#------------------------------------------------------------------------------
#$Date: 2021-09-06 15:40:22 +0300 (Mon, 06 Sep 2021) $
#$Revision: 268963 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/43/1564312.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_1564312
loop_
_publ_author_name
'Dong, Jie'
'Wang, Baiquan'
_publ_section_title
;
 Homo- and copolymerization of norbornene using tridentate IzQO palladium
 catalysts with dimethylaminoethyl as a side arm
;
_journal_issue                   32
_journal_name_full               'Polymer Chemistry'
_journal_page_first              4736
_journal_page_last               4747
_journal_paper_doi               10.1039/D1PY00699A
_journal_volume                  12
_journal_year                    2021
_chemical_formula_moiety         'C34 H38 Cl N3 O3 Pd, 0.13(C H2 Cl2)'
_chemical_formula_sum            'C34.12 H38.25 Cl1.25 N3 O3 Pd'
_chemical_formula_weight         689.14
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2020-09-16
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-05-05 deposited with the CCDC.	2021-07-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.780(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   18.1028(7)
_cell_length_b                   14.4854(5)
_cell_length_c                   24.8028(9)
_cell_measurement_reflns_used    14409
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      32.1260
_cell_measurement_theta_min      1.7530
_cell_volume                     6367.0(4)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       CrystalClear(Rigaku,2008)
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      113.15
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -115.00  65.00   1.00    3.00    --  -25.00  45.00   0.00  180
  2  ω   -115.00  65.00   1.00    3.00    --  -25.00  45.00  90.00  180
  3  ω   -115.00  65.00   1.00    3.00    --  -25.00  45.00 180.00  180
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  'Rigaku Saturn 70 CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0030482000
_diffrn_orient_matrix_UB_12      -0.0431365000
_diffrn_orient_matrix_UB_13      -0.0128859000
_diffrn_orient_matrix_UB_21      -0.0238950000
_diffrn_orient_matrix_UB_22      -0.0203370000
_diffrn_orient_matrix_UB_23      0.0160599000
_diffrn_orient_matrix_UB_31      -0.0319687000
_diffrn_orient_matrix_UB_32      0.0111421000
_diffrn_orient_matrix_UB_33      -0.0207166000
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0692
_diffrn_reflns_av_unetI/netI     0.0513
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            33438
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.367
_diffrn_reflns_theta_min         1.677
_diffrn_source                   'rotating anode'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.726
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82212
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)'
_exptl_crystal_density_diffrn    1.438
_exptl_crystal_description       block
_exptl_crystal_F_000             2842
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.569
_refine_diff_density_min         -0.525
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     414
_refine_ls_number_reflns         6509
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0544
_refine_ls_R_factor_gt           0.0402
_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)+(0.0304P)²+13.3063P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0822
_refine_ls_wR_factor_ref         0.0900
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5311
_reflns_number_total             6509
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1py00699a2.cif
_cod_data_source_block           r20200914c
_cod_depositor_comments
'Adding full bibliography for 1564310--1564312.cif.'
_cod_database_code               1564312
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C11 H10 N O'
_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_max   0.899
_shelx_estimated_absorpt_t_min   0.874
_reflns_odcompleteness_completeness 99.91
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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. Restrained distances
 Cl3-C35 = Cl2-C35
 1.78 with sigma of 0.01
 Cl2-Cl3
 2.89 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(Cl3) \\sim Ueq, Uanis(Cl2) \\sim Ueq, Uanis(C35) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
4. Others
 Fixed Sof: Cl2(0.125) Cl3(0.125) C35(0.125) H35A(0.125) H35B(0.125)
5.a Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C4(H4A,H4B), C35(H35A,H35B)
5.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C14(H14), C22(H22), C23(H23), C25(H25), C26(H26), C29(H29), C30(H30),
 C32(H32), C33(H33)
5.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C),
 C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C27(H27A,H27B,H27C), C34(H34A,H34B,
 H34C)
;
_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.327
_oxdiff_exptl_absorpt_empirical_full_min 0.793
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'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 0.41739(2) 0.52791(2) 0.29018(2) 0.01960(8) Uani 1 1 d . . . . .
