#------------------------------------------------------------------------------
#$Date: 2022-03-05 00:24:51 +0200 (Sat, 05 Mar 2022) $
#$Revision: 273428 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/15/85/7158500.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_7158500
loop_
_publ_author_name
'Ng, Shan Shan'
'Chen, Zicong'
'Yuen, On Ying'
'So, Chau Ming'
_publ_section_title
;
 An indole-amide-based phosphine ligand enabling a general
 palladium-catalyzed sterically hindered Suzuki-Miyaura cross-coupling
 reaction.
;
_journal_issue                   7
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              1373
_journal_page_last               1378
_journal_paper_doi               10.1039/d1ob02294f
_journal_volume                  20
_journal_year                    2022
_chemical_formula_moiety         'C35 H50 Cl N2 O P Pd, C H2 Cl2'
_chemical_formula_sum            'C36 H52 Cl3 N2 O P Pd'
_chemical_formula_weight         772.51
_chemical_name_common            SCM2105
_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-11-20 deposited with the CCDC.	2022-01-18 downloaded from the CCDC.
;
_cell_angle_alpha                93.8303(14)
_cell_angle_beta                 97.7328(14)
_cell_angle_gamma                110.1124(13)
_cell_formula_units_Z            2
_cell_length_a                   11.0002(5)
_cell_length_b                   12.8129(5)
_cell_length_c                   14.2811(6)
_cell_measurement_reflns_used    9309
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      27.71
_cell_measurement_theta_min      2.49
_cell_volume                     1859.03(14)
_computing_cell_refinement       'Bruker APEX3'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT V8.40B'
_computing_molecular_graphics    'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      297(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker Photon III CMOS area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0230
_diffrn_reflns_av_unetI/netI     0.0126
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            96713
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.741
_diffrn_reflns_theta_min         2.000
_diffrn_source                   'Micro-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.788
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6503
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.380
_exptl_crystal_description       Prism
_exptl_crystal_F_000             804
_exptl_crystal_size_max          0.680
_exptl_crystal_size_mid          0.360
_exptl_crystal_size_min          0.280
_refine_diff_density_max         0.753
_refine_diff_density_min         -0.788
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     403
_refine_ls_number_reflns         8667
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0275
_refine_ls_R_factor_gt           0.0256
_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)+(0.0274P)²+1.2271P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0647
_refine_ls_wR_factor_ref         0.0663
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8225
_reflns_number_total             8667
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ob02294f2.cif
_cod_data_source_block           SCM2105
_cod_depositor_comments          'Adding full bibliography for 7158500.cif.'
_cod_database_code               7158500
_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   0.616
_shelx_estimated_absorpt_t_max   0.810
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
P1 P 0.71073(4) 0.84031(3) 0.27399(3) 0.02692(8) Uani 1 1 d . . . . .
O1 O 0.56273(11) 0.60476(10) 0.14511(10) 0.0379(3) Uani 1 1 d . . . . .
Pd1 Pd 0.76006(2) 0.69603(2) 0.21199(2) 0.02887(4) Uani 1 1 d . . . . .
Cl1 Cl 0.80492(5) 0.53925(4) 0.15240(4) 0.04666(11) Uani 1 1 d . . . . .
Cl2 Cl 0.79306(12) 0.48682(10) 0.47286(8) 0.1227(4) Uani 1 1 d . . . . .
Cl3 Cl 0.80785(17) 0.32314(10) 0.32937(11) 0.1459(5) Uani 1 1 d . . . . .
N1 N 0.38570(14) 0.77428(11) 0.08223(10) 0.0320(3) Uani 1 1 d . . . . .
N2 N 0.35171(13) 0.54718(11) 0.16234(10) 0.0304(3) Uani 1 1 d . . . . .
C1 C 0.94489(17) 0.76056(15) 0.27778(14) 0.0379(4) Uani 1 1 d . . . . .
C2 C 0.9738(2) 0.75525(17) 0.37533(15) 0.0472(4) Uani 1 1 d . . . . .
H2A H 0.905632 0.727646 0.409501 0.057 Uiso 1 1 calc R U . . .
C3 C 1.1028(3) 0.7906(2) 0.42182(19) 0.0649(7) Uani 1 1 d . . . . .
H3A H 1.120996 0.785641 0.486532 0.078 Uiso 1 1 calc R U . . .
