#------------------------------------------------------------------------------
#$Date: 2023-09-14 04:03:54 +0300 (Thu, 14 Sep 2023) $
#$Revision: 286335 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/73/7247391.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_7247391
loop_
_publ_author_name
'Lee, Ming-Yi'
'Liao, Chih-Hsiang'
'Hung, Hsiu-Yu'
'Lee, Jhen-Yi'
'Lee, Hon Man'
_publ_section_title
;
 Nitron-derivative-based palladium carbene complexes: structural
 characterization, theoretical calculations, and catalytic applications in
 the Mizoroki--Heck coupling reaction
;
_journal_issue                   39
_journal_name_full               'RSC Advances'
_journal_page_first              27434
_journal_page_last               27445
_journal_paper_doi               10.1039/D3RA05016E
_journal_volume                  13
_journal_year                    2023
_chemical_formula_sum            'C38 H54 Cl0 N8 O3 Pd'
_chemical_formula_weight         777.29
_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   geom
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2023-06-29 deposited with the CCDC.	2023-08-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.4930(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   15.7355(2)
_cell_length_b                   26.5299(3)
_cell_length_c                   18.7343(2)
_cell_measurement_reflns_used    27593
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      35.372
_cell_measurement_theta_min      3.3190
_cell_volume                     7604.98(16)
_computing_cell_refinement       'CrysAlisPro 1.171.42.33a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.42.33a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.42.33a (Rigaku OD, 2021)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0258
_diffrn_reflns_av_unetI/netI     0.0236
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            52932
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         67.077
_diffrn_reflns_theta_min         3.332
_diffrn_source                   'Rotating-anode X-ray tube'
_exptl_absorpt_coefficient_mu    4.307
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.694
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.33a (Rigaku Oxford Diffraction, 2021)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.358
_exptl_crystal_description       block
_exptl_crystal_F_000             3264
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.060
_refine_diff_density_max         12.106
_refine_diff_density_min         -0.805
_refine_diff_density_rms         0.237
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     914
_refine_ls_number_reflns         13586
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0923
_refine_ls_R_factor_gt           0.0882
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1602P)²+25.8075P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2182
_refine_ls_wR_factor_ref         0.2227
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12244
_reflns_number_total             13586
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3ra05016e2.cif
_cod_data_source_block           1c
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7247391
_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_min   0.604
_shelx_estimated_absorpt_t_max   0.782
_shelxl_version_number           2014-3
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
C1 C 0.6072(3) 0.77351(18) 0.3283(3) 0.0182(10) Uani 1 1 d . . . A 2
C2 C 0.7470(3) 0.79762(19) 0.3412(3) 0.0196(10) Uani 1 1 d . . . B 2
C3 C 0.7067(3) 0.71520(19) 0.2762(3) 0.0214(11) Uani 1 1 d . . . C 2
H3A H 0.6571 0.6914 0.2702 0.026 Uiso 1 1 calc R U . C 2
H3B H 0.7587 0.6985 0.3072 0.026 Uiso 1 1 calc R U . C 2
C4 C 0.7243(3) 0.7257(2) 0.2013(3) 0.0231(11) Uani 1 1 d . . . C 2
C5 C 0.7549(4) 0.6860(2) 0.1643(4) 0.0316(13) Uani 1 1 d . . . C 2
H5 H 0.7669 0.6541 0.1875 0.038 Uiso 1 1 calc R U . C 2
C6 C 0.7677(4) 0.6930(3) 0.0949(4) 0.0432(17) Uani 1 1 d . . . C 2
H6 H 0.7877 0.6655 0.0707 0.052 Uiso 1 1 calc R U . C 2
C7 C 0.7519(4) 0.7394(3) 0.0592(4) 0.0417(16) Uani 1 1 d . . . C 2
H7 H 0.7592 0.7436 0.0107 0.050 Uiso 1 1 calc R U . C 2
C8 C 0.7251(4) 0.7794(3) 0.0973(4) 0.0350(14) Uani 1 1 d . . . C 2
H8 H 0.7167 0.8118 0.0753 0.042 Uiso 1 1 calc R U . C 2
C9 C 0.7107(4) 0.7722(2) 0.1662(3) 0.0251(12) Uani 1 1 d . . . C 2
H9 H 0.6910 0.7997 0.1904 0.030 Uiso 1 1 calc R U . C 2
C10 C 0.8944(3) 0.83613(19) 0.3574(3) 0.0226(11) Uani 1 1 d . . . D 2
C11 C 0.9768(4) 0.8196(2) 0.3349(4) 0.0374(15) Uani 1 1 d . . . D 2
H11A H 0.9623 0.8103 0.2828 0.056 Uiso 1 1 calc R U . D 2
H11B H 1.0024 0.7906 0.3645 0.056 Uiso 1 1 calc R U . D 2
H11C H 1.0190 0.8474 0.3428 0.056 Uiso 1 1 calc R U . D 2
C12 C 0.8593(4) 0.8841(2) 0.3164(4) 0.0428(17) Uani 1 1 d . . . D 2
H12A H 0.9038 0.9106 0.3277 0.064 Uiso 1 1 calc R U . D 2
