#------------------------------------------------------------------------------
#$Date: 2019-11-26 01:26:55 +0200 (Tue, 26 Nov 2019) $
#$Revision: 242274 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/22/4132277.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_4132277
loop_
_publ_author_name
'Ke, Xian-Sheng'
'Hong, Yongseok'
'Lynch, Vincent M.'
'Kim, Dongho'
'Sessler, Jonathan L.'
_publ_section_title
;
 Metal-Stabilized Quinoidal Dibenzo[ g, p]chrysene-Fused
 Bis-dicarbacorrole System.
;
_journal_issue                   24
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7579
_journal_page_last               7586
_journal_paper_doi               10.1021/jacs.8b02718
_journal_volume                  140
_journal_year                    2018
_chemical_formula_moiety         'C96 H60 N4 F10 4-, 2 Pd 2+, 4 C H2 Cl2'
_chemical_formula_sum            'C100 H68 Cl8 F10 N4 Pd2'
_chemical_formula_weight         2011.98
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 100.249(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   44.899(4)
_cell_length_b                   12.1059(11)
_cell_length_c                   16.7796(14)
_cell_measurement_reflns_used    5820
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      24.5
_cell_measurement_theta_min      2.18
_cell_volume                     8974.9(14)
_computing_cell_refinement       'Apex II release 2010, Bruker AXS, Inc.'
_computing_data_collection       'Apex II release 2010, Bruker AXS, Inc.'
_computing_data_reduction        'Apex II release 2010, Bruker AXS, Inc.'
_computing_molecular_graphics    'XP SHELXTL/PC, Siemens Analytical'
_computing_publication_material  'XL SHELXTL/Plus, Siemens Analytical'
_computing_structure_refinement  'Shelxl-2014/7, Sheldrick, G. M. 2015'
_computing_structure_solution
;

SIR97 - Altomare A., Burla M.C., Camalli M., Cascarano G.L., Giacovazzo C., 
Guagliardi A., Moliterni A.G.G., Polidori G.,Spagna R.
;
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type
'Nonius Kappa CCD with Bruker Apex II detector'
_diffrn_measurement_method       ω-scans
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0729
_diffrn_reflns_av_unetI/netI     0.0806
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       58
_diffrn_reflns_limit_h_min       -58
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            42110
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.544
_diffrn_reflns_theta_min         1.744
_diffrn_source                   'sealed microfocus tube'
_exptl_absorpt_coefficient_mu    0.710
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.810
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS.  G. M. Sheldrick. 
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.489
_exptl_crystal_description       plate
_exptl_crystal_F_000             4056
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.658
_refine_diff_density_min         -0.574
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     711
_refine_ls_number_reflns         10309
_refine_ls_number_restraints     323
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0810
_refine_ls_R_factor_gt           0.0461
_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)+(0.0401P)²+9.5000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0960
_refine_ls_wR_factor_ref         0.1062
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7153
_reflns_number_total             10309
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja8b02718_si_002.cif
_cod_data_source_block           shelx
_cod_original_cell_volume        8974.8(14)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4132277
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_platon_squeeze_void_probe_radius 1.20
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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
C2 C 0.10308(7) 0.3272(3) 0.35656(17) 0.0149(6) Uani 1 1 d . . . . .
C3 C 0.08370(7) 0.3518(3) 0.41388(17) 0.0159(7) Uani 1 1 d . . . . .
H3 H 0.0927 0.3741 0.4670 0.019 Uiso 1 1 calc R U . . .
C4 C 0.05303(7) 0.3445(3) 0.39539(17) 0.0166(7) Uani 1 1 d . . . . .
H4 H 0.0412 0.3628 0.4352 0.020 Uiso 1 1 calc R U . . .
C5 C 0.03829(7) 0.3097(3) 0.31683(17) 0.0140(6) Uani 1 1 d . . . . .
C6 C 0.05706(7) 0.2966(3) 0.25871(17) 0.0139(6) Uani 1 1 d . . . . .
