#------------------------------------------------------------------------------
#$Date: 2024-11-09 14:07:10 +0200 (Sat, 09 Nov 2024) $
#$Revision: 295862 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/10/7711032.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_7711032
loop_
_publ_author_name
'Gutierrez Suburu, Matias E.'
'Maisuls, Iván'
'Kösters, Jutta'
'Strassert, Cristian A.'
_publ_section_title
;
 Room-temperature luminescence from Pd(ii) and Pt(ii) complexes: from
 mechanochromic crystals to flexible polymer matrices
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT01693A
_journal_year                    2022
_chemical_formula_sum            'C31.5 H26 Cl N3 O3 Pd'
_chemical_formula_weight         636.40
_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
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2022-03-28 deposited with the CCDC.	2022-07-18 downloaded from the CCDC.
;
_cell_angle_alpha                107.6190(10)
_cell_angle_beta                 104.4560(10)
_cell_angle_gamma                92.1000(10)
_cell_formula_units_Z            4
_cell_length_a                   13.3761(6)
_cell_length_b                   14.5201(7)
_cell_length_c                   14.6042(7)
_cell_measurement_reflns_used    9779
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.08
_cell_measurement_theta_min      2.44
_cell_volume                     2598.4(2)
_computing_cell_refinement       'SAINT V8.18C (Bruker AXS Inc.)'
_computing_data_collection       'APEX2 v2012.2-0'
_computing_data_reduction        'SAINT V8.18C (Bruker AXS Inc.)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Photon 100 CMOS-detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0218
_diffrn_reflns_av_unetI/netI     0.0274
_diffrn_reflns_Laue_measured_fraction_full 0.965
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            27737
_diffrn_reflns_point_group_measured_fraction_full 0.965
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.700
_diffrn_reflns_theta_min         2.034
_diffrn_source                   MoK\a
_exptl_absorpt_coefficient_mu    0.858
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_correction_T_min  0.5466
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.627
_exptl_crystal_description       plate
_exptl_crystal_F_000             1292
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.676
_refine_diff_density_min         -0.993
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     718
_refine_ls_number_reflns         13047
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0284
_refine_ls_R_factor_gt           0.0254
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0286P)²+2.3506P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0645
_refine_ls_wR_factor_ref         0.0661
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11966
_reflns_number_total             13047
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt01693a2.cif
_cod_data_source_block           Ve32_sadp-1_a
_cod_depositor_comments
;

2024-11-09
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C63 H52 Cl2 N6 O6 Pd2'
_cod_original_formula_weight         1272.80
_cod_original_formula_units_Z            2
_cod_database_code               7711032
_shelx_shelxl_version_number     2014/7
_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.
;
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 0.67189(2) 0.40641(2) 0.57659(2) 0.01077(3) Uani 1 1 d . . . . .
N1 N 0.48187(11) 0.35254(10) 0.36514(10) 0.0127(3) Uani 1 1 d . . . . .
N2 N 0.65695(11) 0.43089(10) 0.44283(10) 0.0123(3) Uani 1 1 d . . . . .
N3 N 0.52204(11) 0.33987(10) 0.53016(10) 0.0128(3) Uani 1 1 d . . . . .
O1 O 0.82253(12) 0.33157(11) 0.93414(10) 0.0277(3) Uani 1 1 d . . . . .
O2 O 1.03318(10) 0.62898(10) 0.81595(9) 0.0226(3) Uani 1 1 d . . . . .
O3 O 0.19489(10) 0.17162(9) -0.00580(9) 0.0182(2) Uani 1 1 d . . . . .
C1 C 0.74650(13) 0.47622(12) 0.43829(12) 0.0138(3) Uani 1 1 d . . . . .
C2 C 0.75555(13) 0.48730(13) 0.34976(13) 0.0178(3) Uani 1 1 d . . . . .
H2 H 0.8174 0.5195 0.3471 0.021 Uiso 1 1 calc R U . . .
C3 C 0.67223(14) 0.45034(13) 0.26476(13) 0.0185(3) Uani 1 1 d . . . . .
H3 H 0.6771 0.4573 0.2033 0.022 Uiso 1 1 calc R U . . .
C4 C 0.58277(13) 0.40383(13) 0.26890(12) 0.0167(3) Uani 1 1 d . . . . .
H4 H 0.5266 0.3772 0.2104 0.020 Uiso 1 1 calc R U . . .
