#------------------------------------------------------------------------------
#$Date: 2020-09-24 04:04:34 +0300 (Thu, 24 Sep 2020) $
#$Revision: 256691 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/91/1559171.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_1559171
loop_
_publ_author_name
'Wang, Yu-Jie'
'Yuan, Chen-Hui'
'Chu, De-Zhao'
'Jiao, Lei'
_publ_section_title
;
 Regiocontrol in the oxidative Heck reaction of indole by ligand-enabled
 switch of the regioselectivity-determining step
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D0SC02246B
_journal_year                    2020
_chemical_formula_moiety         'C34 H33 Cl N P Pd, 2(C H2 Cl2)'
_chemical_formula_sum            'C36 H37 Cl5 N P Pd'
_chemical_formula_weight         798.28
_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
_audit_creation_date             2020-01-16
_audit_creation_method
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_audit_update_record
;
2020-01-17 deposited with the CCDC.	2020-09-14 downloaded from the CCDC.
;
_cell_angle_alpha                92.906(3)
_cell_angle_beta                 104.074(3)
_cell_angle_gamma                111.149(3)
_cell_formula_units_Z            2
_cell_length_a                   10.4499(4)
_cell_length_b                   11.5254(4)
_cell_length_c                   15.9550(5)
_cell_measurement_reflns_used    6663
_cell_measurement_temperature    173.00(10)
_cell_measurement_theta_max      70.2610
_cell_measurement_theta_min      4.6760
_cell_volume                     1717.91(12)
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      173.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2137
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -86.00  -5.00   1.00    1.00    --  -40.81 125.00-120.00   81
  2  ω   -107.00  -9.00   1.00    1.00    --  -40.81 -77.00 150.00   98
  3  ω   -111.00 -18.00   1.00    1.00    --  -40.81 -57.00  30.00   93
  4  ω      1.00  32.00   1.00    1.00    --   40.81 -99.00 -90.00   31
  5  ω     16.00  52.00   1.00    2.00    --   98.72 -95.00  90.00   36
  6  ω    141.00 168.00   1.00    2.00    --   98.72 125.00-180.00   27
  7  ω     27.00  93.00   1.00    2.00    --   98.72 -45.00  90.00   66
  8  ω     89.00 170.00   1.00    2.00    --   98.72  30.00-150.00   81
  9  ω     25.00 131.00   1.00    2.00    --   98.72 -77.00-150.00  106
 10  ω     17.00  94.00   1.00    2.00    --   98.72 -95.00 120.00   77
 11  ω     79.00 172.00   1.00    2.00    --   98.72  45.00 -60.00   93
 12  ω     71.00 115.00   1.00    2.00    --   98.72-125.00-120.00   44
 13  ω     39.00 124.00   1.00    2.00    --   98.72 -30.00 -90.00   85
 14  ω     54.00 118.00   1.00    2.00    --   98.72-125.00  60.00   64
 15  ω     76.00 136.00   1.00    2.00    --   98.72  45.00 -90.00   60
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1544128000
_diffrn_orient_matrix_UB_12      -0.0102691000
_diffrn_orient_matrix_UB_13      -0.0106551000
_diffrn_orient_matrix_UB_21      -0.0458949000
_diffrn_orient_matrix_UB_22      -0.0723941000
_diffrn_orient_matrix_UB_23      -0.0931375000
_diffrn_orient_matrix_UB_31      -0.0342626000
_diffrn_orient_matrix_UB_32      -0.1252463000
_diffrn_orient_matrix_UB_33      0.0368601000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0450
_diffrn_reflns_av_unetI/netI     0.0547
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            11582
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.507
_diffrn_reflns_theta_min         4.162
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    8.582
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.67262
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_density_diffrn    1.543
_exptl_crystal_description       plate
_exptl_crystal_F_000             812
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.935
_refine_diff_density_min         -0.670
_refine_diff_density_rms         0.126
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     398
_refine_ls_number_reflns         6368
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0442
_refine_ls_R_factor_gt           0.0376
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0676P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1082
_refine_ls_wR_factor_ref         0.1136
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5666
_reflns_number_total             6368
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0sc02246b2.cif
_cod_data_source_block           20200116wangyujie
_cod_original_cell_volume        1717.91(11)
_cod_database_code               1559171
_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.
