31B H 0.215914 0.405339 0.425243 0.259 Uiso 1 1 calc R U . . .
H31C H 0.249270 0.387757 0.387545 0.259 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 P1 2.2679(9) . ?
Pd1 N1 2.154(2) . ?
Pd1 N2 2.027(2) . ?
Pd1 C13 2.033(3) . ?
Cl1 C5 1.740(4) . ?
P1 C20 1.871(4) . ?
P1 C24 1.840(4) . ?
P1 C28 1.828(5) . ?
O1 C10 1.232(4) . ?
N1 C1 1.332(4) . ?
N1 C9 1.376(4) . ?
N2 C8 1.392(4) . ?
N2 C10 1.357(4) . ?
C1 H1 0.9500 . ?
C1 C2 1.405(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.347(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.416(5) . ?
C4 C5 1.408(5) . ?
C4 C9 1.418(4) . ?
C5 C6 1.360(5) . ?
C6 H6 0.9500 . ?
C6 C7 1.404(5) . ?
C7 H7 0.9500 . ?
C7 C8 1.386(4) . ?
C8 C9 1.441(4) . ?
C10 C11 1.524(5) . ?
C11 C12 1.554(4) . ?
C11 C13 1.553(4) . ?
C11 C14 1.535(5) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.376(5) . ?
C14 C19 1.382(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.394(6) . ?
C16 H16 0.9500 . ?
C16 C17 1.378(7) . ?
C17 H17 0.9500 . ?
C17 C18 1.355(7) . ?
C18 H18 0.9500 . ?
C18 C19 1.381(7) . ?
C19 H19 0.9500 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.517(5) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.517(6) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.469(7) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.502(6) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 H25C 0.9900 . ?
C25 H25D 0.9900 . ?
C25 C26 1.562(7) . ?
C25 C26A 1.583(14) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.485(8) . ?
C26A H26C 0.9900 . ?
C26A H26D 0.9900 . ?
C26A C27A 1.480(17) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C27A H27D 0.9800 . ?
C27A H27E 0.9800 . ?
C27A H27F 0.9800 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.464(6) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.532(6) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.467(7) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Pd1 P1 105.83(7) . . ?
N2 Pd1 P1 175.08(7) . . ?
N2 Pd1 N1 78.92(9) . . ?
N2 Pd1 C13 81.45(12) . . ?
C13 Pd1 P1 93.77(10) . . ?
C13 Pd1 N1 160.33(12) . . ?
C20 P1 Pd1 114.28(13) . . ?
C24 P1 Pd1 115.88(13) . . ?
C24 P1 C20 101.97(17) . . ?
C28 P1 Pd1 112.98(15) . . ?
C28 P1 C20 103.0(2) . . ?
C28 P1 C24 107.4(2) . . ?
C1 N1 Pd1 130.0(2) . . ?
C1 N1 C9 118.2(3) . . ?
C9 N1 Pd1 111.76(18) . . ?
C8 N2 Pd1 116.53(18) . . ?
C10 N2 Pd1 118.5(2) . . ?
C10 N2 C8 124.9(3) . . ?
N1 C1 H1 118.3 . . ?
N1 C1 C2 123.3(3) . . ?
C2 C1 H1 118.3 . . ?
C1 C2 H2 120.5 . . ?
C3 C2 C1 119.0(3) . . ?
C3 C2 H2 120.5 . . ?
C2 C3 H3 119.8 . . ?
C2 C3 C4 120.5(3) . . ?
C4 C3 H3 119.8 . . ?
C3 C4 C9 117.5(3) . . ?
C5 C4 C3 124.5(3) . . ?
C5 C4 C9 118.0(3) . . ?
C4 C5 Cl1 119.7(3) . . ?
C6 C5 Cl1 119.6(3) . . ?
C6 C5 C4 120.6(3) . . ?
C5 C6 H6 119.0 . . ?
C5 C6 C7 122.0(3) . . ?
C7 C6 H6 119.0 . . ?
C6 C7 H7 119.8 . . ?
C8 C7 C6 120.3(3) . . ?
C8 C7 H7 119.8 . . ?
N2 C8 C9 114.8(2) . . ?
C7 C8 N2 127.4(3) . . ?
C7 C8 C9 117.7(3) . . ?
N1 C9 C4 121.5(3) . . ?
N1 C9 C8 117.3(3) . . ?
C4 C9 C8 121.2(3) . . ?
O1 C10 N2 125.9(3) . . ?
O1 C10 C11 121.5(3) . . ?
N2 C10 C11 112.5(3) . . ?
C10 C11 C12 108.3(3) . . ?
C10 C11 C13 110.3(3) . . ?
C10 C11 C14 108.9(3) . . ?
C13 C11 C12 110.3(3) . . ?
C14 C11 C12 109.3(3) . . ?
C14 C11 C13 109.8(3) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Pd1 C13 H13A 109.9 . . ?
Pd1 C13 H13B 109.9 . . ?
C11 C13 Pd1 109.0(2) . . ?
C11 C13 H13A 109.9 . . ?
C11 C13 H13B 109.9 . . ?
H13A C13 H13B 108.3 . . ?
C15 C14 C11 123.0(3) . . ?
C15 C14 C19 117.3(4) . . ?
C19 C14 C11 119.7(3) . . ?
C14 C15 H15 119.2 . . ?
C14 C15 C16 121.6(4) . . ?
C16 C15 H15 119.2 . . ?
C15 C16 H16 120.2 . . ?
C17 C16 C15 119.5(5) . . ?
C17 C16 H16 120.2 . . ?
C16 C17 H17 120.2 . . ?
C18 C17 C16 119.5(5) . . ?
C18 C17 H17 120.2 . . ?
C17 C18 H18 119.7 . . ?
C17 C18 C19 120.7(5) . . ?
C19 C18 H18 119.7 . . ?
C14 C19 H19 119.3 . . ?
C18 C19 C14 121.4(5) . . ?
C18 C19 H19 119.3 . . ?
P1 C20 H20A 107.8 . . ?
P1 C20 H20B 107.8 . . ?
H20A C20 H20B 107.2 . . ?
C21 C20 P1 117.9(3) . . ?
C21 C20 H20A 107.8 . . ?
C21 C20 H20B 107.8 . . ?
C20 C21 H21A 109.1 . . ?
C20 C21 H21B 109.1 . . ?
H21A C21 H21B 107.8 . . ?
C22 C21 C20 112.4(4) . . ?
C22 C21 H21A 109.1 . . ?
C22 C21 H21B 109.1 . . ?
C21 C22 H22A 108.3 . . ?
C21 C22 H22B 108.3 . . ?
H22A C22 H22B 107.4 . . ?