C5 C 0.57548(13) 0.39623(12) 0.36114(12) 0.0130(3) Uani 1 1 d . . . . .
C6 C 0.45153(13) 0.33868(11) 0.44635(12) 0.0132(3) Uani 1 1 d . . . . .
C7 C 0.34465(13) 0.32074(12) 0.43630(13) 0.0162(3) Uani 1 1 d . . . . .
H7 H 0.2944 0.3224 0.3781 0.019 Uiso 1 1 calc R U . . .
C8 C 0.31389(14) 0.30067(13) 0.51268(13) 0.0184(3) Uani 1 1 d . . . . .
H8 H 0.2419 0.2892 0.5072 0.022 Uiso 1 1 calc R U . . .
C9 C 0.38726(15) 0.29712(13) 0.59711(13) 0.0189(3) Uani 1 1 d . . . . .
H9 H 0.3665 0.2806 0.6484 0.023 Uiso 1 1 calc R U . . .
C10 C 0.49138(14) 0.31829(12) 0.60489(12) 0.0150(3) Uani 1 1 d . . . . .
C11 C 0.74461(15) 0.33001(13) 0.85172(13) 0.0199(3) Uani 1 1 d . . . . .
C12 C 0.64756(16) 0.28582(13) 0.84410(13) 0.0223(4) Uani 1 1 d . . . . .
H12 H 0.6384 0.2588 0.8935 0.027 Uiso 1 1 calc R U . . .
C13 C 0.56475(15) 0.28163(13) 0.76412(13) 0.0198(3) Uani 1 1 d . . . . .
H13 H 0.4983 0.2513 0.7583 0.024 Uiso 1 1 calc R U . . .
C14 C 0.57818(14) 0.32203(12) 0.69110(12) 0.0152(3) Uani 1 1 d . . . . .
C15 C 0.67647(14) 0.36583(12) 0.69696(12) 0.0143(3) Uani 1 1 d . . . . .
C16 C 0.75973(14) 0.36855(12) 0.77856(12) 0.0170(3) Uani 1 1 d . . . . .
H16 H 0.8271 0.3969 0.7842 0.020 Uiso 1 1 calc R U . . .
C17 C 0.80796(13) 0.48922(12) 0.61651(12) 0.0135(3) Uani 1 1 d . . . . .
C18 C 0.82732(13) 0.51235(12) 0.53421(12) 0.0142(3) Uani 1 1 d . . . . .
C19 C 0.91695(14) 0.57176(13) 0.54612(13) 0.0186(3) Uani 1 1 d . . . . .
H19 H 0.9288 0.5853 0.4897 0.022 Uiso 1 1 calc R U . . .
C20 C 0.98933(14) 0.61165(13) 0.63857(13) 0.0194(3) Uani 1 1 d . . . . .
H20 H 1.0509 0.6510 0.6457 0.023 Uiso 1 1 calc R U . . .
C21 C 0.96948(13) 0.59253(13) 0.72050(13) 0.0168(3) Uani 1 1 d . . . . .
C22 C 0.88027(13) 0.53242(12) 0.70899(12) 0.0150(3) Uani 1 1 d . . . . .
H22 H 0.8684 0.5205 0.7661 0.018 Uiso 1 1 calc R U . . .
C23 C 0.40521(12) 0.30890(12) 0.26881(12) 0.0130(3) Uani 1 1 d . . . . .
C24 C 0.33685(13) 0.36412(12) 0.22700(12) 0.0142(3) Uani 1 1 d . . . . .
H24 H 0.3391 0.4315 0.2613 0.017 Uiso 1 1 calc R U . . .
C25 C 0.26466(13) 0.32049(12) 0.13430(12) 0.0146(3) Uani 1 1 d . . . . .
H25 H 0.2171 0.3578 0.1056 0.018 Uiso 1 1 calc R U . . .
C26 C 0.26283(13) 0.22202(12) 0.08425(12) 0.0143(3) Uani 1 1 d . . . . .
C27 C 0.33251(13) 0.16688(12) 0.12635(12) 0.0153(3) Uani 1 1 d . . . . .
H27 H 0.3318 0.0999 0.0914 0.018 Uiso 1 1 calc R U . . .
C28 C 0.40266(13) 0.21030(12) 0.21935(12) 0.0143(3) Uani 1 1 d . . . . .
