#------------------------------------------------------------------------------
#$Date: 2026-02-13 00:02:10 +0100 (Fri 13 de Feb de 2026) $
#$Revision: 304311 $
#$URL: svn://www.crystallography.net/cod/cif/7/72/00/7720052.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7720052
loop_
_publ_author_name
'Fortuna, Payton A.'
'Kelley, Leslie S. G.'
'Sun, Yipeng'
'Xu, Jiabin'
'Wang, Zhiqiang'
'Boyle, Paul D.'
'Sham, Tsun-Kong'
'Staroverov, Viktor N.'
'Blacquiere, Johanna M.'
_publ_section_title
;
 A change in ligand hapticity promotes Lewis base dissociation.
;
_journal_issue                   6
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2556
_journal_page_last               2563
_journal_paper_doi               10.1039/d5dt02402a
_journal_volume                  55
_journal_year                    2026
_chemical_formula_sum            'C29.5 H30 Cl2 N P Pd'
_chemical_formula_weight         606.81
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2025-09-12 deposited with the CCDC.	2026-01-12 downloaded from the CCDC.
;
_cell_angle_alpha                100.258(10)
_cell_angle_beta                 94.936(14)
_cell_angle_gamma                94.487(14)
_cell_formula_units_Z            4
_cell_length_a                   10.701(5)
_cell_length_b                   14.209(6)
_cell_length_c                   18.491(8)
_cell_measurement_reflns_used    9246
_cell_measurement_temperature    110
_cell_measurement_theta_max      32.06
_cell_measurement_theta_min      2.53
_cell_volume                     2744(2)
_computing_cell_refinement       SAINT
_computing_data_collection       Apex3
_computing_data_reduction        SAINT
_computing_molecular_graphics    Mercury
_computing_publication_material  cif2tables.py
_computing_structure_refinement  SHELXL
_computing_structure_solution    SHELXT
_diffrn_ambient_temperature      110
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            'Bruker Apex2'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker Kappa Axis Apex2'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0583
_diffrn_reflns_av_unetI/netI     0.0410
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            219806
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         36.351
_diffrn_reflns_theta_min         2.522
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.948
_exptl_absorpt_correction_T_max  0.9146
_exptl_absorpt_correction_T_min  0.807
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.469
_exptl_crystal_description       prism
_exptl_crystal_F_000             1236
_exptl_crystal_size_max          0.372
_exptl_crystal_size_mid          0.214
_exptl_crystal_size_min          0.094
_refine_diff_density_max         0.950
_refine_diff_density_min         -0.905
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     628
_refine_ls_number_reflns         26623
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0544
_refine_ls_R_factor_gt           0.0362
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0393P)²+0.9644P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0813
_refine_ls_wR_factor_ref         0.0880
_reflns_Friedel_coverage         0.000
_reflns_number_gt                20630
_reflns_number_total             26623
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt02402a3.cif
_cod_data_source_block           b23047
_cod_original_formula_sum        'C29.50 H30 Cl2 N P Pd'
_cod_database_code               7720052
_shelx_shelxl_version_number     2018/3
_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.
;
_shelx_estimated_absorpt_t_min   0.719
_shelx_estimated_absorpt_t_max   0.916
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
Pd1A Pd 0.57803(2) 0.27874(2) 1.04200(2) 0.01652(3) Uani 1 1 d . . . . .
Cl1A Cl 0.43336(4) 0.29250(3) 1.13380(2) 0.02127(7) Uani 1 1 d . . . . .
P1A P 0.70983(4) 0.25423(3) 0.95646(2) 0.01614(7) Uani 1 1 d . . . . .
N1A N 0.72678(13) 0.29432(10) 1.13803(7) 0.0197(2) Uani 1 1 d . . . . .
H1NA H 0.677242 0.296027 1.181626 0.024 Uiso 1 1 calc R U . . .
C1A C 0.82435(16) 0.37208(13) 1.16194(9) 0.0235(3) Uani 1 1 d . . . . .
H1A H 0.906253 0.355603 1.175679 0.028 Uiso 1 1 calc R U . . .
C2A C 0.80978(17) 0.46509(13) 1.16645(9) 0.0250(3) Uani 1 1 d . . . . .
C3A C 0.9192(2) 0.53808(15) 1.19680(11) 0.0352(4) Uani 1 1 d . . . . .
H3A1 H 0.994969 0.505208 1.204798 0.053 Uiso 1 1 calc R U . . .
H3A2 H 0.901061 0.575784 1.243825 0.053 Uiso 1 1 calc R U . . .
H3A3 H 0.933109 0.580933 1.161585 0.053 Uiso 1 1 calc R U . . .
C4A C 0.68970(18) 0.50410(13) 1.14389(11) 0.0296(4) Uani 1 1 d . . . . .
H4A1 H 0.627896 0.450999 1.119406 0.044 Uiso 1 1 calc R U . . .
H4A2 H 0.705805 0.548017 1.109733 0.044 Uiso 1 1 calc R U . . .
H4A3 H 0.656668 0.538855 1.187744 0.044 Uiso 1 1 calc R U . . .
C5A C 0.43501(15) 0.25610(15) 0.95906(10) 0.0276(3) Uani 1 1 d . . . . .
H5A1 H 0.410183 0.318055 0.949522 0.041 Uiso 1 1 calc R U . . .
H5A2 H 0.362788 0.219580 0.973531 0.041 Uiso 1 1 calc R U . . .
H5A3 H 0.463171 0.219772 0.914200 0.041 Uiso 1 1 calc R U . . .
C6A C 0.76633(15) 0.19824(12) 1.12574(9) 0.0213(3) Uani 1 1 d . . . . .
