#------------------------------------------------------------------------------
#$Date: 2021-10-03 22:50:19 +0300 (Sun, 03 Oct 2021) $
#$Revision: 269481 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/90/4519059.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_4519059
loop_
_publ_author_name
'Zhu, Bin-Bin'
'Ye, Wen-Bo'
'He, Zhi-Tao'
'Zhang, Shu-Sheng'
'Feng, Chen-Guo'
'Lin, Guo-Qiang'
_publ_section_title
;
 Regioselective Tandem C--H Alkylation/Coupling Reaction of
 ortho-Iodophenylethylenes via C,C-Pallada(II)cycles
;
_journal_issue                   19
_journal_name_full               'ACS Catalysis'
_journal_page_first              12123
_journal_page_last               12132
_journal_paper_doi               10.1021/acscatal.1c03386
_journal_volume                  11
_journal_year                    2021
_chemical_formula_sum            'C35 H56 Cl2 P2 Pd'
_chemical_formula_weight         716.03
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 100.8120(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.7183(4)
_cell_length_b                   14.6907(5)
_cell_length_c                   21.1331(7)
_cell_measurement_reflns_used    9824
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      54.966
_cell_measurement_theta_min      4.496
_cell_volume                     3573.5(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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_reflns_av_R_equivalents  0.0388
_diffrn_reflns_av_unetI/netI     0.0251
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            45948
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.997
_diffrn_reflns_theta_min         2.403
_exptl_absorpt_coefficient_mu    0.781
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6328
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.331
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1504
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.060
_refine_diff_density_max         1.059
_refine_diff_density_min         -1.090
_refine_diff_density_rms         0.080
_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     361
_refine_ls_number_reflns         7016
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0458
_refine_ls_R_factor_gt           0.0394
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0521P)²+6.5280P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1045
_refine_ls_wR_factor_ref         0.1099
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6175
_reflns_number_total             7016
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            cs1c03386_si_002.cif
_cod_data_source_block           mo_d8v20320_0m
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4519059
_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   0.872
_shelx_estimated_absorpt_t_max   0.955
_shelxl_version_number           2013-4
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'
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 0.28939(2) 0.56907(2) 0.71917(2) 0.02658(9) Uani 1 1 d . . . . .
P1 P 0.20204(7) 0.67032(5) 0.77704(4) 0.02763(18) Uani 1 1 d . . . . .
P2 P 0.43896(7) 0.67483(5) 0.72795(4) 0.02591(17) Uani 1 1 d . . . . .
C1 C 0.3390(3) 0.4726(2) 0.65683(16) 0.0332(7) Uani 1 1 d . . . . .
C2 C 0.4274(3) 0.4728(2) 0.62157(17) 0.0399(8) Uani 1 1 d . . . . .
H2 H 0.4820 0.5213 0.6276 0.048 Uiso 1 1 calc R U . . .
C3 C 0.4392(4) 0.4041(3) 0.5773(2) 0.0507(10) Uani 1 1 d . . . . .
H3 H 0.5009 0.4067 0.5539 0.061 Uiso 1 1 calc R U . . .
C4 C 0.3621(4) 0.3332(3) 0.5676(2) 0.0544(10) Uani 1 1 d . . . . .
H4 H 0.3704 0.2863 0.5379 0.065 Uiso 1 1 calc R U . . .
C5 C 0.2719(4) 0.3304(3) 0.6014(2) 0.0523(10) Uani 1 1 d . . . . .
H5 H 0.2176 0.2817 0.5944 0.063 Uiso 1 1 calc R U . . .
C6 C 0.2601(3) 0.3982(2) 0.64552(18) 0.0407(8) Uani 1 1 d . . . . .
C7 C 0.1675(4) 0.4014(3) 0.6826(2) 0.0499(10) Uani 1 1 d . . . . .
H7 H 0.1125 0.3534 0.6802 0.060 Uiso 1 1 calc R U . . .
C8 C 0.1622(3) 0.4735(2) 0.71996(18) 0.0433(8) Uani 1 1 d . . . . .
H8 H 0.1037 0.4803 0.7452 0.052 Uiso 1 1 calc R U . . .