;
_reflns_odcompleteness_completeness 99.93
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     64.99
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C00D(H00D), C00F(H00F), C00R(H00R), C00S(H00S), C00T(H00T)
2.b Secondary CH2 refined with riding coordinates:
 C00G(H00A,H00B), C00N(H00C,H00G), C00O(H00I,H00N), C013(H01D,H01E), C018(H01F,
 H01G)
2.c Aromatic/amide H refined with riding coordinates:
 C00E(H00E), C00H(H00H), C00J(H00J), C00K(H00K), C00L(H00L), C00M(H00M),
 C00P(H00P), C00U(H00U), C00V(H00V), C00W(H00W), C00X(H00X), C00Y(H00Y),
 C00Z(H00Z), C010(H010), C011(H011), C012(H012), C014(H014), C015(H015),
 C016(H016)
2.d Idealised Me refined as rotating group:
 C017(H01A,H01B,H01C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.461
_oxdiff_exptl_absorpt_empirical_full_min 0.754
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
Pd01 Pd 0.13363(2) 0.37848(2) 0.71449(2) 0.01485(10) Uani 1 1 d . . . . .
Cl02 Cl -0.06861(9) 0.17816(8) 0.67112(6) 0.02285(18) Uani 1 1 d . . . . .
P03 P 0.28980(9) 0.28151(8) 0.75355(5) 0.01491(18) Uani 1 1 d . . . . .
Cl04 Cl 0.93795(10) 0.36324(10) 0.93287(7) 0.0352(2) Uani 1 1 d . . . . .
Cl05 Cl 0.69541(13) 0.12386(11) 0.87127(9) 0.0540(3) Uani 1 1 d . . . . .
Cl06 Cl -0.34186(14) 0.83269(15) 0.68111(10) 0.0606(4) Uani 1 1 d . . . . .
Cl07 Cl -0.06087(16) 0.82344(15) 0.71522(14) 0.0748(5) Uani 1 1 d . . . . .
N008 N 0.0229(3) 0.6166(3) 0.5967(2) 0.0205(6) Uani 1 1 d . . . . .
C009 C -0.1185(4) 0.5312(3) 0.5639(2) 0.0209(7) Uani 1 1 d . . . . .
C00A C 0.4775(4) 0.3840(3) 0.7984(2) 0.0184(7) Uani 1 1 d . . . . .
C00B C 0.0824(4) 0.5891(3) 0.6744(2) 0.0173(7) Uani 1 1 d . . . . .
C00C C -0.1471(4) 0.4445(3) 0.6225(2) 0.0185(7) Uani 1 1 d . . . . .
C00D C -0.0175(4) 0.4806(3) 0.6930(2) 0.0175(7) Uani 1 1 d . . . . .
H00D H -0.035699 0.500275 0.748342 0.021 Uiso 1 1 calc R U . . .
C00E C 0.7579(4) 0.5631(4) 0.8594(3) 0.0276(8) Uani 1 1 d . . . . .
H00E H 0.850803 0.622981 0.880033 0.033 Uiso 1 1 calc R U . . .
C00F C 0.2362(4) 0.6564(3) 0.7253(2) 0.0194(7) Uani 1 1 d . . . . .
H00F H 0.290556 0.704191 0.687639 0.023 Uiso 1 1 calc R U . . .
C00G C 0.4853(4) 0.7159(3) 0.8760(3) 0.0252(8) Uani 1 1 d . . . . .
H00A H 0.549006 0.705700 0.843663 0.030 Uiso 1 1 calc R U . . .
H00B H 0.535481 0.737242 0.937874 0.030 Uiso 1 1 calc R U . . .
C00H C 0.5484(4) 0.4144(3) 0.8877(2) 0.0224(7) Uani 1 1 d . . . . .
H00H H 0.501748 0.374926 0.927361 0.027 Uiso 1 1 calc R U . . .