C23 C22 C21 116.0(5) . . ?
C23 C22 H22A 108.3 . . ?
C23 C22 H22B 108.3 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
P1 C24 H24A 108.7 . . ?
P1 C24 H24B 108.7 . . ?
H24A C24 H24B 107.6 . . ?
C25 C24 P1 114.4(3) . . ?
C25 C24 H24A 108.7 . . ?
C25 C24 H24B 108.7 . . ?
C24 C25 H25A 107.0 . . ?
C24 C25 H25B 107.0 . . ?
C24 C25 H25C 113.3 . . ?
C24 C25 H25D 113.3 . . ?
C24 C25 C26 121.1(5) . . ?
C24 C25 C26A 92.0(8) . . ?
H25A C25 H25B 106.8 . . ?
H25C C25 H25D 110.6 . . ?
C26 C25 H25A 107.0 . . ?
C26 C25 H25B 107.0 . . ?
C26A C25 H25C 113.3 . . ?
C26A C25 H25D 113.3 . . ?
C25 C26 H26A 109.3 . . ?
C25 C26 H26B 109.3 . . ?
H26A C26 H26B 107.9 . . ?
C27 C26 C25 111.7(6) . . ?
C27 C26 H26A 109.3 . . ?
C27 C26 H26B 109.3 . . ?
C25 C26A H26C 112.5 . . ?
C25 C26A H26D 112.5 . . ?
H26C C26A H26D 110.1 . . ?
C27A C26A C25 96.0(13) . . ?
C27A C26A H26C 112.5 . . ?
C27A C26A H26D 112.5 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26A C27A H27D 109.5 . . ?
C26A C27A H27E 109.5 . . ?
C26A C27A H27F 109.5 . . ?
H27D C27A H27E 109.5 . . ?
H27D C27A H27F 109.5 . . ?
H27E C27A H27F 109.5 . . ?
P1 C28 H28A 108.8 . . ?
P1 C28 H28B 108.8 . . ?
H28A C28 H28B 107.7 . . ?
C29 C28 P1 114.0(3) . . ?
C29 C28 H28A 108.8 . . ?
C29 C28 H28B 108.8 . . ?
C28 C29 H29A 108.4 . . ?
C28 C29 H29B 108.4 . . ?
C28 C29 C30 115.5(4) . . ?
H29A C29 H29B 107.5 . . ?
C30 C29 H29A 108.4 . . ?
C30 C29 H29B 108.4 . . ?
C29 C30 H30A 108.8 . . ?
C29 C30 H30B 108.8 . . ?
H30A C30 H30B 107.7 . . ?
C31 C30 C29 113.8(5) . . ?
C31 C30 H30A 108.8 . . ?
C31 C30 H30B 108.8 . . ?
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 . . ?

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 C20 C21 172.1(3) . . . . ?
Pd1 P1 C24 C25 -63.6(3) . . . . ?
Pd1 P1 C28 C29 -53.5(4) . . . . ?
Pd1 N1 C1 C2 -179.2(3) . . . . ?
Pd1 N1 C9 C4 178.4(2) . . . . ?
Pd1 N1 C9 C8 -2.6(3) . . . . ?
Pd1 N2 C8 C7 -173.3(3) . . . . ?
Pd1 N2 C8 C9 8.2(3) . . . . ?
Pd1 N2 C10 O1 177.7(3) . . . . ?
Pd1 N2 C10 C11 -5.1(3) . . . . ?
Cl1 C5 C6 C7 177.8(3) . . . . ?
P1 C20 C21 C22 178.3(3) . . . . ?
P1 C24 C25 C26 170.2(4) . . . . ?
P1 C24 C25 C26A -165.0(10) . . . . ?
P1 C28 C29 C30 172.7(4) . . . . ?
O1 C10 C11 C12 -38.1(4) . . . . ?
O1 C10 C11 C13 -158.8(3) . . . . ?
O1 C10 C11 C14 80.6(4) . . . . ?
N1 C1 C2 C3 0.6(6) . . . . ?
N2 C8 C9 N1 -3.4(4) . . . . ?
N2 C8 C9 C4 175.6(3) . . . . ?
N2 C10 C11 C12 144.6(3) . . . . ?
N2 C10 C11 C13 23.8(4) . . . . ?
N2 C10 C11 C14 -96.7(3) . . . . ?
C1 N1 C9 C4 -2.0(5) . . . . ?
C1 N1 C9 C8 176.9(3) . . . . ?
C1 C2 C3 C4 -2.0(6) . . . . ?
C2 C3 C4 C5 -178.2(4) . . . . ?
C2 C3 C4 C9 1.3(6) . . . . ?
C3 C4 C5 Cl1 0.9(5) . . . . ?
C3 C4 C5 C6 -179.3(4) . . . . ?
C3 C4 C9 N1 0.8(5) . . . . ?
C3 C4 C9 C8 -178.2(3) . . . . ?
C4 C5 C6 C7 -2.1(6) . . . . ?
C5 C4 C9 N1 -179.7(3) . . . . ?
C5 C4 C9 C8 1.3(5) . . . . ?
C5 C6 C7 C8 0.2(6) . . . . ?
C6 C7 C8 N2 -176.2(3) . . . . ?
C6 C7 C8 C9 2.3(5) . . . . ?
C7 C8 C9 N1 178.0(3) . . . . ?
C7 C8 C9 C4 -3.0(5) . . . . ?
C8 N2 C10 O1 -4.6(5) . . . . ?
C8 N2 C10 C11 172.6(3) . . . . ?
C9 N1 C1 C2 1.4(5) . . . . ?
C9 C4 C5 Cl1 -178.6(2) . . . . ?
C9 C4 C5 C6 1.3(5) . . . . ?
C10 N2 C8 C7 9.0(5) . . . . ?
C10 N2 C8 C9 -169.6(3) . . . . ?
C10 C11 C13 Pd1 -31.2(3) . . . . ?
C10 C11 C14 C15 9.5(4) . . . . ?
C10 C11 C14 C19 -170.3(3) . . . . ?
C11 C14 C15 C16 179.2(4) . . . . ?
C11 C14 C19 C18 -179.6(4) . . . . ?
C12 C11 C13 Pd1 -150.7(3) . . . . ?
C12 C11 C14 C15 127.6(4) . . . . ?
C12 C11 C14 C19 -52.3(4) . . . . ?
C13 C11 C14 C15 -111.4(4) . . . . ?
C13 C11 C14 C19 68.8(4) . . . . ?
C14 C11 C13 Pd1 88.8(3) . . . . ?
C14 C15 C16 C17 0.2(7) . . . . ?
C15 C14 C19 C18 0.5(6) . . . . ?
