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#$Date: 2024-05-05 06:07:50 +0300 (Sun, 05 May 2024) $
#$Revision: 291649 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/55/7715559.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_7715559
loop_
_publ_author_name
'Leong, Derek W.'
'Shao, Yanwu'
'Ni, Zhen'
'Bhuvanesh, Nattamai'
'Ozerov, Oleg V.'
_publ_section_title
;
 A bis(PCN) palladium pincer complex with a remarkably planar
 2,5-diarylpyrazine core.
;
_journal_issue                   15
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6520
_journal_page_last               6523
_journal_paper_doi               10.1039/d3dt04248k
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C28 H36 Cl2 N2 O2 P2 Pd2, 2(C4 H8 O)'
_chemical_formula_sum            'C36 H52 Cl2 N2 O4 P2 Pd2'
_chemical_formula_weight         922.43
_chemical_properties_physical
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
_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             2019-08-23
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-09-20 deposited with the CCDC.	2024-03-26 downloaded from the CCDC.
;
_cell_angle_alpha                102.1850(10)
_cell_angle_beta                 92.1130(10)
_cell_angle_gamma                92.8890(10)
_cell_formula_units_Z            1
_cell_length_a                   7.7920(2)
_cell_length_b                   10.0383(3)
_cell_length_c                   12.4545(4)
_cell_measurement_reflns_used    9885
_cell_measurement_temperature    110.0
_cell_measurement_theta_max      70.022
_cell_measurement_theta_min      3.635
_cell_volume                     949.89(5)
_computing_cell_refinement
'SAINT V8.38 Bruker AXS Inc., Madison, WI, USA.'
_computing_data_reduction
'SAINT V8.38 Bruker AXS Inc., Madison, WI, USA.'
_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      110.0
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0216
_diffrn_reflns_av_unetI/netI     0.0239
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10512
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         70.017
_diffrn_reflns_theta_min         3.635
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    10.051
_exptl_absorpt_correction_T_max  0.3841
_exptl_absorpt_correction_T_min  0.1885
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0929 before and 0.0408 after correction. The Ratio of minimum to maximum transmission is 0.4908. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.613
_exptl_crystal_description       block
_exptl_crystal_F_000             470
_exptl_crystal_size_max          0.143
_exptl_crystal_size_mid          0.021
_exptl_crystal_size_min          0.018
_refine_diff_density_max         0.554
_refine_diff_density_min         -0.351
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     261
_refine_ls_number_reflns         3577
_refine_ls_number_restraints     96
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0181
_refine_ls_R_factor_gt           0.0175
_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)+(0.0146P)²+0.6197P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0434
_refine_ls_wR_factor_ref         0.0443
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3497
_reflns_number_total             3577
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt04248k2.cif
_cod_data_source_block           yws438
_cod_depositor_comments          'Adding full bibliography for 7715559.cif.'
_cod_database_code               7715559
_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_max   0.840
_shelx_estimated_absorpt_t_min   0.327
_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
 C15-C16 \\sim C16-C17 \\sim C17-C18
 with sigma of 0.02
 O2-C15 \\sim O2-C18
 with sigma of 0.02
 O2-C16 \\sim O2-C17
 with sigma of 0.02
 C16-C18 \\sim C15-C17
 with sigma of 0.02
3. Rigid bond restraints
 O2, C15, C16, C17, C18
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O2A, C15A, C16A, C17A, C18A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
O2 \\sim C15 \\sim C16 \\sim C17 \\sim C18: within 2A with sigma of 0.02 and
sigma for terminal atoms of 0.04
O2A \\sim C15A \\sim C16A \\sim C17A \\sim C18A: within 2A with sigma of 0.02
and sigma for terminal atoms of 0.04
Uanis(O2) = Uanis(O2A)
5. Same fragment restrains
{O2, C15, C16, C17, C18} sigma for 1-2: 0.01, 1-3: 0.04
as
{O2A, C15A, C16A, C17A, C18A}
6. Others
 Sof(O2A)=Sof(C15A)=Sof(H15C)=Sof(H15D)=Sof(C16A)=Sof(H16C)=Sof(H16D)=
 Sof(C17A)=Sof(H17C)=Sof(H17D)=Sof(C18A)=Sof(H18C)=Sof(H18D)=1-FVAR(1)
 Sof(O2)=Sof(C15)=Sof(H15A)=Sof(H15B)=Sof(C16)=Sof(H16A)=Sof(H16B)=Sof(C17)=
 Sof(H17A)=Sof(H17B)=Sof(C18)=Sof(H18A)=Sof(H18B)=FVAR(1)
7.a Ternary CH refined with riding coordinates:
 C9(H9), C12(H12)
7.b Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C16(H16A,H16B), C17(H17A,H17B), C18(H18A,H18B), C15A(H15C,
 H15D), C16A(H16C,H16D), C17A(H17C,H17D), C18A(H18C,H18D)
7.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C8(H8)
7.d Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C13(H13A,H13B,H13C), C14(H14A,H14B,
 H14C)
;
_olex2_submission_special_instructions 'No special instructions were received'
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
Pd1 Pd 0.71809(2) 0.59824(2) 0.25783(2) 0.01677(5) Uani 1 1 d . . . . .