C9 C 0.3051(3) 0.7609(2) 0.81014(16) 0.0334(7) Uani 1 1 d . . . . .
H9A H 0.2616 0.8176 0.8144 0.040 Uiso 1 1 calc R U . . .
H9B H 0.3460 0.7430 0.8537 0.040 Uiso 1 1 calc R U . . .
C10 C 0.3952(3) 0.7790(2) 0.76710(15) 0.0311(7) Uani 1 1 d . . . . .
H10A H 0.4651 0.8069 0.7936 0.037 Uiso 1 1 calc R U . . .
H10B H 0.3624 0.8234 0.7333 0.037 Uiso 1 1 calc R U . . .
C11 C 0.1448(3) 0.6255(2) 0.84590(15) 0.0318(7) Uani 1 1 d . . . . .
H11 H 0.0827 0.5809 0.8278 0.038 Uiso 1 1 calc R U . . .
C12 C 0.2378(3) 0.5712(2) 0.89070(17) 0.0403(8) Uani 1 1 d . . . . .
H12A H 0.2717 0.5252 0.8654 0.048 Uiso 1 1 calc R U . . .
H12B H 0.3009 0.6126 0.9109 0.048 Uiso 1 1 calc R U . . .
C13 C 0.1862(4) 0.5238(3) 0.94298(17) 0.0471(9) Uani 1 1 d . . . . .
H13A H 0.1301 0.4770 0.9229 0.057 Uiso 1 1 calc R U . . .
H13B H 0.2490 0.4927 0.9731 0.057 Uiso 1 1 calc R U . . .
C14 C 0.1251(3) 0.5901(3) 0.98024(17) 0.0462(9) Uani 1 1 d . . . . .
H14A H 0.1834 0.6313 1.0056 0.055 Uiso 1 1 calc R U . . .
H14B H 0.0869 0.5559 1.0108 0.055 Uiso 1 1 calc R U . . .
C15 C 0.0348(3) 0.6466(3) 0.93620(18) 0.0492(9) Uani 1 1 d . . . . .
H15A H 0.0021 0.6926 0.9621 0.059 Uiso 1 1 calc R U . . .
H15B H -0.0294 0.6066 0.9155 0.059 Uiso 1 1 calc R U . . .
C16 C 0.0876(3) 0.6948(3) 0.88404(17) 0.0440(9) Uani 1 1 d . . . . .
H16A H 0.0260 0.7279 0.8545 0.053 Uiso 1 1 calc R U . . .
H16B H 0.1462 0.7396 0.9044 0.053 Uiso 1 1 calc R U . . .
C17 C 0.0771(3) 0.7304(2) 0.72860(16) 0.0348(7) Uani 1 1 d . . . . .
H17 H 0.0492 0.7768 0.7568 0.042 Uiso 1 1 calc R U . . .
C18 C -0.0229(3) 0.6660(3) 0.7041(2) 0.0539(11) Uani 1 1 d . . . . .
H18A H -0.0491 0.6372 0.7412 0.065 Uiso 1 1 calc R U . . .
H18B H 0.0043 0.6173 0.6782 0.065 Uiso 1 1 calc R U . . .
C19 C -0.1247(3) 0.7160(4) 0.6630(2) 0.0629(13) Uani 1 1 d . . . . .
H19A H -0.1873 0.6720 0.6467 0.076 Uiso 1 1 calc R U . . .
H19B H -0.1561 0.7615 0.6898 0.076 Uiso 1 1 calc R U . . .
C20 C -0.0870(3) 0.7637(3) 0.6064(2) 0.0568(11) Uani 1 1 d . . . . .
H20A H -0.0606 0.7181 0.5778 0.068 Uiso 1 1 calc R U . . .
H20B H -0.1535 0.7973 0.5812 0.068 Uiso 1 1 calc R U . . .
C21 C 0.0108(3) 0.8291(3) 0.6311(2) 0.0550(11) Uani 1 1 d . . . . .
H21A H -0.0176 0.8770 0.6573 0.066 Uiso 1 1 calc R U . . .
H21B H 0.0365 0.8590 0.5942 0.066 Uiso 1 1 calc R U . . .
