#------------------------------------------------------------------------------
#$Date: 2023-11-06 09:05:46 +0100 (Mon 06 de Nov de 2023) $
#$Revision: 287402 $
#$URL: svn://www.crystallography.net/cod/cif/7/06/27/7062746.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_7062746
loop_
_publ_author_name
'Bakaev, I. V.'
'Romashev, N. F.'
'Komlyagina, V. I.'
'Samsonenko, D. G.'
'Gushchin, A. L.'
_publ_section_title
;
 Mono(arylhydrazino)acenaphthenones as a platform for the design of NIR
 chromophores based on Pd(ii)-BIAN complexes
;
_journal_issue                   40
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              18825
_journal_page_last               18834
_journal_paper_doi               10.1039/D3NJ03832G
_journal_volume                  47
_journal_year                    2023
_chemical_formula_sum            'C55.5 H52 Cl F3 N4 O4 Pd S'
_chemical_formula_weight         1069.92
_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
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2023-08-16 deposited with the CCDC.	2023-09-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.3940(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.8571(4)
_cell_length_b                   13.4598(3)
_cell_length_c                   23.7954(5)
_cell_measurement_reflns_used    9745
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.67
_cell_measurement_theta_min      2.33
_cell_volume                     5229.5(2)
_computing_cell_refinement       'SAINT (Bruker-AXS, 2016)'
_computing_data_collection       'APEX3 (Bruker-AXS, 2016)'
_computing_data_reduction        'SAINT (Bruker-AXS, 2016)'
_computing_molecular_graphics    'ShelXle (Hübschle, 2011)'
_computing_publication_material  'CIFTAB (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT-2018 (Sheldrick, 2015)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 PIXEL
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON III area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture diffractometer'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'Incoatec HELIOS multilayer mirrors'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0651
_diffrn_reflns_av_unetI/netI     0.0475
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            54753
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.683
_diffrn_reflns_theta_min         2.019
_diffrn_source                   'Incoatec IuS3.0 microfocus X-ray tube'
_exptl_absorpt_coefficient_mu    0.505
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6969
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.359
_exptl_crystal_description       plate
_exptl_crystal_F_000             2204
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.503
_refine_diff_density_min         -1.057
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     795
_refine_ls_number_reflns         9921
_refine_ls_number_restraints     1002
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0954
_refine_ls_R_factor_gt           0.0713
_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)+(0.1425P)²+5.3464P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2100
_refine_ls_wR_factor_ref         0.2302
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7283
_reflns_number_total             9921
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3nj03832g2.cif
_cod_data_source_block           nk48
_cod_depositor_comments
'Adding full bibliography for 7062743--7062746.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7062746
_shelx_shelxl_version_number     2019/3
_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   0.906
_shelx_estimated_absorpt_t_max   0.980
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.69027(2) 0.66826(3) 0.17439(2) 0.03801(17) Uani 1 1 d . . . . .
N11 N 0.8025(3) 0.6200(3) 0.22001(18) 0.0417(10) Uani 1 1 d . . . . .
N12 N 0.7185(3) 0.7814(3) 0.23690(18) 0.0414(10) Uani 1 1 d . . . . .
C101 C 0.8337(3) 0.6734(4) 0.2645(2) 0.0440(12) Uani 1 1 d . . . . .
C102 C 0.7858(4) 0.7611(4) 0.2748(2) 0.0438(12) Uani 1 1 d . . . . .
C103 C 0.8291(4) 0.8028(5) 0.3313(2) 0.0494(13) Uani 1 1 d . . . . .
C104 C 0.8999(4) 0.7431(5) 0.3506(2) 0.0513(14) Uani 1 1 d . . . . .
C105 C 0.9068(4) 0.6654(4) 0.3127(3) 0.0489(13) Uani 1 1 d . . . . .
C106 C 0.9728(4) 0.6004(5) 0.3269(3) 0.0551(14) Uani 1 1 d . . . . .
H106 H 0.978386 0.547153 0.301913 0.066 Uiso 1 1 calc R U . . .
C107 C 1.0312(4) 0.6169(7) 0.3799(3) 0.074(2) Uani 1 1 d . . . . .
H107 H 1.077430 0.574188 0.390068 0.088 Uiso 1 1 calc R U . . .
C108 C 1.0242(5) 0.6908(6) 0.4169(3) 0.073(2) Uani 1 1 d . . . . .
H108 H 1.064757 0.697514 0.452396 0.087 Uiso 1 1 calc R U . . .
C109 C 0.9581(4) 0.7583(5) 0.4040(2) 0.0603(17) Uani 1 1 d . . . . .
C110 C 0.9414(5) 0.8382(6) 0.4377(3) 0.073(2) Uani 1 1 d . . . . .