C4 C 1.2032(2) 0.8328(2) 0.3718(2) 0.0734(8) Uani 1 1 d . . . . .
H4A H 1.289808 0.858134 0.402989 0.088 Uiso 1 1 calc R U . . .
C5 C 1.1769(2) 0.8377(2) 0.2768(2) 0.0674(7) Uani 1 1 d . . . . .
H5A H 1.246266 0.866834 0.244013 0.081 Uiso 1 1 calc R U . . .
C6 C 1.04761(19) 0.80010(18) 0.22691(17) 0.0505(5) Uani 1 1 d . . . . .
C7 C 1.0252(3) 0.8005(3) 0.1209(2) 0.0709(7) Uani 1 1 d . . . . .
H7A H 0.938202 0.799851 0.100175 0.106 Uiso 1 1 calc R U . . .
H7B H 1.034702 0.735320 0.090463 0.106 Uiso 1 1 calc R U . . .
H7C H 1.088347 0.866583 0.104410 0.106 Uiso 1 1 calc R U . . .
C8 C 0.68028(16) 0.82695(13) 0.39695(11) 0.0311(3) Uani 1 1 d . . . . .
H8A H 0.765259 0.842635 0.437595 0.037 Uiso 1 1 calc R U . . .
C9 C 0.6198(2) 0.90840(16) 0.43553(14) 0.0425(4) Uani 1 1 d . . . . .
H9A H 0.538312 0.898669 0.393991 0.051 Uiso 1 1 calc R U . . .
H9B H 0.679254 0.984637 0.435944 0.051 Uiso 1 1 calc R U . . .
C10 C 0.5926(2) 0.8892(2) 0.53641(15) 0.0543(5) Uani 1 1 d . . . . .
H10A H 0.675264 0.908043 0.579360 0.065 Uiso 1 1 calc R U . . .
H10B H 0.548692 0.938410 0.557113 0.065 Uiso 1 1 calc R U . . .
C11 C 0.5079(2) 0.7689(2) 0.54170(16) 0.0581(6) Uani 1 1 d . . . . .
H11A H 0.497204 0.759003 0.607229 0.070 Uiso 1 1 calc R U . . .
H11B H 0.421602 0.752384 0.504333 0.070 Uiso 1 1 calc R U . . .
C12 C 0.5690(2) 0.68857(18) 0.50468(15) 0.0508(5) Uani 1 1 d . . . . .
H12A H 0.510527 0.612237 0.505376 0.061 Uiso 1 1 calc R U . . .
H12B H 0.650967 0.699774 0.546217 0.061 Uiso 1 1 calc R U . . .
C13 C 0.59514(19) 0.70590(15) 0.40377(13) 0.0403(4) Uani 1 1 d . . . . .
H13A H 0.512145 0.686404 0.361065 0.048 Uiso 1 1 calc R U . . .
H13B H 0.638921 0.656374 0.383569 0.048 Uiso 1 1 calc R U . . .
C14 C 0.82523(16) 0.98494(14) 0.27526(13) 0.0357(3) Uani 1 1 d . . . . .
H14A H 0.778012 1.034800 0.289793 0.043 Uiso 1 1 calc R U . . .
C15 C 0.94911(19) 1.01919(16) 0.35112(15) 0.0455(4) Uani 1 1 d . . . . .
H15A H 0.924410 1.012060 0.413732 0.055 Uiso 1 1 calc R U . . .
H15B H 0.997067 0.969697 0.340746 0.055 Uiso 1 1 calc R U . . .
C16 C 1.0366(2) 1.13956(19) 0.3468(2) 0.0650(7) Uani 1 1 d . . . . .
H16A H 0.991310 1.189411 0.363032 0.078 Uiso 1 1 calc R U . . .
H16B H 1.116167 1.158713 0.393244 0.078 Uiso 1 1 calc R U . . .
C17 C 1.0721(3) 1.1561(3) 0.2500(3) 0.0884(10) Uani 1 1 d . . . . .
H17A H 1.123730 1.110856 0.235791 0.106 Uiso 1 1 calc R U . . .
H17B H 1.125555 1.233993 0.249251 0.106 Uiso 1 1 calc R U . . .
C18 C 0.9500(3) 1.1238(2) 0.1739(2) 0.0788(8) Uani 1 1 d . . . . .