C00I C 0.2971(4) 0.1765(3) 0.6671(2) 0.0187(7) Uani 1 1 d . . . . .
C00J C 0.6869(4) 0.5023(4) 0.9178(3) 0.0278(8) Uani 1 1 d . . . . .
H00J H 0.732944 0.521022 0.977402 0.033 Uiso 1 1 calc R U . . .
C00K C 0.6899(4) 0.5340(4) 0.7706(3) 0.0269(8) Uani 1 1 d . . . . .
H00K H 0.737490 0.573853 0.731391 0.032 Uiso 1 1 calc R U . . .
C00L C 0.5502(4) 0.4452(3) 0.7398(2) 0.0216(7) Uani 1 1 d . . . . .
H00L H 0.504889 0.426235 0.680058 0.026 Uiso 1 1 calc R U . . .
C00M C 0.4156(4) 0.0538(4) 0.6141(3) 0.0275(8) Uani 1 1 d . . . . .
H00M H 0.489698 0.025086 0.623583 0.033 Uiso 1 1 calc R U . . .
C00N C 0.4276(4) 0.8185(3) 0.8436(3) 0.0272(8) Uani 1 1 d . . . . .
H00C H 0.451617 0.885470 0.891080 0.033 Uiso 1 1 calc R U . . .
H00G H 0.465726 0.854292 0.796935 0.033 Uiso 1 1 calc R U . . .
C00O C 0.2424(4) 0.6505(4) 0.8763(2) 0.0245(8) Uani 1 1 d . . . . .
H00I H 0.270995 0.692277 0.936034 0.029 Uiso 1 1 calc R U . . .
H00N H 0.145357 0.588213 0.861653 0.029 Uiso 1 1 calc R U . . .
C00P C 0.1938(4) 0.1400(3) 0.5864(2) 0.0215(7) Uani 1 1 d . . . . .
H00P H 0.118579 0.167288 0.576708 0.026 Uiso 1 1 calc R U . . .
C00Q C 0.2465(4) 0.1890(3) 0.8396(2) 0.0177(7) Uani 1 1 d . . . . .
C00R C 0.3486(4) 0.5961(3) 0.8577(2) 0.0216(7) Uani 1 1 d . . . . .
H00R H 0.358425 0.529751 0.891599 0.026 Uiso 1 1 calc R U . . .
C00S C 0.2642(4) 0.7435(3) 0.8104(2) 0.0232(7) Uani 1 1 d . . . . .
H00S H 0.206247 0.794608 0.805924 0.028 Uiso 1 1 calc R U . . .
C00T C 0.2951(4) 0.5551(3) 0.7576(2) 0.0174(7) Uani 1 1 d . . . . .
H00T H 0.375625 0.560813 0.734653 0.021 Uiso 1 1 calc R U . . .
C00U C -0.2830(4) 0.3485(3) 0.6036(2) 0.0224(7) Uani 1 1 d . . . . .
H00U H -0.303780 0.288973 0.640716 0.027 Uiso 1 1 calc R U . . .
C00V C -0.2212(4) 0.5259(4) 0.4881(3) 0.0285(8) Uani 1 1 d . . . . .
H00V H -0.200439 0.583595 0.449813 0.034 Uiso 1 1 calc R U . . .
C00W C 0.4081(4) 0.1328(3) 0.6803(2) 0.0225(7) Uani 1 1 d . . . . .
H00W H 0.477803 0.156713 0.733852 0.027 Uiso 1 1 calc R U . . .
C00X C 0.3125(4) 0.0185(4) 0.5345(3) 0.0287(8) Uani 1 1 d . . . . .
H00X H 0.316423 -0.034946 0.490353 0.034 Uiso 1 1 calc R U . . .
C00Y C 0.1715(4) 0.2236(3) 0.8903(2) 0.0222(7) Uani 1 1 d . . . . .
H00Y H 0.144360 0.290914 0.878605 0.027 Uiso 1 1 calc R U . . .
C00Z C -0.3554(4) 0.4315(4) 0.4719(3) 0.0318(9) Uani 1 1 d . . . . .