C15 C16 C17 C18 1.1(8) . . . . ?
C16 C17 C18 C19 -1.6(9) . . . . ?
C17 C18 C19 C14 0.7(8) . . . . ?
C19 C14 C15 C16 -1.0(6) . . . . ?
C20 P1 C24 C25 61.1(3) . . . . ?
C20 P1 C28 C29 -177.3(4) . . . . ?
C20 C21 C22 C23 62.5(6) . . . . ?
C24 P1 C20 C21 46.3(4) . . . . ?
C24 P1 C28 C29 75.5(4) . . . . ?
C24 C25 C26 C27 64.5(8) . . . . ?
C24 C25 C26A C27A 175.7(16) . . . . ?
C28 P1 C20 C21 -65.0(4) . . . . ?
C28 P1 C24 C25 169.0(3) . . . . ?
C28 C29 C30 C31 -178.0(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_20191129ZH_NLG_JC_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2192358'
loop_
_audit_author_name
_audit_author_address
'Chao Jiang'
;Nanjing University of Science and Technology
China
;
_audit_update_record             
;
2022-07-25 deposited with the CCDC.	2022-11-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        'C(sp2)-H Insertion Palladium Complexe'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C64 H86 Cl7 N6 O6 P2 Pd2'
_chemical_formula_weight         1558.27

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.0375 3.1039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3281 0.5435 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2543 0.3332 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   10.4357(2)
_cell_length_b                   18.1956(4)
_cell_length_c                   36.8424(7)
_cell_angle_alpha                90
_cell_angle_beta                 91.6550(10)
_cell_angle_gamma                90
_cell_volume                     6992.9(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    190(2)
_cell_measurement_reflns_used    9968
_cell_measurement_theta_min      2.36
_cell_measurement_theta_max      53.66

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.480
_exptl_crystal_F_000             3204
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    5.017
_shelx_estimated_absorpt_T_min   0.584
_shelx_estimated_absorpt_T_max   0.690
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      190(2)
_diffrn_radiation_wavelength     1.34139
_diffrn_radiation_type           GaK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            63633
_diffrn_reflns_av_unetI/netI     0.0750
_diffrn_reflns_av_R_equivalents  0.0880
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_theta_min         2.087
_diffrn_reflns_theta_max         53.939
_diffrn_reflns_theta_full        53.594
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             12801
_reflns_number_gt                8658
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0823P)²+23.2634P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12801
_refine_ls_number_parameters     794
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1084
_refine_ls_R_factor_gt           0.0668
_refine_ls_wR_factor_ref         0.1854
_refine_ls_wR_factor_gt          0.1605
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.3230(7) 0.3022(4) 0.64997(18) 0.0373(16) Uani 1 1 d . . . . .
H1 H 0.245955 0.290477 0.636864 0.045 Uiso 1 1 calc R U . . .
C2 C 0.3134(7) 0.3271(4) 0.6852(2) 0.0429(18) Uani 1 1 d . . . . .
H2 H 0.232348 0.329280 0.696234 0.051 Uiso 1 1 calc R U . . .
C3 C 0.4219(7) 0.3487(4) 0.70407(18) 0.0350(16) Uani 1 1 d . . . . .
H3 H 0.417111 0.367330 0.728073 0.042 Uiso 1 1 calc R U . . .
C4 C 0.5406(6) 0.3427(3) 0.68721(17) 0.0314(15) Uani 1 1 d . . . . .
C5 C 0.5430(6) 0.3129(3) 0.65168(17) 0.0297(14) Uani 1 1 d . . . . .
C6 C 0.6613(6) 0.3032(3) 0.63315(18) 0.0314(15) Uani 1 1 d . . . . .
C7 C 0.7719(6) 0.3260(4) 0.65122(17) 0.0319(15) Uani 1 1 d . . . . .
C8 C 0.7723(7) 0.3559(4) 0.68661(19) 0.0372(16) Uani 1 1 d . . . . .
H8 H 0.850841 0.369263 0.698517 0.045 Uiso 1 1 calc R U . . .
C9 C 0.6593(7) 0.3653(4) 0.70346(17) 0.0346(16) Uani 1 1 d . . . . .
C10 C 0.7369(6) 0.2172(4) 0.58999(18) 0.0325(15) Uani 1 1 d . . . . .
C11 C 0.7147(6) 0.1801(4) 0.55243(17) 0.0328(15) Uani 1 1 d . . . . .
C12 C 0.8448(6) 0.1476(4) 0.5422(2) 0.0430(18) Uani 1 1 d . . . . .
H12A H 0.834824 0.120220 0.519386 0.065 Uiso 1 1 calc R U . . .
H12B H 0.875774 0.114497 0.561487 0.065 Uiso 1 1 calc R U . . .
H12C H 0.906680 0.187517 0.539163 0.065 Uiso 1 1 calc R U . . .
C13 C 0.6239(7) 0.1145(4) 0.5577(2) 0.0420(18) Uani 1 1 d . . . . .
H13A H 0.542203 0.132169 0.566806 0.063 Uiso 1 1 calc R U . . .
H13B H 0.662932 0.080007 0.575190 0.063 Uiso 1 1 calc R U . . .
H13C H 0.608812 0.089519 0.534375 0.063 Uiso 1 1 calc R U . . .
C14 C 0.6590(6) 0.2324(4) 0.52335(18) 0.0352(16) Uani 1 1 d . . . . .
C15 C 0.7237(7) 0.2472(4) 0.49152(19) 0.0433(18) Uani 1 1 d . . . . .
H15 H 0.803903 0.223984 0.487883 0.052 Uiso 1 1 calc R U . . .
C16 C 0.6754(8) 0.2944(4) 0.46515(19) 0.0454(19) Uani 1 1 d . . . . .
H16 H 0.721098 0.302197 0.443559 0.055 Uiso 1 1 calc R U . . .
C17 C 0.5623(8) 0.3297(4) 0.4701(2) 0.0463(19) Uani 1 1 d . . . . .
H17 H 0.529270 0.362867 0.452213 0.056 Uiso 1 1 calc R U . . .
C18 C 0.4959(7) 0.3167(4) 0.50148(19) 0.0419(17) Uani 1 1 d . . . . .
H18 H 0.416305 0.340902 0.504668 0.050 Uiso 1 1 calc R U . . .
C19 C 0.5425(6) 0.2688(4) 0.52875(17) 0.0330(15) Uani 1 1 d . . . . .
C20 C 0.2840(7) 0.1749(4) 0.51333(19) 0.0415(17) Uani 1 1 d . . . . .
H20A H 0.318684 0.203033 0.492813 0.050 Uiso 1 1 calc R U . . .