H18A H 0.975779 1.131470 0.111651 0.095 Uiso 1 1 calc R U . . .
H18B H 0.902903 1.173975 0.184329 0.095 Uiso 1 1 calc R U . . .
C19 C 0.8599(2) 1.00322(18) 0.17650(15) 0.0519(5) Uani 1 1 d . . . . .
H19A H 0.779942 0.986334 0.130846 0.062 Uiso 1 1 calc R U . . .
H19B H 0.903169 0.952488 0.158285 0.062 Uiso 1 1 calc R U . . .
C20 C 0.55922(15) 0.83895(13) 0.20349(11) 0.0287(3) Uani 1 1 d . . . . .
C21 C 0.51849(16) 0.93119(13) 0.17768(12) 0.0319(3) Uani 1 1 d . . . . .
C22 C 0.5540(2) 1.04465(15) 0.21256(15) 0.0439(4) Uani 1 1 d . . . . .
H22A H 0.618999 1.076246 0.265669 0.053 Uiso 1 1 calc R U . . .
C23 C 0.4918(2) 1.10855(17) 0.16757(18) 0.0539(5) Uani 1 1 d . . . . .
H23A H 0.515284 1.183528 0.191038 0.065 Uiso 1 1 calc R U . . .
C24 C 0.3942(2) 1.06367(18) 0.08751(17) 0.0539(5) Uani 1 1 d . . . . .
H24A H 0.356213 1.109719 0.057191 0.065 Uiso 1 1 calc R U . . .
C25 C 0.3537(2) 0.95281(16) 0.05308(15) 0.0440(4) Uani 1 1 d . . . . .
H25A H 0.287944 0.922132 0.000228 0.053 Uiso 1 1 calc R U . . .
C26 C 0.41468(16) 0.88759(14) 0.10030(12) 0.0330(3) Uani 1 1 d . . . . .
C27 C 0.2993(2) 0.70505(16) -0.00263(13) 0.0440(4) Uani 1 1 d . . . . .
H27A H 0.210086 0.697028 0.001214 0.066 Uiso 1 1 calc R U . . .
H27B H 0.306977 0.632562 -0.006901 0.066 Uiso 1 1 calc R U . . .
H27C H 0.323788 0.739969 -0.058062 0.066 Uiso 1 1 calc R U . . .
C28 C 0.47058(15) 0.74527(13) 0.14547(11) 0.0281(3) Uani 1 1 d . . . . .
C29 C 0.46207(15) 0.62706(13) 0.15059(11) 0.0276(3) Uani 1 1 d . . . . .
C30 C 0.22999(17) 0.56606(16) 0.17915(14) 0.0393(4) Uani 1 1 d . . . . .
H30A H 0.241308 0.643494 0.168938 0.047 Uiso 1 1 calc R U . . .
C31 C 0.2083(2) 0.5527(2) 0.28156(17) 0.0593(6) Uani 1 1 d . . . . .
H31A H 0.283530 0.603283 0.324385 0.089 Uiso 1 1 calc R U . . .
H31B H 0.195763 0.477104 0.293412 0.089 Uiso 1 1 calc R U . . .
H31C H 0.131821 0.569191 0.291355 0.089 Uiso 1 1 calc R U . . .
C32 C 0.1100(2) 0.4893(2) 0.10887(18) 0.0563(5) Uani 1 1 d . . . . .
H32A H 0.130633 0.490206 0.045648 0.084 Uiso 1 1 calc R U . . .
H32B H 0.038176 0.515234 0.111319 0.084 Uiso 1 1 calc R U . . .
H32C H 0.085779 0.414359 0.125487 0.084 Uiso 1 1 calc R U . . .
C33 C 0.35011(18) 0.43064(14) 0.16736(14) 0.0383(4) Uani 1 1 d . . . . .
H33A H 0.261278 0.385276 0.176120 0.046 Uiso 1 1 calc R U . . .
C34 C 0.4431(3) 0.42116(19) 0.25267(17) 0.0605(6) Uani 1 1 d . . . . .
H34A H 0.431691 0.459790 0.308876 0.091 Uiso 1 1 calc R U . . .
H34B H 0.532074 0.454045 0.242307 0.091 Uiso 1 1 calc R U . . .
