#------------------------------------------------------------------------------
#$Date: 2020-06-05 13:46:25 +0300 (Fri, 05 Jun 2020) $
#$Revision: 252780 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/40/7704041.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_7704041
loop_
_publ_author_name
'Sarada, Ganguri'
'Kim, Ahreum'
'Kim, Dongwon'
'Jung, Ok-Sang'
_publ_section_title
;
 Diverse anion exchange of pliable
 [X₂@Pd₃L₄]⁴⁺ double cages: a
 molecular ruler for recognition of polyatomic anions.
;
_journal_issue                   19
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6183
_journal_page_last               6190
_journal_paper_doi               10.1039/d0dt01027h
_journal_volume                  49
_journal_year                    2020
_chemical_formula_sum            'C95 H101 Cl4 N15 O40 Pd3'
_chemical_formula_weight         2553.90
_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-2018/3
_audit_update_record
;
2020-03-18 deposited with the CCDC.	2020-04-09 downloaded from the CCDC.
;
_cell_angle_alpha                98.23(3)
_cell_angle_beta                 106.16(3)
_cell_angle_gamma                90.40(3)
_cell_formula_units_Z            2
_cell_length_a                   14.393(3)
_cell_length_b                   19.113(4)
_cell_length_c                   23.510(5)
_cell_measurement_reflns_used    80674
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      33.749
_cell_measurement_theta_min      0.458
_cell_volume                     6140(2)
_computing_cell_refinement       'HKL3000sm (Otwinowski & Minor, 1997)'
_computing_data_collection       'PAL BL2D-SMDC Program (Shin et. al, 2016)'
_computing_data_reduction        'HKL3000sm (Otwinowski & Minor, 1997)'
_computing_structure_refinement  SHELXL
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Rayonix MX225HS CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.800
_diffrn_reflns_av_R_equivalents  0.0497
_diffrn_reflns_av_unetI/netI     0.0876
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            40928
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        27.997
_diffrn_reflns_theta_max         27.997
_diffrn_reflns_theta_min         1.466
_diffrn_source                   'PLSII 2D bending magnet'
_exptl_absorpt_coefficient_mu    0.819
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.898
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'HKL3000sm Scalepack(Otwinowski et.al,2003)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.381
_exptl_crystal_description       block
_exptl_crystal_F_000             2604
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.749
_refine_diff_density_min         -1.311
_refine_diff_density_rms         0.131
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1455
_refine_ls_number_reflns         20519
_refine_ls_number_restraints     1540
_refine_ls_restrained_S_all      1.140
_refine_ls_R_factor_all          0.1568
_refine_ls_R_factor_gt           0.1065
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2957
_refine_ls_wR_factor_ref         0.3226
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11521
_reflns_number_total             20519
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt01027h2.cif
_cod_data_source_block           NO3_1_ClO4_5
_cod_depositor_comments
'Adding full bibliography for 7704033--7704041.cif.'
_cod_database_code               7704041
_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_min   0.915
_shelx_estimated_absorpt_t_max   0.960
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
N1 N 0.0861(8) 0.8316(5) 0.2743(5) 0.116(3) Uani 1 1 d . U . . .
C1 C 0.4592(7) 0.7189(5) 0.6192(4) 0.0686(19) Uani 1 1 d . U . . .
H1 H 0.416070 0.722897 0.581173 0.082 Uiso 1 1 calc R U . . .
Pd01 Pd 0.29281(5) 0.64076(3) 0.63875(3) 0.0578(2) Uani 1 1 d . U . . .
N2 N 0.2415(6) 0.7350(4) 0.6675(3) 0.0721(17) Uani 1 1 d . U . . .
O2 O 0.1502(11) 0.8807(6) 0.5565(4) 0.190(4) Uani 1 1 d . U . . .
C2 C 0.5048(10) 0.8063(10) 0.3855(6) 0.161(4) Uani 1 1 d D U . . .
H2A H 0.533763 0.855021 0.392232 0.193 Uiso 1 1 calc R U . . .
H2AB H 0.553188 0.772171 0.378308 0.193 Uiso 1 1 calc R U . . .
Cl2 Cl -0.1075(2) 0.61421(16) -0.00444(11) 0.0933(8) Uani 1 1 d . U . . .
Pd02 Pd 0.50738(5) 0.74848(4) 1.00591(3) 0.0725(3) Uani 1 1 d . U . . .
N3 N 0.4572(6) 0.8476(4) 1.0178(4) 0.0845(19) Uani 1 1 d . U . . .
O3 O 0.1276(13) 0.9592(7) 0.6311(5) 0.237(6) Uani 1 1 d . U . . .
Cl3 Cl 0.6351(5) 0.7829(3) 0.2088(3) 0.194(2) Uani 1 1 d . U . . .
Pd03 Pd 0.12749(6) 0.73566(4) 0.24747(3) 0.0776(3) Uani 1 1 d . U . . .
N4 N -0.0112(6) 0.6984(4) 0.2279(3) 0.0784(17) Uani 1 1 d . U . . .
O4 O 0.2168(6) 0.7748(4) 0.8407(3) 0.097(2) Uani 1 1 d . U . . .
N5 N 0.1573(5) 0.5973(4) 0.6262(3) 0.0646(15) Uani 1 1 d . U . . .
C5 C 0.0936(12) 0.8513(7) 0.3317(7) 0.140(3) Uani 1 1 d . U . . .
H5 H 0.118319 0.820747 0.360241 0.168 Uiso 1 1 calc R U . . .
O5 O 0.1823(6) 0.8854(4) 0.8270(3) 0.103(2) Uani 1 1 d . U . . .
C6 C 0.1065(16) 0.8999(10) 0.4528(7) 0.188(4) Uani 1 1 d . U . . .
H6A H 0.173039 0.886256 0.453708 0.225 Uiso 1 1 calc R U . . .
H6AB H 0.064025 0.856201 0.440567 0.225 Uiso 1 1 calc R U . . .
O6 O -0.0621(4) 0.6019(3) 0.4715(2) 0.0744(15) Uani 1 1 d . U . . .
N6 N 0.3782(5) 0.7070(4) 1.0064(3) 0.0699(16) Uani 1 1 d . U . . .
N7 N 0.1629(5) 0.6385(4) 0.2175(3) 0.0716(16) Uani 1 1 d . U . . .
O7 O -0.1665(5) 0.5489(5) 0.5070(3) 0.121(3) Uani 1 1 d . U . . .
C7 C 0.0767(17) 0.9431(10) 0.4111(7) 0.189(4) Uani 1 1 d . U . . .
H7A H 0.123883 0.984156 0.422960 0.227 Uiso 1 1 calc R U . . .
H7B H 0.014528 0.961319 0.415665 0.227 Uiso 1 1 calc R U . . .
O8 O -0.0500(5) 0.4827(4) 0.7120(3) 0.093(2) Uani 1 1 d . U . . .
N8 N 0.3511(5) 0.5466(3) 0.6154(3) 0.0580(14) Uani 1 1 d . U . . .
N9 N 0.5594(5) 0.6503(4) 0.9981(3) 0.0673(15) Uani 1 1 d . U . . .
C9 C 0.1504(15) 0.9031(9) 0.6140(6) 0.169(4) Uani 1 1 d . U . . .
O9 O 0.0858(4) 0.5396(3) 0.7720(2) 0.0741(15) Uani 1 1 d . U . . .
O10 O 0.3536(4) 0.4762(3) 0.4433(2) 0.0702(14) Uani 1 1 d . U . . .
O11 O 0.4239(6) 0.3771(4) 0.4684(3) 0.112(3) Uani 1 1 d . U . . .
N11 N 0.4284(5) 0.6855(4) 0.6577(3) 0.0661(15) Uani 1 1 d . U . . .
C12 C 0.0565(12) 0.8768(7) 0.2340(7) 0.141(4) Uani 1 1 d . U . . .
H12 H 0.054943 0.861117 0.193548 0.169 Uiso 1 1 calc R U . . .
O12 O 0.5427(5) 0.3605(4) 0.6879(3) 0.092(2) Uani 1 1 d . U . . .
N12 N 0.6388(6) 0.7904(4) 1.0087(3) 0.0770(17) Uani 1 1 d . U . . .
O13 O 0.4979(4) 0.4413(3) 0.7509(2) 0.0702(14) Uani 1 1 d . U . . .
C13 C 0.0296(14) 0.9416(9) 0.2479(8) 0.162(4) Uani 1 1 d . U . . .
H13 H 0.006699 0.971849 0.218759 0.195 Uiso 1 1 calc R U . . .
C14 C 0.0367(14) 0.9608(9) 0.3038(8) 0.167(4) Uani 1 1 d . U . . .
H14 H 0.022016 1.008385 0.314486 0.200 Uiso 1 1 calc R U . . .
O14 O 0.5225(6) 0.7897(5) 0.5423(4) 0.135(3) Uani 1 1 d . U . . .
O15 O 0.6684(7) 0.8099(7) 0.6039(4) 0.168(4) Uani 1 1 d . U . . .
C15 C 0.0626(15) 0.9217(9) 0.3499(7) 0.166(4) Uani 1 1 d . U . . .
O16 O 0.7263(5) 0.7339(4) 0.8034(3) 0.0938(19) Uani 1 1 d . U . . .
C16 C 0.1059(16) 0.9314(10) 0.5135(7) 0.195(4) Uani 1 1 d . U . . .
H16A H 0.038591 0.940106 0.514606 0.234 Uiso 1 1 calc R U . . .
H16B H 0.143678 0.977268 0.525300 0.234 Uiso 1 1 calc R U . . .
O17 O 0.6272(5) 0.6549(4) 0.8167(3) 0.103(2) Uani 1 1 d . U . . .
C17 C 0.2179(9) 0.7827(6) 0.6335(5) 0.102(3) Uani 1 1 d . U . . .
H17 H 0.223807 0.773784 0.593946 0.122 Uiso 1 1 calc R U . A .
