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#$Date: 2024-02-04 14:32:31 +0200 (Sun, 04 Feb 2024) $
#$Revision: 289645 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/04/1570475.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_1570475
loop_
_publ_author_name
'Liu, Yue'
'Yang, Gang'
'Li, Chao'
'Tan, Chen'
'Chen, Min'
_publ_section_title
;
 Ligand pre-inserted α-diimine palladium catalysts and mechanism studies
 in olefin polymerization
;
_journal_issue                   1
_journal_name_full               'Polymer Chemistry'
_journal_page_first              40
_journal_page_last               45
_journal_paper_doi               10.1039/D3PY01011B
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         'C47 H44 Cl N2 Pd'
_chemical_formula_sum            'C47 H44 Cl N2 Pd'
_chemical_formula_weight         778.69
_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   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2023-05-20
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2023-05-29 deposited with the CCDC.	2023-11-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.6140(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.1884(5)
_cell_length_b                   10.6212(3)
_cell_length_c                   20.1144(5)
_cell_measurement_reflns_used    9491
_cell_measurement_temperature    170
_cell_measurement_theta_max      26.354
_cell_measurement_theta_min      2.600
_cell_volume                     3907.20(18)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      170
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0602
_diffrn_reflns_av_unetI/netI     0.0478
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            37208
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.413
_diffrn_reflns_theta_min         2.125
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.578
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5184
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1367 before and 0.0656 after correction.
The Ratio of minimum to maximum transmission is 0.6955.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.324
_exptl_crystal_description       block
_exptl_crystal_F_000             1612
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.271
_refine_diff_density_min         -0.886
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     488
_refine_ls_number_reflns         7963
_refine_ls_number_restraints     485
_refine_ls_restrained_S_all      1.104
_refine_ls_R_factor_all          0.0662
_refine_ls_R_factor_gt           0.0596
_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)+(0.0890P)²+8.9186P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1702
_refine_ls_wR_factor_ref         0.1758
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7087
_reflns_number_total             7963
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3py01011b2.cif
_cod_data_source_block           lpd2_0m
_cod_depositor_comments
'Adding full bibliography for 1570475--1570477.cif.'
_cod_database_code               1570475
_shelx_shelxl_version_number     2019/2
_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   0.977
_shelx_estimated_absorpt_t_min   0.939
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H48A,H48B} of C48, {H46A,H46B} of C46
 At 1.5 times of:
  All C(H,H,H) groups, {H39A,H39B} of C39
2. Restrained distances
 Pd1-C50 = Pd1-C51
 2.1 with sigma of 0.02
 Pd1-Cl1 \\sim Pd1-Cl00
 with sigma of 0.02
3. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
4. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 2A
All non-hydrogen atoms have similar U: within 2A with sigma of 0.005 and sigma
for terminal atoms of 0.01 within 2A
Uanis(C51) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
5. Others
 Fixed Sof: Cl00(0.5) Cl1(0.5) C51(0.5) H51A(0.5) H51B(0.5) H51C(0.5) C50(0.5)
 H50A(0.5) H50B(0.5) H50C(0.5)
6.a Ternary CH refined with riding coordinates:
 C21(H21), C1(H1)
6.b Secondary CH2 refined with riding coordinates:
 C46(H46A,H46B)
6.c Aromatic/amide H refined with riding coordinates:
 C15(H15), C18(H18), C7(H7), C3(H3), C9(H9), C11(H11), C23(H23), C27(H27),
 C10(H10), C6(H6), C29(H29), C25(H25), C26(H26), C24(H24), C5(H5), C4(H4),
 C13(H13), C38(H38), C12(H12), C30(H30), C31(H31), C41(H41), C32(H32), C44(H44),
  C43(H43), C42(H42), C47(H47)
6.d X=CH2 refined with riding coordinates:
 C48(H48A,H48B)
6.e Idealised Me refined as rotating group:
 C35(H35A,H35B,H35C), C17(H17A,H17B,H17C), C51(H51A,H51B,H51C), C50(H50A,H50B,
 H50C)
;
_olex2_submission_special_instructions 'No special instructions were received'
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 0.66238(2) 0.58549(3) 0.63486(2) 0.03568(14) Uani 1 1 d D U . . .