C7 C 0.04447(7) 0.2684(3) 0.17663(17) 0.0161(6) Uani 1 1 d . . . . .
C8 C 0.01305(6) 0.2658(3) 0.14994(17) 0.0150(6) Uani 1 1 d . . . . .
C9 C 0.00311(7) 0.2289(3) 0.06798(17) 0.0180(7) Uani 1 1 d . . . . .
H9 H -0.0179 0.2216 0.0475 0.022 Uiso 1 1 calc R U . . .
C10 C 0.02356(7) 0.2042(3) 0.01940(18) 0.0188(7) Uani 1 1 d . . . . .
H10 H 0.0162 0.1794 -0.0342 0.023 Uiso 1 1 calc R U . . .
C11 C 0.05559(7) 0.2139(3) 0.04526(17) 0.0162(7) Uani 1 1 d . . . . .
C13 C 0.07579(7) 0.1872(3) -0.00892(17) 0.0152(6) Uani 1 1 d . . . . .
C14 C 0.10750(7) 0.1870(3) 0.01096(17) 0.0161(6) Uani 1 1 d . . . . .
C15 C 0.12815(7) 0.1559(3) -0.04231(18) 0.0183(7) Uani 1 1 d . . . . .
H15 H 0.1227 0.1344 -0.0974 0.022 Uiso 1 1 calc R U . . .
C16 C 0.15643(7) 0.1628(3) 0.00000(18) 0.0187(7) Uani 1 1 d . . . . .
H16 H 0.1746 0.1461 -0.0193 0.022 Uiso 1 1 calc R U . . .
C17 C 0.15416(7) 0.2005(3) 0.08081(17) 0.0161(7) Uani 1 1 d . . . . .
C18 C 0.17841(7) 0.2206(3) 0.14530(18) 0.0183(7) Uani 1 1 d . . . . .
C19 C 0.17619(6) 0.2575(3) 0.22396(18) 0.0189(7) Uani 1 1 d . . . . .
C20 C 0.20114(7) 0.2751(3) 0.29076(19) 0.0254(8) Uani 1 1 d . . . . .
H20 H 0.2221 0.2667 0.2892 0.030 Uiso 1 1 calc R U . . .
C21 C 0.18899(7) 0.3054(3) 0.35533(19) 0.0233(7) Uani 1 1 d . . . . .
H21 H 0.1999 0.3231 0.4076 0.028 Uiso 1 1 calc R U . . .
C22 C 0.15642(7) 0.3063(3) 0.33079(18) 0.0171(7) Uani 1 1 d . . . . .
C23 C 0.13549(7) 0.3277(3) 0.38084(17) 0.0156(6) Uani 1 1 d . . . . .
C24 C -0.00643(7) 0.2902(2) 0.20719(17) 0.0150(6) Uani 1 1 d . . . . .
C25 C 0.06278(6) 0.1534(3) -0.09443(17) 0.0142(6) Uani 1 1 d . . . . .
C26 C 0.05178(7) 0.2338(3) -0.15218(18) 0.0193(7) Uani 1 1 d . . . . .
C27 C 0.04096(7) 0.1989(3) -0.23162(18) 0.0231(8) Uani 1 1 d . . . . .
H27 H 0.0335 0.2527 -0.2714 0.028 Uiso 1 1 calc R U . . .
C28 C 0.04072(7) 0.0899(3) -0.25418(18) 0.0229(8) Uani 1 1 d . . . . .
C29 C 0.05094(7) 0.0117(3) -0.19501(19) 0.0228(7) Uani 1 1 d . . . . .
H29 H 0.0505 -0.0643 -0.2095 0.027 Uiso 1 1 calc R U . . .
C30 C 0.06181(7) 0.0418(3) -0.11497(17) 0.0164(7) Uani 1 1 d . . . . .
C31 C 0.05142(9) 0.3541(3) -0.1319(2) 0.0324(9) Uani 1 1 d . . . . .