C19 C 0.1755(10) 0.8589(6) 0.7100(5) 0.106(3) Uani 1 1 d . U . . .
H19 H 0.149867 0.901513 0.723916 0.127 Uiso 1 1 calc R U . A .
C20 C 0.2052(8) 0.8079(5) 0.7468(4) 0.080(2) Uani 1 1 d . U . . .
C21 C 0.2380(7) 0.7477(5) 0.7236(4) 0.0698(19) Uani 1 1 d . U . . .
H21 H 0.259678 0.712886 0.748734 0.084 Uiso 1 1 calc R U . . .
C22 C 0.2027(8) 0.8203(5) 0.8104(4) 0.082(2) Uani 1 1 d . U . . .
C23 C 0.1729(10) 0.9032(6) 0.8878(5) 0.106(3) Uani 1 1 d . U . . .
H23A H 0.208064 0.869612 0.913624 0.128 Uiso 1 1 calc R U . . .
H23B H 0.103912 0.900570 0.887139 0.128 Uiso 1 1 calc R U . . .
C24 C 0.2153(9) 0.9767(5) 0.9113(5) 0.104(3) Uani 1 1 d . U . . .
H24A H 0.196226 0.994222 0.947916 0.125 Uiso 1 1 calc R U . . .
H24B H 0.187532 1.007680 0.881110 0.125 Uiso 1 1 calc R U . . .
C25 C 0.3276(10) 0.9826(6) 0.9263(5) 0.108(3) Uani 1 1 d . U . . .
H25A H 0.347009 0.961059 0.890777 0.130 Uiso 1 1 calc R U . . .
H25B H 0.349031 1.033345 0.934832 0.130 Uiso 1 1 calc R U . . .
C26 C 0.4124(8) 0.8811(5) 0.9724(5) 0.091(2) Uani 1 1 d . U . . .
H26 H 0.403030 0.857585 0.932677 0.109 Uiso 1 1 calc R U . . .
C27 C 0.3801(9) 0.9465(5) 0.9804(5) 0.096(2) Uani 1 1 d . U . . .
C28 C 0.3931(9) 0.9813(6) 1.0380(5) 0.101(3) Uani 1 1 d . U . . .
H28 H 0.371053 1.027652 1.044876 0.121 Uiso 1 1 calc R U . . .
C29 C 0.4386(9) 0.9473(6) 1.0848(5) 0.100(3) Uani 1 1 d . U . . .
H29 H 0.448739 0.969752 1.124987 0.120 Uiso 1 1 calc R U . . .
C30 C 0.4690(8) 0.8811(5) 1.0732(5) 0.091(2) Uani 1 1 d . U . . .
H30 H 0.500081 0.857778 1.106022 0.109 Uiso 1 1 calc R U . . .
C31 C -0.0697(8) 0.6911(5) 0.1727(4) 0.082(2) Uani 1 1 d . U . . .
H31 H -0.046769 0.705467 0.141771 0.098 Uiso 1 1 calc R U . . .
C32 C -0.1637(8) 0.6629(6) 0.1590(4) 0.087(2) Uani 1 1 d . U . . .
H32 H -0.204229 0.658038 0.118972 0.105 Uiso 1 1 calc R U . . .
C33 C -0.1991(8) 0.6417(6) 0.2038(4) 0.087(2) Uani 1 1 d . U . . .
H33 H -0.263348 0.622306 0.195183 0.105 Uiso 1 1 calc R U . . .
C34 C -0.1352(7) 0.6504(5) 0.2627(4) 0.078(2) Uani 1 1 d . U . . .
C35 C -0.0428(7) 0.6779(5) 0.2725(4) 0.076(2) Uani 1 1 d . U . . .
H35 H 0.000372 0.682786 0.311821 0.091 Uiso 1 1 calc R U . . .
C36 C -0.1712(7) 0.6291(6) 0.3135(4) 0.083(2) Uani 1 1 d . U . . .
H36A H -0.224580 0.659536 0.318499 0.099 Uiso 1 1 calc R U . . .
H36B H -0.198308 0.579654 0.301550 0.099 Uiso 1 1 calc R U . . .
C37 C -0.0947(7) 0.6343(5) 0.3735(4) 0.075(2) Uani 1 1 d . U . . .
H37A H -0.038488 0.606902 0.368864 0.090 Uiso 1 1 calc R U . . .
H37B H -0.072092 0.684326 0.388527 0.090 Uiso 1 1 calc R U . . .
C38 C -0.1377(7) 0.6056(6) 0.4168(4) 0.079(2) Uani 1 1 d . U . . .
H38A H -0.188284 0.636744 0.425462 0.094 Uiso 1 1 calc R U . . .
H38B H -0.168068 0.557859 0.399357 0.094 Uiso 1 1 calc R U . . .
C39 C -0.0872(7) 0.5729(5) 0.5131(4) 0.076(2) Uani 1 1 d . U . . .
C40 C 0.0866(6) 0.5975(4) 0.5744(4) 0.0650(18) Uani 1 1 d . U . . .
H40 H 0.100476 0.615669 0.541903 0.078 Uiso 1 1 calc R U . . .
C41 C -0.0059(6) 0.5713(5) 0.5687(4) 0.0717(19) Uani 1 1 d . U . . .
C42 C -0.0270(7) 0.5440(5) 0.6151(4) 0.074(2) Uani 1 1 d . U . . .
H42 H -0.089170 0.523025 0.610612 0.088 Uiso 1 1 calc R U . . .
C43 C 0.0464(7) 0.5482(5) 0.6690(4) 0.0696(18) Uani 1 1 d . U . . .
C44 C 0.1365(6) 0.5737(4) 0.6730(4) 0.0662(18) Uani 1 1 d . U . . .
H44 H 0.186179 0.575089 0.709597 0.079 Uiso 1 1 calc R U . . .
C45 C 0.0188(7) 0.5191(5) 0.7189(4) 0.076(2) Uani 1 1 d . U . . .
C46 C 0.0608(7) 0.5180(5) 0.8234(4) 0.072(2) Uani 1 1 d . U . . .
H46A H 0.053353 0.465807 0.818328 0.087 Uiso 1 1 calc R U . . .
H46B H -0.001216 0.537945 0.826406 0.087 Uiso 1 1 calc R U . . .
C47 C 0.1389(7) 0.5443(5) 0.8781(4) 0.076(2) Uani 1 1 d . U . . .
H47A H 0.201270 0.527260 0.872868 0.092 Uiso 1 1 calc R U . . .
H47B H 0.127110 0.524175 0.912110 0.092 Uiso 1 1 calc R U . . .
C48 C 0.1473(7) 0.6244(5) 0.8933(4) 0.078(2) Uani 1 1 d . U . . .
H48A H 0.166029 0.644619 0.861382 0.093 Uiso 1 1 calc R U . . .
H48B H 0.083351 0.642095 0.894730 0.093 Uiso 1 1 calc R U . . .
C49 C 0.3074(7) 0.6818(5) 0.9546(4) 0.0720(19) Uani 1 1 d . U . . .
H49 H 0.319031 0.687240 0.917580 0.086 Uiso 1 1 calc R U . . .
C50 C 0.2211(7) 0.6494(5) 0.9528(4) 0.0749(19) Uani 1 1 d . U . . .
C51 C 0.2024(7) 0.6418(5) 1.0069(4) 0.080(2) Uani 1 1 d . U . . .
H51 H 0.143476 0.619950 1.007757 0.097 Uiso 1 1 calc R U . . .
C52 C 0.2753(8) 0.6683(5) 1.0607(4) 0.083(2) Uani 1 1 d . U . . .
H52 H 0.265124 0.664593 1.098358 0.099 Uiso 1 1 calc R U . . .
C53 C 0.3596(7) 0.6989(5) 1.0583(4) 0.076(2) Uani 1 1 d . U . . .
H53 H 0.407516 0.715316 1.094849 0.091 Uiso 1 1 calc R U . . .
C54 C 0.1320(6) 0.6146(5) 0.1593(4) 0.0731(19) Uani 1 1 d . U . . .
H54 H 0.098616 0.644861 0.132498 0.088 Uiso 1 1 calc R U . . .
C55 C 0.1479(7) 0.5457(5) 0.1370(4) 0.074(2) Uani 1 1 d . U . . .
H55 H 0.126421 0.529286 0.095173 0.089 Uiso 1 1 calc R U . . .
C56 C 0.1945(6) 0.5020(5) 0.1754(4) 0.0689(19) Uani 1 1 d . U . . .
H56 H 0.203802 0.454555 0.160302 0.083 Uiso 1 1 calc R U . . .
C57 C 0.2280(7) 0.5257(5) 0.2355(4) 0.0701(18) Uani 1 1 d . U . . .
C58 C 0.2109(7) 0.5955(5) 0.2557(4) 0.0713(19) Uani 1 1 d . U . . .
H58 H 0.233532 0.613292 0.297268 0.086 Uiso 1 1 calc R U . . .
C59 C 0.2784(7) 0.4767(5) 0.2781(3) 0.0693(19) Uani 1 1 d . U . . .
H59A H 0.341620 0.466012 0.270718 0.083 Uiso 1 1 calc R U . . .
H59B H 0.239123 0.431640 0.268737 0.083 Uiso 1 1 calc R U . . .
C60 C 0.2960(7) 0.5053(5) 0.3447(4) 0.071(2) Uani 1 1 d . U . . .
H60A H 0.339671 0.548287 0.355935 0.085 Uiso 1 1 calc R U . . .
H60B H 0.233882 0.517851 0.352967 0.085 Uiso 1 1 calc R U . . .
C61 C 0.3413(7) 0.4485(5) 0.3806(3) 0.071(2) Uani 1 1 d . U . . .
H61A H 0.298727 0.404822 0.368604 0.086 Uiso 1 1 calc R U . . .
H61B H 0.404697 0.437139 0.373779 0.086 Uiso 1 1 calc R U . . .
C62 C 0.3948(7) 0.4339(5) 0.4814(4) 0.076(2) Uani 1 1 d . U . . .