Cl1 Cl 0.38270(5) 0.41839(6) 0.21742(3) 0.0315(2) Uani 1 1 d . . . . .
O1 O 0.35796(12) 0.45179(15) 0.33199(8) 0.0232(5) Uani 1 1 d . . . . .
O2 O 0.34517(13) 0.62475(18) 0.72944(9) 0.0349(6) Uani 1 1 d . . . . .
O3 O 0.44527(13) 1.04530(15) 0.57434(10) 0.0316(6) Uani 1 1 d . . . . .
N1 N 0.47807(15) 0.60726(18) 0.24351(11) 0.0251(6) Uani 1 1 d . . . . .
N2 N 0.45601(14) 0.70257(18) 0.35225(10) 0.0233(6) Uani 1 1 d . . . . .
N3 N 0.41705(14) 0.59940(17) 0.40248(10) 0.0189(5) Uani 1 1 d . . . . .
C1 C 0.5333(2) 0.5478(3) 0.22250(17) 0.0426(10) Uani 1 1 d . . . . .
H1A H 0.570681 0.523916 0.253612 0.064 Uiso 1 1 calc GR . . . .
H1B H 0.558795 0.584310 0.198484 0.064 Uiso 1 1 calc GR . . . .
H1C H 0.506607 0.496098 0.201599 0.064 Uiso 1 1 calc GR . . . .
C2 C 0.4235(2) 0.6447(2) 0.19490(13) 0.0348(9) Uani 1 1 d . . . . .
H2A H 0.397557 0.593434 0.173111 0.052 Uiso 1 1 calc GR . . . .
H2B H 0.450840 0.681305 0.172097 0.052 Uiso 1 1 calc GR . . . .
H2C H 0.386381 0.683847 0.207657 0.052 Uiso 1 1 calc GR . . . .
C3 C 0.52203(19) 0.6838(2) 0.27503(13) 0.0289(8) Uani 1 1 d . . . . .
H3A H 0.545100 0.720883 0.249249 0.035 Uiso 1 1 calc R . . . .
H3B H 0.563658 0.656607 0.302576 0.035 Uiso 1 1 calc R . . . .
C4 C 0.4778(2) 0.7479(2) 0.30452(13) 0.0273(8) Uani 1 1 d . . . . .
H4A H 0.508652 0.803164 0.317224 0.033 Uiso 1 1 calc R . . . .
H4B H 0.431747 0.768627 0.278528 0.033 Uiso 1 1 calc R . . . .
C5 C 0.43324(17) 0.6137(2) 0.35136(13) 0.0213(7) Uani 1 1 d . . . . .
C6 C 0.45556(18) 0.7444(2) 0.40199(13) 0.0238(7) Uani 1 1 d . . . . .
H6 H 0.468965 0.806418 0.411822 0.029 Uiso 1 1 calc R . . . .
C7 C 0.43220(17) 0.6794(2) 0.43425(12) 0.0209(7) Uani 1 1 d . . . . .
C8 C 0.42031(17) 0.6802(2) 0.49000(12) 0.0205(7) Uani 1 1 d . . . . .
C9 C 0.39964(16) 0.6009(2) 0.51250(12) 0.0198(7) Uani 1 1 d . . . . .
C10 C 0.38726(16) 0.5148(2) 0.48035(12) 0.0185(6) Uani 1 1 d . . . . .
C11 C 0.38976(16) 0.5175(2) 0.42331(12) 0.0163(6) Uani 1 1 d . . . . .
C12 C 0.36320(16) 0.4454(2) 0.38580(12) 0.0185(6) Uani 1 1 d . . . . .
C13 C 0.33741(16) 0.3632(2) 0.40714(12) 0.0184(6) Uani 1 1 d . . . . .
C14 C 0.34392(16) 0.3581(2) 0.46415(12) 0.0199(7) Uani 1 1 d . . . . .
H14 H 0.330566 0.301349 0.478837 0.024 Uiso 1 1 calc R . . . .
