#------------------------------------------------------------------------------
#$Date: 2021-09-03 00:58:33 +0300 (Fri, 03 Sep 2021) $
#$Revision: 268367 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/89/7128927.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_7128927
loop_
_publ_author_name
'Rivada Wheelaghan, Orestes'
'Deolka, Shubham'
'Govindarajan, Ramadoss'
'Khaskin, Eugene'
'Fayzullin, Robert R.'
'Pal, Shrinwantu'
'Khusnutdinova, Julia R.'
_publ_section_title
;
 Construction of modular Pd/Cu multimetallic chains via ligand- and
 anion-controlled metal-metal interactions
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D1CC04212B
_journal_year                    2021
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C28 H28 N3 O P Pd, C2 H4 O2, C H2 Cl2'
_chemical_formula_sum            'C31 H34 Cl2 N3 O3 P Pd'
_chemical_formula_weight         704.88
_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_Hall           'P -2yc'
_space_group_name_H-M_alt        'P 1 c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-05-08 deposited with the CCDC.	2021-09-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.0699(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.78647(4)
_cell_length_b                   13.20388(5)
_cell_length_c                   15.31398(7)
_cell_measurement_reflns_used    52822
_cell_measurement_temperature    94(2)
_cell_measurement_theta_max      79.5550
_cell_measurement_theta_min      3.3440
_cell_volume                     1527.221(12)
_computing_cell_refinement       'CrysAlisPro 1.171.40.76a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.76a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.76a (Rigaku OD, 2020)'
_computing_molecular_graphics
;
WinGX (Farrugia, 2012); ORTEP-3 (Farrugia, 2012);
PLATON (Spek, 2009); Olex2 (Dolomanov et al., 2009)
;
_computing_publication_material
;
WinGX (Farrugia, 2012); PLATON (Spek, 2009);
Olex2 (Dolomanov et al., 2009); enCIFer (Allen, 2004)
;
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2015)'
_diffrn_ambient_temperature      94(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Rigaku XtaLAB Pro: Kappa dual offset/far'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0422
_diffrn_reflns_av_unetI/netI     0.0335
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            34807
_diffrn_reflns_point_group_measured_fraction_full 0.921
_diffrn_reflns_point_group_measured_fraction_max 0.899
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.825
_diffrn_reflns_theta_min         4.480
_diffrn_source                   'microfocus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    7.307
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.420
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.76a (Rigaku Oxford Diffraction, 2020).
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model. Empirical absorption correction using
spherical harmonics, frame scaling and detector area scaling,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.533
_exptl_crystal_description       prism
_exptl_crystal_F_000             720
_exptl_crystal_recrystallization_method
'vapor diffusion in a DCM/pentane system at -30 °C'
_exptl_crystal_size_max          0.171
_exptl_crystal_size_mid          0.052
_exptl_crystal_size_min          0.026
_refine_diff_density_max         1.324
_refine_diff_density_min         -0.828
_refine_diff_density_rms         0.083
_refine_ls_abs_structure_details
;
 Flack x determined using 2624 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.019(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.144
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     407
_refine_ls_number_reflns         5974
_refine_ls_number_restraints     89
_refine_ls_restrained_S_all      1.147
_refine_ls_R_factor_all          0.0323
_refine_ls_R_factor_gt           0.0320
_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)+(0.0532P)²+0.9626P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0876
_refine_ls_wR_factor_ref         0.0878
_reflns_Friedel_coverage         0.831
_reflns_Friedel_fraction_full    0.850
_reflns_Friedel_fraction_max     0.818
_reflns_number_gt                5919
_reflns_number_total             5974
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc04212b2.cif
_cod_data_source_block           jk838
_cod_original_cell_volume        1527.222(12)
_cod_original_sg_symbol_H-M      'P c'
_cod_database_code               7128927
_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   0.368
_shelx_estimated_absorpt_t_max   0.833
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
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 0.48185(2) 0.38529(2) 0.48668(2) 0.01949(10) Uani 1 1 d . . . . .
P1 P 0.58817(18) 0.27182(10) 0.40543(9) 0.0237(3) Uani 1 1 d . . . . .
O1 O 0.6901(5) 0.7231(3) 0.6167(3) 0.0272(7) Uani 1 1 d . . . . .
N11 N 0.5621(6) 0.4852(3) 0.3943(3) 0.0226(8) Uani 1 1 d . . . . .
N12 N 0.6273(6) 0.6061(3) 0.5059(3) 0.0211(8) Uani 1 1 d . . . . .