H110 H 0.978994 0.852336 0.473744 0.087 Uiso 1 1 calc R U . . .
C111 C 0.8731(5) 0.8957(6) 0.4202(3) 0.071(2) Uani 1 1 d . . . . .
H111 H 0.864171 0.947747 0.444937 0.086 Uiso 1 1 calc R U . . .
C112 C 0.8137(4) 0.8805(5) 0.3656(2) 0.0593(16) Uani 1 1 d . . . . .
H112 H 0.766673 0.921550 0.353674 0.071 Uiso 1 1 calc R U . . .
C113 C 0.8416(3) 0.5296(4) 0.2101(2) 0.0429(12) Uani 1 1 d . . . . .
C114 C 0.8897(4) 0.5295(5) 0.1705(2) 0.0561(15) Uani 1 1 d . U . . .
C115 C 0.9286(5) 0.4406(6) 0.1636(3) 0.075(2) Uani 1 1 d . . . . .
H115 H 0.963458 0.438429 0.137752 0.090 Uiso 1 1 calc R U . . .
C116 C 0.9180(5) 0.3569(6) 0.1928(4) 0.077(2) Uani 1 1 d . . . . .
H116 H 0.945427 0.297400 0.187333 0.093 Uiso 1 1 calc R U . . .
C117 C 0.8672(5) 0.3580(5) 0.2308(3) 0.073(2) Uani 1 1 d . . . . .
H117 H 0.859795 0.298844 0.250719 0.087 Uiso 1 1 calc R U . . .
C118 C 0.8271(4) 0.4447(4) 0.2401(3) 0.0587(15) Uani 1 1 d . U . . .
C119 C 0.7698(6) 0.4452(6) 0.2800(4) 0.094(2) Uani 1 1 d . U . . .
H119 H 0.749807 0.514311 0.283632 0.113 Uiso 1 1 calc R U . . .
C120 C 0.6984(6) 0.3769(8) 0.2594(4) 0.100(3) Uani 1 1 d . U . . .
H12A H 0.655434 0.393537 0.278968 0.150 Uiso 1 1 calc R U . . .
H12B H 0.716110 0.308117 0.268322 0.150 Uiso 1 1 calc R U . . .
H12C H 0.677033 0.384410 0.217375 0.150 Uiso 1 1 calc R U . . .
C121 C 0.8196(8) 0.4058(10) 0.3421(5) 0.141(4) Uani 1 1 d . U . . .
H12D H 0.783217 0.403731 0.368494 0.211 Uiso 1 1 calc R U . . .
H12E H 0.865556 0.450543 0.357900 0.211 Uiso 1 1 calc R U . . .
H12F H 0.840419 0.338878 0.338110 0.211 Uiso 1 1 calc DR U . . .
C122 C 0.8995(5) 0.6228(6) 0.1377(3) 0.0773(18) Uani 1 1 d . U . . .
H122 H 0.851096 0.665592 0.137961 0.093 Uiso 1 1 calc R U . . .
C123 C 0.8959(6) 0.6016(7) 0.0731(3) 0.097(2) Uani 1 1 d . U . . .
H12G H 0.886461 0.663890 0.051103 0.146 Uiso 1 1 calc R U . . .
H12H H 0.851064 0.555230 0.057336 0.146 Uiso 1 1 calc R U . . .
H12I H 0.947848 0.572310 0.069993 0.146 Uiso 1 1 calc R U . . .
C124 C 0.9722(7) 0.6807(7) 0.1660(4) 0.113(3) Uani 1 1 d . U . . .
H12J H 0.976044 0.739538 0.142534 0.170 Uiso 1 1 calc R U . . .
H12K H 1.021334 0.639723 0.169735 0.170 Uiso 1 1 calc R U . . .
H12L H 0.967915 0.701507 0.204578 0.170 Uiso 1 1 calc R U . . .
C125 C 0.6729(4) 0.8640(4) 0.2518(2) 0.0439(12) Uani 1 1 d . . . . .
C126 C 0.6964(4) 0.9613(4) 0.2413(2) 0.0486(13) Uani 1 1 d . . . . .
C127 C 0.6571(5) 1.0372(4) 0.2641(3) 0.0677(19) Uani 1 1 d . . . . .
H127 H 0.671133 1.104436 0.259117 0.081 Uiso 1 1 calc R U . . .
C128 C 0.5976(5) 1.0157(5) 0.2941(3) 0.077(2) Uani 1 1 d . . . . .
H128 H 0.573228 1.068429 0.310458 0.092 Uiso 1 1 calc R U . . .
C129 C 0.5746(4) 0.9224(5) 0.3001(3) 0.0640(17) Uani 1 1 d . . . . .
H129 H 0.532182 0.910444 0.319106 0.077 Uiso 1 1 calc R U . . .