C15 C 0.36840(17) 0.4293(2) 0.50123(12) 0.0197(6) Uani 1 1 d . . . . .
C16 C 0.30423(17) 0.2838(2) 0.36842(13) 0.0218(7) Uani 1 1 d . . . . .
C17 C 0.36275(18) 0.2476(2) 0.33584(13) 0.0259(7) Uani 1 1 d . . . . .
H17A H 0.375781 0.297056 0.312482 0.039 Uiso 1 1 calc GR . . . .
H17B H 0.341210 0.195414 0.312737 0.039 Uiso 1 1 calc GR . . . .
H17C H 0.408289 0.227383 0.361687 0.039 Uiso 1 1 calc GR . . . .
C18 C 0.23435(18) 0.3174(2) 0.32660(13) 0.0291(8) Uani 1 1 d . . . . .
H18A H 0.249521 0.364773 0.302832 0.044 Uiso 1 1 calc GR . . . .
H18B H 0.197545 0.343479 0.346365 0.044 Uiso 1 1 calc GR . . . .
H18C H 0.211555 0.265220 0.304023 0.044 Uiso 1 1 calc GR . . . .
C19 C 0.2799(2) 0.2020(2) 0.39974(14) 0.0318(8) Uani 1 1 d . . . . .
H19A H 0.257719 0.154058 0.373513 0.048 Uiso 1 1 calc GR . . . .
H19B H 0.242382 0.222718 0.420575 0.048 Uiso 1 1 calc GR . . . .
H19C H 0.323893 0.176945 0.425194 0.048 Uiso 1 1 calc GR . . . .
C20 C 0.37435(19) 0.4055(2) 0.56181(12) 0.0259(7) Uani 1 1 d . . . . .
H20A H 0.418301 0.436741 0.583922 0.039 Uiso 1 1 calc GR . . . .
H20B H 0.380048 0.338587 0.566817 0.039 Uiso 1 1 calc GR . . . .
H20C H 0.328539 0.425869 0.573641 0.039 Uiso 1 1 calc GR . . . .
C21 C 0.42692(18) 0.7736(2) 0.51669(12) 0.0223(7) Uani 1 1 d . . . . .
C22 C 0.49562(19) 0.8188(2) 0.53067(13) 0.0278(7) Uani 1 1 d . . . . .
H22 H 0.540348 0.787598 0.526620 0.033 Uiso 1 1 calc R . . . .
C23 C 0.50043(19) 0.9088(2) 0.55050(14) 0.0281(7) Uani 1 1 d . . . . .
H23 H 0.548240 0.938037 0.560506 0.034 Uiso 1 1 calc R . . . .
C24 C 0.43555(19) 0.9560(2) 0.55571(13) 0.0238(7) Uani 1 1 d . . . . .
C25 C 0.3668(2) 0.9113(2) 0.54307(15) 0.0351(9) Uani 1 1 d . . . . .
H25 H 0.322110 0.942276 0.547334 0.042 Uiso 1 1 calc R . . . .
C26 C 0.3632(2) 0.8203(3) 0.52399(16) 0.0359(9) Uani 1 1 d . . . . .
H26 H 0.315753 0.789800 0.515844 0.043 Uiso 1 1 calc R . . . .
C27 C 0.3786(2) 1.0978(2) 0.57312(15) 0.0359(9) Uani 1 1 d . . . . .
H27A H 0.347706 1.097247 0.535734 0.054 Uiso 1 1 calc GR . . . .
H27B H 0.392199 1.161541 0.584108 0.054 Uiso 1 1 calc GR . . . .
H27C H 0.349820 1.070771 0.598673 0.054 Uiso 1 1 calc GR . . . .
C28 C 0.38325(17) 0.6072(2) 0.56952(12) 0.0208(7) Uani 1 1 d . . . . .
C29 C 0.44234(17) 0.6185(2) 0.61526(12) 0.0215(7) Uani 1 1 d . . . . .
H29 H 0.492825 0.623219 0.610196 0.026 Uiso 1 1 calc R . . . .