H20B H 0.347442 0.136308 0.519871 0.050 Uiso 1 1 calc R U . . .
C21 C 0.1618(7) 0.1372(4) 0.49997(18) 0.0398(17) Uani 1 1 d . . . . .
H21A H 0.094352 0.174730 0.495703 0.048 Uiso 1 1 calc R U . . .
H21B H 0.132252 0.103382 0.519029 0.048 Uiso 1 1 calc R U . . .
C22 C 0.1800(7) 0.0941(4) 0.46512(19) 0.0435(18) Uani 1 1 d . . . . .
H22A H 0.207607 0.128050 0.445848 0.052 Uiso 1 1 calc R U . . .
H22B H 0.248641 0.057196 0.469182 0.052 Uiso 1 1 calc R U . . .
C23 C 0.0582(8) 0.0555(4) 0.4526(2) 0.055(2) Uani 1 1 d . . . . .
H23A H 0.032649 0.020305 0.471125 0.082 Uiso 1 1 calc R U . . .
H23B H 0.073144 0.029442 0.429803 0.082 Uiso 1 1 calc R U . . .
H23C H -0.010089 0.091886 0.448625 0.082 Uiso 1 1 calc R U . . .
C24 C 0.1655(7) 0.3089(4) 0.5358(2) 0.0423(17) Uani 1 1 d . . . . .
H24A H 0.183461 0.318450 0.510007 0.051 Uiso 1 1 calc R U . . .
H24B H 0.076414 0.290517 0.536857 0.051 Uiso 1 1 calc R U . . .
C25 C 0.1742(8) 0.3817(4) 0.5565(2) 0.0479(19) Uani 1 1 d . . . . .
H25A H 0.157565 0.372415 0.582378 0.057 Uiso 1 1 calc R U . . .
H25B H 0.262509 0.401065 0.554962 0.057 Uiso 1 1 calc R U . . .
C26 C 0.0817(9) 0.4393(5) 0.5424(3) 0.067(3) Uani 1 1 d . . . . .
H26A H 0.091805 0.444699 0.515908 0.081 Uiso 1 1 calc R U . . .
H26B H -0.006902 0.422182 0.546374 0.081 Uiso 1 1 calc R U . . .
C27 C 0.0996(12) 0.5128(6) 0.5600(3) 0.097(4) Uani 1 1 d . . . . .
H27A H 0.071862 0.510398 0.585157 0.146 Uiso 1 1 calc R U . . .
H27B H 0.048252 0.549550 0.546646 0.146 Uiso 1 1 calc R U . . .
H27C H 0.190285 0.526623 0.559699 0.146 Uiso 1 1 calc R U . . .
C28 C 0.1764(7) 0.1854(4) 0.58415(19) 0.0437(18) Uani 1 1 d . . . . .
H28A H 0.140235 0.219543 0.602099 0.052 Uiso 1 1 calc R U . . .
H28B H 0.103940 0.161720 0.570709 0.052 Uiso 1 1 calc R U . . .
C29 C 0.2547(8) 0.1268(4) 0.6040(2) 0.052(2) Uani 1 1 d . . . . .
H29A H 0.307152 0.100841 0.586087 0.062 Uiso 1 1 calc R U . . .
H29B H 0.314530 0.151567 0.621421 0.062 Uiso 1 1 calc R U . . .
C30 C 0.1797(11) 0.0707(6) 0.6244(3) 0.088(3) Uani 1 1 d . . . . .
H30A H 0.122400 0.044033 0.606974 0.106 Uiso 1 1 calc R U . . .
H30B H 0.239864 0.034492 0.635430 0.106 Uiso 1 1 calc R U . . .
C31 C 0.1055(12) 0.1013(7) 0.6517(3) 0.099(4) Uani 1 1 d . . . . .
H31A H 0.161595 0.127320 0.669251 0.149 Uiso 1 1 calc R U . . .
H31B H 0.059672 0.062144 0.664186 0.149 Uiso 1 1 calc R U . . .
H31C H 0.043491 0.135968 0.640892 0.149 Uiso 1 1 calc R U . . .
C32 C 1.1190(11) 0.0121(5) 0.8409(3) 0.092(4) Uani 1 1 d . . . . .
H32A H 1.028484 -0.002258 0.840008 0.139 Uiso 1 1 calc R U . . .
H32B H 1.169301 -0.025254 0.854129 0.139 Uiso 1 1 calc R U . . .
H32C H 1.149958 0.016573 0.816155 0.139 Uiso 1 1 calc R U . . .
C33 C 1.1331(8) 0.0841(4) 0.8599(2) 0.056(2) Uani 1 1 d . . . . .
H33A H 1.223781 0.099813 0.859009 0.068 Uiso 1 1 calc R U . . .
H33B H 1.112213 0.077393 0.885692 0.068 Uiso 1 1 calc R U . . .
C34 C 1.0503(7) 0.1435(4) 0.8441(2) 0.0461(19) Uani 1 1 d . . . . .
H34A H 0.960282 0.126178 0.843342 0.055 Uiso 1 1 calc R U . . .
H34B H 1.075383 0.152387 0.818774 0.055 Uiso 1 1 calc R U . . .
C35 C 1.0570(7) 0.2150(4) 0.86450(19) 0.0400(17) Uani 1 1 d . . . . .
H35A H 1.146556 0.232862 0.864546 0.048 Uiso 1 1 calc R U . . .
H35B H 1.034996 0.205501 0.890038 0.048 Uiso 1 1 calc R U . . .
C36 C 1.1755(11) 0.4599(7) 0.7694(3) 0.099(4) Uani 1 1 d . . . . .
H36A H 1.173217 0.496825 0.788736 0.149 Uiso 1 1 calc R U . . .
H36B H 1.204621 0.482770 0.747046 0.149 Uiso 1 1 calc R U . . .
H36C H 1.234747 0.420368 0.776691 0.149 Uiso 1 1 calc R U . . .
C37 C 1.0520(10) 0.4306(7) 0.7634(3) 0.101(4) Uani 1 1 d . . . . .
H37A H 1.058575 0.391913 0.744631 0.121 Uiso 1 1 calc R U . . .
H37B H 0.997743 0.470150 0.752771 0.121 Uiso 1 1 calc R U . . .
C38 C 0.9806(8) 0.3979(5) 0.7947(2) 0.063(2) Uani 1 1 d . . . . .
H38A H 0.897531 0.378363 0.785243 0.076 Uiso 1 1 calc R U . . .
H38B H 0.961865 0.437513 0.812145 0.076 Uiso 1 1 calc R U . . .
C39 C 1.0522(7) 0.3367(4) 0.81474(19) 0.0421(18) Uani 1 1 d . . . . .