C130 C 0.6109(4) 0.8418(4) 0.2793(2) 0.0518(14) Uani 1 1 d . . . . .
C131 C 0.5867(4) 0.7355(4) 0.2899(3) 0.0576(15) Uani 1 1 d . . . . .
H131 H 0.593763 0.694220 0.256579 0.069 Uiso 1 1 calc R U . . .
C132 C 0.6416(5) 0.6920(5) 0.3448(3) 0.072(2) Uani 1 1 d . . . . .
H13A H 0.625790 0.622923 0.349148 0.107 Uiso 1 1 calc R U . . .
H13B H 0.635807 0.730755 0.378398 0.107 Uiso 1 1 calc R U . . .
H13C H 0.698714 0.694256 0.342215 0.107 Uiso 1 1 calc R U . . .
C133 C 0.4982(5) 0.7248(6) 0.2932(4) 0.082(2) Uani 1 1 d . . . . .
H13D H 0.486212 0.654611 0.298380 0.123 Uiso 1 1 calc R U . . .
H13E H 0.461718 0.749560 0.257240 0.123 Uiso 1 1 calc R U . . .
H13F H 0.489582 0.763286 0.326157 0.123 Uiso 1 1 calc R U . . .
C134 C 0.7583(4) 0.9851(4) 0.2071(3) 0.0570(15) Uani 1 1 d . . . . .
H134 H 0.755237 0.931343 0.177620 0.068 Uiso 1 1 calc R U . . .
C135 C 0.7409(5) 1.0844(5) 0.1742(4) 0.082(2) Uani 1 1 d . . . . .
H13G H 0.774101 1.088853 0.145851 0.122 Uiso 1 1 calc R U . . .
H13H H 0.754852 1.139555 0.201843 0.122 Uiso 1 1 calc R U . . .
H13I H 0.682735 1.088120 0.154102 0.122 Uiso 1 1 calc R U . . .
C136 C 0.8463(5) 0.9899(7) 0.2433(4) 0.086(2) Uani 1 1 d . . . . .
H13J H 0.882295 1.009393 0.218609 0.129 Uiso 1 1 calc R U . . .
H13K H 0.862833 0.924568 0.260377 0.129 Uiso 1 1 calc R U . . .
H13L H 0.850455 1.038998 0.274364 0.129 Uiso 1 1 calc R U . . .
O2 O 0.6857(2) 0.5426(3) 0.12968(15) 0.0460(9) Uani 1 1 d . . . . .
N21 N 0.5203(3) 0.6404(3) 0.10544(17) 0.0384(9) Uani 1 1 d . . . . .
N22 N 0.5752(3) 0.7031(3) 0.13180(18) 0.0409(10) Uani 1 1 d . . . . .
C201 C 0.6177(3) 0.5024(3) 0.1065(2) 0.0384(11) Uani 1 1 d . . . . .
C202 C 0.5374(3) 0.5463(3) 0.0973(2) 0.0380(11) Uani 1 1 d . . . . .
C203 C 0.4777(3) 0.4722(4) 0.0673(2) 0.0402(12) Uani 1 1 d . . . . .
C204 C 0.5227(3) 0.3873(4) 0.0600(2) 0.0400(12) Uani 1 1 d . . . . .
C205 C 0.6069(4) 0.4016(4) 0.0825(2) 0.0440(12) Uani 1 1 d . . . . .
C206 C 0.6617(4) 0.3265(4) 0.0790(3) 0.0506(14) Uani 1 1 d . . . . .
H206 H 0.718987 0.334159 0.094772 0.061 Uiso 1 1 calc R U . . .
C207 C 0.6282(4) 0.2374(4) 0.0507(3) 0.0567(16) Uani 1 1 d . . . . .
H207 H 0.664220 0.185059 0.046677 0.068 Uiso 1 1 calc R U . . .
C208 C 0.5460(4) 0.2247(4) 0.0292(2) 0.0543(15) Uani 1 1 d . . . . .
H208 H 0.526421 0.163329 0.011218 0.065 Uiso 1 1 calc R U . . .
C209 C 0.4889(4) 0.3001(4) 0.0327(2) 0.0478(13) Uani 1 1 d . . . . .
C210 C 0.4027(4) 0.2991(4) 0.0126(2) 0.0552(15) Uani 1 1 d . . . . .
H210 H 0.375546 0.241510 -0.005808 0.066 Uiso 1 1 calc R U . . .
C211 C 0.3585(4) 0.3809(4) 0.0195(2) 0.0544(14) Uani 1 1 d . . . . .
H211 H 0.300521 0.378705 0.005901 0.065 Uiso 1 1 calc R U . . .
C212 C 0.3955(4) 0.4689(4) 0.0463(2) 0.0475(13) Uani 1 1 d . . . . .