C22 C 0.1128(3) 0.7802(3) 0.67183(18) 0.0434(9) Uani 1 1 d . . . . .
H22A H 0.1745 0.8249 0.6883 0.052 Uiso 1 1 calc R U . . .
H22B H 0.1452 0.7358 0.6447 0.052 Uiso 1 1 calc R U . . .
C23 C 0.4845(3) 0.7187(2) 0.65478(15) 0.0285(6) Uani 1 1 d . . . . .
H23 H 0.5329 0.6698 0.6401 0.034 Uiso 1 1 calc R U . . .
C24 C 0.3796(3) 0.7318(2) 0.60028(15) 0.0345(7) Uani 1 1 d . . . . .
H24A H 0.3336 0.6749 0.5941 0.041 Uiso 1 1 calc R U . . .
H24B H 0.3293 0.7807 0.6121 0.041 Uiso 1 1 calc R U . . .
C25 C 0.4187(3) 0.7569(3) 0.53741(17) 0.0443(9) Uani 1 1 d . . . . .
H25A H 0.4634 0.7058 0.5237 0.053 Uiso 1 1 calc R U . . .
H25B H 0.3497 0.7674 0.5033 0.053 Uiso 1 1 calc R U . . .
C26 C 0.4933(4) 0.8416(3) 0.54577(19) 0.0521(10) Uani 1 1 d . . . . .
H26A H 0.4461 0.8941 0.5551 0.063 Uiso 1 1 calc R U . . .
H26B H 0.5211 0.8545 0.5052 0.063 Uiso 1 1 calc R U . . .
C27 C 0.5968(3) 0.8299(3) 0.6003(2) 0.0494(9) Uani 1 1 d . . . . .
H27A H 0.6415 0.8874 0.6062 0.059 Uiso 1 1 calc R U . . .
H27B H 0.6482 0.7818 0.5886 0.059 Uiso 1 1 calc R U . . .
C28 C 0.5604(3) 0.8044(2) 0.66390(17) 0.0388(8) Uani 1 1 d . . . . .
H28A H 0.5164 0.8553 0.6786 0.047 Uiso 1 1 calc R U . . .
H28B H 0.6303 0.7932 0.6973 0.047 Uiso 1 1 calc R U . . .
C29 C 0.5762(3) 0.6412(2) 0.78126(15) 0.0315(7) Uani 1 1 d . . . . .
H29 H 0.6262 0.6966 0.7903 0.038 Uiso 1 1 calc R U . . .
C30 C 0.6431(3) 0.5699(3) 0.75047(18) 0.0409(8) Uani 1 1 d . . . . .
H30A H 0.6635 0.5950 0.7106 0.049 Uiso 1 1 calc R U . . .
H30B H 0.5932 0.5158 0.7386 0.049 Uiso 1 1 calc R U . . .
C31 C 0.7541(3) 0.5413(3) 0.7966(2) 0.0499(10) Uani 1 1 d . . . . .
H31A H 0.7946 0.4939 0.7759 0.060 Uiso 1 1 calc R U . . .
H31B H 0.8067 0.5944 0.8059 0.060 Uiso 1 1 calc R U . . .
C32 C 0.7270(3) 0.5047(3) 0.85916(18) 0.0451(9) Uani 1 1 d . . . . .
H32A H 0.8004 0.4893 0.8888 0.054 Uiso 1 1 calc R U . . .
H32B H 0.6803 0.4484 0.8505 0.054 Uiso 1 1 calc R U . . .
C33 C 0.6604(3) 0.5745(3) 0.89084(18) 0.0452(9) Uani 1 1 d . . . . .
H33A H 0.7109 0.6277 0.9043 0.054 Uiso 1 1 calc R U . . .
H33B H 0.6389 0.5475 0.9299 0.054 Uiso 1 1 calc R U . . .
C34 C 0.5507(3) 0.6058(3) 0.84542(16) 0.0390(8) Uani 1 1 d . . . . .
H34A H 0.5132 0.6547 0.8665 0.047 Uiso 1 1 calc R U . . .
H34B H 0.4955 0.5542 0.8369 0.047 Uiso 1 1 calc R U . . .