C7A C 0.70233(17) 0.12817(13) 1.15615(10) 0.0271(3) Uani 1 1 d . . . . .
H7A H 0.637569 0.144879 1.186772 0.033 Uiso 1 1 calc R U . . .
C8A C 0.7329(2) 0.03378(14) 1.14188(12) 0.0340(4) Uani 1 1 d . . . . .
H8A H 0.687772 -0.014081 1.161956 0.041 Uiso 1 1 calc R U . . .
C9A C 0.8287(2) 0.00935(14) 1.09851(12) 0.0349(4) Uani 1 1 d . . . . .
H9A H 0.850140 -0.055027 1.089020 0.042 Uiso 1 1 calc R U . . .
C10A C 0.89334(18) 0.07971(13) 1.06897(10) 0.0278(3) Uani 1 1 d . . . . .
H10A H 0.960056 0.062846 1.039926 0.033 Uiso 1 1 calc R U . . .
C11A C 0.86281(15) 0.17455(12) 1.08084(9) 0.0213(3) Uani 1 1 d . . . . .
C12A C 0.93340(14) 0.24588(12) 1.04546(9) 0.0201(3) Uani 1 1 d . . . . .
C13A C 1.06249(16) 0.26748(13) 1.06571(10) 0.0262(3) Uani 1 1 d . . . . .
H13A H 1.103493 0.234591 1.099989 0.031 Uiso 1 1 calc R U . . .
C14A C 1.13230(16) 0.33576(15) 1.03700(10) 0.0300(4) Uani 1 1 d . . . . .
H14A H 1.219992 0.349683 1.051860 0.036 Uiso 1 1 calc R U . . .
C15A C 1.07412(17) 0.38328(15) 0.98691(11) 0.0302(4) Uani 1 1 d . . . . .
H15A H 1.120900 0.431933 0.968545 0.036 Uiso 1 1 calc R U . . .
C16A C 0.94621(15) 0.36000(13) 0.96305(9) 0.0244(3) Uani 1 1 d . . . . .
H16A H 0.907248 0.391569 0.927186 0.029 Uiso 1 1 calc R U . . .
C17A C 0.87512(14) 0.29121(11) 0.99107(8) 0.0185(3) Uani 1 1 d . . . . .
C18A C 0.71612(14) 0.12796(11) 0.91828(8) 0.0185(3) Uani 1 1 d . . . . .
C19A C 0.62557(15) 0.05956(12) 0.93200(9) 0.0217(3) Uani 1 1 d . . . . .
H19A H 0.557452 0.079225 0.958942 0.026 Uiso 1 1 calc R U . . .
C20A C 0.63436(17) -0.03769(13) 0.90638(10) 0.0269(3) Uani 1 1 d . . . . .
H20A H 0.572308 -0.084342 0.915773 0.032 Uiso 1 1 calc R U . . .
C21A C 0.73380(17) -0.06630(13) 0.86714(10) 0.0273(3) Uani 1 1 d . . . . .
H21A H 0.739927 -0.132698 0.849850 0.033 Uiso 1 1 calc R U . . .
C22A C 0.82441(17) 0.00138(13) 0.85297(10) 0.0271(3) Uani 1 1 d . . . . .
H22A H 0.891882 -0.018731 0.825623 0.033 Uiso 1 1 calc R U . . .
C23A C 0.81680(16) 0.09823(13) 0.87858(9) 0.0234(3) Uani 1 1 d . . . . .
H23A H 0.879516 0.144497 0.869342 0.028 Uiso 1 1 calc R U . . .
C24A C 0.68143(14) 0.31429(11) 0.87844(8) 0.0185(3) Uani 1 1 d . . . . .
C25A C 0.66676(17) 0.41231(12) 0.89322(10) 0.0259(3) Uani 1 1 d . . . . .
H25A H 0.670374 0.445094 0.942943 0.031 Uiso 1 1 calc R U . . .
C26A C 0.64695(18) 0.46238(13) 0.83598(11) 0.0301(4) Uani 1 1 d . . . . .
H26A H 0.639472 0.529509 0.846480 0.036 Uiso 1 1 calc R U . . .
C27A C 0.63809(17) 0.41393(14) 0.76326(10) 0.0289(4) Uani 1 1 d . . . . .
H27A H 0.625413 0.448101 0.723918 0.035 Uiso 1 1 calc R U . . .
C28A C 0.64765(17) 0.31658(14) 0.74811(10) 0.0276(3) Uani 1 1 d . . . . .
H28A H 0.638445 0.283355 0.698321 0.033 Uiso 1 1 calc R U . . .
C29A C 0.67082(16) 0.26626(12) 0.80552(9) 0.0230(3) Uani 1 1 d . . . . .
H29A H 0.679313 0.199293 0.794707 0.028 Uiso 1 1 calc R U . . .
Pd1B Pd 0.38073(2) 0.25125(2) 0.55623(2) 0.01525(3) Uani 1 1 d . . . . .
Cl1B Cl 0.53329(3) 0.14052(3) 0.57152(2) 0.02312(7) Uani 1 1 d . . . . .
P1B P 0.24226(3) 0.35152(3) 0.53102(2) 0.01397(6) Uani 1 1 d . . . . .
N1B N 0.23860(12) 0.13416(10) 0.57240(8) 0.0196(2) Uani 1 1 d . . . . .
H1NB H 0.289748 0.079818 0.579162 0.024 Uiso 1 1 calc R U . . .
C1B C 0.15731(16) 0.13997(13) 0.63127(10) 0.0248(3) Uani 1 1 d . . . . .
H1B H 0.069963 0.121369 0.618014 0.030 Uiso 1 1 calc R U . . .