Cl1 Cl 0.77580(6) 0.37963(4) 0.28934(3) 0.02392(10) Uani 1 1 d . . . . .
P1 P 0.85202(6) 0.74130(4) 0.39842(4) 0.01814(9) Uani 1 1 d . . . . .
O1 O 0.78480(16) 0.89479(12) 0.39491(10) 0.0222(3) Uani 1 1 d . . . . .
N1 N 0.58201(18) 0.52787(15) 0.10250(12) 0.0184(3) Uani 1 1 d . . . . .
C1 C 0.6475(2) 0.77128(18) 0.22756(15) 0.0191(3) Uani 1 1 d . . . . .
C2 C 0.6863(2) 0.89604(18) 0.29960(14) 0.0192(3) Uani 1 1 d . . . . .
C3 C 0.6312(2) 1.01719(18) 0.27821(15) 0.0214(4) Uani 1 1 d . . . . .
H3 H 0.660316 1.101729 0.327833 0.026 Uiso 1 1 calc R . . . .
C4 C 0.5317(2) 1.01171(18) 0.18163(15) 0.0218(4) Uani 1 1 d . . . . .
H4 H 0.490986 1.093639 0.166176 0.026 Uiso 1 1 calc R . . . .
C5 C 0.4909(2) 0.88859(18) 0.10758(14) 0.0205(4) Uani 1 1 d . . . . .
H5 H 0.423647 0.886714 0.042015 0.025 Uiso 1 1 calc R . . . .
C6 C 0.5495(2) 0.76764(18) 0.13040(14) 0.0188(3) Uani 1 1 d . . . . .
C7 C 0.5192(2) 0.63095(18) 0.06015(14) 0.0185(3) Uani 1 1 d . . . . .
C8 C 0.5636(2) 0.40002(18) 0.04399(14) 0.0187(3) Uani 1 1 d . . . . .
H8 H 0.607799 0.328463 0.073944 0.022 Uiso 1 1 calc R . . . .
C9 C 0.8104(2) 0.72443(19) 0.53771(15) 0.0228(4) Uani 1 1 d . . . . .
H9 H 0.875471 0.646630 0.553126 0.027 Uiso 1 1 calc R . . . .
C10 C 0.6190(3) 0.6887(2) 0.54577(18) 0.0357(5) Uani 1 1 d . . . . .
H10A H 0.551906 0.762484 0.529184 0.054 Uiso 1 1 calc GR . . . .
H10B H 0.597391 0.677141 0.620374 0.054 Uiso 1 1 calc GR . . . .
H10C H 0.585065 0.603584 0.492918 0.054 Uiso 1 1 calc GR . . . .
C11 C 0.8719(3) 0.8523(2) 0.62357(16) 0.0314(4) Uani 1 1 d . . . . .
H11A H 0.996008 0.869702 0.619121 0.047 Uiso 1 1 calc GR . . . .
H11B H 0.847324 0.838413 0.697172 0.047 Uiso 1 1 calc GR . . . .
H11C H 0.811610 0.930695 0.609416 0.047 Uiso 1 1 calc GR . . . .
C12 C 1.0841(2) 0.76503(19) 0.38900(15) 0.0222(4) Uani 1 1 d . . . . .
H12 H 1.127228 0.847193 0.445668 0.027 Uiso 1 1 calc R . . . .
C13 C 1.1728(3) 0.6405(2) 0.41227(18) 0.0305(4) Uani 1 1 d . . . . .
H13A H 1.169364 0.640233 0.490806 0.046 Uiso 1 1 calc GR . . . .
H13B H 1.292694 0.644716 0.391529 0.046 Uiso 1 1 calc GR . . . .
H13C H 1.112860 0.556900 0.369360 0.046 Uiso 1 1 calc GR . . . .
C14 C 1.1250(3) 0.7896(2) 0.27528(16) 0.0279(4) Uani 1 1 d . . . . .