H00Z H -0.426644 0.426471 0.422096 0.038 Uiso 1 1 calc R U . . .
C010 C -0.3862(4) 0.3437(4) 0.5287(3) 0.0294(8) Uani 1 1 d . . . . .
H010 H -0.477393 0.280985 0.516040 0.035 Uiso 1 1 calc R U . . .
C011 C 0.1768(4) 0.0598(4) 0.9757(2) 0.0256(8) Uani 1 1 d . . . . .
H011 H 0.152803 0.016053 1.020673 0.031 Uiso 1 1 calc R U . . .
C012 C 0.2528(5) 0.0247(4) 0.9266(3) 0.0310(9) Uani 1 1 d . . . . .
H012 H 0.281116 -0.041720 0.939287 0.037 Uiso 1 1 calc R U . . .
C013 C 0.8001(4) 0.2644(4) 0.8421(3) 0.0279(8) Uani 1 1 d . . . . .
H01D H 0.739682 0.308280 0.817156 0.033 Uiso 1 1 calc R U . . .
H01E H 0.841502 0.244787 0.797794 0.033 Uiso 1 1 calc R U . . .
C014 C 0.1364(4) 0.1598(4) 0.9581(3) 0.0279(8) Uani 1 1 d . . . . .
H014 H 0.086130 0.184131 0.991418 0.034 Uiso 1 1 calc R U . . .
C015 C 0.2034(4) 0.0625(4) 0.5202(2) 0.0271(8) Uani 1 1 d . . . . .
H015 H 0.135781 0.040229 0.465856 0.032 Uiso 1 1 calc R U . . .
C016 C 0.2871(4) 0.0878(4) 0.8587(3) 0.0271(8) Uani 1 1 d . . . . .
H016 H 0.337277 0.062946 0.825582 0.032 Uiso 1 1 calc R U . . .
C017 C 0.0916(4) 0.7213(4) 0.5536(3) 0.0301(8) Uani 1 1 d . . . . .
H01A H 0.071987 0.691685 0.492684 0.045 Uiso 1 1 calc R U . . .
H01B H 0.192985 0.755425 0.580272 0.045 Uiso 1 1 calc R U . . .
H01C H 0.054805 0.785623 0.559511 0.045 Uiso 1 1 calc R U . . .
C018 C -0.1678(6) 0.8924(5) 0.7519(4) 0.0507(13) Uani 1 1 d . . . . .
H01F H -0.170957 0.874807 0.810301 0.061 Uiso 1 1 calc R U . . .
H01G H -0.125763 0.983040 0.754419 0.061 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 0.0181 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'
Cl Cl 0.3639 0.7018 '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'
P P 0.2955 0.4335 '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
P03 Pd01 Cl02 91.70(3) . . ?
C00D Pd01 Cl02 90.02(9) . . ?
C00D Pd01 P03 173.16(9) . . ?
C00T Pd01 Cl02 174.61(10) . . ?
C00T Pd01 P03 92.03(9) . . ?
C00T Pd01 C00D 85.84(13) . . ?
C00A P03 Pd01 116.38(11) . . ?
C00A P03 C00I 101.67(16) . . ?
C00A P03 C00Q 104.61(16) . . ?
C00I P03 Pd01 116.57(12) . . ?
C00I P03 C00Q 107.00(16) . . ?
C00Q P03 Pd01 109.54(11) . . ?
C009 N008 C017 124.2(3) . . ?
C00B N008 C009 109.3(3) . . ?
C00B N008 C017 126.5(3) . . ?
N008 C009 C00C 108.3(3) . . ?
C00V C009 N008 129.4(3) . . ?
C00V C009 C00C 122.3(3) . . ?
C00H C00A P03 123.8(3) . . ?
C00H C00A C00L 118.5(3) . . ?
C00L C00A P03 117.4(3) . . ?
N008 C00B C00D 109.3(3) . . ?
N008 C00B C00F 123.7(3) . . ?
C00D C00B C00F 126.6(3) . . ?
C009 C00C C00D 106.5(3) . . ?
C00U C00C C009 119.0(3) . . ?
C00U C00C C00D 134.5(3) . . ?