H212 H 0.362924 0.525173 0.049495 0.057 Uiso 1 1 calc R U . . .
C213 C 0.5457(4) 0.8036(4) 0.1236(2) 0.0427(12) Uani 1 1 d . . . . .
C214 C 0.5942(4) 0.8739(4) 0.1057(2) 0.0462(12) Uani 1 1 d . . . . .
H214 H 0.648384 0.857996 0.103852 0.055 Uiso 1 1 calc R U . . .
C215 C 0.5624(4) 0.9676(4) 0.0904(3) 0.0555(15) Uani 1 1 d . . . . .
H215 H 0.595157 1.015798 0.077597 0.067 Uiso 1 1 calc R U . . .
C216 C 0.4854(5) 0.9925(4) 0.0933(3) 0.0643(17) Uani 1 1 d . . . . .
H216 H 0.464549 1.057097 0.082428 0.077 Uiso 1 1 calc R U . . .
C217 C 0.4373(4) 0.9219(5) 0.1125(3) 0.0655(17) Uani 1 1 d . . . . .
H217 H 0.383408 0.938590 0.114677 0.079 Uiso 1 1 calc R U . . .
C218 C 0.4679(4) 0.8274(4) 0.1285(3) 0.0533(15) Uani 1 1 d . . . . .
H218 H 0.435892 0.779875 0.142501 0.064 Uiso 1 1 calc R U . . .
O11 O 1.3107(4) 0.4387(7) 0.5055(4) 0.0944(18) Uani 0.561(2) 1 d D U P A 1
O12 O 1.2121(6) 0.5709(5) 0.4858(4) 0.0990(19) Uani 0.561(2) 1 d D U P A 1
O13 O 1.1998(6) 0.4332(7) 0.4210(3) 0.1003(17) Uani 0.561(2) 1 d D U P A 1
S1 S 1.2295(2) 0.4699(2) 0.47936(16) 0.0755(9) Uani 0.561(2) 1 d D U P A 1
C1 C 1.1682(5) 0.4003(6) 0.5175(4) 0.1007(18) Uani 0.561(2) 1 d D U P A 1
F11 F 1.1899(5) 0.3045(5) 0.5182(4) 0.1056(17) Uani 0.561(2) 1 d D U P A 1
F12 F 1.0898(4) 0.4096(6) 0.4892(4) 0.1106(18) Uani 0.561(2) 1 d D U P A 1
F13 F 1.1803(5) 0.4297(6) 0.5714(3) 0.1141(19) Uani 0.561(2) 1 d D U P A 1
O11' O 1.1183(13) 0.3318(15) 0.4767(9) 0.102(2) Uani 0.184(2) 1 d D U P B 2
O12' O 1.2294(11) 0.3092(14) 0.4323(10) 0.098(2) Uani 0.184(2) 1 d D U P B 2
O13' O 1.1266(13) 0.4311(15) 0.3954(7) 0.101(2) Uani 0.184(2) 1 d D U P B 2
S1' S 1.1699(7) 0.3762(8) 0.4438(5) 0.0971(18) Uani 0.184(2) 1 d D U P B 2
C1' C 1.2288(9) 0.4668(10) 0.4926(6) 0.0994(19) Uani 0.184(2) 1 d D U P B 2
F11' F 1.1814(12) 0.5409(12) 0.5024(9) 0.101(2) Uani 0.184(2) 1 d D U P B 2
F12' F 1.2875(11) 0.5045(14) 0.4701(9) 0.099(2) Uani 0.184(2) 1 d D U P B 2
F13' F 1.2653(13) 0.4253(14) 0.5437(6) 0.104(2) Uani 0.184(2) 1 d D U P B 2
O21 O 0.9112(9) 0.1131(10) 0.4415(7) 0.098(2) Uani 0.254(2) 1 d D U P C 2
O22 O 0.9023(10) 0.2893(9) 0.4376(7) 0.095(3) Uani 0.254(2) 1 d D U P C 2
O23 O 0.8370(10) 0.1939(12) 0.3543(4) 0.094(3) Uani 0.254(2) 1 d D U P C 2
S2 S 0.8650(4) 0.1967(6) 0.4153(3) 0.0820(17) Uani 0.254(2) 1 d D U P C 2
C2 C 0.7736(6) 0.1919(10) 0.4418(5) 0.095(2) Uani 0.254(2) 1 d D U P C 2
F21 F 0.7391(8) 0.1021(9) 0.4318(7) 0.104(2) Uani 0.254(2) 1 d D U P C 2
F22 F 0.7906(9) 0.2094(13) 0.4988(5) 0.100(2) Uani 0.254(2) 1 d D U P C 2
F23 F 0.7190(7) 0.2592(10) 0.4153(7) 0.100(2) Uani 0.254(2) 1 d D U P C 2
C1C C 0.7591(12) 0.2182(14) 0.4508(4) 0.096(2) Uani 0.5 1 d D U P D 1
H1CA H 0.707068 0.235826 0.460540 0.115 Uiso 0.5 1 calc R U P D 1
H1CB H 0.789626 0.280401 0.448846 0.115 Uiso 0.5 1 calc R U P D 1
Cl1 Cl 0.7380(3) 0.1595(3) 0.3839(2) 0.0953(12) Uani 0.5 1 d D U P D 1
Cl2 Cl 0.8168(3) 0.1418(4) 0.5050(2) 0.0942(12) Uani 0.5 1 d D U P D 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N11 Pd1 N12 80.62(17) . . yes
O2 Pd1 N11 85.47(16) . . yes
O2 Pd1 N12 165.37(16) . . yes
O2 Pd1 N22 91.40(16) . . yes
N22 Pd1 N11 174.26(16) . . yes
N22 Pd1 N12 102.06(17) . . yes
C101 N11 Pd1 113.4(4) . . ?