C63 C 0.3506(6) 0.5247(4) 0.5589(3) 0.0630(18) Uani 1 1 d . U . . .
H63 H 0.318230 0.550554 0.528116 0.076 Uiso 1 1 calc R U . . .
C64 C 0.3981(6) 0.4632(4) 0.5450(3) 0.0637(18) Uani 1 1 d . U . . .
C65 C 0.4443(7) 0.4273(5) 0.5901(4) 0.0684(19) Uani 1 1 d . U . . .
H65 H 0.476777 0.385847 0.581167 0.082 Uiso 1 1 calc R U . . .
C66 C 0.4446(6) 0.4506(4) 0.6486(3) 0.0631(17) Uani 1 1 d . U . . .
C67 C 0.3947(6) 0.5106(4) 0.6589(3) 0.0585(17) Uani 1 1 d . U . . .
H67 H 0.391463 0.526494 0.698447 0.070 Uiso 1 1 calc R U . . .
C68 C 0.5004(7) 0.4116(5) 0.6968(4) 0.0698(19) Uani 1 1 d . U . . .
C69 C 0.5423(7) 0.4011(5) 0.7986(3) 0.071(2) Uani 1 1 d . U . . .
H69A H 0.611359 0.394556 0.800942 0.086 Uiso 1 1 calc R U . . .
H69B H 0.508626 0.353969 0.791571 0.086 Uiso 1 1 calc R U . . .
C70 C 0.5321(7) 0.4451(4) 0.8565(3) 0.0689(19) Uani 1 1 d . U . . .
H70A H 0.464094 0.458560 0.849874 0.083 Uiso 1 1 calc R U . . .
H70B H 0.546519 0.415146 0.888594 0.083 Uiso 1 1 calc R U . . .
C71 C 0.5971(7) 0.5111(5) 0.8773(4) 0.0697(19) Uani 1 1 d . U . . .
H71A H 0.576737 0.544163 0.847893 0.084 Uiso 1 1 calc R U . . .
H71B H 0.664262 0.498604 0.878685 0.084 Uiso 1 1 calc R U . . .
C72 C 0.5648(6) 0.6167(4) 0.9457(3) 0.0637(18) Uani 1 1 d . U . . .
H72 H 0.546620 0.640356 0.911709 0.076 Uiso 1 1 calc R U . . .
C73 C 0.5959(6) 0.5484(5) 0.9387(4) 0.0656(18) Uani 1 1 d . U . . .
C74 C 0.6268(7) 0.5151(5) 0.9896(4) 0.0695(19) Uani 1 1 d . U . . .
H74 H 0.649517 0.468543 0.986861 0.083 Uiso 1 1 calc R U . . .
C75 C 0.6232(7) 0.5524(5) 1.0450(4) 0.072(2) Uani 1 1 d . U . . .
H75 H 0.643776 0.531236 1.080325 0.086 Uiso 1 1 calc R U . . .
C76 C 0.5905(6) 0.6182(5) 1.0477(4) 0.0696(19) Uani 1 1 d . U . . .
H76 H 0.589128 0.643130 1.085374 0.083 Uiso 1 1 calc R U . . .
C77 C 0.2976(6) 0.7930(5) 0.2219(3) 0.127(3) Uani 1 1 d G U . . .
H77 H 0.255871 0.791543 0.182520 0.152 Uiso 1 1 calc R U . . .
C78 C 0.3933(7) 0.8180(5) 0.2355(5) 0.151(4) Uani 1 1 d G U . . .
H78 H 0.417073 0.833623 0.205321 0.181 Uiso 1 1 calc R U . . .
C3 C 0.4544(5) 0.8202(5) 0.2931(5) 0.154(4) Uani 1 1 d G U . . .
H3 H 0.519808 0.837239 0.302407 0.185 Uiso 1 1 calc R U . . .
C95 C 0.4196(6) 0.7973(5) 0.3373(4) 0.143(3) Uani 1 1 d DG U . . .
C80 C 0.3239(6) 0.7723(4) 0.3237(3) 0.113(3) Uani 1 1 d G U . . .
H80 H 0.300141 0.756693 0.353891 0.136 Uiso 1 1 calc R U . . .
N10 N 0.2628(4) 0.7702(4) 0.2661(4) 0.100(2) Uani 1 1 d G U . . .
C82 C 0.5520(7) 0.7471(6) 0.6342(4) 0.082(2) Uani 1 1 d . U . . .
C83 C 0.6172(7) 0.7415(5) 0.6896(4) 0.074(2) Uani 1 1 d . U . . .
H83 H 0.681564 0.761424 0.700781 0.089 Uiso 1 1 calc R U . . .
C84 C 0.5834(6) 0.7052(4) 0.7277(4) 0.0649(17) Uani 1 1 d . U . . .
C85 C 0.4900(6) 0.6795(4) 0.7108(4) 0.0648(18) Uani 1 1 d . U . . .
H85 H 0.467450 0.656261 0.737893 0.078 Uiso 1 1 calc R U . . .
C86 C 0.6487(7) 0.6952(5) 0.7878(4) 0.074(2) Uani 1 1 d . U . . .
C87 C 0.8011(9) 0.7270(6) 0.8616(5) 0.105(3) Uani 1 1 d . U . . .
H87A H 0.852753 0.695937 0.854373 0.126 Uiso 1 1 calc R U . . .
H87B H 0.771051 0.707317 0.889336 0.126 Uiso 1 1 calc R U . . .
C88 C 0.8417(8) 0.8028(6) 0.8869(5) 0.103(3) Uani 1 1 d . U . . .
H88A H 0.864571 0.822634 0.856187 0.123 Uiso 1 1 calc R U . . .
H88B H 0.898517 0.801570 0.921985 0.123 Uiso 1 1 calc R U . . .
C89 C 0.7662(9) 0.8541(6) 0.9066(5) 0.106(3) Uani 1 1 d . U . . .
H89A H 0.792543 0.903643 0.914322 0.127 Uiso 1 1 calc R U . . .
H89B H 0.705209 0.850313 0.873684 0.127 Uiso 1 1 calc R U . . .
C90 C 0.6607(7) 0.8060(5) 0.9614(4) 0.079(2) Uani 1 1 d . U . . .
H90 H 0.612840 0.795427 0.923857 0.095 Uiso 1 1 calc R U . . .
C91 C 0.7455(8) 0.8358(6) 0.9620(5) 0.093(2) Uani 1 1 d . U . . .
C92 C 0.8189(8) 0.8485(5) 1.0190(5) 0.088(2) Uani 1 1 d . U . . .
H92 H 0.880965 0.869109 1.022672 0.106 Uiso 1 1 calc R U . . .
C93 C 0.7960(8) 0.8299(5) 1.0664(5) 0.090(2) Uani 1 1 d . U . . .
H93 H 0.843727 0.836473 1.104174 0.108 Uiso 1 1 calc R U . . .
C94 C 0.7065(8) 0.8019(5) 1.0625(5) 0.084(2) Uani 1 1 d . U . . .
H94 H 0.691991 0.790593 1.097260 0.101 Uiso 1 1 calc R U . . .
N2A N 0.3414(5) 0.5637(4) 0.8044(3) 0.0651(17) Uani 1 1 d . U . . .
O5A O 0.6307(10) 0.7461(6) 0.2552(5) 0.189(4) Uani 1 1 d D U . . .
O6A O 0.5907(9) 0.8504(5) 0.2162(5) 0.197(4) Uani 1 1 d D U . . .
O7A O 0.5788(9) 0.7450(5) 0.1553(4) 0.162(4) Uani 1 1 d D U . . .
C79 C 0.4718(10) 0.7932(9) 0.4342(6) 0.152(4) Uani 1 1 d D U . . .
H79A H 0.453420 0.742284 0.429616 0.183 Uiso 1 1 calc R U . . .
H79B H 0.413772 0.820440 0.434885 0.183 Uiso 1 1 calc R U . . .
O8A O 0.7332(9) 0.8015(8) 0.2070(6) 0.204(4) Uani 1 1 d D U . . .
O9A O -0.0262(7) 0.6108(6) 0.0429(4) 0.160(4) Uani 1 1 d . U . . .
C96 C 0.5542(11) 0.8155(10) 0.4952(5) 0.158(4) Uani 1 1 d D U . . .
H96A H 0.615776 0.794516 0.492438 0.190 Uiso 1 1 calc R U . . .
H96B H 0.564751 0.867671 0.503776 0.190 Uiso 1 1 calc R U . . .
O10A O -0.0763(7) 0.6225(5) -0.0546(4) 0.131(3) Uani 1 1 d . U . . .
O11A O -0.1586(8) 0.5503(5) -0.0148(5) 0.150(3) Uani 1 1 d . U . . .
O12A O -0.1616(8) 0.6703(5) 0.0109(4) 0.150(3) Uani 1 1 d . U . . .
O15A O 0.3482(4) 0.6137(3) 0.7766(3) 0.0731(15) Uani 1 1 d . U . . .
O16A O 0.3078(5) 0.5043(3) 0.7770(3) 0.0796(17) Uani 1 1 d . U . . .
O17A O 0.3654(5) 0.5727(4) 0.8605(3) 0.0817(17) Uani 1 1 d . U . . .
C03R C 0.5878(10) 0.7863(8) 0.5921(5) 0.118(3) Uani 1 1 d . U . . .