C2B C 0.19583(18) 0.16945(14) 0.70258(10) 0.0289(3) Uani 1 1 d . . . . .
C3B C 0.1013(2) 0.17156(16) 0.75822(12) 0.0374(4) Uani 1 1 d . . . . .
H3B1 H 0.016076 0.159047 0.732493 0.056 Uiso 1 1 calc R U . . .
H3B2 H 0.110324 0.234875 0.790507 0.056 Uiso 1 1 calc R U . . .
H3B3 H 0.115976 0.122130 0.787969 0.056 Uiso 1 1 calc R U . . .
C4B C 0.3296(2) 0.20248(19) 0.73218(12) 0.0444(5) Uani 1 1 d . . . . .
H4B1 H 0.377586 0.216095 0.691825 0.067 Uiso 1 1 calc R U . . .
H4B2 H 0.366649 0.152060 0.754380 0.067 Uiso 1 1 calc R U . . .
H4B3 H 0.332064 0.260913 0.769738 0.067 Uiso 1 1 calc R U . . .
C5B C 0.51850(14) 0.35001(12) 0.53972(10) 0.0221(3) Uani 1 1 d . . . . .
H5B1 H 0.480078 0.402113 0.520450 0.033 Uiso 1 1 calc R U . . .
H5B2 H 0.572410 0.319238 0.504087 0.033 Uiso 1 1 calc R U . . .
H5B3 H 0.569347 0.376237 0.586667 0.033 Uiso 1 1 calc R U . . .
C6B C 0.17906(14) 0.10688(11) 0.49808(9) 0.0190(3) Uani 1 1 d . . . . .
C7B C 0.22819(16) 0.03562(12) 0.44961(10) 0.0257(3) Uani 1 1 d . . . . .
H7B H 0.296123 0.003546 0.466922 0.031 Uiso 1 1 calc R U . . .
C8B C 0.17845(18) 0.01147(14) 0.37648(11) 0.0317(4) Uani 1 1 d . . . . .
H8B H 0.212721 -0.036774 0.343643 0.038 Uiso 1 1 calc R U . . .
C9B C 0.07899(19) 0.05734(14) 0.35105(10) 0.0318(4) Uani 1 1 d . . . . .
H9B H 0.044886 0.040546 0.300803 0.038 Uiso 1 1 calc R U . . .
C10B C 0.02900(16) 0.12790(12) 0.39891(9) 0.0240(3) Uani 1 1 d . . . . .
H10B H -0.039723 0.158826 0.381115 0.029 Uiso 1 1 calc R U . . .
C11B C 0.07829(14) 0.15419(11) 0.47298(9) 0.0183(3) Uani 1 1 d . . . . .
C12B C 0.02010(13) 0.22963(11) 0.52241(8) 0.0163(2) Uani 1 1 d . . . . .
C13B C -0.10384(14) 0.20925(12) 0.53731(9) 0.0205(3) Uani 1 1 d . . . . .
H13B H -0.148854 0.149611 0.514427 0.025 Uiso 1 1 calc R U . . .
C14B C -0.16243(14) 0.27465(13) 0.58501(10) 0.0239(3) Uani 1 1 d . . . . .
H14B H -0.246526 0.259298 0.594875 0.029 Uiso 1 1 calc R U . . .
C15B C -0.09858(15) 0.36189(13) 0.61808(10) 0.0237(3) Uani 1 1 d . . . . .
H15B H -0.137858 0.406199 0.651497 0.028 Uiso 1 1 calc R U . . .
C16B C 0.02396(14) 0.38468(11) 0.60216(9) 0.0188(3) Uani 1 1 d . . . . .
H16B H 0.067172 0.445308 0.624226 0.023 Uiso 1 1 calc R U . . .
C17B C 0.08397(13) 0.31985(11) 0.55439(8) 0.0156(2) Uani 1 1 d . . . . .
C18B C 0.21367(14) 0.35535(11) 0.43288(8) 0.0170(3) Uani 1 1 d . . . . .
C19B C 0.30442(16) 0.32982(14) 0.38533(9) 0.0257(3) Uani 1 1 d . . . . .
H19B H 0.382837 0.312277 0.404291 0.031 Uiso 1 1 calc R U . . .
C20B C 0.28081(19) 0.32987(16) 0.30993(10) 0.0325(4) Uani 1 1 d . . . . .
H20B H 0.343748 0.313482 0.277910 0.039 Uiso 1 1 calc R U . . .
C21B C 0.16645(19) 0.35363(14) 0.28175(10) 0.0301(4) Uani 1 1 d . . . . .
H21B H 0.150976 0.353973 0.230440 0.036 Uiso 1 1 calc R U . . .
C22B C 0.07365(17) 0.37710(13) 0.32834(9) 0.0261(3) Uani 1 1 d . . . . .
H22B H -0.005696 0.392270 0.308727 0.031 Uiso 1 1 calc R U . . .
C23B C 0.09720(15) 0.37830(12) 0.40351(9) 0.0214(3) Uani 1 1 d . . . . .
H23B H 0.033942 0.394801 0.435279 0.026 Uiso 1 1 calc R U . . .
C24B C 0.27865(13) 0.47526(10) 0.57940(8) 0.0161(2) Uani 1 1 d . . . . .
C25B C 0.35035(15) 0.49091(12) 0.64780(9) 0.0209(3) Uani 1 1 d . . . . .
H25B H 0.380705 0.438015 0.666572 0.025 Uiso 1 1 calc R U . . .
C26B C 0.37775(17) 0.58353(12) 0.68877(9) 0.0249(3) Uani 1 1 d . . . . .
H26B H 0.427485 0.593992 0.735082 0.030 Uiso 1 1 calc R U . . .