H39A H 1.127038 0.357946 0.828086 0.050 Uiso 1 1 calc R U . . .
H39B H 1.084753 0.301295 0.796788 0.050 Uiso 1 1 calc R U . . .
C40 C 1.1694(8) 0.4514(5) 0.9534(2) 0.058(2) Uani 1 1 d . . . . .
H40A H 1.222887 0.408669 0.959502 0.087 Uiso 1 1 calc R U . . .
H40B H 1.150729 0.478521 0.975622 0.087 Uiso 1 1 calc R U . . .
H40C H 1.214949 0.483568 0.936778 0.087 Uiso 1 1 calc R U . . .
C41 C 1.0466(8) 0.4263(5) 0.9356(3) 0.064(3) Uani 1 1 d . . . . .
H41A H 0.995473 0.469942 0.928274 0.077 Uiso 1 1 calc R U . . .
H41B H 0.996969 0.398431 0.953475 0.077 Uiso 1 1 calc R U . . .
C42 C 1.0645(7) 0.3783(4) 0.90240(19) 0.0418(18) Uani 1 1 d . . . . .
H42A H 1.112185 0.406631 0.884257 0.050 Uiso 1 1 calc R U . . .
H42B H 1.117654 0.335352 0.909580 0.050 Uiso 1 1 calc R U . . .
C43 C 0.9410(7) 0.3509(4) 0.8847(2) 0.0458(19) Uani 1 1 d . . . . .
H43A H 0.891369 0.394234 0.876118 0.055 Uiso 1 1 calc R U . . .
H43B H 0.890518 0.326685 0.903646 0.055 Uiso 1 1 calc R U . . .
C44 C 0.6857(6) 0.2477(4) 0.87140(18) 0.0353(16) Uani 1 1 d . . . . .
H44 H 0.736395 0.290482 0.881052 0.042 Uiso 1 1 calc R U . . .
C45 C 0.7352(7) 0.1986(4) 0.89764(19) 0.0423(18) Uani 1 1 d . . . . .
H45 H 0.816714 0.176860 0.894208 0.051 Uiso 1 1 calc R U . . .
C46 C 0.6685(8) 0.1810(4) 0.92835(19) 0.0460(19) Uani 1 1 d . . . . .
H46 H 0.702519 0.146825 0.945559 0.055 Uiso 1 1 calc R U . . .
C47 C 0.5506(8) 0.2143(4) 0.9335(2) 0.0464(19) Uani 1 1 d . . . . .
H47 H 0.504418 0.203551 0.954714 0.056 Uiso 1 1 calc R U . . .
C48 C 0.5000(7) 0.2630(4) 0.90816(19) 0.0410(17) Uani 1 1 d . . . . .
H48 H 0.418381 0.284342 0.912008 0.049 Uiso 1 1 calc R U . . .
C49 C 0.5659(6) 0.2816(4) 0.87698(18) 0.0360(16) Uani 1 1 d . . . . .
C50 C 0.5091(7) 0.3350(4) 0.84901(19) 0.0388(17) Uani 1 1 d . . . . .
C51 C 0.5995(7) 0.4014(4) 0.8430(2) 0.0449(18) Uani 1 1 d . . . . .
H51A H 0.608715 0.429720 0.865522 0.067 Uiso 1 1 calc R U . . .
H51B H 0.563153 0.432800 0.823700 0.067 Uiso 1 1 calc R U . . .
H51C H 0.683799 0.383463 0.835922 0.067 Uiso 1 1 calc R U . . .
C52 C 0.3803(7) 0.3656(4) 0.8606(2) 0.0462(19) Uani 1 1 d . . . . .
H52A H 0.318333 0.325407 0.862313 0.069 Uiso 1 1 calc R U . . .
H52B H 0.348960 0.401563 0.842639 0.069 Uiso 1 1 calc R U . . .
H52C H 0.390996 0.389575 0.884337 0.069 Uiso 1 1 calc R U . . .
C53 C 0.4857(7) 0.2970(4) 0.81142(19) 0.0370(16) Uani 1 1 d . . . . .
C54 C 0.5640(6) 0.2123(4) 0.76833(18) 0.0341(15) Uani 1 1 d . . . . .
C55 C 0.4542(6) 0.1876(4) 0.75059(18) 0.0334(15) Uani 1 1 d . . . . .
C56 C 0.4526(7) 0.1557(4) 0.71591(19) 0.0398(17) Uani 1 1 d . . . . .
H56 H 0.373886 0.140505 0.704709 0.048 Uiso 1 1 calc R U . . .
C57 C 0.5653(7) 0.1467(4) 0.69833(18) 0.0370(16) Uani 1 1 d . . . . .
C58 C 0.6837(6) 0.1694(4) 0.71463(17) 0.0334(16) Uani 1 1 d . . . . .
C59 C 0.6799(6) 0.2027(4) 0.74944(17) 0.0335(15) Uani 1 1 d . . . . .
C60 C 0.9007(7) 0.2154(4) 0.75080(19) 0.0413(17) Uani 1 1 d . . . . .
H60 H 0.977140 0.230419 0.763334 0.050 Uiso 1 1 calc R U . . .
C61 C 0.9113(7) 0.1846(4) 0.7166(2) 0.0453(19) Uani 1 1 d . . . . .
H61 H 0.992961 0.179481 0.706136 0.054 Uiso 1 1 calc R U . . .
C62 C 0.8037(7) 0.1618(4) 0.69803(19) 0.0412(18) Uani 1 1 d . . . . .
H62 H 0.809015 0.141243 0.674426 0.049 Uiso 1 1 calc R U . . .
C63 C 0.9290(11) 0.5685(5) 0.6614(3) 0.086(3) Uani 1 1 d . . . . .
H63A H 0.898145 0.575153 0.635898 0.103 Uiso 1 1 calc R U . . .
H63B H 0.975001 0.613863 0.668896 0.103 Uiso 1 1 calc R U . . .
C64 C 0.6687(11) 0.4468(6) 0.5603(3) 0.083(3) Uani 1 1 d . . . . .
H64 H 0.694790 0.393898 0.559990 0.100 Uiso 1 1 calc R U . . .
Cl1 Cl 0.65970(18) 0.40572(11) 0.74624(5) 0.0483(5) Uani 1 1 d . . . . .
Cl2 Cl 0.56388(19) 0.10519(11) 0.65597(5) 0.0501(5) Uani 1 1 d . . . . .
Cl3 Cl 1.0339(3) 0.49536(17) 0.66359(9) 0.1000(10) Uani 1 1 d . . . . .
Cl4 Cl 0.7981(3) 0.55621(14) 0.68880(9) 0.0930(9) Uani 1 1 d . . . . .