C30 C 0.42758(18) 0.6229(2) 0.66771(12) 0.0233(7) Uani 1 1 d . . . . .
H30 H 0.468161 0.629154 0.698517 0.028 Uiso 1 1 calc R . . . .
C31 C 0.35386(18) 0.6183(2) 0.67585(13) 0.0256(7) Uani 1 1 d . . . . .
C32 C 0.29488(18) 0.6066(2) 0.63105(14) 0.0290(8) Uani 1 1 d . . . . .
H32 H 0.244410 0.602477 0.636205 0.035 Uiso 1 1 calc R . . . .
C33 C 0.31028(18) 0.6011(2) 0.57831(13) 0.0281(8) Uani 1 1 d . . . . .
H33 H 0.269741 0.592828 0.547678 0.034 Uiso 1 1 calc R . . . .
C34 C 0.2714(2) 0.6088(3) 0.74003(16) 0.0522(12) Uani 1 1 d . . . . .
H34A H 0.236763 0.656381 0.721635 0.078 Uiso 1 1 calc GR . . . .
H34B H 0.273510 0.611149 0.779798 0.078 Uiso 1 1 calc GR . . . .
H34C H 0.253487 0.547856 0.725902 0.078 Uiso 1 1 calc GR . . . .
Cl2 Cl 0.3598(10) 0.9581(11) 0.3585(9) 0.145(7) Uani 0.125 1 d D U P . .
Cl3 Cl 0.2592(10) 0.8167(12) 0.3829(8) 0.149(7) Uani 0.125 1 d D U P . .
C35 C 0.2772(18) 0.9382(14) 0.3851(19) 0.086(14) Uani 0.125 1 d D U P . .
H35A H 0.233859 0.971542 0.362729 0.103 Uiso 0.125 1 calc R . P . .
H35B H 0.284713 0.960794 0.423540 0.103 Uiso 0.125 1 calc R . P . .
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'
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'
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
O1 Pd1 Cl1 86.48(6) . . ?
O1 Pd1 N1 178.16(10) . . ?
N1 Pd1 Cl1 91.92(8) . . ?
C5 Pd1 Cl1 172.80(9) . . ?
C5 Pd1 O1 87.50(11) . . ?
C5 Pd1 N1 94.03(11) . . ?
C12 O1 Pd1 129.39(19) . . ?
C31 O2 C34 117.5(3) . . ?
C24 O3 C27 116.5(3) . . ?
C1 N1 Pd1 109.9(2) . . ?
C1 N1 C2 107.9(3) . . ?
C2 N1 Pd1 108.0(2) . . ?
C3 N1 Pd1 113.75(19) . . ?
C3 N1 C1 106.8(3) . . ?
C3 N1 C2 110.3(3) . . ?
C5 N2 C4 122.8(3) . . ?
C5 N2 C6 112.1(3) . . ?
C6 N2 C4 125.1(3) . . ?
C5 N3 C7 109.9(2) . . ?
C5 N3 C11 128.1(3) . . ?
C7 N3 C11 122.0(2) . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
N1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N1 C3 H3A 108.4 . . ?
N1 C3 H3B 108.4 . . ?
N1 C3 C4 115.6(3) . . ?
H3A C3 H3B 107.4 . . ?
C4 C3 H3A 108.4 . . ?
C4 C3 H3B 108.4 . . ?
N2 C4 C3 111.7(3) . . ?
N2 C4 H4A 109.3 . . ?
N2 C4 H4B 109.3 . . ?
C3 C4 H4A 109.3 . . ?
C3 C4 H4B 109.3 . . ?
H4A C4 H4B 107.9 . . ?
N2 C5 Pd1 128.3(2) . . ?
N2 C5 N3 104.5(3) . . ?
N3 C5 Pd1 126.9(2) . . ?
N2 C6 H6 126.8 . . ?
C7 C6 N2 106.5(3) . . ?
C7 C6 H6 126.8 . . ?
N3 C7 C8 119.8(3) . . ?
C6 C7 N3 106.9(3) . . ?
C6 C7 C8 133.3(3) . . ?