H12B H 0.8066 0.8950 0.3315 0.064 Uiso 1 1 calc R U . D 2
H12C H 0.8449 0.8775 0.2634 0.064 Uiso 1 1 calc R U . D 2
C13 C 0.9133(5) 0.8443(3) 0.4400(4) 0.052(2) Uani 1 1 d . . . D 2
H13A H 0.9290 0.8121 0.4652 0.078 Uiso 1 1 calc R U . D 2
H13B H 0.8611 0.8580 0.4532 0.078 Uiso 1 1 calc R U . D 2
H13C H 0.9618 0.8682 0.4547 0.078 Uiso 1 1 calc R U . D 2
C14 C 0.5623(3) 0.85244(19) 0.3866(3) 0.0208(10) Uani 1 1 d . . . E 2
C15 C 0.6103(4) 0.8996(2) 0.4200(3) 0.0259(11) Uani 1 1 d . . . E 2
H15A H 0.6316 0.9180 0.3823 0.039 Uiso 1 1 calc R U . E 2
H15B H 0.6599 0.8901 0.4600 0.039 Uiso 1 1 calc R U . E 2
H15C H 0.5703 0.9212 0.4394 0.039 Uiso 1 1 calc R U . E 2
C16 C 0.4892(4) 0.8663(2) 0.3199(3) 0.0254(11) Uani 1 1 d . . . E 2
H16A H 0.4498 0.8907 0.3347 0.038 Uiso 1 1 calc R U . E 2
H16B H 0.4564 0.8359 0.3006 0.038 Uiso 1 1 calc R U . E 2
H16C H 0.5148 0.8812 0.2818 0.038 Uiso 1 1 calc R U . E 2
C17 C 0.5248(4) 0.8245(2) 0.4441(3) 0.0295(12) Uani 1 1 d . . . E 2
H17A H 0.4810 0.8458 0.4590 0.044 Uiso 1 1 calc R U . E 2
H17B H 0.5720 0.8169 0.4871 0.044 Uiso 1 1 calc R U . E 2
H17C H 0.4974 0.7930 0.4231 0.044 Uiso 1 1 calc R U . E 2
C18 C 0.3922(3) 0.74456(17) 0.2461(3) 0.0173(10) Uani 1 1 d . . . F 2
C19 C 0.2938(3) 0.75213(19) 0.3348(3) 0.0206(10) Uani 1 1 d . . . G 2
H19A H 0.3484 0.7441 0.3715 0.025 Uiso 1 1 calc R U . G 2
H19B H 0.2510 0.7252 0.3372 0.025 Uiso 1 1 calc R U . G 2
C20 C 0.2582(3) 0.80217(19) 0.3554(3) 0.0214(10) Uani 1 1 d . . . G 2
C21 C 0.2151(3) 0.8033(2) 0.4124(3) 0.0308(13) Uani 1 1 d . . . G 2
H21 H 0.2045 0.7728 0.4352 0.037 Uiso 1 1 calc R U . G 2
C22 C 0.1876(4) 0.8485(3) 0.4362(4) 0.0424(16) Uani 1 1 d . . . G 2
H22 H 0.1605 0.8490 0.4765 0.051 Uiso 1 1 calc R U . G 2
C23 C 0.1996(4) 0.8928(3) 0.4015(4) 0.0461(18) Uani 1 1 d . . . G 2
H23 H 0.1800 0.9238 0.4175 0.055 Uiso 1 1 calc R U . G 2
C24 C 0.2395(4) 0.8925(2) 0.3443(4) 0.0383(15) Uani 1 1 d . . . G 2
H24 H 0.2470 0.9232 0.3205 0.046 Uiso 1 1 calc R U . G 2
C25 C 0.2692(4) 0.8475(2) 0.3204(3) 0.0283(12) Uani 1 1 d . . . G 2
H25 H 0.2970 0.8477 0.2805 0.034 Uiso 1 1 calc R U . G 2
C26 C 0.2492(3) 0.75854(19) 0.1973(3) 0.0204(10) Uani 1 1 d . . . H 2
C27 C 0.0934(3) 0.75366(19) 0.1297(3) 0.0192(10) Uani 1 1 d . . . I 2
C28 C 0.1047(4) 0.6992(2) 0.1069(4) 0.0391(15) Uani 1 1 d . . . I 2
H28A H 0.0565 0.6902 0.0653 0.059 Uiso 1 1 calc R U . I 2
H28B H 0.1044 0.6766 0.1482 0.059 Uiso 1 1 calc R U . I 2
H28C H 0.1604 0.6958 0.0924 0.059 Uiso 1 1 calc R U . I 2
C29 C 0.0953(4) 0.7895(2) 0.0663(3) 0.0285(12) Uani 1 1 d . . . I 2
H29A H 0.0485 0.7804 0.0238 0.043 Uiso 1 1 calc R U . I 2
H29B H 0.1519 0.7868 0.0532 0.043 Uiso 1 1 calc R U . I 2
H29C H 0.0867 0.8241 0.0812 0.043 Uiso 1 1 calc R U . I 2
C30 C 0.0073(3) 0.7589(2) 0.1527(3) 0.0324(14) Uani 1 1 d . . . I 2
H30A H 0.0031 0.7928 0.1724 0.049 Uiso 1 1 calc R U . I 2
H30B H 0.0047 0.7338 0.1905 0.049 Uiso 1 1 calc R U . I 2
H30C H -0.0413 0.7535 0.1100 0.049 Uiso 1 1 calc R U . I 2
C31 C 0.4343(3) 0.7490(2) 0.1228(3) 0.0202(11) Uani 1 1 d . . . J 2
C32 C 0.3832(3) 0.7468(2) 0.0435(3) 0.0253(11) Uani 1 1 d . . . J 2
H32A H 0.3451 0.7171 0.0363 0.038 Uiso 1 1 calc R U . J 2
H32B H 0.4239 0.7446 0.0112 0.038 Uiso 1 1 calc R U . J 2
H32C H 0.3475 0.7773 0.0317 0.038 Uiso 1 1 calc R U . J 2
C33 C 0.4852(4) 0.7987(2) 0.1361(3) 0.0325(13) Uani 1 1 d . . . J 2
H33A H 0.4442 0.8269 0.1332 0.049 Uiso 1 1 calc R U . J 2
H33B H 0.5190 0.8030 0.0987 0.049 Uiso 1 1 calc R U . J 2
H33C H 0.5250 0.7981 0.1849 0.049 Uiso 1 1 calc R U . J 2
C34 C 0.4935(3) 0.7024(2) 0.1410(3) 0.0263(12) Uani 1 1 d . . . J 2
H34A H 0.4574 0.6719 0.1345 0.039 Uiso 1 1 calc R U . J 2
H34B H 0.5272 0.7045 0.1920 0.039 Uiso 1 1 calc R U . J 2
H34C H 0.5336 0.7012 0.1081 0.039 Uiso 1 1 calc R U . J 2
C35 C 0.5598(4) 0.6790(2) 0.4180(3) 0.0246(11) Uani 1 1 d . . . . .
H35 H 0.5743 0.6943 0.4682 0.030 Uiso 1 1 calc R U . . .
C36 C 0.4723(3) 0.66117(19) 0.3865(3) 0.0227(11) Uani 1 1 d . . . . .
H36 H 0.4251 0.6637 0.4141 0.027 Uiso 1 1 calc R U . . .
C37 C 0.4828(3) 0.61581(19) 0.3452(3) 0.0213(11) Uani 1 1 d . . . . .
C38 C 0.6203(3) 0.6443(2) 0.3961(3) 0.0241(11) Uani 1 1 d . . . . .
N1 N 0.6867(3) 0.76027(15) 0.3143(2) 0.0187(9) Uani 1 1 d . . . . .
N2 N 0.6244(3) 0.81833(16) 0.3611(2) 0.0175(8) Uani 1 1 d . . . . .
N3 N 0.7108(3) 0.83418(16) 0.3703(2) 0.0205(9) Uani 1 1 d . . . . .
N4 N 0.8311(3) 0.79488(17) 0.3364(3) 0.0301(11) Uani 1 1 d . . . . .
H4 H 0.8491 0.7668 0.3198 0.036 Uiso 1 1 calc R U . B 2
N5 N 0.3726(3) 0.74786(15) 0.1728(2) 0.0180(9) Uani 1 1 d . . . . .
N6 N 0.2842(3) 0.75724(17) 0.1397(2) 0.0202(9) Uani 1 1 d . . . . .
N7 N 0.1630(3) 0.76670(18) 0.1953(3) 0.0254(10) Uani 1 1 d . . . . .
H7A H 0.1484 0.7800 0.2338 0.030 Uiso 1 1 calc R U . H 2
N8 N 0.3116(3) 0.75204(16) 0.2621(2) 0.0187(9) Uani 1 1 d . . . . .
O1 O 0.6984(2) 0.64138(16) 0.4112(3) 0.0355(10) Uani 1 1 d . . . . .