H34C H 0.424103 0.343659 0.260647 0.091 Uiso 1 1 calc R U . . .
C35 C 0.3720(3) 0.38057(17) 0.07440(17) 0.0566(5) Uani 1 1 d . . . . .
H35A H 0.318650 0.395662 0.022003 0.085 Uiso 1 1 calc R U . . .
H35B H 0.348458 0.301100 0.074125 0.085 Uiso 1 1 calc R U . . .
H35C H 0.462889 0.413326 0.068382 0.085 Uiso 1 1 calc R U . . .
C36 C 0.8535(4) 0.4612(3) 0.3728(2) 0.1051(12) Uani 1 1 d . . . . .
H36A H 0.824916 0.499945 0.323224 0.126 Uiso 1 1 calc R U . . .
H36B H 0.948631 0.493068 0.386891 0.126 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'
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'
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
C20 P1 C8 106.79(7) . . ?
C20 P1 C14 103.43(7) . . ?
C8 P1 C14 105.96(8) . . ?
C20 P1 Pd1 108.25(5) . . ?
C8 P1 Pd1 112.10(5) . . ?
C14 P1 Pd1 119.37(6) . . ?
C29 O1 Pd1 128.93(10) . . ?
C1 Pd1 O1 172.07(6) . . ?
C1 Pd1 P1 92.81(5) . . ?
O1 Pd1 P1 93.48(3) . . ?
C1 Pd1 Cl1 88.16(5) . . ?
O1 Pd1 Cl1 85.32(3) . . ?
P1 Pd1 Cl1 177.002(17) . . ?
C28 N1 C26 108.14(13) . . ?
C28 N1 C27 126.79(14) . . ?
C26 N1 C27 123.81(14) . . ?
C29 N2 C30 124.84(14) . . ?
C29 N2 C33 119.06(14) . . ?
C30 N2 C33 115.90(13) . . ?
C6 C1 C2 119.12(18) . . ?
C6 C1 Pd1 121.04(15) . . ?
C2 C1 Pd1 119.46(15) . . ?
C3 C2 C1 120.9(2) . . ?
C3 C2 H2A 119.6 . . ?
C1 C2 H2A 119.6 . . ?
C4 C3 C2 119.6(2) . . ?
C4 C3 H3A 120.2 . . ?
C2 C3 H3A 120.2 . . ?
C5 C4 C3 120.3(2) . . ?
C5 C4 H4A 119.9 . . ?
C3 C4 H4A 119.9 . . ?
C4 C5 C6 121.7(2) . . ?
C4 C5 H5A 119.1 . . ?
C6 C5 H5A 119.1 . . ?
C1 C6 C5 118.3(2) . . ?
C1 C6 C7 122.48(19) . . ?
C5 C6 C7 119.1(2) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C9 C8 C13 110.86(15) . . ?
C9 C8 P1 114.35(12) . . ?
C13 C8 P1 109.20(11) . . ?
C9 C8 H8A 107.4 . . ?
C13 C8 H8A 107.4 . . ?
P1 C8 H8A 107.4 . . ?
C8 C9 C10 111.26(16) . . ?
C8 C9 H9A 109.4 . . ?
C10 C9 H9A 109.4 . . ?
C8 C9 H9B 109.4 . . ?
C10 C9 H9B 109.4 . . ?
H9A C9 H9B 108.0 . . ?
C11 C10 C9 111.86(18) . . ?
C11 C10 H10A 109.2 . . ?
C9 C10 H10A 109.2 . . ?
C11 C10 H10B 109.2 . . ?
C9 C10 H10B 109.2 . . ?
H10A C10 H10B 107.9 . . ?
C12 C11 C10 111.07(18) . . ?
C12 C11 H11A 109.4 . . ?
C10 C11 H11A 109.4 . . ?
C12 C11 H11B 109.4 . . ?
C10 C11 H11B 109.4 . . ?
H11A C11 H11B 108.0 . . ?
C11 C12 C13 111.28(17) . . ?
C11 C12 H12A 109.4 . . ?
C13 C12 H12A 109.4 . . ?
C11 C12 H12B 109.4 . . ?
C13 C12 H12B 109.4 . . ?
H12A C12 H12B 108.0 . . ?
C12 C13 C8 111.82(15) . . ?
C12 C13 H13A 109.3 . . ?