N100 N 0.3086(6) 0.4810(3) 0.5372(3) 0.0213(8) Uani 1 1 d . . . . .
C11 C 0.5226(8) 0.3387(5) 0.2968(4) 0.0329(12) Uani 1 1 d . . . . .
H11A H 0.585868 0.309907 0.253764 0.039 Uiso 1 1 calc R U . . .
H11B H 0.393749 0.331224 0.271044 0.039 Uiso 1 1 calc R U . . .
C12 C 0.5693(7) 0.4489(4) 0.3132(3) 0.0277(11) Uani 1 1 d . . . . .
C13 C 0.6278(7) 0.5084(5) 0.2503(4) 0.0337(12) Uani 1 1 d . . . . .
H13 H 0.631325 0.481788 0.193134 0.040 Uiso 1 1 calc R U . . .
C14 C 0.6795(8) 0.6056(5) 0.2733(4) 0.0354(13) Uani 1 1 d . . . . .
H14 H 0.716372 0.647515 0.230814 0.042 Uiso 1 1 calc R U . . .
C15 C 0.6791(7) 0.6445(4) 0.3579(3) 0.0280(10) Uani 1 1 d . . . . .
C16 C 0.7327(7) 0.7438(4) 0.3885(4) 0.0314(11) Uani 1 1 d . . . . .
H16 H 0.767851 0.790743 0.349179 0.038 Uiso 1 1 calc R U . . .
C17 C 0.7338(7) 0.7717(4) 0.4741(4) 0.0290(11) Uani 1 1 d . . . . .
H17 H 0.768001 0.838368 0.494374 0.035 Uiso 1 1 calc R U . . .
C18 C 0.6828(7) 0.6996(4) 0.5342(3) 0.0243(10) Uani 1 1 d . . . . .
C19 C 0.6234(6) 0.5797(4) 0.4200(3) 0.0238(9) Uani 1 1 d . . . . .
C21 C 0.4838(10) 0.1450(6) 0.3902(5) 0.0447(16) Uani 1 1 d . . . . .
H21 H 0.519827 0.109484 0.449527 0.054 Uiso 1 1 calc R U . . .
C22 C 0.5470(12) 0.0798(6) 0.3220(6) 0.061(2) Uani 1 1 d . . . . .
H22A H 0.522189 0.114693 0.263755 0.092 Uiso 1 1 calc R U . . .
H22B H 0.484698 0.014725 0.315241 0.092 Uiso 1 1 calc R U . . .
H22C H 0.674673 0.068162 0.343061 0.092 Uiso 1 1 calc R U . . .
C23 C 0.2833(10) 0.1540(6) 0.3672(6) 0.057(2) Uani 1 1 d . . . . .
H23A H 0.247177 0.193134 0.414173 0.086 Uiso 1 1 calc R U . . .
H23B H 0.230657 0.086241 0.363552 0.086 Uiso 1 1 calc R U . . .
H23C H 0.242604 0.188475 0.309208 0.086 Uiso 1 1 calc R U . . .
C31 C 0.8282(7) 0.2500(4) 0.4245(3) 0.0251(10) Uani 1 1 d . . . . .
H31 H 0.847999 0.206066 0.374670 0.030 Uiso 1 1 calc R U . . .
C32 C 0.9003(8) 0.1941(4) 0.5134(4) 0.0355(12) Uani 1 1 d . . . . .
H32A H 0.886409 0.236772 0.563543 0.053 Uiso 1 1 calc R U . . .
H32B H 1.026020 0.178870 0.520079 0.053 Uiso 1 1 calc R U . . .
H32C H 0.834600 0.130772 0.513381 0.053 Uiso 1 1 calc R U . . .
C33 C 0.9293(8) 0.3490(4) 0.4229(4) 0.0335(12) Uani 1 1 d . . . . .
H33A H 0.891053 0.380217 0.363239 0.050 Uiso 1 1 calc R U . . .
H33B H 1.056615 0.334949 0.435949 0.050 Uiso 1 1 calc R U . . .
H33C H 0.905105 0.395381 0.468425 0.050 Uiso 1 1 calc R U . . .
C101 C 0.2455(7) 0.5712(4) 0.5084(4) 0.0284(11) Uani 1 1 d . . . . .
H101 H 0.282172 0.601499 0.459624 0.034 Uiso 1 1 calc R U . . .
C102 C 0.1255(8) 0.6239(4) 0.5477(5) 0.0333(13) Uani 1 1 d . . . . .