O2 O 0.5717(2) 0.60826(14) 0.3474(2) 0.0257(8) Uani 1 1 d . . . . .
O3 O 0.4303(3) 0.58547(14) 0.3135(2) 0.0324(9) Uani 1 1 d . . . . .
Pd1 Pd 0.50431(2) 0.72351(2) 0.32638(2) 0.01462(14) Uani 1 1 d . . . . .
C39 C 1.1145(3) 0.51516(19) 0.3384(3) 0.0184(10) Uani 1 1 d . . . . .
C40 C 1.0639(3) 0.43374(19) 0.3867(3) 0.0205(11) Uani 1 1 d . . . . .
C41 C 0.9953(3) 0.4200(2) 0.3180(3) 0.0241(11) Uani 1 1 d . . . . .
H41A H 0.9544 0.3956 0.3304 0.036 Uiso 1 1 calc R U . . .
H41B H 1.0239 0.4052 0.2817 0.036 Uiso 1 1 calc R U . . .
H41C H 0.9635 0.4504 0.2974 0.036 Uiso 1 1 calc R U . . .
C42 C 1.0232(4) 0.4610(2) 0.4418(3) 0.0265(12) Uani 1 1 d . . . . .
H42A H 0.9985 0.4931 0.4209 0.040 Uiso 1 1 calc R U . . .
H42B H 1.0680 0.4673 0.4869 0.040 Uiso 1 1 calc R U . . .
H42C H 0.9767 0.4401 0.4532 0.040 Uiso 1 1 calc R U . . .
C43 C 1.1111(3) 0.3864(2) 0.4217(3) 0.0251(11) Uani 1 1 d . . . . .
H43A H 1.0687 0.3630 0.4345 0.038 Uiso 1 1 calc R U . . .
H43B H 1.1548 0.3956 0.4662 0.038 Uiso 1 1 calc R U . . .
H43C H 1.1401 0.3700 0.3869 0.038 Uiso 1 1 calc R U . . .
C44 C 1.2542(3) 0.49033(18) 0.3533(3) 0.0178(10) Uani 1 1 d . . . . .
C45 C 1.2167(3) 0.57450(18) 0.2928(3) 0.0204(11) Uani 1 1 d . . . . .
H45A H 1.2677 0.5910 0.3253 0.025 Uiso 1 1 calc R U . . .
H45B H 1.1667 0.5980 0.2862 0.025 Uiso 1 1 calc R U . . .
C46 C 1.2369(3) 0.56513(19) 0.2192(3) 0.0220(11) Uani 1 1 d . . . . .
C47 C 1.2248(3) 0.5191(2) 0.1840(3) 0.0247(11) Uani 1 1 d . . . . .
H47 H 1.2036 0.4913 0.2067 0.030 Uiso 1 1 calc R U . . .
C48 C 1.2435(4) 0.5131(2) 0.1146(3) 0.0309(13) Uani 1 1 d . . . . .
H48 H 1.2337 0.4816 0.0900 0.037 Uiso 1 1 calc R U . . .
C49 C 1.2762(4) 0.5530(3) 0.0826(3) 0.0373(15) Uani 1 1 d . . . . .
H49 H 1.2912 0.5488 0.0367 0.045 Uiso 1 1 calc R U . . .
C50 C 1.2873(4) 0.5998(3) 0.1175(4) 0.0430(16) Uani 1 1 d . . . . .
H50 H 1.3080 0.6276 0.0946 0.052 Uiso 1 1 calc R U . . .
C51 C 1.2685(4) 0.6057(2) 0.1848(4) 0.0318(13) Uani 1 1 d . . . . .
H51 H 1.2769 0.6376 0.2084 0.038 Uiso 1 1 calc R U . . .
C52 C 1.3998(3) 0.44991(19) 0.3696(3) 0.0181(10) Uani 1 1 d . . . . .
C53 C 1.4890(4) 0.4678(2) 0.3615(4) 0.0306(13) Uani 1 1 d . . . . .
H53A H 1.4826 0.4851 0.3143 0.046 Uiso 1 1 calc R U . . .
H53B H 1.5279 0.4387 0.3634 0.046 Uiso 1 1 calc R U . . .
H53C H 1.5139 0.4911 0.4015 0.046 Uiso 1 1 calc R U . . .
C54 C 1.3657(4) 0.4092(2) 0.3116(4) 0.0319(13) Uani 1 1 d . . . . .
H54A H 1.3094 0.3966 0.3178 0.048 Uiso 1 1 calc R U . . .
H54B H 1.4078 0.3814 0.3176 0.048 Uiso 1 1 calc R U . . .
H54C H 1.3583 0.4237 0.2625 0.048 Uiso 1 1 calc R U . . .
C55 C 1.4082(4) 0.4283(2) 0.4461(3) 0.0310(13) Uani 1 1 d . . . . .
H55A H 1.4262 0.4550 0.4827 0.046 Uiso 1 1 calc R U . . .
H55B H 1.4521 0.4014 0.4548 0.046 Uiso 1 1 calc R U . . .
H55C H 1.3517 0.4145 0.4502 0.046 Uiso 1 1 calc R U . . .
C56 C 1.0692(3) 0.61868(19) 0.4205(3) 0.0221(11) Uani 1 1 d . . . . .
H56 H 1.0876 0.6071 0.4726 0.026 Uiso 1 1 calc R U . . .
C57 C 0.9795(3) 0.63161(19) 0.3892(3) 0.0213(10) Uani 1 1 d . . . . .
H57 H 0.9348 0.6294 0.4193 0.026 Uiso 1 1 calc R U . . .
C58 C 0.9797(3) 0.6739(2) 0.3400(3) 0.0238(11) Uani 1 1 d . . . . .
C59 C 1.1225(3) 0.6545(2) 0.3915(3) 0.0225(11) Uani 1 1 d . . . . .
C60 C 0.8985(3) 0.54609(17) 0.2605(3) 0.0183(10) Uani 1 1 d . . . . .
C61 C 0.8047(3) 0.5413(2) 0.3532(3) 0.0227(11) Uani 1 1 d . . . . .
H61A H 0.7611 0.5680 0.3544 0.027 Uiso 1 1 calc R U . . .
H61B H 0.8600 0.5513 0.3875 0.027 Uiso 1 1 calc R U . . .
C62 C 0.7730(3) 0.4923(2) 0.3803(3) 0.0221(11) Uani 1 1 d . . . . .
C63 C 0.7806(3) 0.4460(2) 0.3478(3) 0.0248(11) Uani 1 1 d . . . . .
H63 H 0.8033 0.4440 0.3051 0.030 Uiso 1 1 calc R U . . .
C64 C 0.7544(4) 0.4024(2) 0.3785(4) 0.0325(13) Uani 1 1 d . . . . .
H64 H 0.7590 0.3706 0.3564 0.039 Uiso 1 1 calc R U . . .
C65 C 0.7217(4) 0.4051(2) 0.4416(3) 0.0354(14) Uani 1 1 d . . . . .