Cl1 Cl 0.10242(19) 0.61021(15) 0.50341(13) 0.1301(7) Uani 1 1 d . U . . .
Cl2 Cl 0.2399(3) 0.5334(2) 0.41868(16) 0.1882(12) Uani 1 1 d . U . . .
C35 C 0.1778(8) 0.5174(7) 0.4825(5) 0.153(2) Uani 1 1 d . U . . .
H35A H 0.2388 0.5008 0.5197 0.184 Uiso 1 1 calc R U . . .
H35B H 0.1236 0.4653 0.4736 0.184 Uiso 1 1 calc R U . . .
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'
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'
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
C8 Pd1 C1 80.19(14) . . ?
C8 Pd1 P1 92.42(10) . . ?
C1 Pd1 P1 169.66(9) . . ?
C8 Pd1 P2 174.92(11) . . ?
C1 Pd1 P2 102.04(9) . . ?
P1 Pd1 P2 85.92(3) . . ?
C11 P1 C9 105.60(15) . . ?
C11 P1 C17 103.98(14) . . ?
C9 P1 C17 105.08(16) . . ?
C11 P1 Pd1 117.23(11) . . ?
C9 P1 Pd1 110.19(10) . . ?
C17 P1 Pd1 113.75(11) . . ?
C23 P2 C29 104.41(14) . . ?
C23 P2 C10 103.48(14) . . ?
C29 P2 C10 103.29(15) . . ?
C23 P2 Pd1 119.96(10) . . ?
C29 P2 Pd1 115.26(10) . . ?
C10 P2 Pd1 108.64(10) . . ?
C2 C1 C6 116.1(3) . . ?
C2 C1 Pd1 131.5(3) . . ?
C6 C1 Pd1 112.2(2) . . ?
C1 C2 C3 122.4(3) . . ?
C1 C2 H2 118.8 . . ?
C3 C2 H2 118.8 . . ?
C4 C3 C2 120.2(4) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C3 C4 C5 119.5(3) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
C4 C5 C6 120.5(4) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C5 C6 C1 121.4(3) . . ?
C5 C6 C7 124.3(3) . . ?
C1 C6 C7 114.3(3) . . ?
C8 C7 C6 117.9(3) . . ?
C8 C7 H7 121.0 . . ?
C6 C7 H7 121.0 . . ?
C7 C8 Pd1 115.2(3) . . ?
C7 C8 H8 122.4 . . ?
Pd1 C8 H8 122.4 . . ?
C10 C9 P1 111.9(2) . . ?
C10 C9 H9A 109.2 . . ?
P1 C9 H9A 109.2 . . ?
C10 C9 H9B 109.2 . . ?
P1 C9 H9B 109.2 . . ?
H9A C9 H9B 107.9 . . ?
C9 C10 P2 113.4(2) . . ?
C9 C10 H10A 108.9 . . ?
P2 C10 H10A 108.9 . . ?
C9 C10 H10B 108.9 . . ?
P2 C10 H10B 108.9 . . ?
H10A C10 H10B 107.7 . . ?
C12 C11 C16 110.7(3) . . ?
C12 C11 P1 110.7(2) . . ?
C16 C11 P1 116.1(2) . . ?
C12 C11 H11 106.2 . . ?
C16 C11 H11 106.2 . . ?
P1 C11 H11 106.2 . . ?
C13 C12 C11 110.7(3) . . ?
C13 C12 H12A 109.5 . . ?
C11 C12 H12A 109.5 . . ?
C13 C12 H12B 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 108.1 . . ?
C14 C13 C12 111.9(3) . . ?
C14 C13 H13A 109.2 . . ?
C12 C13 H13A 109.2 . . ?
C14 C13 H13B 109.2 . . ?
C12 C13 H13B 109.2 . . ?
H13A C13 H13B 107.9 . . ?
C13 C14 C15 112.1(3) . . ?
C13 C14 H14A 109.2 . . ?
C15 C14 H14A 109.2 . . ?
C13 C14 H14B 109.2 . . ?
C15 C14 H14B 109.2 . . ?
H14A C14 H14B 107.9 . . ?
C14 C15 C16 111.3(3) . . ?
C14 C15 H15A 109.4 . . ?