H31A H 0.0718 0.3775 -0.1065 0.049 Uiso 1 1 calc R U . . .
H31B H 0.0374 0.3669 -0.0944 0.049 Uiso 1 1 calc R U . . .
H31C H 0.0449 0.3968 -0.1816 0.049 Uiso 1 1 calc R U . . .
C32 C 0.02926(8) 0.0548(3) -0.34097(19) 0.0339(9) Uani 1 1 d . . . . .
H32A H 0.0073 0.0444 -0.3493 0.051 Uiso 1 1 calc R U . . .
H32B H 0.0390 -0.0147 -0.3518 0.051 Uiso 1 1 calc R U . . .
H32C H 0.0341 0.1121 -0.3779 0.051 Uiso 1 1 calc R U . . .
C33 C 0.07176(8) -0.0461(3) -0.0526(2) 0.0272(8) Uani 1 1 d . . . . .
H33A H 0.0591 -0.0429 -0.0107 0.041 Uiso 1 1 calc R U . . .
H33B H 0.0930 -0.0338 -0.0278 0.041 Uiso 1 1 calc R U . . .
H33C H 0.0697 -0.1189 -0.0786 0.041 Uiso 1 1 calc R U . . .
C34 C 0.20962(7) 0.1982(3) 0.12869(18) 0.0229(8) Uani 1 1 d . . . . .
C35 C 0.22143(19) 0.1004(9) 0.1191(6) 0.030(2) Uani 0.56 1 d D U P A 1
C36 C 0.24998(18) 0.0829(7) 0.1013(4) 0.0323(17) Uani 0.56 1 d D U P A 1
C37 C 0.26778(16) 0.1726(7) 0.0925(4) 0.0301(17) Uani 0.56 1 d D U P A 1
C38 C 0.25719(18) 0.2771(6) 0.1018(5) 0.0282(17) Uani 0.56 1 d D U P A 1
C39 C 0.22860(19) 0.2913(8) 0.1187(6) 0.0259(18) Uani 0.56 1 d D U P A 1
F1 F 0.2050(2) 0.0092(11) 0.1277(8) 0.041(2) Uani 0.56 1 d D U P A 1
F2 F 0.25978(18) -0.0196(6) 0.0924(6) 0.060(2) Uani 0.56 1 d D U P A 1
F3 F 0.29537(15) 0.1566(6) 0.0749(5) 0.050(2) Uani 0.56 1 d D U P A 1
F4 F 0.27502(18) 0.3637(5) 0.0931(6) 0.0456(19) Uani 0.56 1 d D U P A 1
F5 F 0.2187(2) 0.3941(9) 0.1268(9) 0.042(2) Uani 0.56 1 d D U P A 1
C35A C 0.2170(2) 0.0836(11) 0.1224(7) 0.028(2) Uani 0.44 1 d D U P A 2
C36A C 0.2444(2) 0.0513(9) 0.1036(5) 0.032(2) Uani 0.44 1 d D U P A 2
C37A C 0.2652(2) 0.1306(9) 0.0931(5) 0.031(2) Uani 0.44 1 d D U P A 2
C38A C 0.2588(2) 0.2401(8) 0.1017(6) 0.0306(19) Uani 0.44 1 d D U P A 2
C39A C 0.2311(3) 0.2695(11) 0.1202(8) 0.031(2) Uani 0.44 1 d D U P A 2
F1A F 0.1971(2) 0.0038(14) 0.1328(10) 0.035(2) Uani 0.44 1 d D U P A 2
F2A F 0.2513(2) -0.0553(7) 0.0946(7) 0.054(2) Uani 0.44 1 d D U P A 2
F3A F 0.29210(19) 0.1042(8) 0.0746(7) 0.054(3) Uani 0.44 1 d D U P A 2
F4A F 0.2787(2) 0.3189(7) 0.0919(7) 0.050(3) Uani 0.44 1 d D U P A 2
F5A F 0.2256(3) 0.3773(12) 0.1275(10) 0.039(2) Uani 0.44 1 d D U P A 2
C40 C 0.14817(7) 0.3486(3) 0.46883(18) 0.0177(7) Uani 1 1 d . . . . .