H65 H 0.7051 0.3752 0.4627 0.042 Uiso 1 1 calc R U . . .
C66 C 0.7136(4) 0.4515(2) 0.4732(3) 0.0369(14) Uani 1 1 d . . . . .
H66 H 0.6908 0.4535 0.5158 0.044 Uiso 1 1 calc R U . . .
C67 C 0.7385(4) 0.4944(2) 0.4430(3) 0.0322(13) Uani 1 1 d . . . . .
H67 H 0.7323 0.5261 0.4648 0.039 Uiso 1 1 calc R U . . .
C68 C 0.7548(3) 0.53286(19) 0.2157(3) 0.0218(11) Uani 1 1 d . . . . .
C69 C 0.5967(3) 0.5319(2) 0.1500(3) 0.0237(11) Uani 1 1 d . . . . .
C70 C 0.5127(3) 0.5208(2) 0.1743(3) 0.0309(13) Uani 1 1 d . . . . .
H70A H 0.5065 0.5448 0.2125 0.046 Uiso 1 1 calc R U . . .
H70B H 0.5150 0.4864 0.1938 0.046 Uiso 1 1 calc R U . . .
H70C H 0.4627 0.5239 0.1321 0.046 Uiso 1 1 calc R U . . .
C71 C 0.5957(4) 0.5865(2) 0.1232(4) 0.0362(14) Uani 1 1 d . . . . .
H71A H 0.5440 0.5920 0.0831 0.054 Uiso 1 1 calc R U . . .
H71B H 0.6486 0.5931 0.1056 0.054 Uiso 1 1 calc R U . . .
H71C H 0.5938 0.6095 0.1638 0.054 Uiso 1 1 calc R U . . .
C72 C 0.6064(4) 0.4957(2) 0.0887(3) 0.0312(13) Uani 1 1 d . . . . .
H72A H 0.6069 0.4609 0.1063 0.047 Uiso 1 1 calc R U . . .
H72B H 0.6613 0.5028 0.0744 0.047 Uiso 1 1 calc R U . . .
H72C H 0.5572 0.5003 0.0462 0.047 Uiso 1 1 calc R U . . .
C73 C 0.9359(3) 0.5456(2) 0.1354(3) 0.0223(11) Uani 1 1 d . . . . .
C74 C 0.9903(3) 0.59339(19) 0.1501(3) 0.0201(6) Uani 1 1 d . . . . .
H74A H 0.9519 0.6228 0.1390 0.030 Uiso 1 1 calc R U . . .
H74B H 1.0325 0.5938 0.1189 0.030 Uiso 1 1 calc R U . . .
H74C H 1.0218 0.5943 0.2018 0.030 Uiso 1 1 calc R U . . .
C75 C 0.8809(3) 0.54503(19) 0.0570(3) 0.0201(6) Uani 1 1 d . U . . .
H75A H 0.8495 0.5129 0.0475 0.030 Uiso 1 1 calc R U . . .
H75B H 0.9190 0.5490 0.0228 0.030 Uiso 1 1 calc R U . . .
H75C H 0.8388 0.5728 0.0502 0.030 Uiso 1 1 calc R U . . .
C76 C 0.9960(3) 0.4942(2) 0.1621(3) 0.0201(6) Uani 1 1 d . U . . .
H76A H 1.0325 0.4873 0.1274 0.030 Uiso 1 1 calc R U . . .
H76B H 0.9574 0.4654 0.1634 0.030 Uiso 1 1 calc R U . . .
H76C H 1.0334 0.4997 0.2111 0.030 Uiso 1 1 calc R U . . .
N9 N 1.1958(3) 0.52858(15) 0.3286(2) 0.0177(8) Uani 1 1 d . . . . .
N10 N 1.1285(3) 0.46869(15) 0.3660(2) 0.0177(8) Uani 1 1 d . . . . .
N11 N 1.2145(3) 0.45199(15) 0.3760(2) 0.0170(8) Uani 1 1 d . . . . .
N12 N 1.3412(3) 0.49384(16) 0.3568(3) 0.0216(9) Uani 1 1 d . . . . .
H12 H 1.3634 0.5236 0.3512 0.026 Uiso 1 1 calc R U . . .
N13 N 0.8765(3) 0.54321(15) 0.1876(2) 0.0192(9) Uani 1 1 d . . . . .
N14 N 0.7878(3) 0.53506(17) 0.1574(2) 0.0238(9) Uani 1 1 d . . . . .
N15 N 0.8195(3) 0.53873(15) 0.2791(2) 0.0193(9) Uani 1 1 d . . . . .
N16 N 0.6695(3) 0.52443(17) 0.2161(3) 0.0243(10) Uani 1 1 d . . . . .
H16 H 0.6569 0.5141 0.2570 0.029 Uiso 1 1 calc R U . . .
O5 O 1.2005(2) 0.66195(15) 0.4042(2) 0.0282(9) Uani 1 1 d . . . . .
O6 O 1.0668(2) 0.68511(13) 0.3390(2) 0.0228(8) Uani 1 1 d . . . . .
O7 O 0.9220(3) 0.69904(15) 0.3043(3) 0.0342(10) Uani 1 1 d . . . . .
Pd2 Pd 1.01344(2) 0.56732(2) 0.33629(2) 0.01590(14) 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 0.0181 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'
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
N2 C1 N1 102.6(4) . . ?
N2 C1 Pd1 130.3(4) . . ?
N1 C1 Pd1 124.6(3) . . ?
N3 C2 N4 126.7(5) . . ?
N3 C2 N1 110.8(4) . . ?
N4 C2 N1 122.5(5) . . ?
N1 C3 C4 114.0(4) . . ?
N1 C3 H3A 108.8 . . ?
C4 C3 H3A 108.8 . . ?
N1 C3 H3B 108.8 . . ?
C4 C3 H3B 108.8 . . ?
H3A C3 H3B 107.6 . . ?
C9 C4 C5 117.6(5) . . ?
C9 C4 C3 124.1(5) . . ?
C5 C4 C3 118.3(5) . . ?
C6 C5 C4 120.5(6) . . ?
C6 C5 H5 119.7 . . ?
C4 C5 H5 119.7 . . ?
C5 C6 C7 121.6(6) . . ?
C5 C6 H6 119.2 . . ?
C7 C6 H6 119.2 . . ?
C6 C7 C8 117.8(6) . . ?
C6 C7 H7 121.1 . . ?
C8 C7 H7 121.1 . . ?
C9 C8 C7 120.6(6) . . ?
C9 C8 H8 119.7 . . ?
C7 C8 H8 119.7 . . ?
C8 C9 C4 121.8(5) . . ?
C8 C9 H9 119.1 . . ?
C4 C9 H9 119.1 . . ?
N4 C10 C11 106.3(4) . . ?
N4 C10 C13 109.8(5) . . ?
C11 C10 C13 110.3(5) . . ?
N4 C10 C12 110.1(5) . . ?
C11 C10 C12 109.4(5) . . ?
C13 C10 C12 110.9(6) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N2 C14 C15 109.4(4) . . ?