H102 H 0.079781 0.687774 0.524453 0.040 Uiso 1 1 calc R U . . .
C103 C 0.0756(7) 0.5826(4) 0.6195(4) 0.0319(11) Uani 1 1 d . . . . .
H103 H -0.000892 0.618711 0.648112 0.038 Uiso 1 1 calc R U . . .
C104 C 0.1382(7) 0.4861(4) 0.6506(3) 0.0264(10) Uani 1 1 d . . . . .
C105 C 0.0945(7) 0.4339(4) 0.7249(4) 0.0303(11) Uani 1 1 d . . . . .
H105 H 0.022090 0.466612 0.758144 0.036 Uiso 1 1 calc R U . . .
C106 C 0.1548(7) 0.3392(4) 0.7483(4) 0.0302(11) Uani 1 1 d . . . . .
H106 H 0.122436 0.306392 0.797136 0.036 Uiso 1 1 calc R U . . .
C107 C 0.2661(7) 0.2871(4) 0.7010(3) 0.0248(10) Uani 1 1 d . . . . .
C108 C 0.3338(8) 0.1891(4) 0.7244(4) 0.0303(11) Uani 1 1 d . . . . .
H108 H 0.302138 0.153322 0.771984 0.036 Uiso 1 1 calc R U . . .
C109 C 0.4453(8) 0.1453(4) 0.6785(4) 0.0334(12) Uani 1 1 d . . . . .
H109 H 0.490609 0.079425 0.694934 0.040 Uiso 1 1 calc R U . . .
C110 C 0.4940(8) 0.1963(4) 0.6072(4) 0.0284(11) Uani 1 1 d . . . . .
H110 H 0.573522 0.164523 0.577542 0.034 Uiso 1 1 calc R U . . .
C111 C 0.4285(7) 0.2917(4) 0.5796(4) 0.0232(11) Uani 1 1 d . . . . .
C112 C 0.3154(6) 0.3359(3) 0.6291(3) 0.0214(9) Uani 1 1 d . . . . .
C113 C 0.2514(6) 0.4365(4) 0.6056(3) 0.0212(9) Uani 1 1 d . . . . .
O11 O 0.8513(6) 0.8683(3) 0.6996(3) 0.0327(9) Uani 1 1 d . . . . .
H11 H 0.78(2) 0.825(11) 0.671(9) 0.11(5) Uiso 1 1 d . . . . .
O12 O 0.7064(6) 0.9796(3) 0.5978(3) 0.0358(9) Uani 1 1 d . . . . .
C1 C 0.8130(8) 0.9601(4) 0.6682(4) 0.0301(11) Uani 1 1 d . . . . .
C2 C 0.9171(8) 1.0415(4) 0.7269(4) 0.0377(13) Uani 1 1 d . . . . .
H2A H 0.913814 1.029669 0.789634 0.057 Uiso 1 1 calc R U . . .
H2B H 0.865035 1.107803 0.707425 0.057 Uiso 1 1 calc R U . . .
H2C H 1.040123 1.040064 0.721823 0.057 Uiso 1 1 calc R U . . .
C3 C 0.3275(15) 0.8727(16) 0.5486(6) 0.045(4) Uani 0.686(14) 1 d D U P A 1
H3A H 0.412299 0.929784 0.560273 0.054 Uiso 0.686(14) 1 calc R U P A 1
H3B H 0.395824 0.808857 0.561068 0.054 Uiso 0.686(14) 1 calc R U P A 1
Cl31 Cl 0.2111(12) 0.8748(7) 0.4367(3) 0.089(2) Uani 0.686(14) 1 d D U P A 1
Cl32 Cl 0.1855(5) 0.8818(3) 0.6196(2) 0.0496(11) Uani 0.686(14) 1 d D U P A 1
C4 C 0.342(3) 0.890(5) 0.5489(17) 0.057(8) Uani 0.314(14) 1 d D U P A 2
H4A H 0.393155 0.834460 0.590135 0.068 Uiso 0.314(14) 1 calc R U P A 2
H4B H 0.431833 0.944306 0.554346 0.068 Uiso 0.314(14) 1 calc R U P A 2
Cl41 Cl 0.2827(12) 0.8461(5) 0.4391(5) 0.0358(18) Uani 0.314(14) 1 d D U P A 2
Cl42 Cl 0.1553(13) 0.9375(15) 0.5777(13) 0.104(6) Uani 0.314(14) 1 d D U P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.1215 3.9337 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C111 Pd1 N100 81.31(19) . . ?
C111 Pd1 N11 175.03(19) . . ?