Pd01 C00D H00D 109.8 . . ?
C00B C00D Pd01 93.7(2) . . ?
C00B C00D C00C 106.6(3) . . ?
C00B C00D H00D 109.8 . . ?
C00C C00D Pd01 125.4(2) . . ?
C00C C00D H00D 109.8 . . ?
C00J C00E H00E 120.1 . . ?
C00K C00E H00E 120.1 . . ?
C00K C00E C00J 119.8(4) . . ?
C00B C00F H00F 109.8 . . ?
C00B C00F C00S 115.7(3) . . ?
C00B C00F C00T 107.7(3) . . ?
C00S C00F H00F 109.8 . . ?
C00S C00F C00T 103.8(3) . . ?
C00T C00F H00F 109.8 . . ?
H00A C00G H00B 109.1 . . ?
C00N C00G H00A 111.1 . . ?
C00N C00G H00B 111.1 . . ?
C00R C00G H00A 111.1 . . ?
C00R C00G H00B 111.1 . . ?
C00R C00G C00N 103.3(3) . . ?
C00A C00H H00H 119.6 . . ?
C00J C00H C00A 120.8(3) . . ?
C00J C00H H00H 119.6 . . ?
C00P C00I P03 120.7(3) . . ?
C00P C00I C00W 118.9(3) . . ?
C00W C00I P03 120.4(3) . . ?
C00E C00J H00J 119.8 . . ?
C00H C00J C00E 120.4(4) . . ?
C00H C00J H00J 119.8 . . ?
C00E C00K H00K 119.9 . . ?
C00E C00K C00L 120.1(4) . . ?
C00L C00K H00K 119.9 . . ?
C00A C00L H00L 119.8 . . ?
C00K C00L C00A 120.4(3) . . ?
C00K C00L H00L 119.8 . . ?
C00W C00M H00M 120.2 . . ?
C00X C00M H00M 120.2 . . ?
C00X C00M C00W 119.7(4) . . ?
C00G C00N H00C 111.2 . . ?
C00G C00N H00G 111.2 . . ?
H00C C00N H00G 109.1 . . ?
C00S C00N C00G 102.8(3) . . ?
C00S C00N H00C 111.2 . . ?
C00S C00N H00G 111.2 . . ?
H00I C00O H00N 110.2 . . ?
C00R C00O H00I 112.8 . . ?
C00R C00O H00N 112.8 . . ?
C00R C00O C00S 94.9(3) . . ?
C00S C00O H00I 112.8 . . ?
C00S C00O H00N 112.8 . . ?
C00I C00P H00P 120.1 . . ?
C00I C00P C015 119.9(3) . . ?
C015 C00P H00P 120.1 . . ?
C00Y C00Q P03 117.5(3) . . ?
C00Y C00Q C016 118.4(3) . . ?
C016 C00Q P03 124.1(3) . . ?
C00G C00R H00R 114.7 . . ?
C00G C00R C00T 106.7(3) . . ?
C00O C00R C00G 101.2(3) . . ?
C00O C00R H00R 114.7 . . ?
C00O C00R C00T 103.3(3) . . ?
C00T C00R H00R 114.7 . . ?
C00F C00S H00S 115.1 . . ?
C00N C00S C00F 106.8(3) . . ?
C00N C00S H00S 115.1 . . ?
C00O C00S C00F 102.2(3) . . ?
C00O C00S C00N 101.0(3) . . ?
C00O C00S H00S 115.1 . . ?
Pd01 C00T H00T 109.8 . . ?
C00F C00T Pd01 109.1(2) . . ?
C00F C00T H00T 109.8 . . ?
C00R C00T Pd01 115.5(2) . . ?
C00R C00T C00F 102.5(3) . . ?
C00R C00T H00T 109.8 . . ?
C00C C00U H00U 120.5 . . ?
C010 C00U C00C 118.9(3) . . ?
C010 C00U H00U 120.5 . . ?
C009 C00V H00V 121.3 . . ?
C00Z C00V C009 117.5(4) . . ?
C00Z C00V H00V 121.3 . . ?