Cl5 Cl 0.6932(6) 0.4922(2) 0.60195(12) 0.184(2) Uani 1 1 d . . . . .
Cl6 Cl 0.5046(7) 0.4634(3) 0.5683(2) 0.272(4) Uani 1 1 d . . . . .
Cl7 Cl 0.6998(5) 0.4937(2) 0.52375(10) 0.1595(19) Uani 1 1 d . . . . .
N1 N 0.6514(5) 0.2712(3) 0.59863(14) 0.0329(13) Uani 1 1 d . . . . .
N2 N 0.8982(6) 0.3246(3) 0.63453(17) 0.0406(14) Uani 1 1 d . . . . .
N3 N 0.4330(5) 0.2935(3) 0.63328(14) 0.0307(12) Uani 1 1 d . . . . .
N4 N 0.7920(5) 0.2250(3) 0.76683(15) 0.0368(13) Uani 1 1 d . . . . .
N5 N 0.5735(5) 0.2453(3) 0.80191(15) 0.0337(13) Uani 1 1 d . . . . .
N6 N 0.3287(6) 0.1866(3) 0.76781(18) 0.0452(15) Uani 1 1 d . . . . .
O1 O 0.8238(4) 0.1959(3) 0.61021(13) 0.0420(12) Uani 1 1 d . . . . .
O2 O 0.9030(5) 0.3420(3) 0.60239(14) 0.0503(13) Uani 1 1 d . . . . .
O3 O 0.9925(5) 0.3099(3) 0.65396(14) 0.0495(13) Uani 1 1 d . . . . .
O4 O 0.3955(5) 0.3168(3) 0.79193(12) 0.0431(12) Uani 1 1 d . . . . .
O5 O 0.3246(5) 0.1709(3) 0.79971(15) 0.0569(15) Uani 1 1 d . . . . .
O6 O 0.2325(5) 0.1981(3) 0.74823(15) 0.0581(15) Uani 1 1 d . . . . .
P1 P 0.27244(17) 0.23759(11) 0.55227(5) 0.0361(4) Uani 1 1 d . . . . .
P2 P 0.95318(17) 0.28733(11) 0.84679(5) 0.0372(4) Uani 1 1 d . . . . .
Pd1 Pd 0.46696(5) 0.26810(3) 0.57736(2) 0.03079(15) Uani 1 1 d . . . . .
Pd2 Pd 0.75985(5) 0.25280(3) 0.82263(2) 0.03404(16) 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 N3 1.328(8) . ?
C1 C2 1.381(10) . ?
C1 H1 0.9500 . ?
C2 C3 1.369(10) . ?
C2 H2 0.9500 . ?
C3 C4 1.406(9) . ?
C3 H3 0.9500 . ?
C4 C5 1.418(9) . ?
C4 C9 1.421(9) . ?
C5 N3 1.362(8) . ?
C5 C6 1.439(9) . ?
C6 C7 1.379(9) . ?
C6 N1 1.400(8) . ?
C7 C8 1.412(9) . ?
C7 N2 1.471(8) . ?
C8 C9 1.359(9) . ?
C8 H8 0.9500 . ?
C9 Cl1 1.739(7) . ?
C10 O1 1.220(8) . ?
C10 N1 1.371(8) . ?
C10 C11 1.551(9) . ?
C11 C12 1.537(9) . ?
C11 C14 1.535(9) . ?
C11 C13 1.539(10) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.396(9) . ?
C14 C19 1.404(9) . ?
C15 C16 1.381(10) . ?
C15 H15 0.9500 . ?
C16 C17 1.360(11) . ?
C16 H16 0.9500 . ?
C17 C18 1.386(10) . ?
C17 H17 0.9500 . ?
C18 C19 1.406(10) . ?
C18 H18 0.9500 . ?
C19 Pd1 1.977(6) . ?
C20 C21 1.517(9) . ?
C20 P1 1.840(7) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.521(9) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.513(10) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.528(10) . ?
C24 P1 1.805(7) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.506(11) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.496(14) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.518(10) . ?
C28 P1 1.832(7) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.501(12) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.405(14) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.488(12) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.491(11) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.503(10) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 P2 1.814(7) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.406(14) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.512(13) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.522(10) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 P2 1.827(7) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C41 1.495(11) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.517(10) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.511(10) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 P2 1.822(7) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C45 1.404(10) . ?
C44 C49 1.414(9) . ?
C44 Pd2 1.979(7) . ?
C44 H44 1.0000 . ?
C45 C46 1.383(10) . ?
C45 H45 0.9500 . ?
C46 C47 1.389(11) . ?
C46 H46 0.9500 . ?
C47 C48 1.381(11) . ?
C47 H47 0.9500 . ?
C48 C49 1.398(9) . ?
C48 H48 0.9500 . ?
C49 C50 1.524(10) . ?
C50 C52 1.528(9) . ?
C50 C51 1.552(10) . ?
C50 C53 1.561(10) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 O4 1.222(8) . ?
C53 N5 1.366(9) . ?
C54 N5 1.375(8) . ?
C54 C55 1.378(9) . ?
C54 C59 1.423(9) . ?
C55 C56 1.403(9) . ?
C55 N6 1.471(9) . ?
C56 C57 1.368(10) . ?
C56 H56 0.9500 . ?
C57 C58 1.420(9) . ?
C57 Cl2 1.733(7) . ?
C58 C62 1.416(9) . ?
C58 C59 1.420(9) . ?
C59 N4 1.379(8) . ?
C60 N4 1.306(9) . ?
C60 C61 1.387(10) . ?
C60 H60 0.9500 . ?
C61 C62 1.362(10) . ?
C61 H61 0.9500 . ?
C62 H62 0.9500 . ?
C63 Cl3 1.724(10) . ?
C63 Cl4 1.738(11) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 Cl7 1.636(11) . ?
C64 Cl5 1.755(11) . ?
C64 Cl6 1.771(13) . ?
C64 H64 1.0000 . ?
N1 Pd1 2.058(5) . ?
N2 O2 1.228(7) . ?
N2 O3 1.230(7) . ?
N3 Pd1 2.151(5) . ?
N4 Pd2 2.153(6) . ?
N5 Pd2 2.073(5) . ?
N6 O5 1.211(8) . ?
N6 O6 1.237(8) . ?
P1 Pd1 2.2750(18) . ?
P2 Pd2 2.2703(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
N3 C1 C2 124.1(7) . . ?
N3 C1 H1 117.9 . . ?
C2 C1 H1 117.9 . . ?
C3 C2 C1 119.4(7) . . ?
C3 C2 H2 120.3 . . ?
C1 C2 H2 120.3 . . ?
C2 C3 C4 118.7(6) . . ?