N100 Pd1 N11 100.80(17) . . ?
C111 Pd1 P1 98.67(15) . . ?
N100 Pd1 P1 162.94(11) . . ?
N11 Pd1 P1 80.65(13) . . ?
C11 P1 C31 105.4(3) . . ?
C11 P1 C21 107.7(3) . . ?
C31 P1 C21 106.0(3) . . ?
C11 P1 Pd1 97.03(19) . . ?
C31 P1 Pd1 121.06(16) . . ?
C21 P1 Pd1 117.8(2) . . ?
C12 N11 C19 120.3(5) . . ?
C12 N11 Pd1 118.4(4) . . ?
C19 N11 Pd1 120.9(3) . . ?
C18 N12 C19 118.6(4) . . ?
C101 N100 C113 118.7(5) . . ?
C101 N100 Pd1 129.1(4) . . ?
C113 N100 Pd1 112.1(3) . . ?
C12 C11 P1 108.1(3) . . ?
C12 C11 H11A 110.1 . . ?
P1 C11 H11A 110.1 . . ?
C12 C11 H11B 110.1 . . ?
P1 C11 H11B 110.1 . . ?
H11A C11 H11B 108.4 . . ?
N11 C12 C13 121.8(5) . . ?
N11 C12 C11 115.8(5) . . ?
C13 C12 C11 122.2(5) . . ?
C14 C13 C12 118.3(5) . . ?
C14 C13 H13 120.8 . . ?
C12 C13 H13 120.8 . . ?
C13 C14 C15 121.3(6) . . ?
C13 C14 H14 119.4 . . ?
C15 C14 H14 119.4 . . ?
C14 C15 C16 125.5(5) . . ?
C14 C15 C19 118.0(5) . . ?
C16 C15 C19 116.5(5) . . ?
C17 C16 C15 120.1(5) . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C16 C17 C18 119.8(5) . . ?
C16 C17 H17 120.1 . . ?
C18 C17 H17 120.1 . . ?
O1 C18 N12 118.1(4) . . ?
O1 C18 C17 120.8(5) . . ?
N12 C18 C17 121.1(5) . . ?
N12 C19 N11 116.2(4) . . ?
N12 C19 C15 123.8(5) . . ?
N11 C19 C15 120.0(5) . . ?
C23 C21 C22 111.7(6) . . ?
C23 C21 P1 110.7(6) . . ?
C22 C21 P1 113.1(5) . . ?
C23 C21 H21 107.0 . . ?
C22 C21 H21 107.0 . . ?
P1 C21 H21 107.0 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C32 C31 C33 110.4(4) . . ?
C32 C31 P1 110.8(4) . . ?
C33 C31 P1 111.7(4) . . ?
C32 C31 H31 107.9 . . ?
C33 C31 H31 107.9 . . ?
P1 C31 H31 107.9 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N100 C101 C102 122.1(5) . . ?
N100 C101 H101 118.9 . . ?
C102 C101 H101 118.9 . . ?
C103 C102 C101 119.5(5) . . ?
C103 C102 H102 120.2 . . ?
C101 C102 H102 120.2 . . ?
C102 C103 C104 119.5(5) . . ?
C102 C103 H103 120.2 . . ?
C104 C103 H103 120.2 . . ?
C113 C104 C103 117.5(5) . . ?
C113 C104 C105 117.5(5) . . ?
C103 C104 C105 124.9(5) . . ?
C106 C105 C104 121.1(5) . . ?
C106 C105 H105 119.4 . . ?
C104 C105 H105 119.4 . . ?
C105 C106 C107 121.6(5) . . ?
C105 C106 H106 119.2 . . ?
C107 C106 H106 119.2 . . ?
C112 C107 C108 117.5(5) . . ?
C112 C107 C106 119.3(4) . . ?
C108 C107 C106 123.2(5) . . ?
C109 C108 C107 120.1(5) . . ?
C109 C108 H108 120.0 . . ?
C107 C108 H108 120.0 . . ?
C108 C109 C110 121.3(5) . . ?
C108 C109 H109 119.4 . . ?
C110 C109 H109 119.4 . . ?
C111 C110 C109 121.4(5) . . ?
C111 C110 H110 119.3 . . ?
C109 C110 H110 119.3 . . ?
C110 C111 C112 116.1(5) . . ?
C110 C111 Pd1 130.8(5) . . ?
C112 C111 Pd1 112.9(3) . . ?
C107 C112 C111 123.5(4) . . ?
C107 C112 C113 118.5(5) . . ?