H28 H 0.4488 0.1727 0.2491 0.017 Uiso 1 1 calc R U . . .
C29 C 0.11311(14) 0.22095(14) -0.04589(13) 0.0208(4) Uani 1 1 d . . . . .
H29A H 0.0739 0.2456 0.0030 0.031 Uiso 1 1 calc R U . . .
H29B H 0.0665 0.1756 -0.1073 0.031 Uiso 1 1 calc R U . . .
H29C H 0.1429 0.2755 -0.0609 0.031 Uiso 1 1 calc R U . . .
C30 C 0.91912(17) 0.38713(19) 0.95177(16) 0.0345(5) Uani 1 1 d . . . . .
H30A H 0.9522 0.3564 0.8993 0.052 Uiso 1 1 calc R U . . .
H30B H 0.9646 0.3901 1.0169 0.052 Uiso 1 1 calc R U . . .
H30C H 0.9072 0.4532 0.9513 0.052 Uiso 1 1 calc R U . . .
C31 C 1.12711(14) 0.68852(14) 0.83170(14) 0.0235(4) Uani 1 1 d . . . . .
H31A H 1.1711 0.6506 0.7936 0.035 Uiso 1 1 calc R U . . .
H31B H 1.1642 0.7112 0.9030 0.035 Uiso 1 1 calc R U . . .
H31C H 1.1106 0.7447 0.8093 0.035 Uiso 1 1 calc R U . . .
Pd1A Pd 0.22243(2) 0.12250(2) 0.66307(2) 0.01235(3) Uani 1 1 d . . . . .
N1A N 0.08595(11) 0.08531(11) 0.42878(11) 0.0166(3) Uani 1 1 d . . . . .
N2A N 0.19518(11) 0.00808(10) 0.53226(11) 0.0152(3) Uani 1 1 d . . . . .
N3A N 0.11877(11) 0.19743(10) 0.59470(10) 0.0137(3) Uani 1 1 d . . . . .
O1A O 0.41915(10) 0.39747(9) 1.01775(9) 0.0181(2) Uani 1 1 d . . . . .
O2A O 0.38042(11) -0.04394(10) 0.94594(10) 0.0231(3) Uani 1 1 d . . . . .
O3A O -0.04083(11) 0.11020(10) 0.04325(10) 0.0237(3) Uani 1 1 d . . . . .
C1A C 0.25176(13) -0.06632(12) 0.54350(13) 0.0168(3) Uani 1 1 d . . . . .
C2A C 0.26528(15) -0.13782(13) 0.46133(14) 0.0211(4) Uani 1 1 d . . . . .
H2A H 0.3055 -0.1888 0.4694 0.025 Uiso 1 1 calc R U . . .
C3A C 0.21871(16) -0.13314(14) 0.36717(14) 0.0240(4) Uani 1 1 d . . . . .
H3A H 0.2278 -0.1811 0.3099 0.029 Uiso 1 1 calc R U . . .
C4A C 0.15945(15) -0.05992(14) 0.35547(14) 0.0225(4) Uani 1 1 d . . . . .
H4A H 0.1268 -0.0575 0.2907 0.027 Uiso 1 1 calc R U . . .
C5A C 0.14787(13) 0.01146(12) 0.44120(13) 0.0165(3) Uani 1 1 d . . . . .
C6A C 0.05702(13) 0.16102(12) 0.50108(13) 0.0150(3) Uani 1 1 d . . . . .
C7A C -0.03497(14) 0.20068(13) 0.47142(13) 0.0182(3) Uani 1 1 d . . . . .
H7A H -0.0789 0.1746 0.4052 0.022 Uiso 1 1 calc R U . . .
C8A C -0.06055(14) 0.27824(13) 0.54006(14) 0.0187(3) Uani 1 1 d . . . . .
H8A H -0.1235 0.3046 0.5215 0.022 Uiso 1 1 calc R U . . .
C9A C 0.00530(14) 0.31793(13) 0.63603(13) 0.0174(3) Uani 1 1 d . . . . .
H9A H -0.0108 0.3727 0.6827 0.021 Uiso 1 1 calc R U . . .
C10A C 0.09489(13) 0.27612(12) 0.66232(12) 0.0144(3) Uani 1 1 d . . . . .
C11A C 0.33435(13) 0.37184(12) 0.93555(12) 0.0157(3) Uani 1 1 d . . . . .