C2 C3 H3 120.7 . . ?
C4 C3 H3 120.7 . . ?
C3 C4 C5 118.5(6) . . ?
C3 C4 C9 124.1(6) . . ?
C5 C4 C9 117.5(6) . . ?
N3 C5 C4 121.4(6) . . ?
N3 C5 C6 117.0(6) . . ?
C4 C5 C6 121.6(6) . . ?
C7 C6 N1 127.1(6) . . ?
C7 C6 C5 116.8(6) . . ?
N1 C6 C5 116.1(6) . . ?
C6 C7 C8 122.8(6) . . ?
C6 C7 N2 122.7(6) . . ?
C8 C7 N2 114.4(6) . . ?
C9 C8 C7 119.4(6) . . ?
C9 C8 H8 120.3 . . ?
C7 C8 H8 120.3 . . ?
C8 C9 C4 121.9(6) . . ?
C8 C9 Cl1 119.2(5) . . ?
C4 C9 Cl1 118.9(5) . . ?
O1 C10 N1 124.3(6) . . ?
O1 C10 C11 119.7(6) . . ?
N1 C10 C11 115.9(6) . . ?
C12 C11 C14 112.7(6) . . ?
C12 C11 C13 106.5(6) . . ?
C14 C11 C13 110.3(5) . . ?
C12 C11 C10 106.0(5) . . ?
C14 C11 C10 113.4(5) . . ?
C13 C11 C10 107.6(5) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 C19 118.0(7) . . ?
C15 C14 C11 121.5(6) . . ?
C19 C14 C11 120.4(6) . . ?
C16 C15 C14 122.3(7) . . ?
C16 C15 H15 118.8 . . ?
C14 C15 H15 118.8 . . ?
C17 C16 C15 120.0(7) . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C16 C17 C18 119.2(7) . . ?
C16 C17 H17 120.4 . . ?
C18 C17 H17 120.4 . . ?
C17 C18 C19 122.1(7) . . ?
C17 C18 H18 119.0 . . ?
C19 C18 H18 119.0 . . ?
C14 C19 C18 118.3(6) . . ?
C14 C19 Pd1 119.6(5) . . ?
C18 C19 Pd1 120.9(5) . . ?
C21 C20 P1 117.4(5) . . ?
C21 C20 H20A 108.0 . . ?
P1 C20 H20A 108.0 . . ?
C21 C20 H20B 108.0 . . ?
P1 C20 H20B 108.0 . . ?
H20A C20 H20B 107.2 . . ?
C20 C21 C22 112.5(6) . . ?
C20 C21 H21A 109.1 . . ?
C22 C21 H21A 109.1 . . ?
C20 C21 H21B 109.1 . . ?
C22 C21 H21B 109.1 . . ?
H21A C21 H21B 107.8 . . ?
C23 C22 C21 111.9(6) . . ?
C23 C22 H22A 109.2 . . ?
C21 C22 H22A 109.2 . . ?
C23 C22 H22B 109.2 . . ?
C21 C22 H22B 109.2 . . ?
H22A C22 H22B 107.9 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 P1 115.4(5) . . ?
C25 C24 H24A 108.4 . . ?
P1 C24 H24A 108.4 . . ?
C25 C24 H24B 108.4 . . ?
P1 C24 H24B 108.4 . . ?
H24A C24 H24B 107.5 . . ?
C26 C25 C24 113.8(7) . . ?
C26 C25 H25A 108.8 . . ?
C24 C25 H25A 108.8 . . ?
C26 C25 H25B 108.8 . . ?
C24 C25 H25B 108.8 . . ?
H25A C25 H25B 107.7 . . ?
C27 C26 C25 113.7(9) . . ?
C27 C26 H26A 108.8 . . ?
C25 C26 H26A 108.8 . . ?
C27 C26 H26B 108.8 . . ?
C25 C26 H26B 108.8 . . ?
H26A C26 H26B 107.7 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 P1 112.1(5) . . ?
C29 C28 H28A 109.2 . . ?
P1 C28 H28A 109.2 . . ?
C29 C28 H28B 109.2 . . ?
P1 C28 H28B 109.2 . . ?
H28A C28 H28B 107.9 . . ?
C30 C29 C28 115.9(7) . . ?
C30 C29 H29A 108.3 . . ?
C28 C29 H29A 108.3 . . ?
C30 C29 H29B 108.3 . . ?
C28 C29 H29B 108.3 . . ?
H29A C29 H29B 107.4 . . ?
C31 C30 C29 113.2(10) . . ?
C31 C30 H30A 108.9 . . ?
C29 C30 H30A 108.9 . . ?
C31 C30 H30B 108.9 . . ?
C29 C30 H30B 108.9 . . ?
H30A C30 H30B 107.7 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C33 C32 H32A 109.5 . . ?
C33 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C33 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C32 C33 C34 114.0(8) . . ?
C32 C33 H33A 108.8 . . ?
C34 C33 H33A 108.8 . . ?
C32 C33 H33B 108.8 . . ?
C34 C33 H33B 108.8 . . ?
H33A C33 H33B 107.7 . . ?
C33 C34 C35 114.5(7) . . ?
C33 C34 H34A 108.6 . . ?
C35 C34 H34A 108.6 . . ?
C33 C34 H34B 108.6 . . ?
C35 C34 H34B 108.6 . . ?
H34A C34 H34B 107.6 . . ?
C34 C35 P2 115.5(5) . . ?
C34 C35 H35A 108.4 . . ?
P2 C35 H35A 108.4 . . ?
C34 C35 H35B 108.4 . . ?
P2 C35 H35B 108.4 . . ?
H35A C35 H35B 107.5 . . ?
C37 C36 H36A 109.5 . . ?
C37 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C37 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C36 C37 C38 119.9(10) . . ?
C36 C37 H37A 107.3 . . ?
C38 C37 H37A 107.3 . . ?
C36 C37 H37B 107.3 . . ?
C38 C37 H37B 107.3 . . ?
H37A C37 H37B 106.9 . . ?
C37 C38 C39 114.3(7) . . ?
C37 C38 H38A 108.7 . . ?
C39 C38 H38A 108.7 . . ?
C37 C38 H38B 108.7 . . ?
C39 C38 H38B 108.7 . . ?
H38A C38 H38B 107.6 . . ?
C38 C39 P2 113.3(5) . . ?
C38 C39 H39A 108.9 . . ?
P2 C39 H39A 108.9 . . ?
C38 C39 H39B 108.9 . . ?
P2 C39 H39B 108.9 . . ?
H39A C39 H39B 107.7 . . ?
C41 C40 H40A 109.5 . . ?
C41 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C41 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C40 C41 C42 114.0(7) . . ?