C101 N11 C113 120.1(5) . . ?
C113 N11 Pd1 126.0(3) . . ?
C102 N12 Pd1 110.3(3) . . ?
C102 N12 C125 114.8(4) . . ?
C125 N12 Pd1 133.7(4) . . ?
N11 C101 C102 117.0(5) . . ?
N11 C101 C105 134.4(5) . . ?
C105 C101 C102 108.4(5) . . ?
N12 C102 C101 118.2(5) . . ?
N12 C102 C103 135.0(5) . . ?
C103 C102 C101 106.7(5) . . ?
C104 C103 C102 105.4(5) . . ?
C112 C103 C102 134.5(6) . . ?
C112 C103 C104 120.1(6) . . ?
C105 C104 C103 114.3(5) . . ?
C105 C104 C109 122.4(6) . . ?
C109 C104 C103 123.3(6) . . ?
C104 C105 C101 105.2(5) . . ?
C106 C105 C101 134.7(5) . . ?
C106 C105 C104 120.1(6) . . ?
C105 C106 H106 121.4 . . ?
C105 C106 C107 117.1(6) . . ?
C107 C106 H106 121.4 . . ?
C106 C107 H107 118.6 . . ?
C108 C107 C106 122.9(7) . . ?
C108 C107 H107 118.6 . . ?
C107 C108 H108 119.2 . . ?
C107 C108 C109 121.6(6) . . ?
C109 C108 H108 119.2 . . ?
C108 C109 C104 115.9(6) . . ?
C108 C109 C110 128.6(6) . . ?
C110 C109 C104 115.5(7) . . ?
C109 C110 H110 119.0 . . ?
C111 C110 C109 122.1(6) . . ?
C111 C110 H110 119.0 . . ?
C110 C111 H111 118.7 . . ?
C110 C111 C112 122.5(6) . . ?
C112 C111 H111 118.7 . . ?
C103 C112 C111 116.5(7) . . ?
C103 C112 H112 121.7 . . ?
C111 C112 H112 121.7 . . ?
C114 C113 N11 118.9(5) . . ?
C114 C113 C118 123.5(5) . . ?
C118 C113 N11 117.6(5) . . ?
C113 C114 C115 116.9(6) . . ?
C113 C114 C122 120.6(6) . . ?
C115 C114 C122 122.5(6) . . ?
C114 C115 H115 119.2 . . ?
C116 C115 C114 121.7(7) . . ?
C116 C115 H115 119.2 . . ?
C115 C116 H116 119.8 . . ?
C115 C116 C117 120.3(6) . . ?
C117 C116 H116 119.8 . . ?
C116 C117 H117 119.6 . . ?
C116 C117 C118 120.8(7) . . ?
C118 C117 H117 119.6 . . ?
C113 C118 C119 122.4(6) . . ?
C117 C118 C113 116.7(6) . . ?
C117 C118 C119 120.9(6) . . ?
C118 C119 H119 109.8 . . ?
C118 C119 C121 108.0(8) . . ?
C120 C119 C118 112.2(7) . . ?
C120 C119 H119 109.8 . . ?
C120 C119 C121 107.1(7) . . ?
C121 C119 H119 109.8 . . ?
C119 C120 H12A 109.5 . . ?
C119 C120 H12B 109.5 . . ?
C119 C120 H12C 109.5 . . ?
H12A C120 H12B 109.5 . . ?
H12A C120 H12C 109.5 . . ?
H12B C120 H12C 109.5 . . ?
C119 C121 H12D 109.5 . . ?
C119 C121 H12E 109.5 . . ?
C119 C121 H12F 109.5 . . ?
H12D C121 H12E 109.5 . . ?
H12D C121 H12F 109.5 . . ?
H12E C121 H12F 109.5 . . ?