C16 C15 H15A 109.4 . . ?
C14 C15 H15B 109.4 . . ?
C16 C15 H15B 109.4 . . ?
H15A C15 H15B 108.0 . . ?
C11 C16 C15 110.3(3) . . ?
C11 C16 H16A 109.6 . . ?
C15 C16 H16A 109.6 . . ?
C11 C16 H16B 109.6 . . ?
C15 C16 H16B 109.6 . . ?
H16A C16 H16B 108.1 . . ?
C18 C17 C22 109.7(3) . . ?
C18 C17 P1 111.8(2) . . ?
C22 C17 P1 111.0(2) . . ?
C18 C17 H17 108.0 . . ?
C22 C17 H17 108.0 . . ?
P1 C17 H17 108.0 . . ?
C17 C18 C19 111.4(3) . . ?
C17 C18 H18A 109.3 . . ?
C19 C18 H18A 109.3 . . ?
C17 C18 H18B 109.3 . . ?
C19 C18 H18B 109.3 . . ?
H18A C18 H18B 108.0 . . ?
C20 C19 C18 111.0(3) . . ?
C20 C19 H19A 109.4 . . ?
C18 C19 H19A 109.4 . . ?
C20 C19 H19B 109.4 . . ?
C18 C19 H19B 109.4 . . ?
H19A C19 H19B 108.0 . . ?
C21 C20 C19 109.5(4) . . ?
C21 C20 H20A 109.8 . . ?
C19 C20 H20A 109.8 . . ?
C21 C20 H20B 109.8 . . ?
C19 C20 H20B 109.8 . . ?
H20A C20 H20B 108.2 . . ?
C20 C21 C22 111.1(3) . . ?
C20 C21 H21A 109.4 . . ?
C22 C21 H21A 109.4 . . ?
C20 C21 H21B 109.4 . . ?
C22 C21 H21B 109.4 . . ?
H21A C21 H21B 108.0 . . ?
C21 C22 C17 111.6(3) . . ?
C21 C22 H22A 109.3 . . ?
C17 C22 H22A 109.3 . . ?
C21 C22 H22B 109.3 . . ?
C17 C22 H22B 109.3 . . ?
H22A C22 H22B 108.0 . . ?
C24 C23 C28 110.9(3) . . ?
C24 C23 P2 110.9(2) . . ?
C28 C23 P2 115.7(2) . . ?
C24 C23 H23 106.2 . . ?
C28 C23 H23 106.2 . . ?
P2 C23 H23 106.2 . . ?
C25 C24 C23 110.8(3) . . ?
C25 C24 H24A 109.5 . . ?
C23 C24 H24A 109.5 . . ?
C25 C24 H24B 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 108.1 . . ?
C26 C25 C24 111.0(3) . . ?
C26 C25 H25A 109.4 . . ?
C24 C25 H25A 109.4 . . ?
C26 C25 H25B 109.4 . . ?
C24 C25 H25B 109.4 . . ?
H25A C25 H25B 108.0 . . ?
C25 C26 C27 111.0(3) . . ?
C25 C26 H26A 109.4 . . ?
C27 C26 H26A 109.4 . . ?
C25 C26 H26B 109.4 . . ?
C27 C26 H26B 109.4 . . ?
H26A C26 H26B 108.0 . . ?
C26 C27 C28 112.3(3) . . ?
C26 C27 H27A 109.1 . . ?
C28 C27 H27A 109.1 . . ?
C26 C27 H27B 109.1 . . ?
C28 C27 H27B 109.1 . . ?
H27A C27 H27B 107.9 . . ?
C27 C28 C23 110.0(3) . . ?
C27 C28 H28A 109.7 . . ?
C23 C28 H28A 109.7 . . ?
C27 C28 H28B 109.7 . . ?
C23 C28 H28B 109.7 . . ?
H28A C28 H28B 108.2 . . ?
C30 C29 C34 110.2(3) . . ?
C30 C29 P2 112.4(2) . . ?
C34 C29 P2 109.8(2) . . ?
C30 C29 H29 108.1 . . ?
C34 C29 H29 108.1 . . ?
P2 C29 H29 108.1 . . ?