C8 C13 H13A 109.3 . . ?
C12 C13 H13B 109.3 . . ?
C8 C13 H13B 109.3 . . ?
H13A C13 H13B 107.9 . . ?
C19 C14 C15 111.25(16) . . ?
C19 C14 P1 109.91(13) . . ?
C15 C14 P1 114.41(12) . . ?
C19 C14 H14A 107.0 . . ?
C15 C14 H14A 107.0 . . ?
P1 C14 H14A 107.0 . . ?
C16 C15 C14 110.42(17) . . ?
C16 C15 H15A 109.6 . . ?
C14 C15 H15A 109.6 . . ?
C16 C15 H15B 109.6 . . ?
C14 C15 H15B 109.6 . . ?
H15A C15 H15B 108.1 . . ?
C17 C16 C15 111.6(2) . . ?
C17 C16 H16A 109.3 . . ?
C15 C16 H16A 109.3 . . ?
C17 C16 H16B 109.3 . . ?
C15 C16 H16B 109.3 . . ?
H16A C16 H16B 108.0 . . ?
C16 C17 C18 111.3(2) . . ?
C16 C17 H17A 109.4 . . ?
C18 C17 H17A 109.4 . . ?
C16 C17 H17B 109.4 . . ?
C18 C17 H17B 109.4 . . ?
H17A C17 H17B 108.0 . . ?
C17 C18 C19 110.8(2) . . ?
C17 C18 H18A 109.5 . . ?
C19 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C19 C18 H18B 109.5 . . ?
H18A C18 H18B 108.1 . . ?
C14 C19 C18 111.3(2) . . ?
C14 C19 H19A 109.4 . . ?
C18 C19 H19A 109.4 . . ?
C14 C19 H19B 109.4 . . ?
C18 C19 H19B 109.4 . . ?
H19A C19 H19B 108.0 . . ?
C28 C20 C21 105.18(13) . . ?
C28 C20 P1 123.30(12) . . ?
C21 C20 P1 130.18(12) . . ?
C22 C21 C26 117.16(15) . . ?
C22 C21 C20 136.09(16) . . ?
C26 C21 C20 106.70(14) . . ?
C23 C22 C21 119.48(19) . . ?
C23 C22 H22A 120.3 . . ?
C21 C22 H22A 120.3 . . ?
C22 C23 C24 121.60(19) . . ?
C22 C23 H23A 119.2 . . ?
C24 C23 H23A 119.2 . . ?
C25 C24 C23 120.83(18) . . ?
C25 C24 H24A 119.6 . . ?
C23 C24 H24A 119.6 . . ?
C24 C25 C26 117.41(19) . . ?
C24 C25 H25A 121.3 . . ?
C26 C25 H25A 121.3 . . ?
N1 C26 C25 127.76(16) . . ?
N1 C26 C21 108.89(14) . . ?
C25 C26 C21 123.35(16) . . ?
N1 C27 H27A 109.5 . . ?
N1 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
N1 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N1 C28 C20 110.86(14) . . ?
N1 C28 C29 122.87(14) . . ?
C20 C28 C29 126.24(14) . . ?
O1 C29 N2 120.20(14) . . ?
O1 C29 C28 117.99(14) . . ?
N2 C29 C28 121.80(14) . . ?
N2 C30 C31 111.22(16) . . ?
N2 C30 C32 111.69(16) . . ?
C31 C30 C32 110.88(17) . . ?
N2 C30 H30A 107.6 . . ?
C31 C30 H30A 107.6 . . ?
C32 C30 H30A 107.6 . . ?
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 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N2 C33 C35 111.81(15) . . ?
N2 C33 C34 113.06(15) . . ?
C35 C33 C34 112.16(18) . . ?
N2 C33 H33A 106.4 . . ?
C35 C33 H33A 106.4 . . ?
C34 C33 H33A 106.4 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
Cl3 C36 Cl2 115.4(2) . . ?
Cl3 C36 H36A 108.4 . . ?
Cl2 C36 H36A 108.4 . . ?
Cl3 C36 H36B 108.4 . . ?
Cl2 C36 H36B 108.4 . . ?
H36A C36 H36B 107.5 . . ?
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
P1 C20 1.8214(16) . ?
P1 C8 1.8396(16) . ?
P1 C14 1.8453(17) . ?