C114 C122 H122 106.3 . . ?
C114 C122 C123 112.2(7) . . ?
C123 C122 H122 106.3 . . ?
C124 C122 C114 113.0(7) . . ?
C124 C122 H122 106.3 . . ?
C124 C122 C123 112.0(7) . . ?
C122 C123 H12G 109.5 . . ?
C122 C123 H12H 109.5 . . ?
C122 C123 H12I 109.5 . . ?
H12G C123 H12H 109.5 . . ?
H12G C123 H12I 109.5 . . ?
H12H C123 H12I 109.5 . . ?
C122 C124 H12J 109.5 . . ?
C122 C124 H12K 109.5 . . ?
C122 C124 H12L 109.5 . . ?
H12J C124 H12K 109.5 . . ?
H12J C124 H12L 109.5 . . ?
H12K C124 H12L 109.5 . . ?
C126 C125 N12 118.7(5) . . ?
C130 C125 N12 117.2(5) . . ?
C130 C125 C126 123.9(5) . . ?
C125 C126 C134 123.8(5) . . ?
C127 C126 C125 115.4(5) . . ?
C127 C126 C134 120.8(5) . . ?
C126 C127 H127 119.5 . . ?
C126 C127 C128 121.1(6) . . ?
C128 C127 H127 119.5 . . ?
C127 C128 H128 119.5 . . ?
C129 C128 C127 120.9(6) . . ?
C129 C128 H128 119.5 . . ?
C128 C129 H129 119.0 . . ?
C128 C129 C130 122.0(6) . . ?
C130 C129 H129 119.0 . . ?
C125 C130 C131 122.7(5) . . ?
C129 C130 C125 116.5(6) . . ?
C129 C130 C131 120.8(6) . . ?
C130 C131 H131 107.5 . . ?
C132 C131 C130 111.9(5) . . ?
C132 C131 H131 107.5 . . ?
C132 C131 C133 108.4(6) . . ?
C133 C131 C130 113.8(6) . . ?
C133 C131 H131 107.5 . . ?
C131 C132 H13A 109.5 . . ?
C131 C132 H13B 109.5 . . ?
C131 C132 H13C 109.5 . . ?
H13A C132 H13B 109.5 . . ?
H13A C132 H13C 109.5 . . ?
H13B C132 H13C 109.5 . . ?
C131 C133 H13D 109.5 . . ?
C131 C133 H13E 109.5 . . ?
C131 C133 H13F 109.5 . . ?
H13D C133 H13E 109.5 . . ?
H13D C133 H13F 109.5 . . ?
H13E C133 H13F 109.5 . . ?
C126 C134 H134 107.6 . . ?
C126 C134 C135 112.9(6) . . ?
C126 C134 C136 114.3(5) . . ?
C135 C134 H134 107.6 . . ?
C136 C134 H134 107.6 . . ?
C136 C134 C135 106.7(6) . . ?
C134 C135 H13G 109.5 . . ?
C134 C135 H13H 109.5 . . ?
C134 C135 H13I 109.5 . . ?
H13G C135 H13H 109.5 . . ?
H13G C135 H13I 109.5 . . ?
H13H C135 H13I 109.5 . . ?
C134 C136 H13J 109.5 . . ?
C134 C136 H13K 109.5 . . ?
C134 C136 H13L 109.5 . . ?
H13J C136 H13K 109.5 . . ?
H13J C136 H13L 109.5 . . ?
H13K C136 H13L 109.5 . . ?
C201 O2 Pd1 120.5(3) . . ?
N22 N21 C202 122.6(5) . . ?
N21 N22 Pd1 125.3(3) . . ?
N21 N22 C213 111.4(4) . . ?
C213 N22 Pd1 123.1(3) . . ?
O2 C201 C202 127.3(4) . . ?
O2 C201 C205 125.3(5) . . ?
C202 C201 C205 107.4(4) . . ?
N21 C202 C201 126.9(5) . . ?
N21 C202 C203 125.0(5) . . ?
C201 C202 C203 107.4(4) . . ?
C204 C203 C202 106.6(5) . . ?
C212 C203 C202 135.8(5) . . ?
C212 C203 C204 117.6(5) . . ?
C205 C204 C203 111.6(4) . . ?
C209 C204 C203 124.9(5) . . ?
C209 C204 C205 123.5(5) . . ?
C204 C205 C201 107.0(5) . . ?
C206 C205 C201 132.7(5) . . ?
C206 C205 C204 120.3(5) . . ?
C205 C206 H206 121.6 . . ?
C205 C206 C207 116.8(6) . . ?
C207 C206 H206 121.6 . . ?
C206 C207 H207 119.0 . . ?
C208 C207 C206 122.1(6) . . ?
C208 C207 H207 119.0 . . ?
C207 C208 H208 119.0 . . ?