C111 C112 C113 118.0(4) . . ?
N100 C113 C104 122.4(4) . . ?
N100 C113 C112 115.7(4) . . ?
C104 C113 C112 121.9(5) . . ?
C1 O11 H11 112(10) . . ?
O12 C1 O11 124.4(5) . . ?
O12 C1 C2 122.0(5) . . ?
O11 C1 C2 113.6(5) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
Cl31 C3 Cl32 111.1(6) . . ?
Cl31 C3 H3A 109.4 . . ?
Cl32 C3 H3A 109.4 . . ?
Cl31 C3 H3B 109.4 . . ?
Cl32 C3 H3B 109.4 . . ?
H3A C3 H3B 108.0 . . ?
Cl42 C4 Cl41 109.1(10) . . ?
Cl42 C4 H4A 109.9 . . ?
Cl41 C4 H4A 109.9 . . ?
Cl42 C4 H4B 109.9 . . ?
Cl41 C4 H4B 109.9 . . ?
H4A C4 H4B 108.3 . . ?
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 C111 2.003(5) . ?
Pd1 N100 2.127(4) . ?
Pd1 N11 2.136(4) . ?
Pd1 P1 2.2314(13) . ?
P1 C11 1.842(6) . ?
P1 C31 1.843(5) . ?
P1 C21 1.851(6) . ?
O1 C18 1.290(7) . ?
N11 C12 1.345(7) . ?
N11 C19 1.359(7) . ?
N12 C18 1.345(6) . ?
N12 C19 1.354(7) . ?
N100 C101 1.322(6) . ?
N100 C113 1.366(7) . ?
C11 C12 1.505(9) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.402(8) . ?
C13 C14 1.365(9) . ?
C13 H13 0.9500 . ?
C14 C15 1.394(9) . ?
C14 H14 0.9500 . ?
C15 C16 1.420(8) . ?
C15 C19 1.424(7) . ?
C16 C17 1.360(8) . ?
C16 H16 0.9500 . ?
C17 C18 1.444(7) . ?
C17 H17 0.9500 . ?
C21 C23 1.520(11) . ?
C21 C22 1.524(9) . ?
C21 H21 1.0000 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C31 C32 1.530(7) . ?
C31 C33 1.530(7) . ?
C31 H31 1.0000 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C101 C102 1.413(9) . ?
C101 H101 0.9500 . ?
C102 C103 1.365(9) . ?
C102 H102 0.9500 . ?
C103 C104 1.406(7) . ?
C103 H103 0.9500 . ?
C104 C113 1.405(7) . ?
C104 C105 1.440(8) . ?
C105 C106 1.353(9) . ?
C105 H105 0.9500 . ?
C106 C107 1.432(8) . ?
C106 H106 0.9500 . ?
C107 C112 1.407(7) . ?
C107 C108 1.410(7) . ?
C108 C109 1.371(9) . ?
C108 H108 0.9500 . ?
C109 C110 1.410(8) . ?
C109 H109 0.9500 . ?
C110 C111 1.386(7) . ?
C110 H110 0.9500 . ?
C111 C112 1.421(8) . ?
C112 C113 1.434(7) . ?
O11 C1 1.311(7) . ?
O11 H11 0.85(15) . ?
O12 C1 1.218(7) . ?
C1 C2 1.505(8) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 Cl31 1.733(9) . ?
C3 Cl32 1.733(9) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 Cl42 1.732(12) . ?
C4 Cl41 1.733(12) . ?
C4 H4A 0.9900 . ?
C4 H4B 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
O11 H11 O1 0.85(15) 1.64(15) 2.467(5) 164(15) . yes
C3^a H3A^a O12 0.99 2.32 3.192(16) 146.8 . yes
C4^b H4B^b O12 0.99 2.13 3.00(4) 145.2 . 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
C31 P1 C11 C12 -80.4(4) . . . . ?
C21 P1 C11 C12 166.7(4) . . . . ?
Pd1 P1 C11 C12 44.5(4) . . . . ?
C19 N11 C12 C13 -4.5(7) . . . . ?
Pd1 N11 C12 C13 -177.3(4) . . . . ?
C19 N11 C12 C11 171.5(4) . . . . ?
Pd1 N11 C12 C11 -1.2(6) . . . . ?
P1 C11 C12 N11 -31.1(6) . . . . ?
P1 C11 C12 C13 145.0(4) . . . . ?
N11 C12 C13 C14 0.4(8) . . . . ?
C11 C12 C13 C14 -175.3(5) . . . . ?