C29 C30 C31 111.1(3) . . ?
C29 C30 H30A 109.4 . . ?
C31 C30 H30A 109.4 . . ?
C29 C30 H30B 109.4 . . ?
C31 C30 H30B 109.4 . . ?
H30A C30 H30B 108.0 . . ?
C32 C31 C30 111.2(3) . . ?
C32 C31 H31A 109.4 . . ?
C30 C31 H31A 109.4 . . ?
C32 C31 H31B 109.4 . . ?
C30 C31 H31B 109.4 . . ?
H31A C31 H31B 108.0 . . ?
C31 C32 C33 110.8(3) . . ?
C31 C32 H32A 109.5 . . ?
C33 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C33 C32 H32B 109.5 . . ?
H32A C32 H32B 108.1 . . ?
C32 C33 C34 111.7(3) . . ?
C32 C33 H33A 109.3 . . ?
C34 C33 H33A 109.3 . . ?
C32 C33 H33B 109.3 . . ?
C34 C33 H33B 109.3 . . ?
H33A C33 H33B 107.9 . . ?
C33 C34 C29 112.2(3) . . ?
C33 C34 H34A 109.2 . . ?
C29 C34 H34A 109.2 . . ?
C33 C34 H34B 109.2 . . ?
C29 C34 H34B 109.2 . . ?
H34A C34 H34B 107.9 . . ?
Cl2 C35 Cl1 114.7(6) . . ?
Cl2 C35 H35A 108.6 . . ?
Cl1 C35 H35A 108.6 . . ?
Cl2 C35 H35B 108.6 . . ?
Cl1 C35 H35B 108.6 . . ?
H35A C35 H35B 107.6 . . ?
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 C8 2.050(3) . ?
Pd1 C1 2.090(3) . ?
Pd1 P1 2.2858(8) . ?
Pd1 P2 2.3235(8) . ?
P1 C11 1.835(3) . ?
P1 C9 1.844(3) . ?
P1 C17 1.846(3) . ?
P2 C23 1.844(3) . ?
P2 C29 1.849(3) . ?
P2 C10 1.857(3) . ?
C1 C2 1.385(5) . ?
C1 C6 1.423(5) . ?
C2 C3 1.401(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.369(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.384(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.388(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.453(5) . ?
C7 C8 1.330(5) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C10 1.540(4) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.528(5) . ?
C11 C16 1.529(5) . ?
C11 H11 1.0000 . ?
C12 C13 1.524(5) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.514(6) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.518(6) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.535(5) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.519(5) . ?
C17 C22 1.529(4) . ?
C17 H17 1.0000 . ?
C18 C19 1.527(5) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.520(6) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.512(6) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.517(5) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.531(4) . ?
C23 C28 1.532(4) . ?
C23 H23 1.0000 . ?
C24 C25 1.530(4) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.511(6) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.518(6) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.530(5) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.526(5) . ?
C29 C34 1.533(4) . ?
C29 H29 1.0000 . ?
C30 C31 1.532(5) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.514(5) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.518(5) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.524(5) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
Cl1 C35 1.726(10) . ?
Cl2 C35 1.664(9) . ?
C35 H35A 0.9900 . ?
C35 H35B 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
C35 H35B Cl1 0.99 2.99 3.841(10) 144.2 3_566
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
C6 C1 C2 C3 0.0(5) . . . . ?
Pd1 C1 C2 C3 -173.6(3) . . . . ?
C1 C2 C3 C4 -0.2(6) . . . . ?
C2 C3 C4 C5 0.6(7) . . . . ?
C3 C4 C5 C6 -0.8(7) . . . . ?
C4 C5 C6 C1 0.6(6) . . . . ?
C4 C5 C6 C7 179.3(4) . . . . ?
C2 C1 C6 C5 -0.2(5) . . . . ?
Pd1 C1 C6 C5 174.7(3) . . . . ?
C2 C1 C6 C7 -179.0(3) . . . . ?
Pd1 C1 C6 C7 -4.1(4) . . . . ?
C5 C6 C7 C8 -175.6(4) . . . . ?
C1 C6 C7 C8 3.2(6) . . . . ?