C207 C208 C209 122.0(5) . . ?
C209 C208 H208 119.0 . . ?
C204 C209 C208 115.3(6) . . ?
C204 C209 C210 115.7(5) . . ?
C210 C209 C208 129.0(5) . . ?
C209 C210 H210 120.0 . . ?
C211 C210 C209 119.9(5) . . ?
C211 C210 H210 120.0 . . ?
C210 C211 H211 118.7 . . ?
C210 C211 C212 122.5(6) . . ?
C212 C211 H211 118.7 . . ?
C203 C212 C211 119.4(6) . . ?
C203 C212 H212 120.3 . . ?
C211 C212 H212 120.3 . . ?
C214 C213 N22 118.3(5) . . ?
C218 C213 N22 120.7(5) . . ?
C218 C213 C214 120.8(5) . . ?
C213 C214 H214 120.5 . . ?
C215 C214 C213 119.0(6) . . ?
C215 C214 H214 120.5 . . ?
C214 C215 H215 119.2 . . ?
C216 C215 C214 121.6(6) . . ?
C216 C215 H215 119.2 . . ?
C215 C216 H216 120.4 . . ?
C215 C216 C217 119.3(6) . . ?
C217 C216 H216 120.4 . . ?
C216 C217 H217 119.8 . . ?
C218 C217 C216 120.3(6) . . ?
C218 C217 H217 119.8 . . ?
C213 C218 C217 119.0(6) . . ?
C213 C218 H218 120.5 . . ?
C217 C218 H218 120.5 . . ?
O11 S1 O13 112.8(5) . . ?
O11 S1 C1 103.7(4) . . ?
O12 S1 O11 116.2(5) . . ?
O12 S1 O13 113.8(5) . . ?
O12 S1 C1 106.7(5) . . ?
O13 S1 C1 101.7(5) . . ?
F11 C1 S1 108.5(6) . . ?
F12 C1 S1 108.5(6) . . ?
F12 C1 F11 109.3(7) . . ?
F13 C1 S1 111.6(6) . . ?
F13 C1 F11 107.6(7) . . ?
F13 C1 F12 111.1(7) . . ?
O11' S1' C1' 104.0(7) . . ?
O12' S1' O11' 113.1(7) . . ?
O12' S1' C1' 104.5(7) . . ?
O13' S1' O11' 113.7(7) . . ?
O13' S1' O12' 114.9(7) . . ?
O13' S1' C1' 105.2(7) . . ?
F11' C1' S1' 111.1(8) . . ?
F11' C1' F12' 108.7(8) . . ?
F11' C1' F13' 108.2(8) . . ?
F12' C1' S1' 110.1(8) . . ?
F12' C1' F13' 107.7(8) . . ?
F13' C1' S1' 111.0(8) . . ?
O21 S2 O22 112.5(7) . . ?
O21 S2 C2 104.0(6) . . ?
O22 S2 C2 103.6(6) . . ?
O23 S2 O21 115.9(7) . . ?
O23 S2 O22 114.0(7) . . ?
O23 S2 C2 105.2(7) . . ?
F21 C2 S2 110.0(7) . . ?
F22 C2 S2 111.2(8) . . ?
F22 C2 F21 108.2(8) . . ?
F23 C2 S2 111.1(8) . . ?
F23 C2 F21 108.2(8) . . ?
F23 C2 F22 108.0(8) . . ?
H1CA C1C H1CB 108.0 . . ?
Cl1 C1C H1CA 109.4 . . ?
Cl1 C1C H1CB 109.4 . . ?
Cl1 C1C Cl2 111.1(11) . . ?
Cl2 C1C H1CA 109.4 . . ?
Cl2 C1C H1CB 109.4 . . ?
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 N11 2.039(4) . yes
Pd1 N12 2.099(4) . yes
Pd1 O2 1.989(3) . yes
Pd1 N22 2.007(5) . yes
N11 C101 1.280(7) . ?
N11 C113 1.431(7) . ?
N12 C102 1.291(7) . ?
N12 C125 1.445(7) . ?
C101 C102 1.485(8) . ?
C101 C105 1.463(8) . ?
C102 C103 1.472(7) . ?
C103 C104 1.418(9) . ?
C103 C112 1.389(8) . ?
C104 C105 1.405(8) . ?
C104 C109 1.412(8) . ?
C105 C106 1.390(9) . ?
C106 H106 0.9500 . ?
C106 C107 1.412(9) . ?
C107 H107 0.9500 . ?
C107 C108 1.353(11) . ?
C108 H108 0.9500 . ?
C108 C109 1.411(11) . ?
C109 C110 1.411(10) . ?
C110 H110 0.9500 . ?
C110 C111 1.365(11) . ?
C111 H111 0.9500 . ?
C111 C112 1.445(9) . ?