C27B C 0.33183(17) 0.66073(12) 0.66147(10) 0.0257(3) Uani 1 1 d . . . . .
H27B H 0.349503 0.723980 0.689482 0.031 Uiso 1 1 calc R U . . .
C28B C 0.26068(17) 0.64564(12) 0.59381(10) 0.0246(3) Uani 1 1 d . . . . .
H28B H 0.229337 0.698573 0.575559 0.029 Uiso 1 1 calc R U . . .
C29B C 0.23458(15) 0.55322(11) 0.55213(9) 0.0198(3) Uani 1 1 d . . . . .
H29B H 0.186839 0.543355 0.505212 0.024 Uiso 1 1 calc R U . . .
C1M C 0.47360(18) -0.08899(15) 0.62509(11) 0.0313(4) Uani 1 1 d . . . . .
H1M1 H 0.483601 -0.149709 0.591308 0.038 Uiso 1 1 calc R U . . .
H1M2 H 0.510828 -0.035144 0.604062 0.038 Uiso 1 1 calc R U . . .
Cl1M Cl 0.31157(4) -0.07731(4) 0.63201(3) 0.03695(11) Uani 1 1 d . . . . .
Cl2M Cl 0.55330(5) -0.08880(6) 0.71174(3) 0.05402(17) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C5A Pd1A P1A 87.90(6) . . ?
C5A Pd1A N1A 175.06(7) . . ?
P1A Pd1A N1A 95.18(5) . . ?
C5A Pd1A Cl1A 91.68(6) . . ?
P1A Pd1A Cl1A 175.713(15) . . ?
N1A Pd1A Cl1A 84.97(5) . . ?
C18A P1A C24A 106.61(8) . . ?
C18A P1A C17A 101.37(7) . . ?
C24A P1A C17A 104.69(7) . . ?
C18A P1A Pd1A 113.23(5) . . ?
C24A P1A Pd1A 115.65(6) . . ?
C17A P1A Pd1A 113.93(6) . . ?
C1A N1A C6A 116.71(13) . . ?
C1A N1A Pd1A 127.03(11) . . ?
C6A N1A Pd1A 99.52(9) . . ?
C1A N1A H1NA 103.6 . . ?
C6A N1A H1NA 103.6 . . ?
Pd1A N1A H1NA 103.6 . . ?
C2A C1A N1A 125.67(15) . . ?
C2A C1A H1A 117.2 . . ?
N1A C1A H1A 117.2 . . ?
C1A C2A C4A 124.64(16) . . ?
C1A C2A C3A 119.31(17) . . ?
C4A C2A C3A 116.05(17) . . ?
C2A C3A H3A1 109.5 . . ?
C2A C3A H3A2 109.5 . . ?
H3A1 C3A H3A2 109.5 . . ?
C2A C3A H3A3 109.5 . . ?
H3A1 C3A H3A3 109.5 . . ?
H3A2 C3A H3A3 109.5 . . ?
C2A C4A H4A1 109.5 . . ?
C2A C4A H4A2 109.5 . . ?
H4A1 C4A H4A2 109.5 . . ?
C2A C4A H4A3 109.5 . . ?
H4A1 C4A H4A3 109.5 . . ?
H4A2 C4A H4A3 109.5 . . ?
Pd1A C5A H5A1 109.5 . . ?
Pd1A C5A H5A2 109.5 . . ?
H5A1 C5A H5A2 109.5 . . ?
Pd1A C5A H5A3 109.5 . . ?
H5A1 C5A H5A3 109.5 . . ?
H5A2 C5A H5A3 109.5 . . ?
C7A C6A C11A 120.42(16) . . ?
C7A C6A N1A 118.62(15) . . ?
C11A C6A N1A 120.87(15) . . ?
C8A C7A C6A 120.19(18) . . ?
C8A C7A H7A 119.9 . . ?
C6A C7A H7A 119.9 . . ?
C9A C8A C7A 120.18(18) . . ?
C9A C8A H8A 119.9 . . ?
C7A C8A H8A 119.9 . . ?
C8A C9A C10A 119.43(18) . . ?
C8A C9A H9A 120.3 . . ?
C10A C9A H9A 120.3 . . ?
C9A C10A C11A 121.69(18) . . ?
C9A C10A H10A 119.2 . . ?
C11A C10A H10A 119.2 . . ?
C10A C11A C6A 118.05(16) . . ?
C10A C11A C12A 118.90(15) . . ?
C6A C11A C12A 123.05(15) . . ?
C13A C12A C17A 118.56(16) . . ?
C13A C12A C11A 118.81(15) . . ?
C17A C12A C11A 122.62(14) . . ?
C14A C13A C12A 121.56(16) . . ?
C14A C13A H13A 119.2 . . ?
C12A C13A H13A 119.2 . . ?
C15A C14A C13A 119.72(16) . . ?
C15A C14A H14A 120.1 . . ?
C13A C14A H14A 120.1 . . ?
C14A C15A C16A 119.97(17) . . ?
C14A C15A H15A 120.0 . . ?
C16A C15A H15A 120.0 . . ?
C17A C16A C15A 120.90(16) . . ?
C17A C16A H16A 119.6 . . ?
C15A C16A H16A 119.6 . . ?
C16A C17A C12A 119.14(14) . . ?
C16A C17A P1A 121.61(12) . . ?
C12A C17A P1A 119.19(12) . . ?
C19A C18A C23A 119.53(15) . . ?
C19A C18A P1A 120.14(12) . . ?
C23A C18A P1A 120.21(12) . . ?
C18A C19A C20A 120.20(16) . . ?
C18A C19A H19A 119.9 . . ?
C20A C19A H19A 119.9 . . ?