Cl00 Cl 0.73587(16) 0.4298(3) 0.69323(16) 0.0391(7) Uani 0.5 1 d D U P A 1
N1 N 0.74009(16) 0.6848(3) 0.59876(15) 0.0285(6) Uani 1 1 d . U . . .
N2 N 0.60415(19) 0.7398(4) 0.5869(2) 0.0471(8) Uani 1 1 d . U . . .
C22 C 0.7799(2) 0.4050(4) 0.4626(2) 0.0354(7) Uani 1 1 d . U . . .
C15 C 0.94176(19) 0.6604(4) 0.66344(19) 0.0288(7) Uani 1 1 d . U . . .
H15 H 0.981008 0.682417 0.703449 0.035 Uiso 1 1 calc R U . . .
C19 C 0.81366(18) 0.6486(4) 0.60387(18) 0.0270(6) Uani 1 1 d . U . . .
Cl1 Cl 0.5783(3) 0.4846(5) 0.6645(4) 0.1007(16) Uani 0.5 1 d D U P A 2
C14 C 0.87054(18) 0.6804(4) 0.66391(18) 0.0277(6) Uani 1 1 d . U . . .
C16 C 0.9573(2) 0.6088(4) 0.6056(2) 0.0310(7) Uani 1 1 d . U . . .
C34 C 0.71643(19) 0.7911(4) 0.56875(19) 0.0312(7) Uani 1 1 d . U . . .
C2 C 0.8446(2) 0.8821(4) 0.71613(19) 0.0338(7) Uani 1 1 d . U . . .
C20 C 0.8267(2) 0.5822(4) 0.54919(19) 0.0292(7) Uani 1 1 d . U . . .
C21 C 0.7624(2) 0.5325(4) 0.49025(19) 0.0316(7) Uani 1 1 d . U . . .
H21 H 0.723136 0.514276 0.512143 0.038 Uiso 1 1 calc R U . . .
C8 C 0.9054(2) 0.6973(4) 0.79518(19) 0.0331(7) Uani 1 1 d . U . . .
C1 C 0.85277(19) 0.7406(4) 0.72542(18) 0.0305(7) Uani 1 1 d . U . . .
H1 H 0.803466 0.708122 0.724133 0.037 Uiso 1 1 calc R U . . .
C18 C 0.8993(2) 0.5657(4) 0.5503(2) 0.0318(7) Uani 1 1 d . U . . .
H18 H 0.909312 0.524064 0.512418 0.038 Uiso 1 1 calc R U . . .
C7 C 0.8971(2) 0.9551(4) 0.6987(2) 0.0365(7) Uani 1 1 d . U . . .
H7 H 0.939814 0.915883 0.693976 0.044 Uiso 1 1 calc R U . . .
C37 C 0.6384(2) 0.8203(4) 0.5615(2) 0.0419(8) Uani 1 1 d . U . . .
C28 C 0.7301(2) 0.6300(4) 0.4344(2) 0.0367(7) Uani 1 1 d . U . . .
C3 C 0.7824(2) 0.9422(4) 0.7225(2) 0.0394(8) Uani 1 1 d . U . . .
H3 H 0.746277 0.895109 0.735176 0.047 Uiso 1 1 calc R U . . .
C9 C 0.9078(2) 0.5707(4) 0.8128(2) 0.0412(8) Uani 1 1 d . U . . .
H9 H 0.878907 0.512204 0.780249 0.049 Uiso 1 1 calc R U . . .
C11 C 0.9937(3) 0.6138(5) 0.9248(2) 0.0520(10) Uani 1 1 d . U . . .
H11 H 1.022935 0.585628 0.969303 0.062 Uiso 1 1 calc R U . . .
C23 C 0.8061(2) 0.3076(4) 0.5102(2) 0.0445(9) Uani 1 1 d . U . . .
H23 H 0.815312 0.322950 0.558678 0.053 Uiso 1 1 calc R U . . .
C27 C 0.7676(2) 0.3806(4) 0.3925(2) 0.0416(8) Uani 1 1 d . U . . .
H27 H 0.750860 0.445912 0.359252 0.050 Uiso 1 1 calc R U . . .
C10 C 0.9515(2) 0.5281(5) 0.8770(2) 0.0499(10) Uani 1 1 d . U . . .