N2 C14 C16 108.0(4) . . ?
C15 C14 C16 110.1(4) . . ?
N2 C14 C17 108.7(4) . . ?
C15 C14 C17 110.1(4) . . ?
C16 C14 C17 110.5(4) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N5 C18 N8 102.1(4) . . ?
N5 C18 Pd1 134.7(4) . . ?
N8 C18 Pd1 122.6(4) . . ?
N8 C19 C20 113.7(4) . . ?
N8 C19 H19A 108.8 . . ?
C20 C19 H19A 108.8 . . ?
N8 C19 H19B 108.8 . . ?
C20 C19 H19B 108.8 . . ?
H19A C19 H19B 107.7 . . ?
C21 C20 C25 118.4(5) . . ?
C21 C20 C19 119.1(5) . . ?
C25 C20 C19 122.5(5) . . ?
C22 C21 C20 120.8(6) . . ?
C22 C21 H21 119.6 . . ?
C20 C21 H21 119.6 . . ?
C23 C22 C21 119.9(6) . . ?
C23 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
C24 C23 C22 120.3(6) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C23 C24 C25 120.7(6) . . ?
C23 C24 H24 119.7 . . ?
C25 C24 H24 119.7 . . ?
C24 C25 C20 119.8(6) . . ?
C24 C25 H25 120.1 . . ?
C20 C25 H25 120.1 . . ?
N6 C26 N7 125.6(5) . . ?
N6 C26 N8 111.6(4) . . ?
N7 C26 N8 122.8(5) . . ?
N7 C27 C30 106.2(4) . . ?
N7 C27 C29 110.8(4) . . ?
C30 C27 C29 110.1(4) . . ?
N7 C27 C28 109.9(4) . . ?
C30 C27 C28 109.6(5) . . ?
C29 C27 C28 110.2(5) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N5 C31 C32 109.8(4) . . ?
N5 C31 C33 107.9(4) . . ?
C32 C31 C33 109.3(5) . . ?
N5 C31 C34 107.0(4) . . ?
C32 C31 C34 109.9(4) . . ?
C33 C31 C34 112.9(4) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 C38 107.5(5) . . ?
C36 C35 Pd1 71.1(3) . . ?
C38 C35 Pd1 107.5(4) . . ?
C36 C35 H35 120.2 . . ?
C38 C35 H35 120.2 . . ?
Pd1 C35 H35 120.2 . . ?
C35 C36 C37 105.7(5) . . ?
C35 C36 Pd1 68.9(3) . . ?
C37 C36 Pd1 106.8(3) . . ?
C35 C36 H36 121.2 . . ?
C37 C36 H36 121.2 . . ?
Pd1 C36 H36 121.2 . . ?
O3 C37 O2 118.9(5) . . ?
O3 C37 C36 131.4(5) . . ?
O2 C37 C36 109.7(4) . . ?
O1 C38 O2 118.5(5) . . ?
O1 C38 C35 132.7(5) . . ?
O2 C38 C35 108.7(4) . . ?
C1 N1 C2 108.9(4) . . ?
C1 N1 C3 127.4(4) . . ?
C2 N1 C3 123.7(4) . . ?
C1 N2 N3 114.3(4) . . ?
C1 N2 C14 127.6(4) . . ?
N3 N2 C14 118.1(4) . . ?
C2 N3 N2 103.4(4) . . ?
C2 N4 C10 123.8(4) . . ?
C2 N4 H4 118.1 . . ?
C10 N4 H4 118.1 . . ?
C18 N5 N6 115.6(4) . . ?
C18 N5 C31 127.9(4) . . ?
N6 N5 C31 116.0(4) . . ?
C26 N6 N5 101.7(4) . . ?
C26 N7 C27 121.5(4) . . ?
C26 N7 H7A 119.2 . . ?
C27 N7 H7A 119.2 . . ?
C26 N8 C18 109.0(4) . . ?
C26 N8 C19 124.8(4) . . ?
C18 N8 C19 126.2(4) . . ?
C37 O2 C38 107.8(4) . . ?
C1 Pd1 C35 99.8(2) . . ?
C1 Pd1 C18 111.13(19) . . ?
C35 Pd1 C18 148.4(2) . . ?
C1 Pd1 C36 139.8(2) . . ?
C35 Pd1 C36 40.0(2) . . ?
C18 Pd1 C36 108.7(2) . . ?
N10 C39 N9 102.4(4) . . ?
N10 C39 Pd2 132.2(4) . . ?
N9 C39 Pd2 123.2(3) . . ?
N10 C40 C42 107.6(4) . . ?
N10 C40 C41 108.6(4) . . ?
C42 C40 C41 111.2(4) . . ?
N10 C40 C43 109.3(4) . . ?
C42 C40 C43 109.9(4) . . ?
C41 C40 C43 110.2(4) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C40 C43 H43A 109.5 . . ?
C40 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C40 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
N11 C44 N12 125.9(5) . . ?
N11 C44 N9 110.4(4) . . ?
N12 C44 N9 123.6(4) . . ?
N9 C45 C46 113.6(4) . . ?
N9 C45 H45A 108.8 . . ?
C46 C45 H45A 108.8 . . ?
N9 C45 H45B 108.8 . . ?
C46 C45 H45B 108.8 . . ?
H45A C45 H45B 107.7 . . ?
C47 C46 C51 119.0(5) . . ?
C47 C46 C45 123.2(5) . . ?
C51 C46 C45 117.8(5) . . ?
C46 C47 C48 120.3(5) . . ?
C46 C47 H47 119.8 . . ?
C48 C47 H47 119.8 . . ?
C49 C48 C47 119.8(6) . . ?
C49 C48 H48 120.1 . . ?
C47 C48 H48 120.1 . . ?
C48 C49 C50 120.0(6) . . ?
C48 C49 H49 120.0 . . ?
C50 C49 H49 120.0 . . ?
C51 C50 C49 120.2(6) . . ?
C51 C50 H50 119.9 . . ?
C49 C50 H50 119.9 . . ?
C50 C51 C46 120.7(6) . . ?
C50 C51 H51 119.7 . . ?
C46 C51 H51 119.7 . . ?
N12 C52 C55 111.4(4) . . ?
N12 C52 C53 107.1(4) . . ?
C55 C52 C53 109.5(5) . . ?
N12 C52 C54 109.8(4) . . ?
C55 C52 C54 109.9(5) . . ?
C53 C52 C54 109.1(5) . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C52 C55 H55A 109.5 . . ?
C52 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C52 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C57 C56 C59 106.8(4) . . ?
C57 C56 Pd2 69.7(3) . . ?
C59 C56 Pd2 108.5(3) . . ?
C57 C56 H56 120.3 . . ?
C59 C56 H56 120.3 . . ?
Pd2 C56 H56 120.3 . . ?
C56 C57 C58 107.2(4) . . ?
C56 C57 Pd2 70.5(3) . . ?
C58 C57 Pd2 106.8(4) . . ?
C56 C57 H57 120.5 . . ?
C58 C57 H57 120.5 . . ?