C12A C 0.25868(14) 0.43302(12) 0.91808(13) 0.0170(3) Uani 1 1 d . . . . .
H12A H 0.2619 0.4954 0.9653 0.020 Uiso 1 1 calc R U . . .
C13A C 0.17810(14) 0.40034(12) 0.82962(13) 0.0163(3) Uani 1 1 d . . . . .
H13A H 0.1260 0.4410 0.8167 0.020 Uiso 1 1 calc R U . . .
C14A C 0.17310(13) 0.30895(12) 0.76002(12) 0.0143(3) Uani 1 1 d . . . . .
C15A C 0.24803(13) 0.24472(12) 0.77909(12) 0.0146(3) Uani 1 1 d . . . . .
C16A C 0.32779(13) 0.27848(12) 0.86752(13) 0.0158(3) Uani 1 1 d . . . . .
H16A H 0.3789 0.2374 0.8821 0.019 Uiso 1 1 calc R U . . .
C17A C 0.29400(13) 0.02738(12) 0.72296(13) 0.0161(3) Uani 1 1 d . . . . .
C18A C 0.29326(13) -0.06233(12) 0.64783(13) 0.0167(3) Uani 1 1 d . . . . .
C19A C 0.32284(14) -0.14480(13) 0.67267(14) 0.0203(3) Uani 1 1 d . . . . .
H19A H 0.3225 -0.2036 0.6213 0.024 Uiso 1 1 calc R U . . .
C20A C 0.35279(14) -0.14155(13) 0.77190(14) 0.0211(4) Uani 1 1 d . . . . .
H20A H 0.3717 -0.1980 0.7887 0.025 Uiso 1 1 calc R U . . .
C21A C 0.35472(14) -0.05426(13) 0.84628(13) 0.0189(3) Uani 1 1 d . . . . .
C22A C 0.32602(13) 0.02891(13) 0.82177(13) 0.0177(3) Uani 1 1 d . . . . .
H22A H 0.3285 0.0878 0.8738 0.021 Uiso 1 1 calc R U . . .
C23A C 0.04937(13) 0.08810(12) 0.32722(12) 0.0163(3) Uani 1 1 d . . . . .
C24A C 0.11024(14) 0.14501(13) 0.29554(13) 0.0198(3) Uani 1 1 d . . . . .
H24A H 0.1744 0.1800 0.3396 0.024 Uiso 1 1 calc R U . . .
C25A C 0.07785(14) 0.15091(14) 0.20036(14) 0.0217(4) Uani 1 1 d . . . . .
H25A H 0.1192 0.1905 0.1791 0.026 Uiso 1 1 calc R U . . .
C26A C -0.01594(14) 0.09861(13) 0.13519(13) 0.0185(3) Uani 1 1 d . . . . .
C27A C -0.07619(13) 0.04013(13) 0.16604(13) 0.0185(3) Uani 1 1 d . . . . .
H27A H -0.1394 0.0037 0.1215 0.022 Uiso 1 1 calc R U . . .
C28A C -0.04319(14) 0.03528(13) 0.26263(13) 0.0184(3) Uani 1 1 d . . . . .
H28A H -0.0842 -0.0043 0.2842 0.022 Uiso 1 1 calc R U . . .
C29A C -0.13918(15) 0.06242(16) -0.02415(14) 0.0269(4) Uani 1 1 d . . . . .
H29D H -0.1406 -0.0081 -0.0383 0.040 Uiso 1 1 calc R U . . .
H29E H -0.1491 0.0776 -0.0866 0.040 Uiso 1 1 calc R U . . .
H29F H -0.1951 0.0851 0.0063 0.040 Uiso 1 1 calc R U . . .
C30A C 0.43177(15) 0.49533(13) 1.08369(13) 0.0199(3) Uani 1 1 d . . . . .
H30D H 0.4290 0.5406 1.0453 0.030 Uiso 1 1 calc R U . . .
H30E H 0.4991 0.5087 1.1341 0.030 Uiso 1 1 calc R U . . .
H30F H 0.3758 0.5038 1.1168 0.030 Uiso 1 1 calc R U . . .
C31A C 0.41791(17) -0.12453(15) 0.97438(16) 0.0269(4) Uani 1 1 d . . . . .
H31D H 0.3623 -0.1792 0.9477 0.040 Uiso 1 1 calc R U . . .