H10 H 0.952726 0.441120 0.888254 0.060 Uiso 1 1 calc R U . . .
C6 C 0.8879(3) 1.0832(4) 0.6883(2) 0.0430(9) Uani 1 1 d . U . . .
H6 H 0.924570 1.131518 0.677333 0.052 Uiso 1 1 calc R U . . .
C35 C 0.7594(2) 0.8841(4) 0.5418(2) 0.0356(8) Uani 1 1 d . U . . .
H35A H 0.762624 0.963517 0.567448 0.053 Uiso 1 1 calc R U . . .
H35B H 0.735165 0.898956 0.492108 0.053 Uiso 1 1 calc R U . . .
H35C H 0.808716 0.851168 0.548283 0.053 Uiso 1 1 calc R U . . .
C29 C 0.7740(3) 0.7020(4) 0.4046(2) 0.0421(8) Uani 1 1 d . U . . .
H29 H 0.825013 0.685962 0.417131 0.051 Uiso 1 1 calc R U . . .
C25 C 0.8043(2) 0.1655(5) 0.4174(3) 0.0491(9) Uani 1 1 d . U . . .
H25 H 0.811441 0.083570 0.401643 0.059 Uiso 1 1 calc R U . . .
C17 C 1.0351(2) 0.6031(4) 0.6029(2) 0.0388(9) Uani 1 1 d . U . . .
H17A H 1.044665 0.675710 0.576918 0.058 Uiso 1 1 calc R U . . .
H17B H 1.042286 0.525233 0.579663 0.058 Uiso 1 1 calc R U . . .
H17C H 1.068883 0.604587 0.650503 0.058 Uiso 1 1 calc R U . . .
C26 C 0.7797(3) 0.2606(5) 0.3707(3) 0.0498(9) Uani 1 1 d . U . . .
H26 H 0.770788 0.244633 0.322316 0.060 Uiso 1 1 calc R U . . .
C24 C 0.8186(3) 0.1893(5) 0.4880(3) 0.0504(10) Uani 1 1 d . U . . .
H24 H 0.837124 0.124212 0.520994 0.061 Uiso 1 1 calc R U . . .
C5 C 0.8258(3) 1.1412(5) 0.6938(2) 0.0493(9) Uani 1 1 d . U . . .
H5 H 0.819369 1.229321 0.686373 0.059 Uiso 1 1 calc R U . . .
C4 C 0.7729(3) 1.0703(5) 0.7104(2) 0.0484(9) Uani 1 1 d . U . . .
H4 H 0.729642 1.109994 0.713410 0.058 Uiso 1 1 calc R U . . .
C13 C 0.9491(2) 0.7805(5) 0.8427(2) 0.0420(9) Uani 1 1 d . U . . .
H13 H 0.949311 0.867089 0.831029 0.050 Uiso 1 1 calc R U . . .
C38 C 0.6557(2) 0.6546(5) 0.4141(2) 0.0511(10) Uani 1 1 d . U . . .
H38 H 0.624796 0.605824 0.433062 0.061 Uiso 1 1 calc R U . . .
C12 C 0.9929(3) 0.7386(5) 0.9077(2) 0.0506(10) Uani 1 1 d . U . . .
H12 H 1.022319 0.796818 0.940103 0.061 Uiso 1 1 calc R U . . .
C30 C 0.7435(3) 0.7969(5) 0.3568(2) 0.0543(10) Uani 1 1 d . U . . .
H30 H 0.773992 0.844963 0.336926 0.065 Uiso 1 1 calc R U . . .
C39 C 0.6065(3) 0.9396(6) 0.5242(4) 0.0648(15) Uani 1 1 d . U . . .
H39A H 0.592(4) 0.929(7) 0.470(4) 0.097 Uiso 1 1 d . U . . .
H39B H 0.565(4) 0.962(8) 0.539(4) 0.097 Uiso 1 1 d . U . . .
C31 C 0.6704(3) 0.8212(6) 0.3383(3) 0.0650(12) Uani 1 1 d . U . . .
H31 H 0.650107 0.886972 0.306235 0.078 Uiso 1 1 calc R U . . .
C41 C 0.4751(3) 0.7020(6) 0.5184(4) 0.0757(13) Uani 1 1 d . U . . .