Cl1B Cl 0.2039(16) 0.6755(9) 0.4502(6) 0.104(3) Uani 0.452(8) 1 d D U P A -1
O1B O 0.2482(15) 0.6903(11) 0.5136(6) 0.131(4) Uani 0.452(8) 1 d D U P A -1
O3B O 0.1650(13) 0.6022(8) 0.4417(7) 0.104(4) Uani 0.452(8) 1 d D U P A -1
O2B O 0.1466(19) 0.7136(13) 0.4100(11) 0.139(5) Uani 0.452(8) 1 d . U P A -1
O4B O 0.3017(15) 0.6612(10) 0.4337(9) 0.124(4) Uani 0.452(8) 1 d . U P A -1
Cl1C Cl 0.2209(14) 0.6901(8) 0.4561(6) 0.110(2) Uani 0.548(8) 1 d . U P A -2
O1C O 0.2002(15) 0.6311(9) 0.4756(9) 0.140(4) Uani 0.548(8) 1 d D U P A -2
O2C O 0.1875(15) 0.6877(11) 0.3955(8) 0.127(4) Uani 0.548(8) 1 d . U P A -2
O3C O 0.2774(11) 0.7415(9) 0.4882(8) 0.142(4) Uani 0.548(8) 1 d D U P A -2
O4C O 0.1203(11) 0.7091(10) 0.4761(8) 0.139(4) Uani 0.548(8) 1 d D U P A -2
C18 C 0.1845(19) 0.8459(11) 0.6525(8) 0.112(3) Uani 0.548(8) 1 d . U P A -2
Cl1A Cl 0.4710(3) 0.8844(2) 0.78679(18) 0.1352(12) Uani 1 1 d . U . B -3
O18A O 0.4258(13) 0.8694(8) 0.8307(6) 0.235(5) Uani 1 1 d D U . B -3
O19A O 0.5655(8) 0.9048(8) 0.7966(8) 0.250(6) Uani 1 1 d D U . B -3
O20A O 0.4199(10) 0.9561(5) 0.7738(6) 0.235(5) Uani 1 1 d D U . B -3
O21A O 0.4316(8) 0.8399(5) 0.7325(5) 0.160(4) Uani 1 1 d D U . B -3
O14A O 0.4428(6) 0.7351(4) 0.8661(3) 0.105(2) Uani 1 1 d . . . C -4
Cl1D Cl -0.0597(7) 0.7047(6) 0.7319(5) 0.192(4) Uiso 0.586(12) 1 d D U P D -5
O1D O -0.0667(16) 0.6480(9) 0.7625(9) 0.216(8) Uiso 0.586(12) 1 d D U P D -5
O2D O -0.0401(16) 0.7693(8) 0.7729(9) 0.221(8) Uiso 0.586(12) 1 d D U P D -5
O3D O 0.0162(12) 0.6963(11) 0.7039(9) 0.201(7) Uiso 0.586(12) 1 d D U P D -5
O4D O -0.1495(11) 0.7087(14) 0.6873(8) 0.230(8) Uiso 0.586(12) 1 d D U P D -5
Cl1E Cl -0.0661(11) 0.7145(9) 0.7130(8) 0.217(5) Uiso 0.414(12) 1 d D U P D -6
O1E O -0.0043(19) 0.7099(19) 0.7714(9) 0.225(9) Uiso 0.414(12) 1 d D U P D -6
O2E O -0.112(2) 0.7801(11) 0.7157(15) 0.228(9) Uiso 0.414(12) 1 d D U P D -6
O3E O -0.0118(18) 0.7109(15) 0.6715(11) 0.184(9) Uiso 0.414(12) 1 d D U P D -6
O4E O -0.1387(18) 0.6585(13) 0.6962(14) 0.211(9) Uiso 0.414(12) 1 d D U P D -6
N13 N 0.1218(9) 0.8116(7) 0.0407(6) 0.144(3) Uani 1 1 d . U . E -7
C10 C 0.2063(13) 0.8534(9) 0.0661(9) 0.185(6) Uani 1 1 d . U . E -7
H10A H 0.245705 0.850237 0.037998 0.278 Uiso 1 1 calc R U . E -7
H10B H 0.242828 0.836916 0.103171 0.278 Uiso 1 1 calc R U . E -7
H10C H 0.190182 0.902737 0.075233 0.278 Uiso 1 1 calc R U . E -7
C11 C 0.0853(12) 0.7977(9) -0.0301(7) 0.159(5) Uani 1 1 d . U . E -7
H11A H 0.065205 0.842110 -0.045029 0.238 Uiso 1 1 calc R U . E -7
H11B H 0.030128 0.763078 -0.043064 0.238 Uiso 1 1 calc R U . E -7
H11C H 0.137816 0.779209 -0.045998 0.238 Uiso 1 1 calc R U . E -7
C8 C 0.0731(11) 0.7814(8) 0.0710(8) 0.131(4) Uani 1 1 d . U . E -7
H8 H 0.013602 0.757512 0.047771 0.157 Uiso 1 1 calc R U . E -7
O13A O 0.0920(9) 0.7796(6) 0.1217(5) 0.154(4) Uani 1 1 d . U . E -7
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0047 0.0022 '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 0.0089 0.0045 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0150 0.0081 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1798 0.2039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.7364 1.2670 '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
C5 N1 C12 121.0(12) . . ?
C5 N1 Pd03 119.4(9) . . ?
C12 N1 Pd03 119.5(10) . . ?
N11 C1 C82 120.8(8) . . ?
N11 C1 H1 119.6 . . ?
C82 C1 H1 119.6 . . ?
N11 Pd01 N5 175.8(3) . . ?
N11 Pd01 N2 91.3(3) . . ?
N5 Pd01 N2 86.9(3) . . ?
N11 Pd01 N8 86.6(3) . . ?
N5 Pd01 N8 95.1(3) . . ?
N2 Pd01 N8 176.2(3) . . ?
C17 N2 C21 119.8(8) . . ?
C17 N2 Pd01 121.7(6) . . ?
C21 N2 Pd01 118.4(6) . . ?
C9 O2 C16 113.9(10) . . ?
C95 C2 C79 103.0(12) . . ?
C95 C2 H2A 111.2 . . ?
C79 C2 H2A 111.2 . . ?
C95 C2 H2AB 111.2 . . ?
C79 C2 H2AB 111.2 . . ?
H2A C2 H2AB 109.1 . . ?
O11A Cl2 O9A 106.6(8) . . ?
O11A Cl2 O12A 111.5(7) . . ?
O9A Cl2 O12A 109.2(7) . . ?
O11A Cl2 O10A 109.5(6) . . ?
O9A Cl2 O10A 107.7(7) . . ?
O12A Cl2 O10A 112.1(6) . . ?
N6 Pd02 N9 90.6(3) . . ?
N6 Pd02 N12 177.9(3) . . ?
N9 Pd02 N12 89.4(3) . . ?
N6 Pd02 N3 89.4(3) . . ?
N9 Pd02 N3 177.4(3) . . ?
N12 Pd02 N3 90.5(3) . . ?
C30 N3 C26 117.6(9) . . ?
C30 N3 Pd02 119.2(8) . . ?
C26 N3 Pd02 123.2(6) . . ?
O7A Cl3 O5A 108.3(9) . . ?
O7A Cl3 O6A 106.3(7) . . ?
O5A Cl3 O6A 109.2(7) . . ?
O7A Cl3 O8A 112.9(9) . . ?
O5A Cl3 O8A 115.1(10) . . ?
O6A Cl3 O8A 104.6(7) . . ?
N10 Pd03 N1 92.1(4) . . ?
N10 Pd03 N7 90.2(3) . . ?
N1 Pd03 N7 177.3(4) . . ?
N10 Pd03 N4 179.0(3) . . ?
N1 Pd03 N4 88.9(4) . . ?
N7 Pd03 N4 88.8(3) . . ?
C31 N4 C35 120.0(9) . . ?
C31 N4 Pd03 121.6(7) . . ?
C35 N4 Pd03 118.4(6) . . ?
C44 N5 C40 119.9(7) . . ?
C44 N5 Pd01 118.4(6) . . ?
C40 N5 Pd01 121.5(6) . . ?
N1 C5 C15 118.1(14) . . ?
N1 C5 H5 120.9 . . ?
C15 C5 H5 120.9 . . ?
C22 O5 C23 117.3(8) . . ?
C7 C6 C16 114.1(15) . . ?
C7 C6 H6A 108.7 . . ?
C16 C6 H6A 108.7 . . ?
C7 C6 H6AB 108.7 . . ?
C16 C6 H6AB 108.7 . . ?
H6A C6 H6AB 107.6 . . ?
C39 O6 C38 116.5(7) . . ?
C53 N6 C49 116.5(8) . . ?
C53 N6 Pd02 120.9(6) . . ?
C49 N6 Pd02 122.4(6) . . ?
C54 N7 C58 119.7(8) . . ?
C54 N7 Pd03 118.7(6) . . ?
C58 N7 Pd03 121.4(6) . . ?
C6 C7 C15 123.7(17) . . ?
C6 C7 H7A 106.4 . . ?
C15 C7 H7A 106.4 . . ?
C6 C7 H7B 106.4 . . ?
C15 C7 H7B 106.4 . . ?
H7A C7 H7B 106.5 . . ?
C67 N8 C63 120.9(7) . . ?
C67 N8 Pd01 117.9(5) . . ?
C63 N8 Pd01 121.0(6) . . ?
C72 N9 C76 118.9(8) . . ?
C72 N9 Pd02 121.5(6) . . ?
C76 N9 Pd02 119.5(5) . . ?
O3 C9 O2 124.2(13) . . ?
O3 C9 C18 125.1(14) . . ?
O2 C9 C18 110.7(12) . . ?
C45 O9 C46 114.2(7) . . ?
C62 O10 C61 115.1(6) . . ?
C85 N11 C1 119.1(8) . . ?
C85 N11 Pd01 117.5(6) . . ?
C1 N11 Pd01 123.4(6) . . ?
C13 C12 N1 123.7(16) . . ?
C13 C12 H12 118.1 . . ?
N1 C12 H12 118.1 . . ?
C90 N12 C94 119.2(9) . . ?
C90 N12 Pd02 123.3(7) . . ?
C94 N12 Pd02 117.4(7) . . ?
C68 O13 C69 114.5(6) . . ?
C14 C13 C12 115.2(17) . . ?
C14 C13 H13 122.4 . . ?
C12 C13 H13 122.4 . . ?
C13 C14 C15 128.8(17) . . ?