C00I C00W H00W 119.6 . . ?
C00M C00W C00I 120.8(3) . . ?
C00M C00W H00W 119.6 . . ?
C00M C00X H00X 119.9 . . ?
C00M C00X C015 120.1(4) . . ?
C015 C00X H00X 119.9 . . ?
C00Q C00Y H00Y 119.4 . . ?
C014 C00Y C00Q 121.3(3) . . ?
C014 C00Y H00Y 119.4 . . ?
C00V C00Z H00Z 119.3 . . ?
C00V C00Z C010 121.4(4) . . ?
C010 C00Z H00Z 119.3 . . ?
C00U C010 C00Z 120.9(4) . . ?
C00U C010 H010 119.5 . . ?
C00Z C010 H010 119.5 . . ?
C012 C011 H011 120.0 . . ?
C012 C011 C014 120.1(3) . . ?
C014 C011 H011 120.0 . . ?
C011 C012 H012 119.8 . . ?
C016 C012 C011 120.4(3) . . ?
C016 C012 H012 119.8 . . ?
Cl04 C013 H01D 109.3 . . ?
Cl04 C013 H01E 109.3 . . ?
Cl05 C013 Cl04 111.6(2) . . ?
Cl05 C013 H01D 109.3 . . ?
Cl05 C013 H01E 109.3 . . ?
H01D C013 H01E 108.0 . . ?
C00Y C014 H014 120.3 . . ?
C011 C014 C00Y 119.5(4) . . ?
C011 C014 H014 120.3 . . ?
C00P C015 H015 119.7 . . ?
C00X C015 C00P 120.6(4) . . ?
C00X C015 H015 119.7 . . ?
C00Q C016 H016 119.8 . . ?
C012 C016 C00Q 120.3(3) . . ?
C012 C016 H016 119.8 . . ?
N008 C017 H01A 109.5 . . ?
N008 C017 H01B 109.5 . . ?
N008 C017 H01C 109.5 . . ?
H01A C017 H01B 109.5 . . ?
H01A C017 H01C 109.5 . . ?
H01B C017 H01C 109.5 . . ?
Cl06 C018 Cl07 110.5(3) . . ?
Cl06 C018 H01F 109.6 . . ?
Cl06 C018 H01G 109.6 . . ?
Cl07 C018 H01F 109.6 . . ?
Cl07 C018 H01G 109.6 . . ?
H01F C018 H01G 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
Pd01 Cl02 2.4252(8) . ?
Pd01 P03 2.2789(8) . ?
Pd01 C00D 2.262(3) . ?
Pd01 C00T 2.069(3) . ?
P03 C00A 1.821(4) . ?
P03 C00I 1.822(3) . ?
P03 C00Q 1.824(3) . ?
Cl04 C013 1.762(4) . ?
Cl05 C013 1.756(4) . ?
Cl06 C018 1.754(6) . ?
Cl07 C018 1.770(6) . ?
N008 C009 1.396(5) . ?
N008 C00B 1.353(4) . ?
N008 C017 1.465(5) . ?
C009 C00C 1.407(5) . ?
C009 C00V 1.390(5) . ?
C00A C00H 1.397(5) . ?
C00A C00L 1.405(5) . ?
C00B C00D 1.410(5) . ?
C00B C00F 1.499(5) . ?
C00C C00D 1.441(5) . ?
C00C C00U 1.399(5) . ?
C00D H00D 0.9800 . ?
C00E H00E 0.9300 . ?
C00E C00J 1.391(6) . ?
C00E C00K 1.385(6) . ?
C00F H00F 0.9800 . ?
C00F C00S 1.547(5) . ?
C00F C00T 1.559(5) . ?
C00G H00A 0.9700 . ?
C00G H00B 0.9700 . ?
C00G C00N 1.566(5) . ?
C00G C00R 1.537(5) . ?
C00H H00H 0.9300 . ?
C00H C00J 1.381(5) . ?
C00I C00P 1.394(5) . ?
C00I C00W 1.399(5) . ?
C00J H00J 0.9300 . ?
C00K H00K 0.9300 . ?
C00K C00L 1.393(5) . ?