H41 H 0.490933 0.654807 0.485538 0.091 Uiso 1 1 calc R U . . .
C32 C 0.6257(3) 0.7493(6) 0.3665(3) 0.0664(12) Uani 1 1 d . U . . .
H32 H 0.574571 0.765035 0.353261 0.080 Uiso 1 1 calc R U . . .
C40 C 0.5272(3) 0.7578(6) 0.5784(3) 0.0614(10) Uani 1 1 d . U . . .
C44 C 0.4288(3) 0.8277(7) 0.6182(4) 0.0804(13) Uani 1 1 d . U . . .
H44 H 0.411697 0.868556 0.652252 0.096 Uiso 1 1 calc R U . . .
C43 C 0.3816(4) 0.7791(7) 0.5623(4) 0.0833(14) Uani 1 1 d . U . . .
H43 H 0.330984 0.785759 0.557619 0.100 Uiso 1 1 calc R U . . .
C42 C 0.4020(3) 0.7186(7) 0.5099(4) 0.0842(14) Uani 1 1 d . U . . .
H42 H 0.366160 0.689396 0.469029 0.101 Uiso 1 1 calc R U . . .
C45 C 0.5066(3) 0.8193(7) 0.6281(4) 0.0763(12) Uani 1 1 d . U . . .
C46 C 0.5575(4) 0.8709(9) 0.6894(4) 0.0912(16) Uani 1 1 d . U . . .
H46A H 0.604332 0.825337 0.697452 0.109 Uiso 1 1 calc R U . . .
H46B H 0.539226 0.851801 0.729325 0.109 Uiso 1 1 calc R U . . .
C47 C 0.5731(5) 1.0033(11) 0.6911(6) 0.119(2) Uani 1 1 d . U . . .
H47 H 0.587274 1.032677 0.652541 0.142 Uiso 1 1 calc R U . . .
C48 C 0.5711(6) 1.0947(12) 0.7385(7) 0.148(4) Uani 1 1 d . U . . .
H48A H 0.557397 1.073668 0.778743 0.178 Uiso 1 1 calc R U . . .
H48B H 0.583324 1.179065 0.731101 0.178 Uiso 1 1 calc R U . . .
C51 C 0.7290(7) 0.4208(12) 0.6712(5) 0.026(2) Uani 0.5 1 d D U P A 2
H51A H 0.771760 0.423250 0.654139 0.039 Uiso 0.5 1 calc R U P A 2
H51B H 0.700315 0.344962 0.653546 0.039 Uiso 0.5 1 calc R U P A 2
H51C H 0.745230 0.419593 0.722272 0.039 Uiso 0.5 1 calc R U P A 2
C50 C 0.5720(10) 0.545(2) 0.6683(15) 0.099(4) Uani 0.5 1 d D U P A 1
H50A H 0.584054 0.475729 0.701989 0.149 Uiso 0.5 1 calc R U P A 1
H50B H 0.530712 0.520648 0.628151 0.149 Uiso 0.5 1 calc R U P A 1
H50C H 0.558891 0.619809 0.690433 0.149 Uiso 0.5 1 calc R U P A 1
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'
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
N1 Pd1 Cl00 98.56(11) . . ?
N1 Pd1 Cl1 176.15(19) . . ?
N1 Pd1 C51 96.5(4) . . ?
N2 Pd1 Cl00 174.02(14) . . ?
N2 Pd1 N1 77.39(13) . . ?
N2 Pd1 Cl1 100.34(16) . . ?
N2 Pd1 C51 171.2(3) . . ?
N2 Pd1 C50 85.9(5) . . ?
C51 Pd1 Cl1 85.4(4) . . ?
C50 Pd1 Cl00 97.5(5) . . ?
C50 Pd1 N1 161.8(6) . . ?
C19 N1 Pd1 128.2(2) . . ?
C34 N1 Pd1 114.1(2) . . ?
C34 N1 C19 117.7(3) . . ?
C37 N2 Pd1 116.8(3) . . ?
C37 N2 C40 119.7(4) . . ?
C40 N2 Pd1 123.5(3) . . ?
C23 C22 C21 118.4(4) . . ?
C27 C22 C21 123.0(4) . . ?
C27 C22 C23 118.5(4) . . ?