P1 Pd1 2.2575(4) . ?
O1 C29 1.2457(19) . ?
O1 Pd1 2.1304(12) . ?
Pd1 C1 1.9815(17) . ?
Pd1 Cl1 2.3600(4) . ?
Cl2 C36 1.713(4) . ?
Cl3 C36 1.710(4) . ?
N1 C28 1.372(2) . ?
N1 C26 1.373(2) . ?
N1 C27 1.458(2) . ?
N2 C29 1.331(2) . ?
N2 C30 1.487(2) . ?
N2 C33 1.494(2) . ?
C1 C6 1.392(3) . ?
C1 C2 1.398(3) . ?
C2 C3 1.387(3) . ?
C2 H2A 0.9300 . ?
C3 C4 1.370(4) . ?
C3 H3A 0.9300 . ?
C4 C5 1.359(4) . ?
C4 H4A 0.9300 . ?
C5 C6 1.404(3) . ?
C5 H5A 0.9300 . ?
C6 C7 1.501(4) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 C9 1.528(2) . ?
C8 C13 1.529(2) . ?
C8 H8A 0.9800 . ?
C9 C10 1.529(3) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.515(3) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.514(3) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C13 1.523(3) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C19 1.522(3) . ?
C14 C15 1.533(2) . ?
C14 H14A 0.9800 . ?
C15 C16 1.522(3) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C17 1.495(4) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C18 1.524(4) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 C19 1.528(3) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 C28 1.387(2) . ?
C20 C21 1.453(2) . ?
C21 C22 1.405(2) . ?
C21 C26 1.406(2) . ?
C22 C23 1.374(3) . ?
C22 H22A 0.9300 . ?
C23 C24 1.396(3) . ?
C23 H23A 0.9300 . ?
C24 C25 1.368(3) . ?
C24 H24A 0.9300 . ?
C25 C26 1.394(2) . ?
C25 H25A 0.9300 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 C29 1.492(2) . ?
C30 C31 1.525(3) . ?
C30 C32 1.528(3) . ?
C30 H30A 0.9800 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 C35 1.520(3) . ?
C33 C34 1.521(3) . ?
C33 H33A 0.9800 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
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
C27 H27B Cl1 0.96 2.74 3.4154(19) 127.8 2_665 yes
C30 H30A N1 0.98 2.42 3.155(2) 131.8 . yes
C32 H32B Cl1 0.96 2.82 3.747(2) 162.9 1_455 yes
C34 H34B O1 0.96 2.41 2.919(3) 112.8 . yes
C35 H35A Cl1 0.96 2.98 3.932(3) 170.4 2_665 yes
C35 H35C O1 0.96 2.43 2.927(3) 112.2 . yes
C36 H36A Cl1 0.97 2.52 3.395(4) 150.1 . 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
C6 C1 C2 C3 1.2(3) . . . . ?
Pd1 C1 C2 C3 174.24(16) . . . . ?
C1 C2 C3 C4 1.0(3) . . . . ?
C2 C3 C4 C5 -1.5(4) . . . . ?
C3 C4 C5 C6 -0.2(4) . . . . ?
C2 C1 C6 C5 -2.7(3) . . . . ?
Pd1 C1 C6 C5 -175.68(16) . . . . ?
C2 C1 C6 C7 175.3(2) . . . . ?
Pd1 C1 C6 C7 2.4(3) . . . . ?
C4 C5 C6 C1 2.3(4) . . . . ?
C4 C5 C6 C7 -175.8(2) . . . . ?
C20 P1 C8 C9 -49.83(14) . . . . ?
C14 P1 C8 C9 59.96(14) . . . . ?
Pd1 P1 C8 C9 -168.22(11) . . . . ?
C20 P1 C8 C13 75.03(13) . . . . ?
C14 P1 C8 C13 -175.18(12) . . . . ?
Pd1 P1 C8 C13 -43.37(13) . . . . ?
C13 C8 C9 C10 53.8(2) . . . . ?
P1 C8 C9 C10 177.81(14) . . . . ?
C8 C9 C10 C11 -54.9(2) . . . . ?
C9 C10 C11 C12 55.7(3) . . . . ?
C10 C11 C12 C13 -55.7(3) . . . . ?
C11 C12 C13 C8 55.6(2) . . . . ?
C9 C8 C13 C12 -54.5(2) . . . . ?