Pd2 C57 H57 120.5 . . ?
O7 C58 O6 119.3(5) . . ?
O7 C58 C57 132.2(5) . . ?
O6 C58 C57 108.6(4) . . ?
O5 C59 O6 118.6(5) . . ?
O5 C59 C56 132.8(5) . . ?
O6 C59 C56 108.6(4) . . ?
N13 C60 N15 102.5(4) . . ?
N13 C60 Pd2 133.4(4) . . ?
N15 C60 Pd2 123.5(4) . . ?
N15 C61 C62 114.5(4) . . ?
N15 C61 H61A 108.6 . . ?
C62 C61 H61A 108.6 . . ?
N15 C61 H61B 108.6 . . ?
C62 C61 H61B 108.6 . . ?
H61A C61 H61B 107.6 . . ?
C63 C62 C67 119.3(5) . . ?
C63 C62 C61 122.8(5) . . ?
C67 C62 C61 117.9(5) . . ?
C62 C63 C64 119.2(5) . . ?
C62 C63 H63 120.4 . . ?
C64 C63 H63 120.4 . . ?
C63 C64 C65 120.6(6) . . ?
C63 C64 H64 119.7 . . ?
C65 C64 H64 119.7 . . ?
C66 C65 C64 119.7(6) . . ?
C66 C65 H65 120.1 . . ?
C64 C65 H65 120.1 . . ?
C67 C66 C65 120.0(6) . . ?
C67 C66 H66 120.0 . . ?
C65 C66 H66 120.0 . . ?
C66 C67 C62 121.1(6) . . ?
C66 C67 H67 119.4 . . ?
C62 C67 H67 119.4 . . ?
N14 C68 N16 126.3(5) . . ?
N14 C68 N15 110.7(4) . . ?
N16 C68 N15 122.9(5) . . ?
N16 C69 C70 106.2(4) . . ?
N16 C69 C72 110.3(4) . . ?
C70 C69 C72 110.3(5) . . ?
N16 C69 C71 110.1(4) . . ?
C70 C69 C71 109.8(5) . . ?
C72 C69 C71 110.0(5) . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C69 C71 H71A 109.5 . . ?
C69 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C69 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C69 C72 H72A 109.5 . . ?
C69 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C69 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
N13 C73 C74 109.1(4) . . ?
N13 C73 C75 109.2(4) . . ?
C74 C73 C75 110.6(4) . . ?
N13 C73 C76 99.6(4) . . ?
C74 C73 C76 111.8(4) . . ?
C75 C73 C76 115.9(4) . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C73 C75 H75A 109.5 . . ?
C73 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C73 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C73 C76 H76A 109.5 . . ?
C73 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C73 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C44 N9 C39 109.4(4) . . ?
C44 N9 C45 124.3(4) . . ?
C39 N9 C45 126.1(4) . . ?
C39 N10 N11 114.4(4) . . ?
C39 N10 C40 127.9(4) . . ?
N11 N10 C40 117.8(4) . . ?
C44 N11 N10 103.3(4) . . ?
C44 N12 C52 122.7(4) . . ?
C44 N12 H12 118.6 . . ?
C52 N12 H12 118.6 . . ?
C60 N13 N14 115.0(4) . . ?
C60 N13 C73 127.8(4) . . ?
N14 N13 C73 117.2(4) . . ?
C68 N14 N13 102.8(4) . . ?
C68 N15 C60 109.0(4) . . ?
C68 N15 C61 125.0(4) . . ?
C60 N15 C61 125.8(4) . . ?
C68 N16 C69 122.8(4) . . ?
C68 N16 H16 118.6 . . ?
C69 N16 H16 118.6 . . ?
C58 O6 C59 108.5(4) . . ?
C60 Pd2 C39 111.41(19) . . ?
C60 Pd2 C57 105.23(19) . . ?
C39 Pd2 C57 143.1(2) . . ?
C60 Pd2 C56 145.1(2) . . ?
C39 Pd2 C56 103.3(2) . . ?
C57 Pd2 C56 39.9(2) . . ?
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
C1 N2 1.337(6) . ?
C1 N1 1.382(6) . ?
C1 Pd1 2.087(5) . ?
C2 N3 1.307(7) . ?
C2 N4 1.349(7) . ?
C2 N1 1.383(6) . ?
C3 N1 1.464(6) . ?
C3 C4 1.519(8) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C9 1.389(8) . ?
C4 C5 1.407(8) . ?
C5 C6 1.373(9) . ?
C5 H5 0.9500 . ?
C6 C7 1.395(11) . ?
C6 H6 0.9500 . ?
C7 C8 1.398(10) . ?
C7 H7 0.9500 . ?
C8 C9 1.374(9) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C10 N4 1.470(6) . ?
C10 C11 1.519(7) . ?
C10 C13 1.521(8) . ?
C10 C12 1.522(8) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 N2 1.490(6) . ?
C14 C15 1.520(7) . ?
C14 C16 1.532(7) . ?
C14 C17 1.535(7) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 N5 1.337(7) . ?
C18 N8 1.384(6) . ?
C18 Pd1 2.109(5) . ?
C19 N8 1.454(6) . ?
C19 C20 1.525(7) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.392(8) . ?
C20 C25 1.401(8) . ?
C21 C22 1.382(9) . ?
C21 H21 0.9500 . ?
C22 C23 1.379(11) . ?
C22 H22 0.9500 . ?
C23 C24 1.361(10) . ?
C23 H23 0.9500 . ?
C24 C25 1.392(8) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 N6 1.322(7) . ?
C26 N7 1.365(7) . ?
C26 N8 1.382(7) . ?
C27 N7 1.483(7) . ?
C27 C30 1.521(7) . ?
C27 C29 1.527(7) . ?
C27 C28 1.530(8) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
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 N5 1.499(6) . ?
C31 C32 1.517(7) . ?
C31 C33 1.533(8) . ?
C31 C34 1.538(7) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.447(8) . ?
C35 C38 1.450(8) . ?
C35 Pd1 2.098(5) . ?
C35 H35 1.0000 . ?
C36 C37 1.461(7) . ?
C36 Pd1 2.127(5) . ?
C36 H36 1.0000 . ?
C37 O3 1.206(7) . ?
C37 O2 1.405(6) . ?
C38 O1 1.198(7) . ?
C38 O2 1.416(7) . ?
N2 N3 1.395(6) . ?
N4 H4 0.8800 . ?
N5 N6 1.406(6) . ?
N7 H7A 0.8800 . ?
C39 N10 1.335(7) . ?
C39 N9 1.381(6) . ?
C39 Pd2 2.101(5) . ?
C40 N10 1.493(6) . ?
C40 C42 1.519(7) . ?
C40 C41 1.519(7) . ?
C40 C43 1.528(7) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 N11 1.315(6) . ?
C44 N12 1.358(6) . ?
C44 N9 1.375(6) . ?
C45 N9 1.465(6) . ?
C45 C46 1.506(8) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C47 1.380(8) . ?
C46 C51 1.404(7) . ?
C47 C48 1.407(8) . ?