C40 C41 H41A 108.8 . . ?
C42 C41 H41A 108.8 . . ?
C40 C41 H41B 108.8 . . ?
C42 C41 H41B 108.8 . . ?
H41A C41 H41B 107.6 . . ?
C43 C42 C41 114.4(6) . . ?
C43 C42 H42A 108.7 . . ?
C41 C42 H42A 108.7 . . ?
C43 C42 H42B 108.7 . . ?
C41 C42 H42B 108.7 . . ?
H42A C42 H42B 107.6 . . ?
C42 C43 P2 117.6(5) . . ?
C42 C43 H43A 107.9 . . ?
P2 C43 H43A 107.9 . . ?
C42 C43 H43B 107.9 . . ?
P2 C43 H43B 107.9 . . ?
H43A C43 H43B 107.2 . . ?
C45 C44 C49 119.1(6) . . ?
C45 C44 Pd2 120.6(5) . . ?
C49 C44 Pd2 118.8(5) . . ?
C45 C44 H44 94.0 . . ?
C49 C44 H44 94.0 . . ?
Pd2 C44 H44 94.0 . . ?
C46 C45 C44 121.8(7) . . ?
C46 C45 H45 119.1 . . ?
C44 C45 H45 119.1 . . ?
C45 C46 C47 118.7(7) . . ?
C45 C46 H46 120.7 . . ?
C47 C46 H46 120.7 . . ?
C48 C47 C46 120.7(7) . . ?
C48 C47 H47 119.7 . . ?
C46 C47 H47 119.7 . . ?
C47 C48 C49 121.5(7) . . ?
C47 C48 H48 119.2 . . ?
C49 C48 H48 119.2 . . ?
C48 C49 C44 118.2(6) . . ?
C48 C49 C50 121.3(6) . . ?
C44 C49 C50 120.5(6) . . ?
C49 C50 C52 111.8(6) . . ?
C49 C50 C51 111.5(6) . . ?
C52 C50 C51 107.5(6) . . ?
C49 C50 C53 111.4(6) . . ?
C52 C50 C53 107.1(6) . . ?
C51 C50 C53 107.4(6) . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C50 C52 H52A 109.5 . . ?
C50 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C50 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
O4 C53 N5 124.3(6) . . ?
O4 C53 C50 119.2(6) . . ?
N5 C53 C50 116.3(6) . . ?
N5 C54 C55 127.3(6) . . ?
N5 C54 C59 116.9(6) . . ?
C55 C54 C59 115.8(6) . . ?
C54 C55 C56 123.7(6) . . ?
C54 C55 N6 122.5(6) . . ?
C56 C55 N6 113.6(6) . . ?
C57 C56 C55 119.6(7) . . ?
C57 C56 H56 120.2 . . ?
C55 C56 H56 120.2 . . ?
C56 C57 C58 120.9(6) . . ?
C56 C57 Cl2 119.6(6) . . ?
C58 C57 Cl2 119.5(5) . . ?
C62 C58 C59 118.7(6) . . ?
C62 C58 C57 124.0(6) . . ?
C59 C58 C57 117.3(6) . . ?
N4 C59 C58 120.0(6) . . ?
N4 C59 C54 117.3(6) . . ?
C58 C59 C54 122.7(6) . . ?
N4 C60 C61 123.9(7) . . ?
N4 C60 H60 118.0 . . ?
C61 C60 H60 118.0 . . ?
C62 C61 C60 119.5(7) . . ?
C62 C61 H61 120.2 . . ?
C60 C61 H61 120.2 . . ?
C61 C62 C58 118.7(6) . . ?
C61 C62 H62 120.6 . . ?
C58 C62 H62 120.6 . . ?
Cl3 C63 Cl4 112.4(6) . . ?
Cl3 C63 H63A 109.1 . . ?
Cl4 C63 H63A 109.1 . . ?
Cl3 C63 H63B 109.1 . . ?
Cl4 C63 H63B 109.1 . . ?
H63A C63 H63B 107.9 . . ?
Cl7 C64 Cl5 116.5(6) . . ?
Cl7 C64 Cl6 105.3(7) . . ?
Cl5 C64 Cl6 83.8(6) . . ?
Cl7 C64 H64 115.6 . . ?
Cl5 C64 H64 115.6 . . ?
Cl6 C64 H64 115.6 . . ?
C10 N1 C6 118.5(6) . . ?
C10 N1 Pd1 120.0(4) . . ?
C6 N1 Pd1 113.6(4) . . ?
O2 N2 O3 124.3(6) . . ?
O2 N2 C7 117.4(6) . . ?
O3 N2 C7 118.2(6) . . ?
C1 N3 C5 117.8(6) . . ?
C1 N3 Pd1 129.6(5) . . ?
C5 N3 Pd1 111.9(4) . . ?
C60 N4 C59 119.2(6) . . ?
C60 N4 Pd2 128.7(5) . . ?
C59 N4 Pd2 111.1(4) . . ?
C53 N5 C54 119.9(6) . . ?
C53 N5 Pd2 119.3(4) . . ?
C54 N5 Pd2 113.7(4) . . ?
O5 N6 O6 123.7(6) . . ?
O5 N6 C55 118.6(6) . . ?
O6 N6 C55 117.6(6) . . ?
C24 P1 C28 104.1(4) . . ?
C24 P1 C20 103.8(3) . . ?
C28 P1 C20 103.2(3) . . ?
C24 P1 Pd1 119.8(3) . . ?
C28 P1 Pd1 111.4(2) . . ?
C20 P1 Pd1 113.0(2) . . ?
C35 P2 C43 103.8(3) . . ?
C35 P2 C39 104.2(3) . . ?
C43 P2 C39 103.7(4) . . ?
C35 P2 Pd2 117.0(3) . . ?
C43 P2 Pd2 113.3(2) . . ?
C39 P2 Pd2 113.3(3) . . ?
C19 Pd1 N1 87.2(2) . . ?
C19 Pd1 N3 161.3(2) . . ?
N1 Pd1 N3 78.9(2) . . ?
C19 Pd1 P1 90.4(2) . . ?
N1 Pd1 P1 167.20(16) . . ?
N3 Pd1 P1 105.80(15) . . ?
C44 Pd2 N5 86.8(2) . . ?
C44 Pd2 N4 158.8(2) . . ?
N5 Pd2 N4 78.7(2) . . ?
C44 Pd2 P2 91.3(2) . . ?
N5 Pd2 P2 167.50(16) . . ?
N4 Pd2 P2 106.15(16) . . ?

_refine_diff_density_max         2.290
_refine_diff_density_min         -1.429
_refine_diff_density_rms         0.120