C6 C7 C8 Pd1 -0.5(5) . . . . ?
C11 P1 C9 C10 157.1(2) . . . . ?
C17 P1 C9 C10 -93.4(2) . . . . ?
Pd1 P1 C9 C10 29.6(3) . . . . ?
P1 C9 C10 P2 -35.2(3) . . . . ?
C23 P2 C10 C9 153.9(2) . . . . ?
C29 P2 C10 C9 -97.5(2) . . . . ?
Pd1 P2 C10 C9 25.4(3) . . . . ?
C9 P1 C11 C12 -70.9(3) . . . . ?
C17 P1 C11 C12 178.7(2) . . . . ?
Pd1 P1 C11 C12 52.2(3) . . . . ?
C9 P1 C11 C16 56.4(3) . . . . ?
C17 P1 C11 C16 -53.9(3) . . . . ?
Pd1 P1 C11 C16 179.6(2) . . . . ?
C16 C11 C12 C13 57.0(4) . . . . ?
P1 C11 C12 C13 -172.6(3) . . . . ?
C11 C12 C13 C14 -55.0(4) . . . . ?
C12 C13 C14 C15 53.7(4) . . . . ?
C13 C14 C15 C16 -54.1(5) . . . . ?
C12 C11 C16 C15 -57.5(4) . . . . ?
P1 C11 C16 C15 175.1(3) . . . . ?
C14 C15 C16 C11 55.8(4) . . . . ?
C11 P1 C17 C18 -62.5(3) . . . . ?
C9 P1 C17 C18 -173.2(3) . . . . ?
Pd1 P1 C17 C18 66.2(3) . . . . ?
C11 P1 C17 C22 174.6(3) . . . . ?
C9 P1 C17 C22 63.9(3) . . . . ?
Pd1 P1 C17 C22 -56.7(3) . . . . ?
C22 C17 C18 C19 -55.2(4) . . . . ?
P1 C17 C18 C19 -178.8(3) . . . . ?
C17 C18 C19 C20 57.3(5) . . . . ?
C18 C19 C20 C21 -57.6(5) . . . . ?
C19 C20 C21 C22 57.7(5) . . . . ?
C20 C21 C22 C17 -57.4(5) . . . . ?
C18 C17 C22 C21 55.3(4) . . . . ?
P1 C17 C22 C21 179.4(3) . . . . ?
C29 P2 C23 C24 168.6(2) . . . . ?
C10 P2 C23 C24 -83.6(2) . . . . ?
Pd1 P2 C23 C24 37.6(3) . . . . ?
C29 P2 C23 C28 -64.0(3) . . . . ?
C10 P2 C23 C28 43.8(3) . . . . ?
Pd1 P2 C23 C28 164.97(19) . . . . ?
C28 C23 C24 C25 57.0(4) . . . . ?
P2 C23 C24 C25 -173.0(2) . . . . ?
C23 C24 C25 C26 -57.0(4) . . . . ?
C24 C25 C26 C27 56.0(4) . . . . ?
C25 C26 C27 C28 -55.8(4) . . . . ?
C26 C27 C28 C23 55.3(4) . . . . ?
C24 C23 C28 C27 -55.6(4) . . . . ?
P2 C23 C28 C27 177.0(2) . . . . ?
C23 P2 C29 C30 -58.7(3) . . . . ?
C10 P2 C29 C30 -166.6(2) . . . . ?
Pd1 P2 C29 C30 75.0(2) . . . . ?
C23 P2 C29 C34 178.3(2) . . . . ?
C10 P2 C29 C34 70.4(3) . . . . ?
Pd1 P2 C29 C34 -48.0(3) . . . . ?
C34 C29 C30 C31 -55.4(4) . . . . ?
P2 C29 C30 C31 -178.2(2) . . . . ?
C29 C30 C31 C32 57.5(4) . . . . ?
C30 C31 C32 C33 -56.7(5) . . . . ?
C31 C32 C33 C34 55.1(4) . . . . ?
C32 C33 C34 C29 -54.3(4) . . . . ?
C30 C29 C34 C33 54.1(4) . . . . ?
P2 C29 C34 C33 178.4(2) . . . . ?