C47 H47 0.9500 . ?
C48 C49 1.375(9) . ?
C48 H48 0.9500 . ?
C49 C50 1.394(11) . ?
C49 H49 0.9500 . ?
C50 C51 1.370(9) . ?
C50 H50 0.9500 . ?
C51 H51 0.9500 . ?
C52 N12 1.471(6) . ?
C52 C55 1.521(7) . ?
C52 C53 1.522(7) . ?
C52 C54 1.537(8) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 C57 1.438(7) . ?
C56 C59 1.454(7) . ?
C56 Pd2 2.114(5) . ?
C56 H56 1.0000 . ?
C57 C58 1.453(8) . ?
C57 Pd2 2.103(5) . ?
C57 H57 1.0000 . ?
C58 O7 1.197(7) . ?
C58 O6 1.408(6) . ?
C59 O5 1.211(6) . ?
C59 O6 1.411(6) . ?
C60 N13 1.329(7) . ?
C60 N15 1.382(6) . ?
C60 Pd2 2.099(5) . ?
C61 N15 1.462(7) . ?
C61 C62 1.521(7) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 C63 1.390(8) . ?
C62 C67 1.405(8) . ?
C63 C64 1.396(8) . ?
C63 H63 0.9500 . ?
C64 C65 1.397(9) . ?
C64 H64 0.9500 . ?
C65 C66 1.384(9) . ?
C65 H65 0.9500 . ?
C66 C67 1.368(9) . ?
C66 H66 0.9500 . ?
C67 H67 0.9500 . ?
C68 N14 1.315(7) . ?
C68 N16 1.361(7) . ?
C68 N15 1.381(7) . ?
C69 N16 1.491(7) . ?
C69 C70 1.522(7) . ?
C69 C72 1.532(8) . ?
C69 C71 1.533(8) . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 N13 1.504(6) . ?
C73 C74 1.520(7) . ?
C73 C75 1.521(7) . ?
C73 C76 1.668(7) . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
N10 N11 1.395(6) . ?
N12 H12 0.8800 . ?
N13 N14 1.394(6) . ?
N16 H16 0.8800 . ?
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
N1 C3_b C4_b C9_b -8.9(7) . . . . ?
N1 C3 C4 C5 172.1(5) . . . . ?
C9 C4 C5 C6 -2.3(8) . . . . ?
C3 C4 C5 C6 176.8(5) . . . . ?
C4 C5 C6 C7 0.8(9) . . . . ?
C5 C6 C7 C8 1.9(9) . . . . ?
C6 C7 C8 C9 -3.1(9) . . . . ?
C7 C8 C9 C4 1.7(9) . . . . ?
C5 C4 C9 C8 1.1(8) . . . . ?
C3 C4 C9 C8 -178.0(5) . . . . ?
N8 C19 C20 C21 161.4(5) . . . . ?
N8 C19 C20 C25 -20.4(7) . . . . ?
C25 C20 C21 C22 -3.0(8) . . . . ?
C19 C20 C21 C22 175.2(5) . . . . ?
C20 C21 C22 C23 2.6(9) . . . . ?
C21 C22 C23 C24 -0.8(10) . . . . ?
C22 C23 C24 C25 -0.5(10) . . . . ?
C23 C24 C25 C20 0.0(9) . . . . ?
C21 C20 C25 C24 1.7(8) . . . . ?
C19 C20 C25 C24 -176.5(5) . . . . ?
C38 C35 C36 C37 -0.6(6) . . . . ?
Pd1 C35 C36 C37 102.3(4) . . . . ?
C38 C35 C36 Pd1 -103.0(4) . . . . ?
C35 C36 C37 O3 174.2(6) . . . . ?
Pd1 C36 C37 O3 -113.6(6) . . . . ?
C35 C36 C37 O2 -3.6(6) . . . . ?
Pd1 C36 C37 O2 68.6(4) . . . . ?
C36 C35 C38 O1 -175.3(6) . . . . ?
Pd1 C35 C38 O1 109.6(6) . . . . ?
C36 C35 C38 O2 4.6(6) . . . . ?
Pd1 C35 C38 O2 -70.4(4) . . . . ?
N2 C1 N1 C2 1.3(5) . . . . ?
Pd1 C1 N1 C2 -162.2(4) . . . . ?
N2 C1 N1 C3 -177.5(5) . . . . ?
Pd1 C1 N1 C3 19.0(7) . . . . ?
N3 C2 N1 C1 -1.0(6) . . . . ?
N4 C2 N1 C1 179.1(5) . . . . ?
N3 C2 N1 C3 177.8(5) . . . . ?
N4 C2 N1 C3 -2.0(8) . . . . ?
C4 C3 N1 C1 110.1(6) . . . . ?
C4 C3 N1 C2 -68.5(6) . . . . ?
N1 C1 N2 N3 -1.2(5) . . . . ?
Pd1 C1 N2 N3 161.0(4) . . . . ?
N1 C1 N2 C14 177.4(4) . . . . ?
Pd1 C1 N2 C14 -20.4(8) . . . . ?
C15 C14 N2 C1 -179.4(5) . . . . ?
C16 C14 N2 C1 -59.5(6) . . . . ?
C17 C14 N2 C1 60.4(7) . . . . ?
C15 C14 N2 N3 -0.9(6) . . . . ?
C16 C14 N2 N3 119.0(5) . . . . ?
C17 C14 N2 N3 -121.1(5) . . . . ?
N4 C2 N3 N2 -179.9(5) . . . . ?
N1 C2 N3 N2 0.3(6) . . . . ?
C1 N2 N3 C2 0.6(6) . . . . ?
C14 N2 N3 C2 -178.1(4) . . . . ?
N3 C2 N4 C10 -6.4(9) . . . . ?
N1 C2 N4 C10 173.4(5) . . . . ?
C11 C10 N4 C2 -173.4(6) . . . . ?
C13 C10 N4 C2 67.3(7) . . . . ?
C12 C10 N4 C2 -55.0(7) . . . . ?
N8 C18 N5 N6 0.2(5) . . . . ?
Pd1 C18 N5 N6 171.6(4) . . . . ?
N8 C18 N5 C31 172.2(4) . . . . ?
Pd1 C18 N5 C31 -16.5(8) . . . . ?
C32 C31 N5 C18 173.4(5) . . . . ?
C33 C31 N5 C18 -67.7(6) . . . . ?
C34 C31 N5 C18 54.1(6) . . . . ?
C32 C31 N5 N6 -14.7(6) . . . . ?
C33 C31 N5 N6 104.2(5) . . . . ?
C34 C31 N5 N6 -134.0(4) . . . . ?
N7 C26 N6 N5 179.9(5) . . . . ?
N8 C26 N6 N5 1.8(5) . . . . ?
C18 N5 N6 C26 -1.3(5) . . . . ?
C31 N5 N6 C26 -174.2(4) . . . . ?
N6 C26 N7 C27 26.8(8) . . . . ?
N8 C26 N7 C27 -155.2(5) . . . . ?
C30 C27 N7 C26 169.9(5) . . . . ?