C7 C8 C21 114.6(3) . . ?
C9 C8 C7 119.6(3) . . ?
C9 C8 C21 125.7(3) . . ?
C8 C9 C10 121.1(3) . . ?
C8 C9 C28 117.2(3) . . ?
C10 C9 C28 121.5(3) . . ?
C11 C10 C9 118.8(3) . . ?
C15 C10 C9 124.5(3) . . ?
C15 C10 C11 116.6(3) . . ?
N3 C11 C10 117.9(3) . . ?
C12 C11 N3 118.2(3) . . ?
C12 C11 C10 123.8(3) . . ?
O1 C12 C11 123.8(3) . . ?
O1 C12 C13 118.3(3) . . ?
C11 C12 C13 117.8(3) . . ?
C12 C13 C16 120.7(3) . . ?
C14 C13 C12 117.1(3) . . ?
C14 C13 C16 122.2(3) . . ?
C13 C14 H14 117.3 . . ?
C15 C14 C13 125.3(3) . . ?
C15 C14 H14 117.3 . . ?
C10 C15 C20 125.9(3) . . ?
C14 C15 C10 118.4(3) . . ?
C14 C15 C20 115.6(3) . . ?
C13 C16 C17 110.9(2) . . ?
C13 C16 C18 110.2(3) . . ?
C18 C16 C17 108.1(3) . . ?
C19 C16 C13 112.2(3) . . ?
C19 C16 C17 107.5(3) . . ?
C19 C16 C18 107.7(3) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 C8 121.5(3) . . ?
C26 C21 C8 120.4(3) . . ?
C26 C21 C22 117.8(3) . . ?
C21 C22 H22 119.3 . . ?
C21 C22 C23 121.3(3) . . ?
C23 C22 H22 119.3 . . ?
C22 C23 H23 119.9 . . ?
C24 C23 C22 120.2(3) . . ?
C24 C23 H23 119.9 . . ?
O3 C24 C23 116.3(3) . . ?
O3 C24 C25 124.5(3) . . ?
C25 C24 C23 119.2(3) . . ?
C24 C25 H25 120.1 . . ?
C24 C25 C26 119.8(3) . . ?
C26 C25 H25 120.1 . . ?
C21 C26 C25 121.6(3) . . ?
C21 C26 H26 119.2 . . ?
C25 C26 H26 119.2 . . ?
O3 C27 H27A 109.5 . . ?
O3 C27 H27B 109.5 . . ?
O3 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 C9 120.2(3) . . ?
C33 C28 C9 121.4(3) . . ?
C33 C28 C29 118.4(3) . . ?
C28 C29 H29 119.8 . . ?
C30 C29 C28 120.3(3) . . ?
C30 C29 H29 119.8 . . ?
C29 C30 H30 119.7 . . ?
C29 C30 C31 120.7(3) . . ?
C31 C30 H30 119.7 . . ?
O2 C31 C30 116.1(3) . . ?
O2 C31 C32 124.3(3) . . ?
C32 C31 C30 119.6(3) . . ?
C31 C32 H32 120.3 . . ?
C31 C32 C33 119.4(3) . . ?
C33 C32 H32 120.3 . . ?
C28 C33 C32 121.6(3) . . ?
C28 C33 H33 119.2 . . ?
C32 C33 H33 119.2 . . ?
O2 C34 H34A 109.5 . . ?
O2 C34 H34B 109.5 . . ?
O2 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
Cl2 C35 Cl3 108.0(8) . . ?
Cl2 C35 H35A 110.1 . . ?
Cl2 C35 H35B 110.1 . . ?
Cl3 C35 H35A 110.1 . . ?
Cl3 C35 H35B 110.1 . . ?
H35A C35 H35B 108.4 . . ?
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 Cl1 2.3885(8) . ?
Pd1 O1 1.976(2) . ?
Pd1 N1 2.095(3) . ?
Pd1 C5 1.937(3) . ?
O1 C12 1.322(3) . ?
O2 C31 1.373(4) . ?
O2 C34 1.431(4) . ?
O3 C24 1.373(4) . ?