H14A H 1.097954 0.705500 0.219789 0.042 Uiso 1 1 calc GR . . . .
H14B H 1.247464 0.816891 0.274575 0.042 Uiso 1 1 calc GR . . . .
H14C H 1.055849 0.862283 0.258653 0.042 Uiso 1 1 calc GR . . . .
O2 O 1.2513(14) 0.2302(12) 0.1116(16) 0.0356(11) Uani 0.562(6) 1 d D U P A 1
C15 C 1.1334(10) 0.1260(6) 0.0487(6) 0.0355(14) Uani 0.562(6) 1 d D U P A 1
H15A H 1.112041 0.052276 0.089205 0.043 Uiso 0.562(6) 1 calc R . P A 1
H15B H 1.181606 0.085964 -0.022576 0.043 Uiso 0.562(6) 1 calc R . P A 1
C16 C 0.9672(5) 0.1921(4) 0.0300(3) 0.0361(12) Uani 0.562(6) 1 d D U P A 1
H16A H 0.914165 0.153928 -0.044274 0.043 Uiso 0.562(6) 1 calc R . P A 1
H16B H 0.883432 0.180892 0.085839 0.043 Uiso 0.562(6) 1 calc R . P A 1
C17 C 1.0288(8) 0.3401(6) 0.0422(5) 0.0389(16) Uani 0.562(6) 1 d D U P A 1
H17A H 1.076851 0.357326 -0.026417 0.047 Uiso 0.562(6) 1 calc R . P A 1
H17B H 0.935315 0.402131 0.063836 0.047 Uiso 0.562(6) 1 calc R . P A 1
C18 C 1.1657(6) 0.3550(5) 0.1327(5) 0.0378(12) Uani 0.562(6) 1 d D U P A 1
H18A H 1.247519 0.433383 0.131643 0.045 Uiso 0.562(6) 1 calc R . P A 1
H18B H 1.113877 0.369421 0.205302 0.045 Uiso 0.562(6) 1 calc R . P A 1
O2A O 1.2751(19) 0.2425(17) 0.125(2) 0.0356(11) Uani 0.438(6) 1 d D U P A 2
C15A C 1.2135(8) 0.3690(6) 0.1828(5) 0.0295(13) Uani 0.438(6) 1 d D U P A 2
H15C H 1.310381 0.436091 0.211669 0.035 Uiso 0.438(6) 1 calc R . P A 2
H15D H 1.144080 0.354404 0.244770 0.035 Uiso 0.438(6) 1 calc R . P A 2
C16A C 1.1029(8) 0.4176(6) 0.0963(4) 0.0316(14) Uani 0.438(6) 1 d D U P A 2
H16C H 1.003625 0.465564 0.129665 0.038 Uiso 0.438(6) 1 calc R . P A 2
H16D H 1.171301 0.479720 0.059946 0.038 Uiso 0.438(6) 1 calc R . P A 2
C17A C 1.0434(11) 0.2861(8) 0.0148(6) 0.041(2) Uani 0.438(6) 1 d D U P A 2
H17C H 0.916545 0.271553 0.011851 0.049 Uiso 0.438(6) 1 calc R . P A 2
H17D H 1.081187 0.288162 -0.059893 0.049 Uiso 0.438(6) 1 calc R . P A 2
C18A C 1.1284(14) 0.1765(8) 0.0597(9) 0.039(2) Uani 0.438(6) 1 d D U P A 2
H18C H 1.048752 0.135072 0.105320 0.046 Uiso 0.438(6) 1 calc R . P A 2
H18D H 1.163445 0.103836 -0.000950 0.046 Uiso 0.438(6) 1 calc R . P A 2
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'
O O 0.0492 0.0322 '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
P1 Pd1 Cl1 103.983(16) . . ?
N1 Pd1 Cl1 96.54(4) . . ?
N1 Pd1 P1 159.12(4) . . ?
C1 Pd1 Cl1 174.38(5) . . ?
C1 Pd1 P1 80.24(5) . . ?
C1 Pd1 N1 79.53(7) . . ?
O1 P1 Pd1 106.25(5) . . ?
O1 P1 C9 103.00(8) . . ?
O1 P1 C12 102.75(8) . . ?
C9 P1 Pd1 119.56(6) . . ?
C9 P1 C12 107.92(9) . . ?
C12 P1 Pd1 115.24(6) . . ?
C2 O1 P1 112.78(11) . . ?
C7 N1 Pd1 112.98(12) . . ?
C8 N1 Pd1 127.24(12) . . ?
C8 N1 C7 119.64(15) . . ?