C112 H112 0.9500 . ?
C113 C114 1.388(8) . ?
C113 C118 1.400(8) . ?
C114 C115 1.394(9) . ?
C114 C122 1.510(9) . ?
C115 H115 0.9500 . ?
C115 C116 1.359(11) . ?
C116 H116 0.9500 . ?
C116 C117 1.391(11) . ?
C117 H117 0.9500 . ?
C117 C118 1.395(9) . ?
C118 C119 1.513(10) . ?
C119 H119 1.0000 . ?
C119 C120 1.496(12) . ?
C119 C121 1.599(15) . ?
C120 H12A 0.9800 . ?
C120 H12B 0.9800 . ?
C120 H12C 0.9800 . ?
C121 H12D 0.9800 . ?
C121 H12E 0.9800 . ?
C121 H12F 0.9800 . ?
C122 H122 1.0000 . ?
C122 C123 1.550(10) . ?
C122 C124 1.467(12) . ?
C123 H12G 0.9800 . ?
C123 H12H 0.9800 . ?
C123 H12I 0.9800 . ?
C124 H12J 0.9800 . ?
C124 H12K 0.9800 . ?
C124 H12L 0.9800 . ?
C125 C126 1.409(7) . ?
C125 C130 1.396(8) . ?
C126 C127 1.398(8) . ?
C126 C134 1.509(9) . ?
C127 H127 0.9500 . ?
C127 C128 1.399(10) . ?
C128 H128 0.9500 . ?
C128 C129 1.332(10) . ?
C129 H129 0.9500 . ?
C129 C130 1.395(8) . ?
C130 C131 1.526(8) . ?
C131 H131 1.0000 . ?
C131 C132 1.518(10) . ?
C131 C133 1.520(9) . ?
C132 H13A 0.9800 . ?
C132 H13B 0.9800 . ?
C132 H13C 0.9800 . ?
C133 H13D 0.9800 . ?
C133 H13E 0.9800 . ?
C133 H13F 0.9800 . ?
C134 H134 1.0000 . ?
C134 C135 1.540(9) . ?
C134 C136 1.520(10) . ?
C135 H13G 0.9800 . ?
C135 H13H 0.9800 . ?
C135 H13I 0.9800 . ?
C136 H13J 0.9800 . ?
C136 H13K 0.9800 . ?
C136 H13L 0.9800 . ?
O2 C201 1.265(6) . ?
N21 N22 1.293(6) . ?
N21 C202 1.324(6) . ?
N22 C213 1.438(6) . ?
C201 C202 1.443(7) . ?
C201 C205 1.465(7) . ?
C202 C203 1.470(7) . ?
C203 C204 1.405(7) . ?
C203 C212 1.351(8) . ?
C204 C205 1.401(8) . ?
C204 C209 1.393(7) . ?
C205 C206 1.387(8) . ?
C206 H206 0.9500 . ?
C206 C207 1.422(8) . ?
C207 H207 0.9500 . ?
C207 C208 1.364(9) . ?
C208 H208 0.9500 . ?
C208 C209 1.417(8) . ?
C209 C210 1.413(9) . ?
C210 H210 0.9500 . ?
C210 C211 1.362(9) . ?
C211 H211 0.9500 . ?
C211 C212 1.415(8) . ?
C212 H212 0.9500 . ?
C213 C214 1.386(8) . ?
C213 C218 1.382(8) . ?
C214 H214 0.9500 . ?
C214 C215 1.384(8) . ?
C215 H215 0.9500 . ?
C215 C216 1.357(9) . ?
C216 H216 0.9500 . ?
C216 C217 1.398(9) . ?
C217 H217 0.9500 . ?
C217 C218 1.389(8) . ?
C218 H218 0.9500 . ?
O11 S1 1.420(6) . ?
O12 S1 1.407(6) . ?
O13 S1 1.441(7) . ?
S1 C1 1.798(7) . ?
C1 F11 1.340(8) . ?
C1 F12 1.331(8) . ?
C1 F13 1.308(8) . ?
O11' S1' 1.437(9) . ?
O12' S1' 1.425(9) . ?
O13' S1' 1.410(9) . ?
S1' C1' 1.802(8) . ?
C1' F11' 1.333(9) . ?
C1' F12' 1.337(9) . ?
C1' F13' 1.341(9) . ?
O21 S2 1.422(8) . ?
O22 S2 1.437(8) . ?
O23 S2 1.409(8) . ?
S2 C2 1.805(8) . ?
C2 F21 1.337(9) . ?
C2 F22 1.337(9) . ?
C2 F23 1.332(9) . ?
C1C H1CA 0.9900 . ?
C1C H1CB 0.9900 . ?
C1C Cl1 1.733(13) . ?
C1C Cl2 1.745(13) . ?