C41 C 0.14907(7) 0.4558(3) 0.4995(2) 0.0228(7) Uani 1 1 d . . . . .
C42 C 0.15970(8) 0.4711(3) 0.5820(2) 0.0337(9) Uani 1 1 d . . . . .
H42 H 0.1602 0.5437 0.6036 0.040 Uiso 1 1 calc R U . . .
C43 C 0.16945(10) 0.3850(4) 0.6329(2) 0.0413(10) Uani 1 1 d . . . . .
C44 C 0.16897(9) 0.2799(3) 0.6014(2) 0.0374(10) Uani 1 1 d . . . . .
H44 H 0.1761 0.2199 0.6361 0.045 Uiso 1 1 calc R U . . .
C45 C 0.15818(7) 0.2596(3) 0.51927(18) 0.0248(7) Uani 1 1 d . . . . .
C46 C 0.13869(8) 0.5522(3) 0.4458(2) 0.0312(9) Uani 1 1 d . . . . .
H46A H 0.1456 0.5433 0.3940 0.047 Uiso 1 1 calc R U . . .
H46B H 0.1471 0.6205 0.4720 0.047 Uiso 1 1 calc R U . . .
H46C H 0.1165 0.5561 0.4362 0.047 Uiso 1 1 calc R U . . .
C47 C 0.18088(14) 0.4052(5) 0.7232(2) 0.0770(18) Uani 1 1 d . . . . .
H47A H 0.1778 0.3385 0.7538 0.116 Uiso 1 1 calc R U . . .
H47B H 0.1697 0.4668 0.7416 0.116 Uiso 1 1 calc R U . . .
H47C H 0.2025 0.4233 0.7319 0.116 Uiso 1 1 calc R U . . .
C48 C 0.15769(9) 0.1430(3) 0.4881(2) 0.0325(9) Uani 1 1 d . . . . .
H48A H 0.1758 0.1297 0.4644 0.049 Uiso 1 1 calc R U . . .
H48B H 0.1396 0.1320 0.4466 0.049 Uiso 1 1 calc R U . . .
H48C H 0.1573 0.0913 0.5328 0.049 Uiso 1 1 calc R U . . .
C1 C 0.08906(7) 0.3017(3) 0.27624(18) 0.0156(6) Uani 1 1 d . . . . .
C12 C 0.06612(6) 0.2468(2) 0.12692(17) 0.0154(6) Uani 1 1 d . . . . .
N1 N 0.12457(5) 0.2143(2) 0.08488(14) 0.0154(6) Uani 1 1 d . . . . .
N2 N 0.14988(5) 0.2774(2) 0.24967(14) 0.0166(6) Uani 1 1 d . . . . .
Pd1 Pd 0.10808(2) 0.26241(2) 0.18349(2) 0.01471(7) Uani 1 1 d . . . . .