C29 C27 N7 C26 -70.6(6) . . . . ?
C28 C27 N7 C26 51.5(7) . . . . ?
N6 C26 N8 C18 -1.8(6) . . . . ?
N7 C26 N8 C18 180.0(5) . . . . ?
N6 C26 N8 C19 179.3(4) . . . . ?
N7 C26 N8 C19 1.1(8) . . . . ?
N5 C18 N8 C26 0.9(5) . . . . ?
Pd1 C18 N8 C26 -171.8(3) . . . . ?
N5 C18 N8 C19 179.7(4) . . . . ?
Pd1 C18 N8 C19 7.0(7) . . . . ?
C20 C19 N8 C26 -62.9(6) . . . . ?
C20 C19 N8 C18 118.4(5) . . . . ?
O3 C37 O2 C38 -171.6(5) . . . . ?
C36 C37 O2 C38 6.5(5) . . . . ?
O1 C38 O2 C37 173.1(5) . . . . ?
C35 C38 O2 C37 -6.9(5) . . . . ?
N9 C45 C46 C47 8.8(7) . . . . ?
N9 C45 C46 C51 -172.1(5) . . . . ?
C51 C46 C47 C48 -0.2(8) . . . . ?
C45 C46 C47 C48 178.9(5) . . . . ?
C46 C47 C48 C49 1.6(8) . . . . ?
C47 C48 C49 C50 -2.6(9) . . . . ?
C48 C49 C50 C51 2.1(10) . . . . ?
C49 C50 C51 C46 -0.7(9) . . . . ?
C47 C46 C51 C50 -0.2(8) . . . . ?
C45 C46 C51 C50 -179.4(5) . . . . ?
C59 C56 C57 C58 1.8(6) . . . . ?
Pd2 C56 C57 C58 -102.2(4) . . . . ?
C59 C56 C57 Pd2 104.0(4) . . . . ?
C56 C57 C58 O7 -176.3(6) . . . . ?
Pd2 C57 C58 O7 109.5(6) . . . . ?
C56 C57 C58 O6 2.4(6) . . . . ?
Pd2 C57 C58 O6 -71.8(4) . . . . ?
C57 C56 C59 O5 174.3(6) . . . . ?
Pd2 C56 C59 O5 -112.1(6) . . . . ?
C57 C56 C59 O6 -5.3(6) . . . . ?
Pd2 C56 C59 O6 68.3(4) . . . . ?
N15 C61 C62 C63 17.3(7) . . . . ?
N15 C61 C62 C67 -165.8(5) . . . . ?
C67 C62 C63 C64 -0.6(8) . . . . ?
C61 C62 C63 C64 176.3(5) . . . . ?
C62 C63 C64 C65 -0.5(9) . . . . ?
C63 C64 C65 C66 1.2(9) . . . . ?
C64 C65 C66 C67 -0.7(9) . . . . ?
C65 C66 C67 C62 -0.5(9) . . . . ?
C63 C62 C67 C66 1.1(9) . . . . ?
C61 C62 C67 C66 -176.0(5) . . . . ?
N11 C44 N9 C39 2.4(6) . . . . ?
N12 C44 N9 C39 -174.2(5) . . . . ?
N11 C44 N9 C45 -173.5(4) . . . . ?
N12 C44 N9 C45 9.8(8) . . . . ?
N10 C39 N9 C44 -2.3(5) . . . . ?
Pd2 C39 N9 C44 162.9(3) . . . . ?
N10 C39 N9 C45 173.6(5) . . . . ?
Pd2 C39 N9 C45 -21.2(7) . . . . ?
C46 C45 N9 C44 66.1(6) . . . . ?
C46 C45 N9 C39 -109.2(5) . . . . ?
N9 C39 N10 N11 1.5(5) . . . . ?
Pd2 C39 N10 N11 -161.7(4) . . . . ?
N9 C39 N10 C40 -178.7(5) . . . . ?
Pd2 C39 N10 C40 18.1(8) . . . . ?
C42 C40 N10 C39 -56.0(7) . . . . ?
C41 C40 N10 C39 64.4(6) . . . . ?
C43 C40 N10 C39 -175.3(5) . . . . ?
C42 C40 N10 N11 123.8(5) . . . . ?
C41 C40 N10 N11 -115.8(5) . . . . ?
C43 C40 N10 N11 4.5(6) . . . . ?
N12 C44 N11 N10 175.2(5) . . . . ?
N9 C44 N11 N10 -1.4(5) . . . . ?
C39 N10 N11 C44 -0.1(6) . . . . ?
C40 N10 N11 C44 -179.9(4) . . . . ?
N11 C44 N12 C52 16.0(8) . . . . ?
N9 C44 N12 C52 -167.9(5) . . . . ?
C55 C52 N12 C44 -66.5(6) . . . . ?
C53 C52 N12 C44 173.8(5) . . . . ?
C54 C52 N12 C44 55.5(6) . . . . ?
N15 C60 N13 N14 0.8(5) . . . . ?
Pd2 C60 N13 N14 -169.9(4) . . . . ?
N15 C60 N13 C73 -176.5(4) . . . . ?
Pd2 C60 N13 C73 12.8(8) . . . . ?
C74 C73 N13 C60 -54.4(6) . . . . ?
C75 C73 N13 C60 -175.4(4) . . . . ?
C76 C73 N13 C60 62.8(6) . . . . ?
C74 C73 N13 N14 128.4(5) . . . . ?
C75 C73 N13 N14 7.4(6) . . . . ?
C76 C73 N13 N14 -114.4(4) . . . . ?
N16 C68 N14 N13 -178.7(5) . . . . ?
N15 C68 N14 N13 -0.7(5) . . . . ?
C60 N13 N14 C68 -0.1(6) . . . . ?
C73 N13 N14 C68 177.5(4) . . . . ?
N14 C68 N15 C60 1.2(6) . . . . ?
N16 C68 N15 C60 179.3(5) . . . . ?
N14 C68 N15 C61 176.1(4) . . . . ?
N16 C68 N15 C61 -5.8(8) . . . . ?
N13 C60 N15 C68 -1.1(5) . . . . ?
Pd2 C60 N15 C68 170.8(3) . . . . ?
N13 C60 N15 C61 -176.0(4) . . . . ?
Pd2 C60 N15 C61 -4.1(6) . . . . ?
C62 C61 N15 C68 67.9(6) . . . . ?
C62 C61 N15 C60 -118.1(5) . . . . ?
N14 C68 N16 C69 -19.3(8) . . . . ?
N15 C68 N16 C69 162.9(5) . . . . ?
C70 C69 N16 C68 -177.6(5) . . . . ?
C72 C69 N16 C68 62.8(6) . . . . ?
C71 C69 N16 C68 -58.8(7) . . . . ?
O7 C58 O6 C59 173.2(5) . . . . ?
C57 C58 O6 C59 -5.8(5) . . . . ?
O5 C59 O6 C58 -172.8(5) . . . . ?
C56 C59 O6 C58 6.9(5) . . . . ?