C13 C14 H14 115.6 . . ?
C15 C14 H14 115.6 . . ?
C03R O14 C96 117.1(10) . . ?
C14 C15 C7 129.3(16) . . ?
C14 C15 C5 112.9(15) . . ?
C7 C15 C5 117.0(15) . . ?
C86 O16 C87 119.1(8) . . ?
C6 C16 O2 108.5(12) . . ?
C6 C16 H16A 110.0 . . ?
O2 C16 H16A 110.0 . . ?
C6 C16 H16B 110.0 . . ?
O2 C16 H16B 110.0 . . ?
H16A C16 H16B 108.4 . . ?
N2 C17 C18 122.1(11) . . ?
N2 C17 H17 118.9 . . ?
C18 C17 H17 118.9 . . ?
C18 C19 C20 118.0(11) . . ?
C18 C19 H19 121.0 . . ?
C20 C19 H19 121.0 . . ?
C21 C20 C19 118.0(9) . . ?
C21 C20 C22 121.3(9) . . ?
C19 C20 C22 120.7(8) . . ?
N2 C21 C20 123.0(9) . . ?
N2 C21 H21 118.5 . . ?
C20 C21 H21 118.5 . . ?
O4 C22 O5 125.8(9) . . ?
O4 C22 C20 122.0(8) . . ?
O5 C22 C20 112.2(9) . . ?
O5 C23 C24 107.2(9) . . ?
O5 C23 H23A 110.3 . . ?
C24 C23 H23A 110.3 . . ?
O5 C23 H23B 110.3 . . ?
C24 C23 H23B 110.3 . . ?
H23A C23 H23B 108.5 . . ?
C23 C24 C25 113.8(9) . . ?
C23 C24 H24A 108.8 . . ?
C25 C24 H24A 108.8 . . ?
C23 C24 H24B 108.8 . . ?
C25 C24 H24B 108.8 . . ?
H24A C24 H24B 107.7 . . ?
C27 C25 C24 113.8(10) . . ?
C27 C25 H25A 108.8 . . ?
C24 C25 H25A 108.8 . . ?
C27 C25 H25B 108.8 . . ?
C24 C25 H25B 108.8 . . ?
H25A C25 H25B 107.7 . . ?
N3 C26 C27 123.1(10) . . ?
N3 C26 H26 118.5 . . ?
C27 C26 H26 118.5 . . ?
C26 C27 C28 119.1(12) . . ?
C26 C27 C25 121.1(10) . . ?
C28 C27 C25 119.8(10) . . ?
C29 C28 C27 118.3(11) . . ?
C29 C28 H28 120.9 . . ?
C27 C28 H28 120.9 . . ?
C30 C29 C28 119.2(10) . . ?
C30 C29 H29 120.4 . . ?
C28 C29 H29 120.4 . . ?
N3 C30 C29 122.7(11) . . ?
N3 C30 H30 118.6 . . ?
C29 C30 H30 118.6 . . ?
N4 C31 C32 121.4(9) . . ?
N4 C31 H31 119.3 . . ?
C32 C31 H31 119.3 . . ?
C31 C32 C33 120.3(9) . . ?
C31 C32 H32 119.9 . . ?
C33 C32 H32 119.9 . . ?
C32 C33 C34 117.3(10) . . ?
C32 C33 H33 121.4 . . ?
C34 C33 H33 121.4 . . ?
C35 C34 C33 119.0(9) . . ?
C35 C34 C36 121.8(8) . . ?
C33 C34 C36 119.2(9) . . ?
N4 C35 C34 122.0(9) . . ?
N4 C35 H35 119.0 . . ?
C34 C35 H35 119.0 . . ?
C37 C36 C34 114.9(8) . . ?
C37 C36 H36A 108.5 . . ?
C34 C36 H36A 108.5 . . ?
C37 C36 H36B 108.5 . . ?
C34 C36 H36B 108.5 . . ?
H36A C36 H36B 107.5 . . ?
C38 C37 C36 108.9(8) . . ?
C38 C37 H37A 109.9 . . ?
C36 C37 H37A 109.9 . . ?
C38 C37 H37B 109.9 . . ?
C36 C37 H37B 109.9 . . ?
H37A C37 H37B 108.3 . . ?
O6 C38 C37 109.1(7) . . ?
O6 C38 H38A 109.9 . . ?
C37 C38 H38A 109.9 . . ?
O6 C38 H38B 109.9 . . ?
C37 C38 H38B 109.9 . . ?
H38A C38 H38B 108.3 . . ?
O7 C39 O6 123.7(8) . . ?
O7 C39 C41 122.5(8) . . ?
O6 C39 C41 113.8(8) . . ?
N5 C40 C41 119.9(8) . . ?
N5 C40 H40 120.0 . . ?
C41 C40 H40 120.0 . . ?
C42 C41 C40 120.8(8) . . ?
C42 C41 C39 117.4(8) . . ?
C40 C41 C39 121.8(8) . . ?
C41 C42 C43 117.6(8) . . ?
C41 C42 H42 121.2 . . ?
C43 C42 H42 121.2 . . ?
C44 C43 C42 120.1(8) . . ?
C44 C43 C45 124.3(8) . . ?
C42 C43 C45 115.5(8) . . ?
N5 C44 C43 121.6(8) . . ?
N5 C44 H44 119.2 . . ?
C43 C44 H44 119.2 . . ?
O8 C45 O9 124.9(9) . . ?
O8 C45 C43 124.2(9) . . ?
O9 C45 C43 110.8(8) . . ?
O9 C46 C47 108.6(7) . . ?
O9 C46 H46A 110.0 . . ?
C47 C46 H46A 110.0 . . ?
O9 C46 H46B 110.0 . . ?
C47 C46 H46B 110.0 . . ?
H46A C46 H46B 108.3 . . ?
C46 C47 C48 113.4(8) . . ?
C46 C47 H47A 108.9 . . ?
C48 C47 H47A 108.9 . . ?
C46 C47 H47B 108.9 . . ?
C48 C47 H47B 108.9 . . ?
H47A C47 H47B 107.7 . . ?
C50 C48 C47 112.1(8) . . ?
C50 C48 H48A 109.2 . . ?
C47 C48 H48A 109.2 . . ?
C50 C48 H48B 109.2 . . ?
C47 C48 H48B 109.2 . . ?
H48A C48 H48B 107.9 . . ?
C50 C49 N6 124.4(8) . . ?
C50 C49 H49 117.8 . . ?
N6 C49 H49 117.8 . . ?
C49 C50 C51 118.5(9) . . ?
C49 C50 C48 120.2(8) . . ?
C51 C50 C48 121.3(9) . . ?
C50 C51 C52 117.3(9) . . ?
C50 C51 H51 121.4 . . ?
C52 C51 H51 121.4 . . ?
C53 C52 C51 120.3(9) . . ?
C53 C52 H52 119.9 . . ?
C51 C52 H52 119.9 . . ?
N6 C53 C52 123.0(9) . . ?
N6 C53 H53 118.5 . . ?
C52 C53 H53 118.5 . . ?
N7 C54 C55 120.8(9) . . ?
N7 C54 H54 119.6 . . ?
C55 C54 H54 119.6 . . ?
C56 C55 C54 119.7(8) . . ?
C56 C55 H55 120.2 . . ?
C54 C55 H55 120.2 . . ?
C55 C56 C57 120.7(9) . . ?
C55 C56 H56 119.7 . . ?
C57 C56 H56 119.7 . . ?
C56 C57 C58 117.5(8) . . ?
C56 C57 C59 120.5(8) . . ?
C58 C57 C59 121.9(7) . . ?
N7 C58 C57 121.7(8) . . ?
N7 C58 H58 119.2 . . ?
C57 C58 H58 119.2 . . ?
C57 C59 C60 115.2(7) . . ?
C57 C59 H59A 108.5 . . ?
C60 C59 H59A 108.5 . . ?
C57 C59 H59B 108.5 . . ?
C60 C59 H59B 108.5 . . ?
H59A C59 H59B 107.5 . . ?
C61 C60 C59 108.3(7) . . ?
C61 C60 H60A 110.0 . . ?
C59 C60 H60A 110.0 . . ?
C61 C60 H60B 110.0 . . ?
C59 C60 H60B 110.0 . . ?
H60A C60 H60B 108.4 . . ?
O10 C61 C60 106.9(6) . . ?
O10 C61 H61A 110.3 . . ?
C60 C61 H61A 110.3 . . ?
O10 C61 H61B 110.3 . . ?
C60 C61 H61B 110.3 . . ?
H61A C61 H61B 108.6 . . ?
O11 C62 O10 125.4(8) . . ?
O11 C62 C64 122.1(9) . . ?
O10 C62 C64 112.5(8) . . ?
N8 C63 C64 119.8(8) . . ?
N8 C63 H63 120.1 . . ?
C64 C63 H63 120.1 . . ?
C65 C64 C63 119.0(7) . . ?
C65 C64 C62 119.1(8) . . ?
C63 C64 C62 121.8(8) . . ?
C64 C65 C66 120.7(8) . . ?
C64 C65 H65 119.6 . . ?
C66 C65 H65 119.6 . . ?
C65 C66 C67 117.2(8) . . ?
C65 C66 C68 118.8(8) . . ?
C67 C66 C68 124.0(7) . . ?
N8 C67 C66 122.3(7) . . ?
N8 C67 H67 118.8 . . ?
C66 C67 H67 118.8 . . ?
O12 C68 O13 123.7(8) . . ?
O12 C68 C66 123.8(8) . . ?
O13 C68 C66 112.5(7) . . ?
O13 C69 C70 105.6(7) . . ?
O13 C69 H69A 110.6 . . ?
C70 C69 H69A 110.6 . . ?
O13 C69 H69B 110.6 . . ?
C70 C69 H69B 110.6 . . ?
H69A C69 H69B 108.8 . . ?
C71 C70 C69 114.3(7) . . ?
C71 C70 H70A 108.7 . . ?