Cl1 Cl 0.08772(4) 0.34010(16) 0.64109(11) 0.0648(5) Uani 0.72 1 d D . P B 1
Cl2 Cl 0.03055(6) 0.45399(18) 0.59623(13) 0.0763(6) Uani 0.72 1 d D . P B 1
C49 C 0.0699(2) 0.4661(7) 0.6330(6) 0.084(3) Uani 0.72 1 d D . P B 1
H49A H 0.0791 0.5137 0.5959 0.100 Uiso 0.72 1 calc R U P B 1
H49B H 0.0732 0.5021 0.6868 0.100 Uiso 0.72 1 calc R U P B 1
Cl1A Cl 0.10491(12) 0.3846(5) 0.7420(2) 0.0873(19) Uani 0.28 1 d D . P C 2
Cl2A Cl 0.05427(15) 0.4251(6) 0.6114(3) 0.0723(16) Uani 0.28 1 d D . P C 2
C49A C 0.0940(4) 0.4329(16) 0.6454(8) 0.063(5) Uani 0.28 1 d D . P C 2
H49C H 0.1043 0.3894 0.6083 0.076 Uiso 0.28 1 calc R U P C 2
H49D H 0.1005 0.5108 0.6430 0.076 Uiso 0.28 1 calc R U P C 2
Cl3 Cl 0.11402(4) -0.06593(16) 0.14628(10) 0.0687(5) Uani 0.8 1 d D . P D 1
Cl4 Cl 0.16034(9) -0.0424(5) 0.2890(3) 0.0696(11) Uani 0.8 1 d D . P D 1
C50 C 0.12248(18) -0.0212(7) 0.2456(4) 0.059(2) Uani 0.8 1 d D . P D 1
H50A H 0.1095 -0.0610 0.2779 0.071 Uiso 0.8 1 calc R U P D 1
H50B H 0.1178 0.0585 0.2475 0.071 Uiso 0.8 1 calc R U P D 1
Cl3A Cl 0.11509(15) -0.1200(8) 0.2079(6) 0.085(2) Uani 0.2 1 d D . P E 2
Cl4A Cl 0.1701(3) -0.0278(19) 0.2978(13) 0.074(5) Uani 0.2 1 d D . P E 2
C50A C 0.1359(6) -0.0015(15) 0.2337(18) 0.081(14) Uani 0.2 1 d D . P E 2
H50C H 0.1239 0.0506 0.2606 0.097 Uiso 0.2 1 calc R U P E 2
H50D H 0.1401 0.0344 0.1838 0.097 Uiso 0.2 1 calc R U P E 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
Pd Pd -0.9988 1.0072 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C1 C2 C3 117.5(3) . .
C1 C2 C23 121.7(3) . .
C3 C2 C23 120.8(3) . .
C4 C3 C2 122.9(3) . .
C4 C3 H3 118.6 . .
C2 C3 H3 118.6 . .
C3 C4 C5 120.9(3) . .
C3 C4 H4 119.5 . .
C5 C4 H4 119.5 . .
C6 C5 C4 115.9(3) . .
C6 C5 C24 118.5(3) . 2
C4 C5 C24 125.6(3) . 2
C5 C6 C1 124.2(3) . .
C5 C6 C7 120.7(3) . .
C1 C6 C7 115.0(3) . .
C8 C7 C12 124.5(3) . .
C8 C7 C6 120.9(3) . .
C12 C7 C6 114.6(3) . .
C7 C8 C9 115.8(3) . .
C7 C8 C24 118.6(3) . .
C9 C8 C24 125.4(3) . .
C10 C9 C8 120.8(3) . .
C10 C9 H9 119.6 . .
C8 C9 H9 119.6 . .
C9 C10 C11 123.2(3) . .
C9 C10 H10 118.4 . .
C11 C10 H10 118.4 . .
C12 C11 C13 122.3(3) . .
C12 C11 C10 117.3(3) . .
C13 C11 C10 120.3(3) . .
C14 C13 C11 125.5(3) . .
C14 C13 C25 115.5(3) . .
C11 C13 C25 119.0(3) . .
N1 C14 C13 126.3(3) . .
N1 C14 C15 107.7(3) . .
C13 C14 C15 126.0(3) . .
C16 C15 C14 107.9(3) . .
C16 C15 H15 126.1 . .
C14 C15 H15 126.1 . .
C15 C16 C17 107.2(3) . .
C15 C16 H16 126.4 . .
C17 C16 H16 126.4 . .
N1 C17 C18 124.7(3) . .
N1 C17 C16 108.6(3) . .
C18 C17 C16 126.6(3) . .
C17 C18 C19 126.6(3) . .
C17 C18 C34 116.4(3) . .
C19 C18 C34 117.0(3) . .
N2 C19 C18 124.5(3) . .
N2 C19 C20 109.0(3) . .
C18 C19 C20 126.5(3) . .