H31E H 0.4402 -0.1060 1.0474 0.040 Uiso 1 1 calc R U . . .
H31F H 0.4770 -0.1438 0.9476 0.040 Uiso 1 1 calc R U . . .
C1L C 0.44612(16) 0.97709(14) 0.34632(15) 0.0264(4) Uani 1 1 d . . . . .
H1L1 H 0.4274 0.9191 0.3635 0.032 Uiso 1 1 calc R U . . .
H1L2 H 0.5196 0.9779 0.3444 0.032 Uiso 1 1 calc R U . . .
Cl1L Cl 0.36559(6) 0.96972(4) 0.22769(4) 0.04068(14) Uani 1 1 d . . . . .
Cl2L Cl 0.43208(5) 1.08327(4) 0.43843(4) 0.03555(12) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 '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'
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
C17 Pd1 C15 102.70(7) . . ?
C17 Pd1 N3 170.84(6) . . ?
C15 Pd1 N3 83.05(6) . . ?
C17 Pd1 N2 83.34(6) . . ?
C15 Pd1 N2 172.73(6) . . ?
N3 Pd1 N2 91.49(5) . . ?
C5 N1 C6 130.76(14) . . ?
C5 N1 C23 115.05(13) . . ?
C6 N1 C23 114.07(13) . . ?
C5 N2 C1 120.72(14) . . ?
C5 N2 Pd1 125.90(11) . . ?
C1 N2 Pd1 112.79(10) . . ?
C6 N3 C10 120.53(14) . . ?
C6 N3 Pd1 124.84(11) . . ?
C10 N3 Pd1 112.60(11) . . ?
C11 O1 C30 117.17(15) . . ?
C21 O2 C31 117.74(14) . . ?
C26 O3 C29 117.40(14) . . ?
N2 C1 C2 120.95(15) . . ?
N2 C1 C18 114.26(14) . . ?
C2 C1 C18 124.77(15) . . ?
C1 C2 C3 118.60(16) . . ?
C1 C2 H2 120.7 . . ?
C3 C2 H2 120.7 . . ?
C4 C3 C2 120.53(16) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C3 C4 C5 119.18(15) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 H4 120.4 . . ?
N2 C5 N1 121.51(14) . . ?
N2 C5 C4 119.97(15) . . ?
N1 C5 C4 118.52(14) . . ?
N3 C6 C7 120.38(15) . . ?
N3 C6 N1 121.41(14) . . ?
C7 C6 N1 118.19(15) . . ?
C8 C7 C6 118.85(16) . . ?
C8 C7 H7 120.6 . . ?
C6 C7 H7 120.6 . . ?
C7 C8 C9 120.55(16) . . ?
C7 C8 H8 119.7 . . ?
C9 C8 H8 119.7 . . ?
C10 C9 C8 118.40(16) . . ?
C10 C9 H9 120.8 . . ?
C8 C9 H9 120.8 . . ?
N3 C10 C9 121.16(16) . . ?
N3 C10 C14 113.69(15) . . ?
C9 C10 C14 125.15(15) . . ?
O1 C11 C12 115.48(16) . . ?
O1 C11 C16 123.56(18) . . ?
C12 C11 C16 120.96(17) . . ?
C13 C12 C11 119.36(16) . . ?
C13 C12 H12 120.3 . . ?
C11 C12 H12 120.3 . . ?
C12 C13 C14 120.35(17) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 H13 119.8 . . ?
C13 C14 C15 120.98(16) . . ?
C13 C14 C10 121.51(16) . . ?
C15 C14 C10 117.49(14) . . ?
C16 C15 C14 117.64(15) . . ?
C16 C15 Pd1 131.10(13) . . ?
C14 C15 Pd1 111.11(12) . . ?
C11 C16 C15 120.68(17) . . ?
C11 C16 H16 119.7 . . ?
C15 C16 H16 119.7 . . ?
C22 C17 C18 116.58(15) . . ?
C22 C17 Pd1 131.97(13) . . ?
C18 C17 Pd1 111.25(12) . . ?
C19 C18 C17 120.78(15) . . ?
C19 C18 C1 121.66(15) . . ?
C17 C18 C1 117.45(15) . . ?
C20 C19 C18 121.46(16) . . ?
C20 C19 H19 119.3 . . ?
C18 C19 H19 119.3 . . ?
C19 C20 C21 118.36(16) . . ?