C14 C15 H15 119.2 . . ?
C14 C15 C16 121.7(3) . . ?
C16 C15 H15 119.2 . . ?
C14 C19 N1 119.3(3) . . ?
C20 C19 N1 119.1(3) . . ?
C20 C19 C14 121.6(3) . . ?
C15 C14 C19 118.0(3) . . ?
C15 C14 C1 122.3(3) . . ?
C19 C14 C1 119.6(3) . . ?
C15 C16 C17 120.5(3) . . ?
C18 C16 C15 118.3(3) . . ?
C18 C16 C17 121.3(3) . . ?
N1 C34 C37 115.2(3) . . ?
N1 C34 C35 126.3(3) . . ?
C35 C34 C37 118.4(3) . . ?
C7 C2 C1 121.7(4) . . ?
C3 C2 C1 120.2(4) . . ?
C3 C2 C7 118.1(4) . . ?
C19 C20 C21 119.6(3) . . ?
C19 C20 C18 117.8(3) . . ?
C18 C20 C21 122.5(3) . . ?
C22 C21 H21 105.3 . . ?
C20 C21 C22 111.9(3) . . ?
C20 C21 H21 105.3 . . ?
C28 C21 C22 114.7(3) . . ?
C28 C21 C20 113.2(3) . . ?
C28 C21 H21 105.3 . . ?
C9 C8 C1 119.1(4) . . ?
C13 C8 C1 122.4(4) . . ?
C13 C8 C9 118.4(4) . . ?
C14 C1 C8 111.8(3) . . ?
C14 C1 H1 106.1 . . ?
C2 C1 C14 110.9(3) . . ?
C2 C1 C8 115.2(3) . . ?
C2 C1 H1 106.1 . . ?
C8 C1 H1 106.1 . . ?
C16 C18 C20 121.6(3) . . ?
C16 C18 H18 119.2 . . ?
C20 C18 H18 119.2 . . ?
C2 C7 H7 119.4 . . ?
C6 C7 C2 121.1(4) . . ?
C6 C7 H7 119.4 . . ?
N2 C37 C34 116.4(4) . . ?
N2 C37 C39 125.7(4) . . ?
C34 C37 C39 117.9(4) . . ?
C29 C28 C21 121.7(4) . . ?
C38 C28 C21 120.1(4) . . ?
C38 C28 C29 118.1(4) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 C2 120.3(4) . . ?
C4 C3 H3 119.9 . . ?
C8 C9 H9 119.4 . . ?
C10 C9 C8 121.2(4) . . ?
C10 C9 H9 119.4 . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
C12 C11 C10 120.0(4) . . ?
C22 C23 H23 119.6 . . ?
C24 C23 C22 120.9(4) . . ?
C24 C23 H23 119.6 . . ?
C22 C27 H27 120.0 . . ?
C22 C27 C26 120.1(4) . . ?
C26 C27 H27 120.0 . . ?
C9 C10 C11 119.5(5) . . ?
C9 C10 H10 120.3 . . ?
C11 C10 H10 120.3 . . ?
C7 C6 H6 119.9 . . ?
C5 C6 C7 120.3(5) . . ?
C5 C6 H6 119.9 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C28 C29 H29 119.7 . . ?
C30 C29 C28 120.7(4) . . ?
C30 C29 H29 119.7 . . ?
C26 C25 H25 120.3 . . ?
C26 C25 C24 119.4(5) . . ?
C24 C25 H25 120.3 . . ?
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 . . ?
C27 C26 H26 119.4 . . ?
C25 C26 C27 121.1(4) . . ?
C25 C26 H26 119.4 . . ?
C23 C24 C25 119.9(5) . . ?
C23 C24 H24 120.0 . . ?
C25 C24 H24 120.0 . . ?
C6 C5 H5 120.3 . . ?
C6 C5 C4 119.5(5) . . ?
C4 C5 H5 120.3 . . ?
C3 C4 C5 120.7(4) . . ?
C3 C4 H4 119.6 . . ?
C5 C4 H4 119.6 . . ?
C8 C13 H13 119.6 . . ?
C8 C13 C12 120.8(5) . . ?
C12 C13 H13 119.6 . . ?
C28 C38 H38 119.5 . . ?
C28 C38 C32 121.0(5) . . ?