C69 C70 H70A 108.7 . . ?
C71 C70 H70B 108.7 . . ?
C69 C70 H70B 108.7 . . ?
H70A C70 H70B 107.6 . . ?
C70 C71 C73 113.3(7) . . ?
C70 C71 H71A 108.9 . . ?
C73 C71 H71A 108.9 . . ?
C70 C71 H71B 108.9 . . ?
C73 C71 H71B 108.9 . . ?
H71A C71 H71B 107.7 . . ?
N9 C72 C73 122.6(8) . . ?
N9 C72 H72 118.7 . . ?
C73 C72 H72 118.7 . . ?
C72 C73 C74 118.3(7) . . ?
C72 C73 C71 120.6(8) . . ?
C74 C73 C71 121.2(8) . . ?
C73 C74 C75 118.2(8) . . ?
C73 C74 H74 120.9 . . ?
C75 C74 H74 120.9 . . ?
C76 C75 C74 119.7(8) . . ?
C76 C75 H75 120.2 . . ?
C74 C75 H75 120.2 . . ?
C75 C76 N9 122.2(8) . . ?
C75 C76 H76 118.9 . . ?
N9 C76 H76 118.9 . . ?
C78 C77 N10 120.0 . . ?
C78 C77 H77 120.0 . . ?
N10 C77 H77 120.0 . . ?
C77 C78 C3 120.0 . . ?
C77 C78 H78 120.0 . . ?
C3 C78 H78 120.0 . . ?
C95 C3 C78 120.0 . . ?
C95 C3 H3 120.0 . . ?
C78 C3 H3 120.0 . . ?
C3 C95 C80 120.0 . . ?
C3 C95 C2 100.0(10) . . ?
C80 C95 C2 139.9(10) . . ?
N10 C80 C95 120.0 . . ?
N10 C80 H80 120.0 . . ?
C95 C80 H80 120.0 . . ?
C80 N10 C77 120.0 . . ?
C80 N10 Pd03 119.8(5) . . ?
C77 N10 Pd03 120.2(5) . . ?
C1 C82 C83 120.8(9) . . ?
C1 C82 C03R 121.8(9) . . ?
C83 C82 C03R 117.4(9) . . ?
C84 C83 C82 116.7(9) . . ?
C84 C83 H83 121.6 . . ?
C82 C83 H83 121.6 . . ?
C85 C84 C83 119.7(8) . . ?
C85 C84 C86 119.7(8) . . ?
C83 C84 C86 120.6(8) . . ?
N11 C85 C84 122.9(8) . . ?
N11 C85 H85 118.6 . . ?
C84 C85 H85 118.6 . . ?
O17 C86 O16 125.1(9) . . ?
O17 C86 C84 121.6(8) . . ?
O16 C86 C84 113.3(8) . . ?
O16 C87 C88 104.2(9) . . ?
O16 C87 H87A 110.9 . . ?
C88 C87 H87A 110.9 . . ?
O16 C87 H87B 110.9 . . ?
C88 C87 H87B 110.9 . . ?
H87A C87 H87B 108.9 . . ?
C87 C88 C89 114.1(10) . . ?
C87 C88 H88A 108.7 . . ?
C89 C88 H88A 108.7 . . ?
C87 C88 H88B 108.7 . . ?
C89 C88 H88B 108.7 . . ?
H88A C88 H88B 107.6 . . ?
C91 C89 C88 111.1(10) . . ?
C91 C89 H89A 109.4 . . ?
C88 C89 H89A 109.4 . . ?
C91 C89 H89B 109.4 . . ?
C88 C89 H89B 109.4 . . ?
H89A C89 H89B 108.0 . . ?
N12 C90 C91 124.8(10) . . ?
N12 C90 H90 117.6 . . ?
C91 C90 H90 117.6 . . ?
C90 C91 C92 116.8(10) . . ?
C90 C91 C89 122.7(10) . . ?
C92 C91 C89 120.4(10) . . ?
C93 C92 C91 117.3(10) . . ?
C93 C92 H92 121.4 . . ?
C91 C92 H92 121.4 . . ?
C92 C93 C94 122.4(10) . . ?
C92 C93 H93 118.8 . . ?
C94 C93 H93 118.8 . . ?
N12 C94 C93 119.4(10) . . ?
N12 C94 H94 120.3 . . ?
C93 C94 H94 120.3 . . ?
O16A N2A O15A 120.8(7) . . ?
O16A N2A O17A 118.4(8) . . ?
O15A N2A O17A 120.8(7) . . ?
C2 C79 C96 110.1(11) . . ?
C2 C79 H79A 109.6 . . ?
C96 C79 H79A 109.6 . . ?
C2 C79 H79B 109.6 . . ?
C96 C79 H79B 109.6 . . ?
H79A C79 H79B 108.1 . . ?
O14 C96 C79 107.5(11) . . ?
O14 C96 H96A 110.2 . . ?
C79 C96 H96A 110.2 . . ?
O14 C96 H96B 110.2 . . ?
C79 C96 H96B 110.2 . . ?
H96A C96 H96B 108.5 . . ?
O15 C03R O14 124.1(11) . . ?
O15 C03R C82 122.6(11) . . ?
O14 C03R C82 113.2(10) . . ?
O2B Cl1B O1B 133(2) . . ?
O2B Cl1B O3B 111.4(16) . . ?
O1B Cl1B O3B 102.9(9) . . ?
O2B Cl1B O4B 109.5(18) . . ?
O1B Cl1B O4B 95.1(16) . . ?
O3B Cl1B O4B 99.5(16) . . ?
O3C Cl1C O1C 125.0(15) . . ?
O3C Cl1C O2C 120.4(17) . . ?
O1C Cl1C O2C 114.0(16) . . ?
O3C Cl1C O4C 99.8(14) . . ?
O1C Cl1C O4C 76.9(14) . . ?
O2C Cl1C O4C 100.7(15) . . ?
C17 C18 C19 119.0(15) . . ?
C17 C18 C9 125.0(14) . . ?
C19 C18 C9 115.9(13) . . ?
O19A Cl1A O21A 113.8(9) . . ?
O19A Cl1A O18A 126.6(11) . . ?
O21A Cl1A O18A 110.7(9) . . ?
O19A Cl1A O20A 101.0(7) . . ?
O21A Cl1A O20A 101.8(6) . . ?
O18A Cl1A O20A 97.2(7) . . ?
O1D Cl1D O3D 111.3(8) . . ?
O1D Cl1D O2D 109.8(8) . . ?
O3D Cl1D O2D 108.3(8) . . ?
O1D Cl1D O4D 109.1(8) . . ?
O3D Cl1D O4D 109.3(8) . . ?
O2D Cl1D O4D 109.0(8) . . ?
O3E Cl1E O2E 110.1(9) . . ?
O3E Cl1E O4E 110.7(9) . . ?
O2E Cl1E O4E 108.6(8) . . ?
O3E Cl1E O1E 110.2(8) . . ?
O2E Cl1E O1E 107.9(8) . . ?
O4E Cl1E O1E 109.2(8) . . ?
C8 N13 C10 124.7(17) . . ?
C8 N13 C11 118.7(15) . . ?
C10 N13 C11 116.5(13) . . ?
N13 C10 H10A 109.5 . . ?
N13 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
N13 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N13 C11 H11A 109.5 . . ?
N13 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
N13 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O13A C8 N13 129.4(18) . . ?
O13A C8 H8 115.3 . . ?
N13 C8 H8 115.3 . . ?
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
N1 C5 1.321(16) . ?
N1 C12 1.358(16) . ?
N1 Pd03 2.002(10) . ?
C1 N11 1.344(11) . ?
C1 C82 1.368(12) . ?
C1 H1 0.9500 . ?
Pd01 N11 2.030(7) . ?
Pd01 N5 2.042(7) . ?
Pd01 N2 2.048(7) . ?
Pd01 N8 2.058(6) . ?
N2 C17 1.284(12) . ?
N2 C21 1.321(10) . ?
O2 C9 1.357(16) . ?
O2 C16 1.517(17) . ?
C2 C95 1.408(12) . ?
C2 C79 1.409(14) . ?
C2 H2A 0.9900 . ?
C2 H2AB 0.9900 . ?
Cl2 O11A 1.376(9) . ?
Cl2 O9A 1.381(9) . ?
Cl2 O12A 1.393(9) . ?
Cl2 O10A 1.402(8) . ?
Pd02 N6 2.019(7) . ?
Pd02 N9 2.027(7) . ?
Pd02 N12 2.029(8) . ?
Pd02 N3 2.041(8) . ?
N3 C30 1.332(12) . ?
N3 C26 1.335(13) . ?
O3 C9 1.173(15) . ?
Cl3 O7A 1.388(10) . ?
Cl3 O5A 1.394(11) . ?
Cl3 O6A 1.453(10) . ?
Cl3 O8A 1.468(13) . ?
Pd03 N10 1.961(6) . ?
Pd03 N7 2.011(8) . ?
Pd03 N4 2.020(8) . ?
N4 C31 1.324(11) . ?
N4 C35 1.357(11) . ?
O4 C22 1.186(11) . ?
N5 C44 1.351(10) . ?
N5 C40 1.354(10) . ?
C5 C15 1.464(19) . ?
C5 H5 0.9500 . ?
O5 C22 1.310(11) . ?
O5 C23 1.465(11) . ?
C6 C7 1.35(2) . ?
C6 C16 1.47(2) . ?
C6 H6A 0.9900 . ?
C6 H6AB 0.9900 . ?
O6 C39 1.319(10) . ?
O6 C38 1.447(10) . ?
N6 C53 1.349(11) . ?
N6 C49 1.373(11) . ?
N7 C54 1.326(11) . ?
N7 C58 1.353(11) . ?
O7 C39 1.191(10) . ?
C7 C15 1.39(2) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
O8 C45 1.167(11) . ?
N8 C67 1.329(10) . ?
N8 C63 1.331(9) . ?
N9 C72 1.328(10) . ?