O3 C27 1.422(4) . ?
N1 C1 1.491(4) . ?
N1 C2 1.496(4) . ?
N1 C3 1.490(4) . ?
N2 C4 1.476(4) . ?
N2 C5 1.350(4) . ?
N2 C6 1.376(4) . ?
N3 C5 1.374(4) . ?
N3 C7 1.397(4) . ?
N3 C11 1.422(4) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.509(5) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C6 H6 0.9500 . ?
C6 C7 1.357(4) . ?
C7 C8 1.442(4) . ?
C8 C9 1.362(4) . ?
C8 C21 1.500(4) . ?
C9 C10 1.472(4) . ?
C9 C28 1.506(4) . ?
C10 C11 1.425(4) . ?
C10 C15 1.411(4) . ?
C11 C12 1.417(4) . ?
C12 C13 1.419(4) . ?
C13 C14 1.397(4) . ?
C13 C16 1.540(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.393(4) . ?
C15 C20 1.524(4) . ?
C16 C17 1.549(4) . ?
C16 C18 1.542(4) . ?
C16 C19 1.530(4) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.386(4) . ?
C21 C26 1.381(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.390(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.388(4) . ?
C24 C25 1.381(5) . ?
C25 H25 0.9500 . ?
C25 C26 1.398(5) . ?
C26 H26 0.9500 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.401(4) . ?
C28 C33 1.385(4) . ?
C29 H29 0.9500 . ?
C29 C30 1.382(4) . ?
C30 H30 0.9500 . ?
C30 C31 1.391(4) . ?
C31 C32 1.385(4) . ?
C32 H32 0.9500 . ?
C32 C33 1.394(4) . ?
C33 H33 0.9500 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
Cl2 C35 1.777(10) . ?
Cl3 C35 1.788(10) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
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
Pd1 O1 C12 C11 27.8(4) . . . . ?
Pd1 O1 C12 C13 -155.3(2) . . . . ?
Pd1 N1 C3 C4 -53.2(3) . . . . ?
O1 C12 C13 C14 179.7(3) . . . . ?
O1 C12 C13 C16 0.0(4) . . . . ?
O2 C31 C32 C33 179.9(3) . . . . ?
O3 C24 C25 C26 179.5(3) . . . . ?
N1 C3 C4 N2 71.1(4) . . . . ?
N2 C6 C7 N3 -1.4(3) . . . . ?
N2 C6 C7 C8 179.8(3) . . . . ?
N3 C7 C8 C9 4.7(4) . . . . ?
N3 C7 C8 C21 -170.9(3) . . . . ?
N3 C11 C12 O1 -4.3(4) . . . . ?
N3 C11 C12 C13 178.8(3) . . . . ?
C1 N1 C3 C4 -174.6(3) . . . . ?
C2 N1 C3 C4 68.4(3) . . . . ?
C4 N2 C5 Pd1 -4.0(4) . . . . ?
C4 N2 C5 N3 -178.8(3) . . . . ?
C4 N2 C6 C7 179.9(3) . . . . ?
C5 N2 C4 C3 -39.3(4) . . . . ?
C5 N2 C6 C7 0.5(4) . . . . ?
C5 N3 C7 C6 1.9(3) . . . . ?
C5 N3 C7 C8 -179.2(3) . . . . ?
C5 N3 C11 C10 171.2(3) . . . . ?
C5 N3 C11 C12 -11.9(4) . . . . ?
C6 N2 C4 C3 141.3(3) . . . . ?
C6 N2 C5 Pd1 175.4(2) . . . . ?
C6 N2 C5 N3 0.6(3) . . . . ?
C6 C7 C8 C9 -176.7(3) . . . . ?
C6 C7 C8 C21 7.7(5) . . . . ?
C7 N3 C5 Pd1 -176.4(2) . . . . ?
C7 N3 C5 N2 -1.5(3) . . . . ?
C7 N3 C11 C10 -8.0(4) . . . . ?
C7 N3 C11 C12 168.9(3) . . . . ?
C7 C8 C9 C10 -1.6(4) . . . . ?