C32 C38 H38 119.5 . . ?
C11 C12 C13 120.1(5) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
C29 C30 H30 119.8 . . ?
C31 C30 C29 120.5(5) . . ?
C31 C30 H30 119.8 . . ?
C37 C39 H39A 111(4) . . ?
C37 C39 H39B 108(5) . . ?
H39A C39 H39B 112(6) . . ?
C30 C31 H31 120.2 . . ?
C30 C31 C32 119.7(5) . . ?
C32 C31 H31 120.2 . . ?
C40 C41 H41 120.8 . . ?
C42 C41 H41 120.8 . . ?
C42 C41 C40 118.4(7) . . ?
C38 C32 C31 120.0(5) . . ?
C38 C32 H32 120.0 . . ?
C31 C32 H32 120.0 . . ?
C41 C40 N2 118.0(5) . . ?
C45 C40 N2 119.6(6) . . ?
C45 C40 C41 122.3(5) . . ?
C43 C44 H44 119.7 . . ?
C43 C44 C45 120.5(7) . . ?
C45 C44 H44 119.7 . . ?
C44 C43 H43 118.3 . . ?
C44 C43 C42 123.4(6) . . ?
C42 C43 H43 118.3 . . ?
C41 C42 C43 118.5(7) . . ?
C41 C42 H42 120.8 . . ?
C43 C42 H42 120.8 . . ?
C40 C45 C44 116.6(7) . . ?
C40 C45 C46 123.2(6) . . ?
C46 C45 C44 120.2(7) . . ?
C45 C46 H46A 107.7 . . ?
C45 C46 H46B 107.7 . . ?
C45 C46 C47 118.7(8) . . ?
H46A C46 H46B 107.1 . . ?
C47 C46 H46A 107.7 . . ?
C47 C46 H46B 107.7 . . ?
C46 C47 H47 114.3 . . ?
C48 C47 C46 131.5(12) . . ?
C48 C47 H47 114.3 . . ?
C47 C48 H48A 120.0 . . ?
C47 C48 H48B 120.0 . . ?
H48A C48 H48B 120.0 . . ?
Pd1 C51 H51A 109.5 . . ?
Pd1 C51 H51B 109.5 . . ?
Pd1 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
Pd1 C50 H50A 109.5 . . ?
Pd1 C50 H50B 109.5 . . ?
Pd1 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
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
Pd1 Cl00 2.258(2) . ?
Pd1 N1 2.126(3) . ?
Pd1 N2 2.053(4) . ?
Pd1 Cl1 2.167(4) . ?
Pd1 C51 2.159(12) . ?
Pd1 C50 2.085(13) . ?
N1 C19 1.437(4) . ?
N1 C34 1.296(5) . ?
N2 C37 1.275(6) . ?
N2 C40 1.447(6) . ?
C22 C21 1.539(6) . ?
C22 C23 1.396(6) . ?
C22 C27 1.381(6) . ?
C15 H15 0.9500 . ?
C15 C14 1.386(5) . ?
C15 C16 1.399(5) . ?
C19 C14 1.402(5) . ?
C19 C20 1.391(5) . ?
C14 C1 1.521(5) . ?
C16 C18 1.390(5) . ?
C16 C17 1.511(5) . ?
C34 C37 1.493(5) . ?
C34 C35 1.490(5) . ?
C2 C1 1.516(6) . ?
C2 C7 1.397(6) . ?
C2 C3 1.394(6) . ?
C20 C21 1.523(5) . ?
C20 C18 1.398(5) . ?
C21 H21 1.0000 . ?
C21 C28 1.516(6) . ?
C8 C1 1.531(5) . ?
C8 C9 1.388(6) . ?
C8 C13 1.383(6) . ?
C1 H1 1.0000 . ?
C18 H18 0.9500 . ?
C7 H7 0.9500 . ?
C7 C6 1.380(6) . ?
C37 C39 1.505(6) . ?
C28 C29 1.399(6) . ?
C28 C38 1.385(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.385(7) . ?
C9 H9 0.9500 . ?
C9 C10 1.386(6) . ?
C11 H11 0.9500 . ?
C11 C10 1.391(7) . ?
C11 C12 1.369(7) . ?
C23 H23 0.9500 . ?
C23 C24 1.379(7) . ?