N9 C76 1.360(11) . ?
C9 C18 1.52(2) . ?
O9 C45 1.350(11) . ?
O9 C46 1.463(10) . ?
O10 C62 1.313(11) . ?
O10 C61 1.454(9) . ?
O11 C62 1.195(10) . ?
N11 C85 1.335(10) . ?
C12 C13 1.323(19) . ?
C12 H12 0.9500 . ?
O12 C68 1.180(10) . ?
N12 C90 1.309(12) . ?
N12 C94 1.353(12) . ?
O13 C68 1.326(9) . ?
O13 C69 1.452(10) . ?
C13 C14 1.29(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.37(2) . ?
C14 H14 0.9500 . ?
O14 C03R 1.292(13) . ?
O14 C96 1.454(14) . ?
O15 C03R 1.185(13) . ?
O16 C86 1.269(11) . ?
O16 C87 1.509(12) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
O17 C86 1.190(11) . ?
C17 C18 1.364(19) . ?
C17 H17 0.9500 . ?
C19 C18 1.38(2) . ?
C19 C20 1.387(14) . ?
C19 H19 0.9500 . ?
C20 C21 1.346(12) . ?
C20 C22 1.491(12) . ?
C21 H21 0.9500 . ?
C23 C24 1.493(14) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.555(16) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C27 1.545(17) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.344(14) . ?
C26 H26 0.9500 . ?
C27 C28 1.382(15) . ?
C28 C29 1.369(16) . ?
C28 H28 0.9500 . ?
C29 C30 1.357(14) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C32 1.386(14) . ?
C31 H31 0.9500 . ?
C32 C33 1.397(14) . ?
C32 H32 0.9500 . ?
C33 C34 1.419(13) . ?
C33 H33 0.9500 . ?
C34 C35 1.373(13) . ?
C34 C36 1.530(13) . ?
C35 H35 0.9500 . ?
C36 C37 1.519(12) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.492(12) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C41 1.497(13) . ?
C40 C41 1.384(12) . ?
C40 H40 0.9500 . ?
C41 C42 1.378(12) . ?
C42 C43 1.397(12) . ?
C42 H42 0.9500 . ?
C43 C44 1.357(12) . ?
C43 C45 1.512(12) . ?
C44 H44 0.9500 . ?
C46 C47 1.474(12) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C48 1.518(12) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 C50 1.511(13) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 C50 1.372(13) . ?
C49 H49 0.9500 . ?
C50 C51 1.398(12) . ?
C51 C52 1.423(14) . ?
C51 H51 0.9500 . ?
C52 C53 1.362(13) . ?
C52 H52 0.9500 . ?
C53 H53 0.9500 . ?
C54 C55 1.390(13) . ?
C54 H54 0.9500 . ?
C55 C56 1.359(13) . ?
C55 H55 0.9500 . ?
C56 C57 1.367(11) . ?
C56 H56 0.9500 . ?
C57 C58 1.399(12) . ?
C57 C59 1.508(12) . ?
C58 H58 0.9500 . ?
C59 C60 1.532(11) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 C61 1.510(12) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 C64 1.509(11) . ?
C63 C64 1.408(11) . ?
C63 H63 0.9500 . ?
C64 C65 1.363(12) . ?
C65 C66 1.384(11) . ?
C65 H65 0.9500 . ?
C66 C67 1.385(11) . ?
C66 C68 1.493(12) . ?
C67 H67 0.9500 . ?
C69 C70 1.538(11) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C70 C71 1.502(11) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C71 C73 1.520(11) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C72 C73 1.385(12) . ?
C72 H72 0.9500 . ?
C73 C74 1.400(12) . ?
C74 C75 1.406(12) . ?
C74 H74 0.9500 . ?
C75 C76 1.346(12) . ?
C75 H75 0.9500 . ?
C76 H76 0.9500 . ?
C77 C78 1.3900 . ?
C77 N10 1.3900 . ?
C77 H77 0.9500 . ?
C78 C3 1.3900 . ?
C78 H78 0.9500 . ?
C3 C95 1.3900 . ?
C3 H3 0.9500 . ?
C95 C80 1.3900 . ?
C80 N10 1.3900 . ?
C80 H80 0.9500 . ?
C82 C83 1.398(13) . ?
C82 C03R 1.514(15) . ?
C83 C84 1.392(12) . ?
C83 H83 0.9500 . ?
C84 C85 1.358(12) . ?
C84 C86 1.502(13) . ?
C85 H85 0.9500 . ?
C87 C88 1.532(15) . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C88 C89 1.588(17) . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
C89 C91 1.502(15) . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C90 C91 1.339(14) . ?
C90 H90 0.9500 . ?
C91 C92 1.444(15) . ?
C92 C93 1.340(14) . ?
C92 H92 0.9500 . ?
C93 C94 1.365(14) . ?
C93 H93 0.9500 . ?
C94 H94 0.9500 . ?
N2A O16A 1.242(9) . ?
N2A O15A 1.251(9) . ?
N2A O17A 1.254(9) . ?
C79 C96 1.585(14) . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C96 H96A 0.9900 . ?
C96 H96B 0.9900 . ?
Cl1B O2B 1.37(3) . ?
Cl1B O1B 1.434(10) . ?
Cl1B O3B 1.471(10) . ?
Cl1B O4B 1.58(3) . ?
Cl1C O3C 1.277(17) . ?
Cl1C O1C 1.338(18) . ?
Cl1C O2C 1.36(2) . ?
Cl1C O4C 1.67(3) . ?
Cl1A O19A 1.359(12) . ?
Cl1A O21A 1.397(9) . ?
Cl1A O18A 1.424(13) . ?
Cl1A O20A 1.587(10) . ?
Cl1D O1D 1.401(8) . ?
Cl1D O3D 1.422(8) . ?
Cl1D O2D 1.428(8) . ?
Cl1D O4D 1.431(9) . ?
Cl1E O3E 1.405(9) . ?
Cl1E O2E 1.423(9) . ?
Cl1E O4E 1.423(9) . ?
Cl1E O1E 1.428(9) . ?
N13 C8 1.313(16) . ?
N13 C10 1.386(18) . ?
N13 C11 1.58(2) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C8 O13A 1.152(16) . ?
C8 H8 0.9500 . ?
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
C12 N1 C5 C15 4(2) . . . . ?
Pd03 N1 C5 C15 -179.9(12) . . . . ?
C16 C6 C7 C15 -173(2) . . . . ?
C16 O2 C9 O3 -7(3) . . . . ?
C16 O2 C9 C18 173.1(18) . . . . ?
C82 C1 N11 C85 -0.7(12) . . . . ?
C82 C1 N11 Pd01 -179.1(7) . . . . ?
C5 N1 C12 C13 -3(3) . . . . ?
Pd03 N1 C12 C13 -178.7(14) . . . . ?
N1 C12 C13 C14 2(3) . . . . ?
C12 C13 C14 C15 -4(4) . . . . ?
C13 C14 C15 C7 175(2) . . . . ?
C13 C14 C15 C5 6(3) . . . . ?
C6 C7 C15 C14 -177(2) . . . . ?
C6 C7 C15 C5 -8(4) . . . . ?
N1 C5 C15 C14 -5(3) . . . . ?
N1 C5 C15 C7 -176.1(18) . . . . ?
C7 C6 C16 O2 -174(2) . . . . ?
C9 O2 C16 C6 -177.8(19) . . . . ?
C21 N2 C17 C18 -3(2) . . . . ?
Pd01 N2 C17 C18 -179.4(16) . . . . ?
C18 C19 C20 C21 -2(2) . . . . ?
C18 C19 C20 C22 176.6(16) . . . . ?
C17 N2 C21 C20 3.9(16) . . . . ?
Pd01 N2 C21 C20 -179.7(8) . . . . ?
C19 C20 C21 N2 -1.2(16) . . . . ?
C22 C20 C21 N2 -179.8(9) . . . . ?
C23 O5 C22 O4 -2.0(17) . . . . ?
C23 O5 C22 C20 177.0(9) . . . . ?
C21 C20 C22 O4 -10.4(17) . . . . ?
C19 C20 C22 O4 171.0(12) . . . . ?
C21 C20 C22 O5 170.6(10) . . . . ?
C19 C20 C22 O5 -8.1(15) . . . . ?
C22 O5 C23 C24 142.5(10) . . . . ?
O5 C23 C24 C25 -71.9(13) . . . . ?
C23 C24 C25 C27 -68.1(12) . . . . ?
C30 N3 C26 C27 0.5(16) . . . . ?
Pd02 N3 C26 C27 -179.5(8) . . . . ?
N3 C26 C27 C28 -0.1(18) . . . . ?
N3 C26 C27 C25 -179.2(11) . . . . ?
C24 C25 C27 C26 98.0(12) . . . . ?
C24 C25 C27 C28 -81.1(13) . . . . ?
C26 C27 C28 C29 -0.1(18) . . . . ?
C25 C27 C28 C29 179.0(11) . . . . ?
C27 C28 C29 C30 -0.1(18) . . . . ?
C26 N3 C30 C29 -0.7(16) . . . . ?
Pd02 N3 C30 C29 179.3(8) . . . . ?
C28 C29 C30 N3 0.5(18) . . . . ?
C35 N4 C31 C32 0.2(14) . . . . ?
Pd03 N4 C31 C32 177.4(7) . . . . ?
N4 C31 C32 C33 0.3(16) . . . . ?
C31 C32 C33 C34 0.0(15) . . . . ?
C32 C33 C34 C35 -0.7(15) . . . . ?
C32 C33 C34 C36 179.0(9) . . . . ?
C31 N4 C35 C34 -1.0(14) . . . . ?
Pd03 N4 C35 C34 -178.3(7) . . . . ?
C33 C34 C35 N4 1.3(15) . . . . ?
C36 C34 C35 N4 -178.4(9) . . . . ?
C35 C34 C36 C37 -5.5(14) . . . . ?
C33 C34 C36 C37 174.8(9) . . . . ?