C21 C20 C19 107.1(3) . .
C21 C20 H20 126.5 . .
C19 C20 H20 126.5 . .
C20 C21 C22 107.8(3) . .
C20 C21 H21 126.1 . .
C22 C21 H21 126.1 . .
N2 C22 C23 126.3(3) . .
N2 C22 C21 107.7(3) . .
C23 C22 C21 125.9(3) . .
C22 C23 C2 125.8(3) . .
C22 C23 C40 116.4(3) . .
C2 C23 C40 117.7(3) . .
C5 C24 C8 122.7(3) 2 .
C5 C24 C24 118.7(3) 2 2
C8 C24 C24 118.6(3) . 2
C30 C25 C26 120.7(3) . .
C30 C25 C13 119.3(3) . .
C26 C25 C13 120.0(3) . .
C25 C26 C27 118.0(3) . .
C25 C26 C31 122.4(3) . .
C27 C26 C31 119.6(3) . .
C28 C27 C26 122.5(3) . .
C28 C27 H27 118.7 . .
C26 C27 H27 118.7 . .
C27 C28 C29 118.2(3) . .
C27 C28 C32 121.3(3) . .
C29 C28 C32 120.5(3) . .
C28 C29 C30 121.6(3) . .
C28 C29 H29 119.2 . .
C30 C29 H29 119.2 . .
C29 C30 C25 118.9(3) . .
C29 C30 C33 119.7(3) . .
C25 C30 C33 121.5(3) . .
C26 C31 H31A 109.5 . .
C26 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
C26 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
C28 C32 H32A 109.5 . .
C28 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
C28 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
C30 C33 H33A 109.5 . .
C30 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
C30 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
C39A C34 C35A 116.1(7) . .
C35 C34 C39 115.4(6) . .
C35 C34 C18 126.4(5) . .
C39A C34 C18 128.8(6) . .
C35A C34 C18 115.1(5) . .
C39 C34 C18 118.2(4) . .
C34 C35 F1 118.8(8) . .
C34 C35 C36 124.9(8) . .
F1 C35 C36 116.3(7) . .
F2 C36 C37 121.0(6) . .
F2 C36 C35 120.2(7) . .
C37 C36 C35 118.8(6) . .
F3 C37 C38 120.9(7) . .
F3 C37 C36 119.3(7) . .
C38 C37 C36 119.9(5) . .
F4 C38 C37 118.8(6) . .
F4 C38 C39 121.5(7) . .
C37 C38 C39 119.7(6) . .
F5 C39 C38 118.6(7) . .
F5 C39 C34 120.1(7) . .
C38 C39 C34 121.3(7) . .
F1A C35A C36A 117.7(8) . .
F1A C35A C34 121.0(9) . .
C36A C35A C34 121.3(9) . .
F2A C36A C37A 118.7(7) . .
F2A C36A C35A 122.2(8) . .
C37A C36A C35A 119.1(8) . .
F3A C37A C38A 118.2(8) . .
F3A C37A C36A 121.8(8) . .
C38A C37A C36A 120.0(6) . .
F4A C38A C37A 121.2(7) . .
F4A C38A C39A 119.5(8) . .
C37A C38A C39A 119.3(8) . .
C34 C39A F5A 118.5(10) . .
C34 C39A C38A 124.1(10) . .
F5A C39A C38A 117.4(9) . .
C41 C40 C45 120.7(3) . .
C41 C40 C23 120.0(3) . .
C45 C40 C23 119.3(3) . .
C40 C41 C42 118.2(3) . .
C40 C41 C46 121.2(3) . .
C42 C41 C46 120.6(3) . .
C43 C42 C41 122.2(3) . .
C43 C42 H42 118.9 . .
C41 C42 H42 118.9 . .
C42 C43 C44 118.8(3) . .
C42 C43 C47 120.6(4) . .
C44 C43 C47 120.6(4) . .
C43 C44 C45 121.4(4) . .
C43 C44 H44 119.3 . .