C27 H27 0.9500 . ?
C27 C26 1.391(7) . ?
C10 H10 0.9500 . ?
C6 H6 0.9500 . ?
C6 C5 1.374(7) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C29 H29 0.9500 . ?
C29 C30 1.394(7) . ?
C25 H25 0.9500 . ?
C25 C26 1.362(7) . ?
C25 C24 1.386(7) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C26 H26 0.9500 . ?
C24 H24 0.9500 . ?
C5 H5 0.9500 . ?
C5 C4 1.382(8) . ?
C4 H4 0.9500 . ?
C13 H13 0.9500 . ?
C13 C12 1.396(6) . ?
C38 H38 0.9500 . ?
C38 C32 1.388(8) . ?
C12 H12 0.9500 . ?
C30 H30 0.9500 . ?
C30 C31 1.363(8) . ?
C39 H39A 1.04(8) . ?
C39 H39B 0.95(8) . ?
C31 H31 0.9500 . ?
C31 C32 1.394(9) . ?
C41 H41 0.9500 . ?
C41 C40 1.442(9) . ?
C41 C42 1.371(8) . ?
C32 H32 0.9500 . ?
C40 C45 1.350(9) . ?
C44 H44 0.9500 . ?
C44 C43 1.317(10) . ?
C44 C45 1.447(8) . ?
C43 H43 0.9500 . ?
C43 C42 1.388(11) . ?
C42 H42 0.9500 . ?
C45 C46 1.430(11) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C47 1.435(14) . ?
C47 H47 0.9500 . ?
C47 C48 1.369(13) . ?
C48 H48A 0.9500 . ?
C48 H48B 0.9500 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
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 N1 C19 C14 -87.2(4) . . . . ?
Pd1 N1 C19 C20 92.5(4) . . . . ?
Pd1 N1 C34 C37 -3.3(4) . . . . ?
Pd1 N1 C34 C35 176.5(3) . . . . ?
Pd1 N2 C37 C34 1.0(6) . . . . ?
Pd1 N2 C37 C39 179.8(5) . . . . ?
Pd1 N2 C40 C41 -85.9(6) . . . . ?
Pd1 N2 C40 C45 90.5(6) . . . . ?
N1 C19 C14 C15 -171.0(3) . . . . ?
N1 C19 C14 C1 6.2(5) . . . . ?
N1 C19 C20 C21 -9.0(5) . . . . ?
N1 C19 C20 C18 170.0(3) . . . . ?
N1 C34 C37 N2 1.7(6) . . . . ?
N1 C34 C37 C39 -177.3(5) . . . . ?
N2 C40 C45 C44 -176.6(5) . . . . ?
N2 C40 C45 C46 1.3(10) . . . . ?
C22 C21 C28 C29 -81.1(5) . . . . ?
C22 C21 C28 C38 102.3(5) . . . . ?
C22 C23 C24 C25 -0.9(7) . . . . ?
C22 C27 C26 C25 -0.5(7) . . . . ?
C15 C14 C1 C2 91.9(4) . . . . ?
C15 C14 C1 C8 -38.2(5) . . . . ?
C15 C16 C18 C20 5.2(6) . . . . ?
C19 N1 C34 C37 176.8(3) . . . . ?
C19 N1 C34 C35 -3.4(6) . . . . ?
C19 C14 C1 C2 -85.2(4) . . . . ?
C19 C14 C1 C8 144.8(4) . . . . ?
C19 C20 C21 C22 -144.7(4) . . . . ?
C19 C20 C21 C28 83.8(4) . . . . ?
C19 C20 C18 C16 2.9(6) . . . . ?
C14 C15 C16 C18 -6.3(6) . . . . ?
C14 C15 C16 C17 172.3(4) . . . . ?
C14 C19 C20 C21 170.7(3) . . . . ?
C14 C19 C20 C18 -10.3(6) . . . . ?
C16 C15 C14 C19 -0.8(6) . . . . ?
C16 C15 C14 C1 -177.8(4) . . . . ?
C34 N1 C19 C14 92.6(4) . . . . ?
C34 N1 C19 C20 -87.7(4) . . . . ?
C2 C7 C6 C5 -1.1(6) . . . . ?
C2 C3 C4 C5 -1.9(7) . . . . ?