C34 C36 C37 C38 -174.7(9) . . . . ?
C39 O6 C38 C37 -175.6(8) . . . . ?
C36 C37 C38 O6 172.6(8) . . . . ?
C38 O6 C39 O7 2.0(15) . . . . ?
C38 O6 C39 C41 -179.5(8) . . . . ?
C44 N5 C40 C41 -2.3(12) . . . . ?
Pd01 N5 C40 C41 -176.3(6) . . . . ?
N5 C40 C41 C42 -0.8(14) . . . . ?
N5 C40 C41 C39 177.6(8) . . . . ?
O7 C39 C41 C42 -3.5(16) . . . . ?
O6 C39 C41 C42 178.0(9) . . . . ?
O7 C39 C41 C40 178.0(10) . . . . ?
O6 C39 C41 C40 -0.5(14) . . . . ?
C40 C41 C42 C43 4.2(14) . . . . ?
C39 C41 C42 C43 -174.3(9) . . . . ?
C41 C42 C43 C44 -4.7(14) . . . . ?
C41 C42 C43 C45 178.5(9) . . . . ?
C40 N5 C44 C43 1.8(13) . . . . ?
Pd01 N5 C44 C43 176.0(7) . . . . ?
C42 C43 C44 N5 1.7(14) . . . . ?
C45 C43 C44 N5 178.3(8) . . . . ?
C46 O9 C45 O8 -5.9(14) . . . . ?
C46 O9 C45 C43 175.7(7) . . . . ?
C44 C43 C45 O8 -161.3(10) . . . . ?
C42 C43 C45 O8 15.4(15) . . . . ?
C44 C43 C45 O9 17.1(13) . . . . ?
C42 C43 C45 O9 -166.2(8) . . . . ?
C45 O9 C46 C47 -179.4(8) . . . . ?
O9 C46 C47 C48 66.6(10) . . . . ?
C46 C47 C48 C50 174.3(8) . . . . ?
C53 N6 C49 C50 -0.3(13) . . . . ?
Pd02 N6 C49 C50 175.9(7) . . . . ?
N6 C49 C50 C51 0.8(14) . . . . ?
N6 C49 C50 C48 179.1(8) . . . . ?
C47 C48 C50 C49 108.9(10) . . . . ?
C47 C48 C50 C51 -72.9(12) . . . . ?
C49 C50 C51 C52 -0.4(14) . . . . ?
C48 C50 C51 C52 -178.6(9) . . . . ?
C50 C51 C52 C53 -0.6(15) . . . . ?
C49 N6 C53 C52 -0.7(13) . . . . ?
Pd02 N6 C53 C52 -176.9(7) . . . . ?
C51 C52 C53 N6 1.2(15) . . . . ?
C58 N7 C54 C55 0.3(13) . . . . ?
Pd03 N7 C54 C55 -174.8(6) . . . . ?
N7 C54 C55 C56 1.0(13) . . . . ?
C54 C55 C56 C57 -1.7(13) . . . . ?
C55 C56 C57 C58 1.2(13) . . . . ?
C55 C56 C57 C59 179.1(8) . . . . ?
C54 N7 C58 C57 -0.8(13) . . . . ?
Pd03 N7 C58 C57 174.1(6) . . . . ?
C56 C57 C58 N7 0.1(13) . . . . ?
C59 C57 C58 N7 -177.8(8) . . . . ?
C56 C57 C59 C60 -169.4(8) . . . . ?
C58 C57 C59 C60 8.4(13) . . . . ?
C57 C59 C60 C61 176.7(8) . . . . ?
C62 O10 C61 C60 -178.4(8) . . . . ?
C59 C60 C61 O10 -177.9(7) . . . . ?
C61 O10 C62 O11 2.0(15) . . . . ?
C61 O10 C62 C64 -175.3(7) . . . . ?
C67 N8 C63 C64 -1.0(12) . . . . ?
Pd01 N8 C63 C64 174.7(6) . . . . ?
N8 C63 C64 C65 -0.3(13) . . . . ?
N8 C63 C64 C62 176.4(8) . . . . ?
O11 C62 C64 C65 6.8(15) . . . . ?
O10 C62 C64 C65 -175.8(8) . . . . ?
O11 C62 C64 C63 -170.0(10) . . . . ?
O10 C62 C64 C63 7.4(13) . . . . ?
C63 C64 C65 C66 0.2(14) . . . . ?
C62 C64 C65 C66 -176.7(8) . . . . ?
C64 C65 C66 C67 1.2(13) . . . . ?
C64 C65 C66 C68 -177.0(8) . . . . ?
C63 N8 C67 C66 2.6(12) . . . . ?
Pd01 N8 C67 C66 -173.2(6) . . . . ?
C65 C66 C67 N8 -2.6(12) . . . . ?
C68 C66 C67 N8 175.5(8) . . . . ?
C69 O13 C68 O12 -7.0(14) . . . . ?
C69 O13 C68 C66 173.7(7) . . . . ?
C65 C66 C68 O12 -2.0(15) . . . . ?
C67 C66 C68 O12 179.9(9) . . . . ?
C65 C66 C68 O13 177.3(8) . . . . ?
C67 C66 C68 O13 -0.8(13) . . . . ?
C68 O13 C69 C70 179.5(7) . . . . ?
O13 C69 C70 C71 -72.1(10) . . . . ?
C69 C70 C71 C73 -172.2(8) . . . . ?
C76 N9 C72 C73 3.7(13) . . . . ?
Pd02 N9 C72 C73 -177.0(6) . . . . ?
N9 C72 C73 C74 -2.9(13) . . . . ?
N9 C72 C73 C71 177.6(8) . . . . ?
C70 C71 C73 C72 -118.4(9) . . . . ?
C70 C71 C73 C74 62.1(12) . . . . ?
C72 C73 C74 C75 0.9(13) . . . . ?
C71 C73 C74 C75 -179.6(8) . . . . ?
C73 C74 C75 C76 0.1(14) . . . . ?
C74 C75 C76 N9 0.7(14) . . . . ?
C72 N9 C76 C75 -2.5(13) . . . . ?
Pd02 N9 C76 C75 178.1(7) . . . . ?
N10 C77 C78 C3 0.0 . . . . ?
C77 C78 C3 C95 0.0 . . . . ?
C78 C3 C95 C80 0.0 . . . . ?
C78 C3 C95 C2 177.8(11) . . . . ?
C79 C2 C95 C3 172.3(13) . . . . ?
C79 C2 C95 C80 -11(2) . . . . ?
C3 C95 C80 N10 0.0 . . . . ?
C2 C95 C80 N10 -176.7(16) . . . . ?
C95 C80 N10 C77 0.0 . . . . ?
C95 C80 N10 Pd03 -179.4(5) . . . . ?
C78 C77 N10 C80 0.0 . . . . ?
C78 C77 N10 Pd03 179.4(5) . . . . ?
N11 C1 C82 C83 0.5(14) . . . . ?
N11 C1 C82 C03R -178.8(10) . . . . ?
C1 C82 C83 C84 0.8(14) . . . . ?
C03R C82 C83 C84 -179.8(10) . . . . ?
C82 C83 C84 C85 -2.1(13) . . . . ?
C82 C83 C84 C86 178.9(8) . . . . ?
C1 N11 C85 C84 -0.7(12) . . . . ?
Pd01 N11 C85 C84 177.8(6) . . . . ?
C83 C84 C85 N11 2.1(13) . . . . ?
C86 C84 C85 N11 -178.9(8) . . . . ?
C87 O16 C86 O17 3.2(16) . . . . ?
C87 O16 C86 C84 -177.2(9) . . . . ?
C85 C84 C86 O17 13.7(14) . . . . ?
C83 C84 C86 O17 -167.2(9) . . . . ?
C85 C84 C86 O16 -165.9(8) . . . . ?
C83 C84 C86 O16 13.1(13) . . . . ?
C86 O16 C87 C88 -142.8(10) . . . . ?
O16 C87 C88 C89 67.2(12) . . . . ?
C87 C88 C89 C91 70.8(12) . . . . ?
C94 N12 C90 C91 -2.8(15) . . . . ?
Pd02 N12 C90 C91 177.7(8) . . . . ?
N12 C90 C91 C92 2.9(16) . . . . ?
N12 C90 C91 C89 -178.7(10) . . . . ?
C88 C89 C91 C90 -109.0(12) . . . . ?
C88 C89 C91 C92 69.4(13) . . . . ?
C90 C91 C92 C93 -0.5(15) . . . . ?
C89 C91 C92 C93 -179.0(10) . . . . ?
C91 C92 C93 C94 -1.7(16) . . . . ?
C90 N12 C94 C93 0.4(14) . . . . ?
Pd02 N12 C94 C93 179.9(7) . . . . ?
C92 C93 C94 N12 1.9(16) . . . . ?
C95 C2 C79 C96 -169.0(13) . . . . ?
C03R O14 C96 C79 162.9(14) . . . . ?
C2 C79 C96 O14 -170.3(15) . . . . ?
C96 O14 C03R O15 9(2) . . . . ?
C96 O14 C03R C82 -169.9(13) . . . . ?
C1 C82 C03R O15 -178.6(14) . . . . ?
C83 C82 C03R O15 2(2) . . . . ?
C1 C82 C03R O14 0.2(18) . . . . ?
C83 C82 C03R O14 -179.2(11) . . . . ?
N2 C17 C18 C19 0(3) . . . . ?
N2 C17 C18 C9 -176.7(19) . . . . ?
C20 C19 C18 C17 3(3) . . . . ?
C20 C19 C18 C9 179.6(17) . . . . ?
O3 C9 C18 C17 -175(2) . . . . ?
O2 C9 C18 C17 5(3) . . . . ?
O3 C9 C18 C19 9(4) . . . . ?
O2 C9 C18 C19 -171.7(19) . . . . ?
C10 N13 C8 O13A -5(3) . . . . ?
C11 N13 C8 O13A 172.4(16) . . . . ?