C19 C20 H20 120.8 . . ?
C21 C20 H20 120.8 . . ?
O2 C21 C20 124.25(16) . . ?
O2 C21 C22 115.27(15) . . ?
C20 C21 C22 120.48(16) . . ?
C17 C22 C21 122.26(15) . . ?
C17 C22 H22 118.9 . . ?
C21 C22 H22 118.9 . . ?
C24 C23 C28 120.63(15) . . ?
C24 C23 N1 121.11(14) . . ?
C28 C23 N1 118.25(14) . . ?
C23 C24 C25 119.86(15) . . ?
C23 C24 H24 120.1 . . ?
C25 C24 H24 120.1 . . ?
C26 C25 C24 119.53(15) . . ?
C26 C25 H25 120.2 . . ?
C24 C25 H25 120.2 . . ?
O3 C26 C25 124.55(15) . . ?
O3 C26 C27 115.06(15) . . ?
C25 C26 C27 120.38(15) . . ?
C28 C27 C26 119.75(15) . . ?
C28 C27 H27 120.1 . . ?
C26 C27 H27 120.1 . . ?
C27 C28 C23 119.82(15) . . ?
C27 C28 H28 120.1 . . ?
C23 C28 H28 120.1 . . ?
O3 C29 H29A 109.5 . . ?
O3 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
O3 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O1 C30 H30A 109.5 . . ?
O1 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
O1 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O2 C31 H31A 109.5 . . ?
O2 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
O2 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C15A Pd1A C17A 103.43(7) . . ?
C15A Pd1A N3A 83.09(6) . . ?
C17A Pd1A N3A 166.51(6) . . ?
C15A Pd1A N2A 172.57(6) . . ?
C17A Pd1A N2A 83.13(6) . . ?
N3A Pd1A N2A 91.22(6) . . ?
C5A N1A C6A 129.81(15) . . ?
C5A N1A C23A 115.89(14) . . ?
C6A N1A C23A 114.23(14) . . ?
C5A N2A C1A 120.75(15) . . ?
C5A N2A Pd1A 125.23(12) . . ?
C1A N2A Pd1A 112.37(11) . . ?
C6A N3A C10A 120.59(15) . . ?
C6A N3A Pd1A 124.50(11) . . ?
C10A N3A Pd1A 112.03(11) . . ?
C11A O1A C30A 116.18(14) . . ?
C21A O2A C31A 117.26(15) . . ?
C26A O3A C29A 117.03(15) . . ?
N2A C1A C2A 121.00(17) . . ?
N2A C1A C18A 113.87(15) . . ?
C2A C1A C18A 125.13(16) . . ?
C3A C2A C1A 118.36(17) . . ?
C3A C2A H2A 120.8 . . ?
C1A C2A H2A 120.8 . . ?
C4A C3A C2A 120.79(17) . . ?
C4A C3A H3A 119.6 . . ?
C2A C3A H3A 119.6 . . ?
C3A C4A C5A 118.95(18) . . ?
C3A C4A H4A 120.5 . . ?
C5A C4A H4A 120.5 . . ?
N2A C5A N1A 121.20(15) . . ?
N2A C5A C4A 120.09(16) . . ?
N1A C5A C4A 118.71(16) . . ?
N3A C6A C7A 120.58(15) . . ?
N3A C6A N1A 120.71(15) . . ?
C7A C6A N1A 118.62(15) . . ?
C8A C7A C6A 118.92(16) . . ?
C8A C7A H7A 120.5 . . ?
C6A C7A H7A 120.5 . . ?
C7A C8A C9A 120.39(16) . . ?
C7A C8A H8A 119.8 . . ?
C9A C8A H8A 119.8 . . ?
C10A C9A C8A 118.75(16) . . ?
C10A C9A H9A 120.6 . . ?
C8A C9A H9A 120.6 . . ?
N3A C10A C9A 120.71(16) . . ?
N3A C10A C14A 113.39(14) . . ?
C9A C10A C14A 125.89(15) . . ?
O1A C11A C12A 123.73(15) . . ?
O1A C11A C16A 115.45(15) . . ?
C12A C11A C16A 120.82(16) . . ?
C13A C12A C11A 118.52(15) . . ?
C13A C12A H12A 120.7 . . ?
C11A C12A H12A 120.7 . . ?
C14A C13A C12A 120.95(16) . . ?