C21A C20A C19A 119.85(17) . . ?
C21A C20A H20A 120.1 . . ?
C19A C20A H20A 120.1 . . ?
C20A C21A C22A 120.39(16) . . ?
C20A C21A H21A 119.8 . . ?
C22A C21A H21A 119.8 . . ?
C23A C22A C21A 120.15(16) . . ?
C23A C22A H22A 119.9 . . ?
C21A C22A H22A 119.9 . . ?
C22A C23A C18A 119.87(16) . . ?
C22A C23A H23A 120.1 . . ?
C18A C23A H23A 120.1 . . ?
C29A C24A C25A 119.19(15) . . ?
C29A C24A P1A 122.82(13) . . ?
C25A C24A P1A 117.98(12) . . ?
C26A C25A C24A 120.62(16) . . ?
C26A C25A H25A 119.7 . . ?
C24A C25A H25A 119.7 . . ?
C25A C26A C27A 119.70(17) . . ?
C25A C26A H26A 120.1 . . ?
C27A C26A H26A 120.1 . . ?
C28A C27A C26A 120.12(16) . . ?
C28A C27A H27A 119.9 . . ?
C26A C27A H27A 119.9 . . ?
C27A C28A C29A 120.39(17) . . ?
C27A C28A H28A 119.8 . . ?
C29A C28A H28A 119.8 . . ?
C24A C29A C28A 119.92(16) . . ?
C24A C29A H29A 120.0 . . ?
C28A C29A H29A 120.0 . . ?
C5B Pd1B P1B 87.84(6) . . ?
C5B Pd1B N1B 175.81(6) . . ?
P1B Pd1B N1B 95.97(5) . . ?
C5B Pd1B Cl1B 90.40(6) . . ?
P1B Pd1B Cl1B 174.651(15) . . ?
N1B Pd1B Cl1B 85.64(5) . . ?
C24B P1B C18B 106.84(7) . . ?
C24B P1B C17B 103.30(7) . . ?
C18B P1B C17B 102.06(7) . . ?
C24B P1B Pd1B 115.28(5) . . ?
C18B P1B Pd1B 113.95(5) . . ?
C17B P1B Pd1B 114.03(5) . . ?
C6B N1B C1B 117.01(13) . . ?
C6B N1B Pd1B 99.35(9) . . ?
C1B N1B Pd1B 125.66(11) . . ?
C6B N1B H1NB 104.2 . . ?
C1B N1B H1NB 104.2 . . ?
Pd1B N1B H1NB 104.2 . . ?
C2B C1B N1B 124.79(16) . . ?
C2B C1B H1B 117.6 . . ?
N1B C1B H1B 117.6 . . ?
C1B C2B C4B 124.07(18) . . ?
C1B C2B C3B 119.37(18) . . ?
C4B C2B C3B 116.56(18) . . ?
C2B C3B H3B1 109.5 . . ?
C2B C3B H3B2 109.5 . . ?
H3B1 C3B H3B2 109.5 . . ?
C2B C3B H3B3 109.5 . . ?
H3B1 C3B H3B3 109.5 . . ?
H3B2 C3B H3B3 109.5 . . ?
C2B C4B H4B1 109.5 . . ?
C2B C4B H4B2 109.5 . . ?
H4B1 C4B H4B2 109.5 . . ?
C2B C4B H4B3 109.5 . . ?
H4B1 C4B H4B3 109.5 . . ?
H4B2 C4B H4B3 109.5 . . ?
Pd1B C5B H5B1 109.5 . . ?
Pd1B C5B H5B2 109.5 . . ?
H5B1 C5B H5B2 109.5 . . ?
Pd1B C5B H5B3 109.5 . . ?
H5B1 C5B H5B3 109.5 . . ?
H5B2 C5B H5B3 109.5 . . ?
C7B C6B C11B 120.15(15) . . ?
C7B C6B N1B 118.54(15) . . ?
C11B C6B N1B 121.21(14) . . ?
C8B C7B C6B 120.30(17) . . ?
C8B C7B H7B 119.9 . . ?
C6B C7B H7B 119.9 . . ?
C9B C8B C7B 120.16(17) . . ?
C9B C8B H8B 119.9 . . ?
C7B C8B H8B 119.9 . . ?
C8B C9B C10B 119.99(17) . . ?
C8B C9B H9B 120.0 . . ?
C10B C9B H9B 120.0 . . ?
C9B C10B C11B 120.96(17) . . ?
C9B C10B H10B 119.5 . . ?
C11B C10B H10B 119.5 . . ?
C10B C11B C6B 118.45(15) . . ?
C10B C11B C12B 118.87(14) . . ?
C6B C11B C12B 122.67(14) . . ?
C13B C12B C17B 118.80(14) . . ?
C13B C12B C11B 118.00(13) . . ?
C17B C12B C11B 123.21(13) . . ?
C14B C13B C12B 121.14(15) . . ?
C14B C13B H13B 119.4 . . ?
C12B C13B H13B 119.4 . . ?
C15B C14B C13B 120.04(15) . . ?
C15B C14B H14B 120.0 . . ?
C13B C14B H14B 120.0 . . ?
C14B C15B C16B 119.62(15) . . ?
C14B C15B H15B 120.2 . . ?
C16B C15B H15B 120.2 . . ?
C17B C16B C15B 120.99(15) . . ?
C17B C16B H16B 119.5 . . ?
C15B C16B H16B 119.5 . . ?
C16B C17B C12B 119.34(13) . . ?
C16B C17B P1B 120.91(11) . . ?
C12B C17B P1B 119.73(11) . . ?
C19B C18B C23B 118.95(15) . . ?
C19B C18B P1B 120.41(12) . . ?