C2 C1 Pd1 122.80(13) . . ?
C2 C1 C6 119.17(16) . . ?
C6 C1 Pd1 118.00(13) . . ?
C1 C2 O1 117.16(15) . . ?
C3 C2 O1 120.83(15) . . ?
C3 C2 C1 122.01(16) . . ?
C2 C3 H3 120.9 . . ?
C2 C3 C4 118.16(16) . . ?
C4 C3 H3 120.9 . . ?
C3 C4 H4 119.4 . . ?
C5 C4 C3 121.30(17) . . ?
C5 C4 H4 119.4 . . ?
C4 C5 H5 120.2 . . ?
C4 C5 C6 119.52(16) . . ?
C6 C5 H5 120.2 . . ?
C1 C6 C7 114.28(16) . . ?
C5 C6 C1 119.84(16) . . ?
C5 C6 C7 125.89(16) . . ?
N1 C7 C6 115.11(15) . . ?
N1 C7 C8 118.91(16) . 2_665 ?
C8 C7 C6 125.97(16) 2_665 . ?
N1 C8 C7 121.45(17) . 2_665 ?
N1 C8 H8 119.3 . . ?
C7 C8 H8 119.3 2_665 . ?
P1 C9 H9 107.8 . . ?
C10 C9 P1 109.60(14) . . ?
C10 C9 H9 107.8 . . ?
C10 C9 C11 111.35(16) . . ?
C11 C9 P1 112.35(13) . . ?
C11 C9 H9 107.8 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
P1 C12 H12 108.6 . . ?
C13 C12 P1 110.11(13) . . ?
C13 C12 H12 108.6 . . ?
C14 C12 P1 109.86(13) . . ?
C14 C12 H12 108.6 . . ?
C14 C12 C13 111.10(16) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C18 O2 C15 107.8(5) . . ?
O2 C15 H15A 110.2 . . ?
O2 C15 H15B 110.2 . . ?
O2 C15 C16 107.5(5) . . ?
H15A C15 H15B 108.5 . . ?
C16 C15 H15A 110.2 . . ?
C16 C15 H15B 110.2 . . ?
C15 C16 H16A 111.4 . . ?
C15 C16 H16B 111.4 . . ?
H16A C16 H16B 109.3 . . ?
C17 C16 C15 101.9(4) . . ?
C17 C16 H16A 111.4 . . ?
C17 C16 H16B 111.4 . . ?
C16 C17 H17A 111.6 . . ?
C16 C17 H17B 111.6 . . ?
H17A C17 H17B 109.4 . . ?
C18 C17 C16 101.1(4) . . ?
C18 C17 H17A 111.6 . . ?
C18 C17 H17B 111.6 . . ?
O2 C18 C17 105.7(6) . . ?
O2 C18 H18A 110.6 . . ?
O2 C18 H18B 110.6 . . ?
C17 C18 H18A 110.6 . . ?
C17 C18 H18B 110.6 . . ?
H18A C18 H18B 108.7 . . ?
C18A O2A C15A 103.7(7) . . ?
O2A C15A H15C 110.9 . . ?
O2A C15A H15D 110.9 . . ?
O2A C15A C16A 104.2(9) . . ?
H15C C15A H15D 108.9 . . ?
C16A C15A H15C 110.9 . . ?
C16A C15A H15D 110.9 . . ?
C15A C16A H16C 111.0 . . ?
C15A C16A H16D 111.0 . . ?
H16C C16A H16D 109.0 . . ?
C17A C16A C15A 103.8(5) . . ?
C17A C16A H16C 111.0 . . ?
C17A C16A H16D 111.0 . . ?
C16A C17A H17C 111.0 . . ?
C16A C17A H17D 111.0 . . ?
H17C C17A H17D 109.0 . . ?
C18A C17A C16A 103.9(5) . . ?
C18A C17A H17C 111.0 . . ?
C18A C17A H17D 111.0 . . ?
O2A C18A C17A 105.9(9) . . ?
O2A C18A H18C 110.6 . . ?
O2A C18A H18D 110.6 . . ?
C17A C18A H18C 110.6 . . ?
C17A C18A H18D 110.6 . . ?
H18C C18A H18D 108.7 . . ?
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 2.3710(4) . ?
Pd1 P1 2.2068(4) . ?
Pd1 N1 2.1360(15) . ?
Pd1 C1 1.9545(18) . ?
P1 O1 1.6608(13) . ?
P1 C9 1.8175(19) . ?
P1 C12 1.8237(18) . ?
O1 C2 1.392(2) . ?
N1 C7 1.361(2) . ?