C14A C13A H13A 119.5 . . ?
C12A C13A H13A 119.5 . . ?
C13A C14A C15A 120.77(16) . . ?
C13A C14A C10A 122.18(15) . . ?
C15A C14A C10A 116.97(14) . . ?
C16A C15A C14A 117.46(15) . . ?
C16A C15A Pd1A 131.52(13) . . ?
C14A C15A Pd1A 110.81(12) . . ?
C15A C16A C11A 121.40(16) . . ?
C15A C16A H16A 119.3 . . ?
C11A C16A H16A 119.3 . . ?
C22A C17A C18A 116.96(16) . . ?
C22A C17A Pd1A 130.87(13) . . ?
C18A C17A Pd1A 111.10(12) . . ?
C19A C18A C17A 121.23(16) . . ?
C19A C18A C1A 121.54(16) . . ?
C17A C18A C1A 117.04(15) . . ?
C20A C19A C18A 120.54(16) . . ?
C20A C19A H19A 119.7 . . ?
C18A C19A H19A 119.7 . . ?
C19A C20A C21A 118.95(17) . . ?
C19A C20A H20A 120.5 . . ?
C21A C20A H20A 120.5 . . ?
O2A C21A C20A 123.57(16) . . ?
O2A C21A C22A 115.68(16) . . ?
C20A C21A C22A 120.71(17) . . ?
C17A C22A C21A 121.59(16) . . ?
C17A C22A H22A 119.2 . . ?
C21A C22A H22A 119.2 . . ?
C28A C23A C24A 120.18(16) . . ?
C28A C23A N1A 121.57(16) . . ?
C24A C23A N1A 118.25(15) . . ?
C25A C24A C23A 120.21(16) . . ?
C25A C24A H24A 119.9 . . ?
C23A C24A H24A 119.9 . . ?
C24A C25A C26A 119.89(16) . . ?
C24A C25A H25A 120.1 . . ?
C26A C25A H25A 120.1 . . ?
O3A C26A C27A 124.89(16) . . ?
O3A C26A C25A 115.04(16) . . ?
C27A C26A C25A 120.07(16) . . ?
C26A C27A C28A 119.59(16) . . ?
C26A C27A H27A 120.2 . . ?
C28A C27A H27A 120.2 . . ?
C23A C28A C27A 120.05(16) . . ?
C23A C28A H28A 120.0 . . ?
C27A C28A H28A 120.0 . . ?
O3A C29A H29D 109.5 . . ?
O3A C29A H29E 109.5 . . ?
H29D C29A H29E 109.5 . . ?
O3A C29A H29F 109.5 . . ?
H29D C29A H29F 109.5 . . ?
H29E C29A H29F 109.5 . . ?
O1A C30A H30D 109.5 . . ?
O1A C30A H30E 109.5 . . ?
H30D C30A H30E 109.5 . . ?
O1A C30A H30F 109.5 . . ?
H30D C30A H30F 109.5 . . ?
H30E C30A H30F 109.5 . . ?
O2A C31A H31D 109.5 . . ?
O2A C31A H31E 109.5 . . ?
H31D C31A H31E 109.5 . . ?
O2A C31A H31F 109.5 . . ?
H31D C31A H31F 109.5 . . ?
H31E C31A H31F 109.5 . . ?
Cl2L C1L Cl1L 110.67(11) . . ?
Cl2L C1L H1L1 109.5 . . ?
Cl1L C1L H1L1 109.5 . . ?
Cl2L C1L H1L2 109.5 . . ?
Cl1L C1L H1L2 109.5 . . ?
H1L1 C1L H1L2 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
Pd1 C17 1.9960(17) . ?
Pd1 C15 2.0043(16) . ?
Pd1 N3 2.0480(14) . ?
Pd1 N2 2.0526(13) . ?
N1 C5 1.405(2) . ?
N1 C6 1.411(2) . ?
N1 C23 1.458(2) . ?
N2 C5 1.346(2) . ?
N2 C1 1.371(2) . ?
N3 C6 1.341(2) . ?
N3 C10 1.370(2) . ?
O1 C11 1.375(2) . ?
O1 C30 1.421(3) . ?
O2 C21 1.370(2) . ?
O2 C31 1.426(2) . ?
O3 C26 1.3649(19) . ?
O3 C29 1.430(2) . ?
C1 C2 1.384(2) . ?