C23B C18B P1B 120.53(11) . . ?
C18B C19B C20B 120.33(16) . . ?
C18B C19B H19B 119.8 . . ?
C20B C19B H19B 119.8 . . ?
C21B C20B C19B 120.22(17) . . ?
C21B C20B H20B 119.9 . . ?
C19B C20B H20B 119.9 . . ?
C20B C21B C22B 120.12(16) . . ?
C20B C21B H21B 119.9 . . ?
C22B C21B H21B 119.9 . . ?
C23B C22B C21B 119.89(16) . . ?
C23B C22B H22B 120.1 . . ?
C21B C22B H22B 120.1 . . ?
C22B C23B C18B 120.47(15) . . ?
C22B C23B H23B 119.8 . . ?
C18B C23B H23B 119.8 . . ?
C25B C24B C29B 119.48(14) . . ?
C25B C24B P1B 117.60(11) . . ?
C29B C24B P1B 122.89(12) . . ?
C26B C25B C24B 120.44(15) . . ?
C26B C25B H25B 119.8 . . ?
C24B C25B H25B 119.8 . . ?
C27B C26B C25B 119.60(16) . . ?
C27B C26B H26B 120.2 . . ?
C25B C26B H26B 120.2 . . ?
C28B C27B C26B 120.20(16) . . ?
C28B C27B H27B 119.9 . . ?
C26B C27B H27B 119.9 . . ?
C27B C28B C29B 120.39(16) . . ?
C27B C28B H28B 119.8 . . ?
C29B C28B H28B 119.8 . . ?
C28B C29B C24B 119.88(15) . . ?
C28B C29B H29B 120.1 . . ?
C24B C29B H29B 120.1 . . ?
Cl2M C1M Cl1M 110.88(11) . . ?
Cl2M C1M H1M1 109.5 . . ?
Cl1M C1M H1M1 109.5 . . ?
Cl2M C1M H1M2 109.5 . . ?
Cl1M C1M H1M2 109.5 . . ?
H1M1 C1M H1M2 108.1 . . ?
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
Pd1A C5A 2.0351(18) . ?
Pd1A P1A 2.2085(8) . ?
Pd1A N1A 2.2483(15) . ?
Pd1A Cl1A 2.3871(9) . ?
P1A C18A 1.8161(17) . ?
P1A C24A 1.8181(17) . ?
P1A C17A 1.8315(17) . ?
N1A C1A 1.440(2) . ?
N1A C6A 1.446(2) . ?
N1A H1NA 1.0000 . ?
C1A C2A 1.332(3) . ?
C1A H1A 0.9500 . ?
C2A C4A 1.495(3) . ?
C2A C3A 1.501(3) . ?
C3A H3A1 0.9800 . ?
C3A H3A2 0.9800 . ?
C3A H3A3 0.9800 . ?
C4A H4A1 0.9800 . ?
C4A H4A2 0.9800 . ?
C4A H4A3 0.9800 . ?
C5A H5A1 0.9800 . ?
C5A H5A2 0.9800 . ?
C5A H5A3 0.9800 . ?
C6A C7A 1.391(2) . ?
C6A C11A 1.404(2) . ?
C7A C8A 1.390(3) . ?
C7A H7A 0.9500 . ?
C8A C9A 1.384(3) . ?
C8A H8A 0.9500 . ?
C9A C10A 1.388(3) . ?
C9A H9A 0.9500 . ?
C10A C11A 1.395(2) . ?
C10A H10A 0.9500 . ?
C11A C12A 1.493(2) . ?
C12A C13A 1.395(2) . ?
C12A C17A 1.415(2) . ?
C13A C14A 1.385(3) . ?
C13A H13A 0.9500 . ?
C14A C15A 1.375(3) . ?
C14A H14A 0.9500 . ?
C15A C16A 1.397(2) . ?
C15A H15A 0.9500 . ?
C16A C17A 1.391(2) . ?
C16A H16A 0.9500 . ?
C18A C19A 1.390(2) . ?
C18A C23A 1.405(2) . ?
C19A C20A 1.392(2) . ?
C19A H19A 0.9500 . ?
C20A C21A 1.386(3) . ?
C20A H20A 0.9500 . ?
C21A C22A 1.386(3) . ?
C21A H21A 0.9500 . ?
C22A C23A 1.384(3) . ?
C22A H22A 0.9500 . ?
C23A H23A 0.9500 . ?
C24A C29A 1.389(2) . ?
C24A C25A 1.395(2) . ?
C25A C26A 1.387(3) . ?
C25A H25A 0.9500 . ?
C26A C27A 1.389(3) . ?
C26A H26A 0.9500 . ?
C27A C28A 1.375(3) . ?
C27A H27A 0.9500 . ?
C28A C29A 1.397(2) . ?
C28A H28A 0.9500 . ?
C29A H29A 0.9500 . ?
Pd1B C5B 2.0353(17) . ?
Pd1B P1B 2.2115(8) . ?
Pd1B N1B 2.2429(15) . ?
Pd1B Cl1B 2.3879(8) . ?
P1B C24B 1.8209(16) . ?
P1B C18B 1.8253(17) . ?
P1B C17B 1.8261(16) . ?
N1B C6B 1.437(2) . ?
N1B C1B 1.446(2) . ?
N1B H1NB 1.0000 . ?
C1B C2B 1.329(3) . ?
C1B H1B 0.9500 . ?
C2B C4B 1.495(3) . ?
C2B C3B 1.501(3) . ?
C3B H3B1 0.9800 . ?
C3B H3B2 0.9800 . ?
C3B H3B3 0.9800 . ?
C4B H4B1 0.9800 . ?
C4B H4B2 0.9800 . ?