P1 C8 C13 C12 178.63(14) . . . . ?
C20 P1 C14 C19 -69.54(15) . . . . ?
C8 P1 C14 C19 178.30(13) . . . . ?
Pd1 P1 C14 C19 50.71(15) . . . . ?
C20 P1 C14 C15 164.47(14) . . . . ?
C8 P1 C14 C15 52.31(16) . . . . ?
Pd1 P1 C14 C15 -75.28(15) . . . . ?
C19 C14 C15 C16 55.0(2) . . . . ?
P1 C14 C15 C16 -179.74(17) . . . . ?
C14 C15 C16 C17 -56.5(3) . . . . ?
C15 C16 C17 C18 57.3(3) . . . . ?
C16 C17 C18 C19 -56.1(4) . . . . ?
C15 C14 C19 C18 -54.7(3) . . . . ?
P1 C14 C19 C18 177.53(18) . . . . ?
C17 C18 C19 C14 54.8(3) . . . . ?
C8 P1 C20 C28 -101.01(14) . . . . ?
C14 P1 C20 C28 147.44(14) . . . . ?
Pd1 P1 C20 C28 19.87(15) . . . . ?
C8 P1 C20 C21 94.26(16) . . . . ?
C14 P1 C20 C21 -17.29(17) . . . . ?
Pd1 P1 C20 C21 -144.85(14) . . . . ?
C28 C20 C21 C22 172.4(2) . . . . ?
P1 C20 C21 C22 -20.7(3) . . . . ?
C28 C20 C21 C26 -4.80(18) . . . . ?
P1 C20 C21 C26 162.01(13) . . . . ?
C26 C21 C22 C23 -3.3(3) . . . . ?
C20 C21 C22 C23 179.7(2) . . . . ?
C21 C22 C23 C24 -0.3(3) . . . . ?
C22 C23 C24 C25 2.4(4) . . . . ?
C23 C24 C25 C26 -0.8(3) . . . . ?
C28 N1 C26 C25 179.72(18) . . . . ?
C27 N1 C26 C25 11.8(3) . . . . ?
C28 N1 C26 C21 -1.08(19) . . . . ?
C27 N1 C26 C21 -169.03(16) . . . . ?
C24 C25 C26 N1 176.05(19) . . . . ?
C24 C25 C26 C21 -3.0(3) . . . . ?
C22 C21 C26 N1 -174.17(16) . . . . ?
C20 C21 C26 N1 3.68(19) . . . . ?
C22 C21 C26 C25 5.1(3) . . . . ?
C20 C21 C26 C25 -177.08(17) . . . . ?
C26 N1 C28 C20 -2.15(19) . . . . ?
C27 N1 C28 C20 165.34(16) . . . . ?
C26 N1 C28 C29 176.03(14) . . . . ?
C27 N1 C28 C29 -16.5(3) . . . . ?
C21 C20 C28 N1 4.31(18) . . . . ?
P1 C20 C28 N1 -163.65(12) . . . . ?
C21 C20 C28 C29 -173.78(15) . . . . ?
P1 C20 C28 C29 18.3(2) . . . . ?
Pd1 O1 C29 N2 -135.66(13) . . . . ?
Pd1 O1 C29 C28 43.2(2) . . . . ?
C30 N2 C29 O1 173.76(15) . . . . ?
C33 N2 C29 O1 -0.9(2) . . . . ?
C30 N2 C29 C28 -5.0(2) . . . . ?
C33 N2 C29 C28 -179.70(14) . . . . ?
N1 C28 C29 O1 126.73(17) . . . . ?
C20 C28 C29 O1 -55.4(2) . . . . ?
N1 C28 C29 N2 -54.4(2) . . . . ?
C20 C28 C29 N2 123.43(18) . . . . ?
C29 N2 C30 C31 -108.07(19) . . . . ?
C33 N2 C30 C31 66.7(2) . . . . ?
C29 N2 C30 C32 127.47(18) . . . . ?
C33 N2 C30 C32 -57.7(2) . . . . ?
C29 N2 C33 C35 -64.3(2) . . . . ?
C30 N2 C33 C35 120.59(18) . . . . ?
C29 N2 C33 C34 63.5(2) . . . . ?
C30 N2 C33 C34 -111.68(19) . . . . ?