C1 C18 1.471(2) . ?
C2 C3 1.390(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.376(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.411(2) . ?
C4 H4 0.9500 . ?
C6 C7 1.406(2) . ?
C7 C8 1.384(2) . ?
C7 H7 0.9500 . ?
C8 C9 1.387(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.384(2) . ?
C9 H9 0.9500 . ?
C10 C14 1.470(2) . ?
C11 C12 1.390(3) . ?
C11 C16 1.399(2) . ?
C12 C13 1.379(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.407(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.411(2) . ?
C15 C16 1.403(2) . ?
C16 H16 0.9500 . ?
C17 C22 1.394(2) . ?
C17 C18 1.421(2) . ?
C18 C19 1.393(2) . ?
C19 C20 1.389(2) . ?
C19 H19 0.9500 . ?
C20 C21 1.390(2) . ?
C20 H20 0.9500 . ?
C21 C22 1.396(2) . ?
C22 H22 0.9500 . ?
C23 C24 1.387(2) . ?
C23 C28 1.390(2) . ?
C24 C25 1.396(2) . ?
C24 H24 0.9500 . ?
C25 C26 1.391(2) . ?
C25 H25 0.9500 . ?
C26 C27 1.398(2) . ?
C27 C28 1.387(2) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
Pd1A C15A 1.9957(16) . ?
Pd1A C17A 2.0000(17) . ?
Pd1A N3A 2.0445(14) . ?
Pd1A N2A 2.0565(14) . ?
N1A C5A 1.406(2) . ?
N1A C6A 1.416(2) . ?
N1A C23A 1.455(2) . ?
N2A C5A 1.339(2) . ?
N2A C1A 1.368(2) . ?
N3A C6A 1.341(2) . ?
N3A C10A 1.373(2) . ?
O1A C11A 1.373(2) . ?
O1A C30A 1.431(2) . ?
O2A C21A 1.369(2) . ?
O2A C31A 1.423(2) . ?
O3A C26A 1.364(2) . ?
O3A C29A 1.433(2) . ?
C1A C2A 1.385(2) . ?
C1A C18A 1.468(2) . ?
C2A C3A 1.384(3) . ?
C2A H2A 0.9500 . ?
C3A C4A 1.375(3) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.410(2) . ?
C4A H4A 0.9500 . ?
C6A C7A 1.404(2) . ?
C7A C8A 1.381(2) . ?
C7A H7A 0.9500 . ?
C8A C9A 1.389(3) . ?
C8A H8A 0.9500 . ?
C9A C10A 1.385(2) . ?
C9A H9A 0.9500 . ?
C10A C14A 1.471(2) . ?
C11A C12A 1.397(2) . ?
C11A C16A 1.402(2) . ?
C12A C13A 1.397(2) . ?
C12A H12A 0.9500 . ?
C13A C14A 1.393(2) . ?
C13A H13A 0.9500 . ?
C14A C15A 1.428(2) . ?
C15A C16A 1.392(2) . ?
C16A H16A 0.9500 . ?
C17A C22A 1.392(2) . ?
C17A C18A 1.424(2) . ?
C18A C19A 1.396(2) . ?
C19A C20A 1.389(3) . ?
C19A H19A 0.9500 . ?
C20A C21A 1.392(3) . ?
C20A H20A 0.9500 . ?
C21A C22A 1.400(2) . ?
C22A H22A 0.9500 . ?
C23A C28A 1.386(2) . ?
C23A C24A 1.389(2) . ?
C24A C25A 1.379(3) . ?
C24A H24A 0.9500 . ?
C25A C26A 1.397(2) . ?
C25A H25A 0.9500 . ?
C26A C27A 1.392(2) . ?
C27A C28A 1.393(2) . ?
C27A H27A 0.9500 . ?
C28A H28A 0.9500 . ?
C29A H29D 0.9800 . ?
C29A H29E 0.9800 . ?
C29A H29F 0.9800 . ?
C30A H30D 0.9800 . ?
C30A H30E 0.9800 . ?
C30A H30F 0.9800 . ?
C31A H31D 0.9800 . ?
C31A H31E 0.9800 . ?
C31A H31F 0.9800 . ?
C1L Cl2L 1.765(2) . ?
C1L Cl1L 1.767(2) . ?
C1L H1L1 0.9900 . ?
C1L H1L2 0.9900 . ?