C4B H4B3 0.9800 . ?
C5B H5B1 0.9800 . ?
C5B H5B2 0.9800 . ?
C5B H5B3 0.9800 . ?
C6B C7B 1.395(2) . ?
C6B C11B 1.403(2) . ?
C7B C8B 1.383(3) . ?
C7B H7B 0.9500 . ?
C8B C9B 1.382(3) . ?
C8B H8B 0.9500 . ?
C9B C10B 1.387(3) . ?
C9B H9B 0.9500 . ?
C10B C11B 1.399(2) . ?
C10B H10B 0.9500 . ?
C11B C12B 1.492(2) . ?
C12B C13B 1.397(2) . ?
C12B C17B 1.408(2) . ?
C13B C14B 1.389(2) . ?
C13B H13B 0.9500 . ?
C14B C15B 1.379(2) . ?
C14B H14B 0.9500 . ?
C15B C16B 1.395(2) . ?
C15B H15B 0.9500 . ?
C16B C17B 1.393(2) . ?
C16B H16B 0.9500 . ?
C18B C19B 1.392(2) . ?
C18B C23B 1.402(2) . ?
C19B C20B 1.396(2) . ?
C19B H19B 0.9500 . ?
C20B C21B 1.379(3) . ?
C20B H20B 0.9500 . ?
C21B C22B 1.392(3) . ?
C21B H21B 0.9500 . ?
C22B C23B 1.388(2) . ?
C22B H22B 0.9500 . ?
C23B H23B 0.9500 . ?
C24B C25B 1.394(2) . ?
C24B C29B 1.394(2) . ?
C25B C26B 1.392(2) . ?
C25B H25B 0.9500 . ?
C26B C27B 1.392(3) . ?
C26B H26B 0.9500 . ?
C27B C28B 1.381(3) . ?
C27B H27B 0.9500 . ?
C28B C29B 1.393(2) . ?
C28B H28B 0.9500 . ?
C29B H29B 0.9500 . ?
C1M Cl2M 1.749(2) . ?
C1M Cl1M 1.768(2) . ?
C1M H1M1 0.9900 . ?
C1M H1M2 0.9900 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N1B H1NB Cl1M 1.00 2.61 3.5002(18) 148.2 . yes
C7B H7B Cl1B 0.95 2.88 3.709(2) 145.8 2_656 yes
C1M H1M2 Cl1B 0.99 2.67 3.600(2) 157.0 . yes
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
C6A N1A C1A C2A 170.28(16) . . . . ?
Pd1A N1A C1A C2A 42.6(2) . . . . ?
N1A C1A C2A C4A -3.0(3) . . . . ?
N1A C1A C2A C3A 176.35(16) . . . . ?
C1A N1A C6A C7A 132.03(16) . . . . ?
Pd1A N1A C6A C7A -87.81(15) . . . . ?
C1A N1A C6A C11A -51.3(2) . . . . ?
Pd1A N1A C6A C11A 88.85(15) . . . . ?
C11A C6A C7A C8A -0.5(3) . . . . ?
N1A C6A C7A C8A 176.21(16) . . . . ?
C6A C7A C8A C9A 1.3(3) . . . . ?
C7A C8A C9A C10A -0.5(3) . . . . ?
C8A C9A C10A C11A -1.1(3) . . . . ?
C9A C10A C11A C6A 1.8(3) . . . . ?
C9A C10A C11A C12A -178.06(17) . . . . ?
C7A C6A C11A C10A -1.1(2) . . . . ?
N1A C6A C11A C10A -177.66(14) . . . . ?
C7A C6A C11A C12A 178.84(15) . . . . ?
N1A C6A C11A C12A 2.2(2) . . . . ?
C10A C11A C12A C13A -63.6(2) . . . . ?
C6A C11A C12A C13A 116.51(18) . . . . ?
C10A C11A C12A C17A 115.16(18) . . . . ?
C6A C11A C12A C17A -64.7(2) . . . . ?
C17A C12A C13A C14A 3.7(2) . . . . ?
C11A C12A C13A C14A -177.47(16) . . . . ?
C12A C13A C14A C15A -0.5(3) . . . . ?
C13A C14A C15A C16A -2.5(3) . . . . ?
C14A C15A C16A C17A 2.1(3) . . . . ?
C15A C16A C17A C12A 1.2(3) . . . . ?
C15A C16A C17A P1A -176.17(14) . . . . ?
C13A C12A C17A C16A -4.0(2) . . . . ?
C11A C12A C17A C16A 177.24(15) . . . . ?
C13A C12A C17A P1A 173.39(12) . . . . ?
C11A C12A C17A P1A -5.4(2) . . . . ?
C18A P1A C17A C16A 117.30(14) . . . . ?
C24A P1A C17A C16A 6.56(15) . . . . ?
Pd1A P1A C17A C16A -120.73(13) . . . . ?
C18A P1A C17A C12A -60.04(14) . . . . ?
C24A P1A C17A C12A -170.78(12) . . . . ?
Pd1A P1A C17A C12A 61.92(13) . . . . ?
C24A P1A C18A C19A -115.41(13) . . . . ?
C17A P1A C18A C19A 135.33(13) . . . . ?
Pd1A P1A C18A C19A 12.88(14) . . . . ?
C24A P1A C18A C23A 68.54(14) . . . . ?
C17A P1A C18A C23A -40.72(14) . . . . ?
Pd1A P1A C18A C23A -163.16(11) . . . . ?
C23A C18A C19A C20A -0.2(2) . . . . ?
P1A C18A C19A C20A -176.28(13) . . . . ?
C18A C19A C20A C21A 0.1(3) . . . . ?
C19A C20A C21A C22A -0.3(3) . . . . ?