C7 C8 C9 C28 -176.2(3) . . . . ?
C7 C8 C21 C22 -69.1(4) . . . . ?
C7 C8 C21 C26 105.6(4) . . . . ?
C8 C9 C10 C11 -6.3(4) . . . . ?
C8 C9 C10 C15 177.7(3) . . . . ?
C8 C9 C28 C29 -73.0(4) . . . . ?
C8 C9 C28 C33 107.8(4) . . . . ?
C8 C21 C22 C23 173.8(3) . . . . ?
C8 C21 C26 C25 -172.8(3) . . . . ?
C9 C8 C21 C22 115.5(4) . . . . ?
C9 C8 C21 C26 -69.7(4) . . . . ?
C9 C10 C11 N3 10.8(4) . . . . ?
C9 C10 C11 C12 -165.9(3) . . . . ?
C9 C10 C15 C14 167.6(3) . . . . ?
C9 C10 C15 C20 -14.3(5) . . . . ?
C9 C28 C29 C30 -179.0(3) . . . . ?
C9 C28 C33 C32 179.8(3) . . . . ?
C10 C9 C28 C29 112.4(3) . . . . ?
C10 C9 C28 C33 -66.8(4) . . . . ?
C10 C11 C12 O1 172.4(3) . . . . ?
C10 C11 C12 C13 -4.4(4) . . . . ?
C11 N3 C5 Pd1 4.3(4) . . . . ?
C11 N3 C5 N2 179.2(3) . . . . ?
C11 N3 C7 C6 -178.7(3) . . . . ?
C11 N3 C7 C8 0.2(4) . . . . ?
C11 C10 C15 C14 -8.5(4) . . . . ?
C11 C10 C15 C20 169.6(3) . . . . ?
C11 C12 C13 C14 -3.3(4) . . . . ?
C11 C12 C13 C16 177.0(3) . . . . ?
C12 C13 C14 C15 5.0(5) . . . . ?
C12 C13 C16 C17 59.8(4) . . . . ?
C12 C13 C16 C18 -59.9(4) . . . . ?
C12 C13 C16 C19 -180.0(3) . . . . ?
C13 C14 C15 C10 1.1(5) . . . . ?
C13 C14 C15 C20 -177.1(3) . . . . ?
C14 C13 C16 C17 -119.9(3) . . . . ?
C14 C13 C16 C18 120.4(3) . . . . ?
C14 C13 C16 C19 0.4(4) . . . . ?
C15 C10 C11 N3 -172.8(3) . . . . ?
C15 C10 C11 C12 10.4(4) . . . . ?
C16 C13 C14 C15 -175.3(3) . . . . ?
C21 C8 C9 C10 173.5(3) . . . . ?
C21 C8 C9 C28 -1.1(5) . . . . ?
C21 C22 C23 C24 -1.2(5) . . . . ?
C22 C21 C26 C25 2.1(5) . . . . ?
C22 C23 C24 O3 -178.5(3) . . . . ?
C22 C23 C24 C25 2.6(5) . . . . ?
C23 C24 C25 C26 -1.6(5) . . . . ?
C24 C25 C26 C21 -0.8(6) . . . . ?
C26 C21 C22 C23 -1.1(5) . . . . ?
C27 O3 C24 C23 172.2(3) . . . . ?
C27 O3 C24 C25 -8.8(5) . . . . ?
C28 C9 C10 C11 168.1(3) . . . . ?
C28 C9 C10 C15 -8.0(5) . . . . ?
C28 C29 C30 C31 -1.5(5) . . . . ?
C29 C28 C33 C32 0.6(5) . . . . ?
C29 C30 C31 O2 -179.0(3) . . . . ?
C29 C30 C31 C32 1.8(5) . . . . ?
C30 C31 C32 C33 -0.9(5) . . . . ?
C31 C32 C33 C28 -0.2(5) . . . . ?
C33 C28 C29 C30 0.3(5) . . . . ?
C34 O2 C31 C30 -172.4(3) . . . . ?
C34 O2 C31 C32 6.8(5) . . . . ?