C12 C13 C14 C15 1.7(8) . . . . ?
C13 C14 C15 C16 179.0(5) . . . . ?
C13 C14 C15 C19 0.1(8) . . . . ?
C14 C15 C16 C17 -177.1(5) . . . . ?
C19 C15 C16 C17 1.8(8) . . . . ?
C15 C16 C17 C18 0.9(8) . . . . ?
C19 N12 C18 O1 -178.3(4) . . . . ?
C19 N12 C18 C17 1.3(7) . . . . ?
C16 C17 C18 O1 177.0(5) . . . . ?
C16 C17 C18 N12 -2.6(7) . . . . ?
C18 N12 C19 N11 -178.4(4) . . . . ?
C18 N12 C19 C15 1.6(7) . . . . ?
C12 N11 C19 N12 -173.6(4) . . . . ?
Pd1 N11 C19 N12 -1.0(6) . . . . ?
C12 N11 C19 C15 6.4(7) . . . . ?
Pd1 N11 C19 C15 178.9(3) . . . . ?
C14 C15 C19 N12 175.8(5) . . . . ?
C16 C15 C19 N12 -3.2(8) . . . . ?
C14 C15 C19 N11 -4.2(7) . . . . ?
C16 C15 C19 N11 176.8(5) . . . . ?
C11 P1 C21 C23 -63.6(6) . . . . ?
C31 P1 C21 C23 -176.0(5) . . . . ?
Pd1 P1 C21 C23 44.7(6) . . . . ?
C11 P1 C21 C22 62.7(7) . . . . ?
C31 P1 C21 C22 -49.8(7) . . . . ?
Pd1 P1 C21 C22 170.9(6) . . . . ?
C11 P1 C31 C32 -179.8(4) . . . . ?
C21 P1 C31 C32 -65.9(4) . . . . ?
Pd1 P1 C31 C32 71.8(4) . . . . ?
C11 P1 C31 C33 56.6(4) . . . . ?
C21 P1 C31 C33 170.6(4) . . . . ?
Pd1 P1 C31 C33 -51.7(4) . . . . ?
C113 N100 C101 C102 1.9(8) . . . . ?
Pd1 N100 C101 C102 177.7(4) . . . . ?
N100 C101 C102 C103 1.8(9) . . . . ?
C101 C102 C103 C104 -2.8(9) . . . . ?
C102 C103 C104 C113 0.2(8) . . . . ?
C102 C103 C104 C105 -179.5(5) . . . . ?
C113 C104 C105 C106 -2.5(8) . . . . ?
C103 C104 C105 C106 177.2(5) . . . . ?
C104 C105 C106 C107 0.8(8) . . . . ?
C105 C106 C107 C112 0.6(8) . . . . ?
C105 C106 C107 C108 178.9(5) . . . . ?
C112 C107 C108 C109 0.9(7) . . . . ?
C106 C107 C108 C109 -177.4(5) . . . . ?
C107 C108 C109 C110 -0.3(8) . . . . ?
C108 C109 C110 C111 -1.3(9) . . . . ?
C109 C110 C111 C112 2.2(8) . . . . ?
C109 C110 C111 Pd1 176.2(4) . . . . ?
C108 C107 C112 C111 0.0(7) . . . . ?
C106 C107 C112 C111 178.5(5) . . . . ?
C108 C107 C112 C113 -178.6(4) . . . . ?
C106 C107 C112 C113 -0.1(7) . . . . ?
C110 C111 C112 C107 -1.5(7) . . . . ?
Pd1 C111 C112 C107 -176.7(4) . . . . ?
C110 C111 C112 C113 177.1(4) . . . . ?
Pd1 C111 C112 C113 1.9(6) . . . . ?
C101 N100 C113 C104 -4.7(7) . . . . ?
Pd1 N100 C113 C104 178.9(4) . . . . ?
C101 N100 C113 C112 175.7(4) . . . . ?
Pd1 N100 C113 C112 -0.7(5) . . . . ?
C103 C104 C113 N100 3.6(7) . . . . ?
C105 C104 C113 N100 -176.6(4) . . . . ?
C103 C104 C113 C112 -176.8(5) . . . . ?
C105 C104 C113 C112 2.9(7) . . . . ?
C107 C112 C113 N100 177.9(4) . . . . ?
C111 C112 C113 N100 -0.7(6) . . . . ?
C107 C112 C113 C104 -1.7(7) . . . . ?
C111 C112 C113 C104 179.7(4) . . . . ?