C20 C19 C14 C15 9.3(5) . . . . ?
C20 C19 C14 C1 -173.5(3) . . . . ?
C20 C21 C28 C29 48.9(5) . . . . ?
C20 C21 C28 C38 -127.7(4) . . . . ?
C21 C22 C23 C24 176.2(4) . . . . ?
C21 C22 C27 C26 -175.4(4) . . . . ?
C21 C20 C18 C16 -178.2(4) . . . . ?
C21 C28 C29 C30 -175.6(4) . . . . ?
C21 C28 C38 C32 175.6(5) . . . . ?
C8 C9 C10 C11 0.2(7) . . . . ?
C8 C13 C12 C11 0.7(7) . . . . ?
C1 C2 C7 C6 178.0(4) . . . . ?
C1 C2 C3 C4 -176.5(4) . . . . ?
C1 C8 C9 C10 -176.3(4) . . . . ?
C1 C8 C13 C12 175.8(4) . . . . ?
C18 C20 C21 C22 36.4(5) . . . . ?
C18 C20 C21 C28 -95.1(4) . . . . ?
C7 C2 C1 C14 -49.7(5) . . . . ?
C7 C2 C1 C8 78.5(4) . . . . ?
C7 C2 C3 C4 1.3(6) . . . . ?
C7 C6 C5 C4 0.4(7) . . . . ?
C37 N2 C40 C41 91.4(7) . . . . ?
C37 N2 C40 C45 -92.3(7) . . . . ?
C28 C29 C30 C31 0.1(7) . . . . ?
C28 C38 C32 C31 0.1(8) . . . . ?
C3 C2 C1 C14 128.0(4) . . . . ?
C3 C2 C1 C8 -103.8(4) . . . . ?
C3 C2 C7 C6 0.2(6) . . . . ?
C9 C8 C1 C14 -62.2(5) . . . . ?
C9 C8 C1 C2 170.0(4) . . . . ?
C9 C8 C13 C12 -1.8(6) . . . . ?
C23 C22 C21 C20 52.8(5) . . . . ?
C23 C22 C21 C28 -176.5(4) . . . . ?
C23 C22 C27 C26 1.4(6) . . . . ?
C27 C22 C21 C20 -130.4(4) . . . . ?
C27 C22 C21 C28 0.3(5) . . . . ?
C27 C22 C23 C24 -0.7(6) . . . . ?
C10 C11 C12 C13 1.0(8) . . . . ?
C6 C5 C4 C3 1.1(7) . . . . ?
C35 C34 C37 N2 -178.2(4) . . . . ?
C35 C34 C37 C39 2.9(7) . . . . ?
C29 C28 C38 C32 -1.1(7) . . . . ?
C29 C30 C31 C32 -1.1(8) . . . . ?
C17 C16 C18 C20 -173.4(4) . . . . ?
C26 C25 C24 C23 1.9(7) . . . . ?
C24 C25 C26 C27 -1.2(7) . . . . ?
C13 C8 C1 C14 120.2(4) . . . . ?
C13 C8 C1 C2 -7.6(5) . . . . ?
C13 C8 C9 C10 1.4(6) . . . . ?
C38 C28 C29 C30 1.0(6) . . . . ?
C12 C11 C10 C9 -1.4(8) . . . . ?
C30 C31 C32 C38 1.0(9) . . . . ?
C41 C40 C45 C44 -0.4(9) . . . . ?
C41 C40 C45 C46 177.4(7) . . . . ?
C40 N2 C37 C34 -176.4(5) . . . . ?
C40 N2 C37 C39 2.4(8) . . . . ?
C40 C41 C42 C43 -5.4(10) . . . . ?
C40 C45 C46 C47 99.7(9) . . . . ?
C44 C43 C42 C41 3.9(12) . . . . ?
C44 C45 C46 C47 -82.5(10) . . . . ?
C43 C44 C45 C40 -1.3(10) . . . . ?
C43 C44 C45 C46 -179.2(7) . . . . ?
C42 C41 C40 N2 -179.9(6) . . . . ?
C42 C41 C40 C45 3.8(10) . . . . ?
C45 C44 C43 C42 -0.4(11) . . . . ?
C45 C46 C47 C48 127.3(11) . . . . ?