N1 C8 1.333(2) . ?
C1 C2 1.390(2) . ?
C1 C6 1.399(2) . ?
C2 C3 1.384(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.397(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.392(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.398(3) . ?
C6 C7 1.466(2) . ?
C7 C8 1.394(2) 2_665 ?
C8 H8 0.9500 . ?
C9 H9 1.0000 . ?
C9 C10 1.528(3) . ?
C9 C11 1.530(3) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12 1.0000 . ?
C12 C13 1.533(3) . ?
C12 C14 1.530(3) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
O2 C15 1.433(10) . ?
O2 C18 1.428(9) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.518(6) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.513(6) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.501(6) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
O2A C15A 1.437(13) . ?
O2A C18A 1.424(10) . ?
C15A H15C 0.9900 . ?
C15A H15D 0.9900 . ?
C15A C16A 1.529(6) . ?
C16A H16C 0.9900 . ?
C16A H16D 0.9900 . ?
C16A C17A 1.525(7) . ?
C17A H17C 0.9900 . ?
C17A H17D 0.9900 . ?
C17A C18A 1.506(8) . ?
C18A H18C 0.9900 . ?
C18A H18D 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 P1 O1 C2 -8.62(12) . . . . ?
Pd1 P1 C9 C10 -39.49(16) . . . . ?
Pd1 P1 C9 C11 -163.85(12) . . . . ?
Pd1 P1 C12 C13 -75.30(14) . . . . ?
Pd1 P1 C12 C14 47.37(14) . . . . ?
Pd1 N1 C7 C6 -2.66(18) . . . . ?
Pd1 N1 C7 C8 176.23(12) . . . 2_665 ?
Pd1 N1 C8 C7 -175.63(12) . . . 2_665 ?
Pd1 C1 C2 O1 2.2(2) . . . . ?
Pd1 C1 C2 C3 -178.20(13) . . . . ?
Pd1 C1 C6 C5 177.61(13) . . . . ?
Pd1 C1 C6 C7 -2.7(2) . . . . ?
P1 O1 C2 C1 5.0(2) . . . . ?
P1 O1 C2 C3 -174.62(14) . . . . ?
O1 P1 C9 C10 77.97(14) . . . . ?
O1 P1 C9 C11 -46.39(16) . . . . ?
O1 P1 C12 C13 169.62(13) . . . . ?
O1 P1 C12 C14 -67.72(14) . . . . ?
O1 C2 C3 C4 -179.50(16) . . . . ?
C1 C2 C3 C4 0.9(3) . . . . ?
C1 C6 C7 N1 3.5(2) . . . . ?
C1 C6 C7 C8 -175.27(16) . . . 2_665 ?
C2 C1 C6 C5 -0.6(3) . . . . ?
C2 C1 C6 C7 179.04(15) . . . . ?
C2 C3 C4 C5 -1.1(3) . . . . ?
C3 C4 C5 C6 0.4(3) . . . . ?
C4 C5 C6 C1 0.4(3) . . . . ?
C4 C5 C6 C7 -179.17(17) . . . . ?
C5 C6 C7 N1 -176.85(16) . . . . ?
C5 C6 C7 C8 4.4(3) . . . 2_665 ?
C6 C1 C2 O1 -179.67(15) . . . . ?
C6 C1 C2 C3 -0.1(3) . . . . ?
C7 N1 C8 C7 -0.1(3) . . . 2_665 ?
C8 N1 C7 C6 -178.82(15) . . . . ?
C8 N1 C7 C8 0.1(3) . . . 2_665 ?
C9 P1 O1 C2 -135.11(12) . . . . ?
C9 P1 C12 C13 61.22(15) . . . . ?
C9 P1 C12 C14 -176.11(13) . . . . ?
C12 P1 O1 C2 112.80(12) . . . . ?
C12 P1 C9 C10 -173.81(14) . . . . ?
C12 P1 C9 C11 61.84(16) . . . . ?
O2 C15 C16 C17 23.5(11) . . . . ?
C15 O2 C18 C17 -24.8(15) . . . . ?
C15 C16 C17 C18 -36.9(5) . . . . ?
C16 C17 C18 O2 38.9(10) . . . . ?
C18 O2 C15 C16 0.4(16) . . . . ?
O2A C15A C16A C17A 26.3(12) . . . . ?
C15A O2A C18A C17A 41.7(19) . . . . ?
C15A C16A C17A C18A -1.6(8) . . . . ?
C16A C17A C18A O2A -24.0(14) . . . . ?
C18A O2A C15A C16A -42.2(18) . . . . ?