C00L H00L 0.9300 . ?
C00M H00M 0.9300 . ?
C00M C00W 1.394(5) . ?
C00M C00X 1.381(6) . ?
C00N H00C 0.9700 . ?
C00N H00G 0.9700 . ?
C00N C00S 1.547(5) . ?
C00O H00I 0.9700 . ?
C00O H00N 0.9700 . ?
C00O C00R 1.535(5) . ?
C00O C00S 1.536(5) . ?
C00P H00P 0.9300 . ?
C00P C015 1.395(5) . ?
C00Q C00Y 1.389(5) . ?
C00Q C016 1.401(5) . ?
C00R H00R 0.9800 . ?
C00R C00T 1.544(5) . ?
C00S H00S 0.9800 . ?
C00T H00T 0.9800 . ?
C00U H00U 0.9300 . ?
C00U C010 1.385(5) . ?
C00V H00V 0.9300 . ?
C00V C00Z 1.382(6) . ?
C00W H00W 0.9300 . ?
C00X H00X 0.9300 . ?
C00X C015 1.382(6) . ?
C00Y H00Y 0.9300 . ?
C00Y C014 1.387(5) . ?
C00Z H00Z 0.9300 . ?
C00Z C010 1.397(6) . ?
C010 H010 0.9300 . ?
C011 H011 0.9300 . ?
C011 C012 1.382(6) . ?
C011 C014 1.383(6) . ?
C012 H012 0.9300 . ?
C012 C016 1.382(6) . ?
C013 H01D 0.9700 . ?
C013 H01E 0.9700 . ?
C014 H014 0.9300 . ?
C015 H015 0.9300 . ?
C016 H016 0.9300 . ?
C017 H01A 0.9600 . ?
C017 H01B 0.9600 . ?
C017 H01C 0.9600 . ?
C018 H01F 0.9700 . ?
C018 H01G 0.9700 . ?
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
Pd01 P03 C00A C00H 99.8(3) . . . . ?
Pd01 P03 C00A C00L -73.8(3) . . . . ?
Pd01 P03 C00I C00P -11.7(3) . . . . ?
Pd01 P03 C00I C00W 167.2(2) . . . . ?
Pd01 P03 C00Q C00Y -23.4(3) . . . . ?
Pd01 P03 C00Q C016 158.2(3) . . . . ?
P03 C00A C00H C00J -173.6(3) . . . . ?
P03 C00A C00L C00K 173.9(3) . . . . ?
P03 C00I C00P C015 178.1(3) . . . . ?
P03 C00I C00W C00M -179.1(3) . . . . ?
P03 C00Q C00Y C014 -178.9(3) . . . . ?
P03 C00Q C016 C012 178.4(3) . . . . ?
N008 C009 C00C C00D 0.4(4) . . . . ?
N008 C009 C00C C00U -179.8(3) . . . . ?
N008 C009 C00V C00Z -178.9(4) . . . . ?
N008 C00B C00D Pd01 126.3(2) . . . . ?
N008 C00B C00D C00C -2.3(4) . . . . ?
N008 C00B C00F C00S 109.3(4) . . . . ?
N008 C00B C00F C00T -135.1(3) . . . . ?
C009 N008 C00B C00D 2.6(4) . . . . ?
C009 N008 C00B C00F 175.8(3) . . . . ?
C009 C00C C00D Pd01 -106.0(3) . . . . ?
C009 C00C C00D C00B 1.1(4) . . . . ?
C009 C00C C00U C010 -1.4(5) . . . . ?
C009 C00V C00Z C010 -0.9(6) . . . . ?
C00A P03 C00I C00P -139.3(3) . . . . ?
C00A P03 C00I C00W 39.6(3) . . . . ?
C00A P03 C00Q C00Y 102.1(3) . . . . ?
C00A P03 C00Q C016 -76.4(3) . . . . ?
C00A C00H C00J C00E 0.5(6) . . . . ?
C00B N008 C009 C00C -1.9(4) . . . . ?
C00B N008 C009 C00V 177.6(4) . . . . ?