C20A C21A C22A C23A 0.6(3) . . . . ?
C21A C22A C23A C18A -0.8(3) . . . . ?
C19A C18A C23A C22A 0.6(2) . . . . ?
P1A C18A C23A C22A 176.62(13) . . . . ?
C18A P1A C24A C29A -1.26(15) . . . . ?
C17A P1A C24A C29A 105.65(14) . . . . ?
Pd1A P1A C24A C29A -128.12(13) . . . . ?
C18A P1A C24A C25A 177.13(13) . . . . ?
C17A P1A C24A C25A -75.96(14) . . . . ?
Pd1A P1A C24A C25A 50.27(14) . . . . ?
C29A C24A C25A C26A -2.6(3) . . . . ?
P1A C24A C25A C26A 178.93(14) . . . . ?
C24A C25A C26A C27A 1.8(3) . . . . ?
C25A C26A C27A C28A 0.7(3) . . . . ?
C26A C27A C28A C29A -2.3(3) . . . . ?
C25A C24A C29A C28A 1.0(2) . . . . ?
P1A C24A C29A C28A 179.34(13) . . . . ?
C27A C28A C29A C24A 1.5(3) . . . . ?
C6B N1B C1B C2B -175.84(17) . . . . ?
Pd1B N1B C1B C2B -49.7(2) . . . . ?
N1B C1B C2B C4B 1.0(3) . . . . ?
N1B C1B C2B C3B -179.69(16) . . . . ?
C1B N1B C6B C7B -132.09(16) . . . . ?
Pd1B N1B C6B C7B 89.57(14) . . . . ?
C1B N1B C6B C11B 51.6(2) . . . . ?
Pd1B N1B C6B C11B -86.79(14) . . . . ?
C11B C6B C7B C8B 0.3(2) . . . . ?
N1B C6B C7B C8B -176.06(15) . . . . ?
C6B C7B C8B C9B -0.5(3) . . . . ?
C7B C8B C9B C10B 0.1(3) . . . . ?
C8B C9B C10B C11B 0.4(3) . . . . ?
C9B C10B C11B C6B -0.5(2) . . . . ?
C9B C10B C11B C12B -179.24(15) . . . . ?
C7B C6B C11B C10B 0.2(2) . . . . ?
N1B C6B C11B C10B 176.47(14) . . . . ?
C7B C6B C11B C12B 178.81(14) . . . . ?
N1B C6B C11B C12B -4.9(2) . . . . ?
C10B C11B C12B C13B 65.5(2) . . . . ?
C6B C11B C12B C13B -113.13(17) . . . . ?
C10B C11B C12B C17B -114.40(17) . . . . ?
C6B C11B C12B C17B 67.0(2) . . . . ?
C17B C12B C13B C14B -2.5(2) . . . . ?
C11B C12B C13B C14B 177.57(15) . . . . ?
C12B C13B C14B C15B 0.6(3) . . . . ?
C13B C14B C15B C16B 1.3(3) . . . . ?
C14B C15B C16B C17B -1.2(2) . . . . ?
C15B C16B C17B C12B -0.7(2) . . . . ?
C15B C16B C17B P1B 177.76(12) . . . . ?
C13B C12B C17B C16B 2.5(2) . . . . ?
C11B C12B C17B C16B -177.58(14) . . . . ?
C13B C12B C17B P1B -175.94(11) . . . . ?
C11B C12B C17B P1B 4.0(2) . . . . ?
C24B P1B C17B C16B -2.59(14) . . . . ?
C18B P1B C17B C16B -113.37(13) . . . . ?
Pd1B P1B C17B C16B 123.28(12) . . . . ?
C24B P1B C17B C12B 175.85(12) . . . . ?
C18B P1B C17B C12B 65.06(13) . . . . ?
Pd1B P1B C17B C12B -58.28(13) . . . . ?
C24B P1B C18B C19B 104.10(14) . . . . ?
C17B P1B C18B C19B -147.82(14) . . . . ?
Pd1B P1B C18B C19B -24.42(15) . . . . ?
C24B P1B C18B C23B -79.83(14) . . . . ?
C17B P1B C18B C23B 28.26(14) . . . . ?
Pd1B P1B C18B C23B 151.66(11) . . . . ?
C23B C18B C19B C20B 1.8(3) . . . . ?
P1B C18B C19B C20B 177.97(15) . . . . ?
C18B C19B C20B C21B -1.1(3) . . . . ?
C19B C20B C21B C22B -0.4(3) . . . . ?
C20B C21B C22B C23B 1.2(3) . . . . ?
C21B C22B C23B C18B -0.5(3) . . . . ?
C19B C18B C23B C22B -1.0(2) . . . . ?
P1B C18B C23B C22B -177.18(13) . . . . ?
C18B P1B C24B C25B -155.32(12) . . . . ?
C17B P1B C24B C25B 97.47(13) . . . . ?
Pd1B P1B C24B C25B -27.59(13) . . . . ?
C18B P1B C24B C29B 26.87(14) . . . . ?
C17B P1B C24B C29B -80.34(14) . . . . ?
Pd1B P1B C24B C29B 154.61(11) . . . . ?
C29B C24B C25B C26B 0.1(2) . . . . ?
P1B C24B C25B C26B -177.78(13) . . . . ?
C24B C25B C26B C27B 0.8(3) . . . . ?
C25B C26B C27B C28B -0.7(3) . . . . ?
C26B C27B C28B C29B -0.2(3) . . . . ?
C27B C28B C29B C24B 1.1(2) . . . . ?
C25B C24B C29B C28B -1.0(2) . . . . ?
P1B C24B C29B C28B 176.72(12) . . . . ?