C00B C00F C00S C00N -171.0(3) . . . . ?
C00B C00F C00S C00O 83.4(3) . . . . ?
C00B C00F C00T Pd01 0.2(3) . . . . ?
C00B C00F C00T C00R -122.7(3) . . . . ?
C00C C009 C00V C00Z 0.5(6) . . . . ?
C00C C00U C010 C00Z 1.0(6) . . . . ?
C00D C00B C00F C00S -78.7(4) . . . . ?
C00D C00B C00F C00T 36.9(4) . . . . ?
C00D C00C C00U C010 178.3(4) . . . . ?
C00E C00K C00L C00A -0.2(5) . . . . ?
C00F C00B C00D Pd01 -46.6(4) . . . . ?
C00F C00B C00D C00C -175.3(3) . . . . ?
C00G C00N C00S C00F -71.0(4) . . . . ?
C00G C00N C00S C00O 35.5(4) . . . . ?
C00G C00R C00T Pd01 169.2(2) . . . . ?
C00G C00R C00T C00F -72.4(3) . . . . ?
C00H C00A C00L C00K 0.0(5) . . . . ?
C00I P03 C00A C00H -132.4(3) . . . . ?
C00I P03 C00A C00L 54.0(3) . . . . ?
C00I P03 C00Q C00Y -150.6(3) . . . . ?
C00I P03 C00Q C016 31.0(4) . . . . ?
C00I C00P C015 C00X 1.8(6) . . . . ?
C00J C00E C00K C00L 0.7(6) . . . . ?
C00K C00E C00J C00H -0.8(6) . . . . ?
C00L C00A C00H C00J -0.1(5) . . . . ?
C00M C00X C015 C00P -1.7(6) . . . . ?
C00N C00G C00R C00O -35.2(4) . . . . ?
C00N C00G C00R C00T 72.5(3) . . . . ?
C00O C00R C00T Pd01 -84.6(3) . . . . ?
C00O C00R C00T C00F 33.8(3) . . . . ?
C00P C00I C00W C00M -0.2(5) . . . . ?
C00Q P03 C00A C00H -21.2(3) . . . . ?
C00Q P03 C00A C00L 165.2(3) . . . . ?
C00Q P03 C00I C00P 111.3(3) . . . . ?
C00Q P03 C00I C00W -69.8(3) . . . . ?
C00Q C00Y C014 C011 0.1(6) . . . . ?
C00R C00G C00N C00S -0.2(4) . . . . ?
C00R C00O C00S C00F 53.6(3) . . . . ?
C00R C00O C00S C00N -56.4(3) . . . . ?
C00S C00F C00T Pd01 123.4(2) . . . . ?
C00S C00F C00T C00R 0.4(3) . . . . ?
C00S C00O C00R C00G 56.4(3) . . . . ?
C00S C00O C00R C00T -54.0(3) . . . . ?
C00T C00F C00S C00N 71.2(3) . . . . ?
C00T C00F C00S C00O -34.4(3) . . . . ?
C00U C00C C00D Pd01 74.2(5) . . . . ?
C00U C00C C00D C00B -178.6(4) . . . . ?
C00V C009 C00C C00D -179.1(3) . . . . ?
C00V C009 C00C C00U 0.7(5) . . . . ?
C00V C00Z C010 C00U 0.2(7) . . . . ?
C00W C00I C00P C015 -0.8(5) . . . . ?
C00W C00M C00X C015 0.8(6) . . . . ?
C00X C00M C00W C00I 0.2(6) . . . . ?
C00Y C00Q C016 C012 -0.1(6) . . . . ?
C011 C012 C016 C00Q 0.7(7) . . . . ?
C012 C011 C014 C00Y 0.6(6) . . . . ?
C014 C011 C012 C016 -1.0(7) . . . . ?
C016 C00Q C00Y C014 -0.3(6) . . . . ?
C017 N008 C009 C00C -179.8(3) . . . . ?
C017 N008 C009 C00V -0.3(6) . . . . ?
C017 N008 C00B C00D -179.5(3) . . . . ?
C017 N008 C00B C00F -6.3(5) . . . . ?