C45 C44 H44 119.3 . .
C40 C45 C44 118.7(3) . .
C40 C45 C48 122.1(3) . .
C44 C45 C48 119.3(3) . .
C41 C46 H46A 109.5 . .
C41 C46 H46B 109.5 . .
H46A C46 H46B 109.5 . .
C41 C46 H46C 109.5 . .
H46A C46 H46C 109.5 . .
H46B C46 H46C 109.5 . .
C43 C47 H47A 109.5 . .
C43 C47 H47B 109.5 . .
H47A C47 H47B 109.5 . .
C43 C47 H47C 109.5 . .
H47A C47 H47C 109.5 . .
H47B C47 H47C 109.5 . .
C45 C48 H48A 109.5 . .
C45 C48 H48B 109.5 . .
H48A C48 H48B 109.5 . .
C45 C48 H48C 109.5 . .
H48A C48 H48C 109.5 . .
H48B C48 H48C 109.5 . .
C6 C1 C2 118.0(3) . .
C6 C1 Pd1 113.2(2) . .
C2 C1 Pd1 128.7(2) . .
C7 C12 C11 118.3(3) . .
C7 C12 Pd1 113.5(2) . .
C11 C12 Pd1 128.2(2) . .
C17 N1 C14 108.6(2) . .
C17 N1 Pd1 125.8(2) . .
C14 N1 Pd1 125.6(2) . .
C19 N2 C22 108.3(2) . .
C19 N2 Pd1 126.2(2) . .
C22 N2 Pd1 125.4(2) . .
C12 Pd1 C1 83.75(12) . .
C12 Pd1 N2 175.53(10) . .
C1 Pd1 N2 92.02(11) . .
C12 Pd1 N1 92.09(11) . .
C1 Pd1 N1 175.26(11) . .
N2 Pd1 N1 92.08(10) . .
Cl1 C49 Cl2 112.1(5) . .
Cl1 C49 H49A 109.2 . .
Cl2 C49 H49A 109.2 . .
Cl1 C49 H49B 109.2 . .
Cl2 C49 H49B 109.2 . .
H49A C49 H49B 107.9 . .
Cl1A C49A Cl2A 112.9(8) . .
Cl1A C49A H49C 109.0 . .
Cl2A C49A H49C 109.0 . .
Cl1A C49A H49D 109.0 . .
Cl2A C49A H49D 109.0 . .
H49C C49A H49D 107.8 . .
Cl3 C50 Cl4 112.8(4) . .
Cl3 C50 H50A 109.0 . .
Cl4 C50 H50A 109.0 . .
Cl3 C50 H50B 109.0 . .
Cl4 C50 H50B 109.0 . .
H50A C50 H50B 107.8 . .
Cl3A C50A Cl4A 112.4(10) . .
Cl3A C50A H50C 109.1 . .
Cl4A C50A H50C 109.1 . .
Cl3A C50A H50D 109.1 . .
Cl4A C50A H50D 109.1 . .
H50C C50A H50D 107.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C2 C1 1.417(4) .
C2 C3 1.438(4) .
C2 C23 1.440(4) .
C3 C4 1.359(4) .
C3 H3 0.9500 .
C4 C5 1.429(4) .
C4 H4 0.9500 .
C5 C6 1.407(4) .
C5 C24 1.435(4) 2
C6 C1 1.416(4) .
C6 C7 1.434(4) .
C7 C8 1.403(4) .
C7 C12 1.413(4) .
C8 C9 1.439(4) .
C8 C24 1.440(4) .
C9 C10 1.365(4) .
C9 H9 0.9500 .
C10 C11 1.431(4) .
C10 H10 0.9500 .
C11 C12 1.424(4) .
C11 C13 1.431(4) .
C13 C14 1.403(4) .
C13 C25 1.506(4) .
C14 N1 1.377(4) .
C14 C15 1.448(4) .
C15 C16 1.343(4) .
C15 H15 0.9500 .
C16 C17 1.451(4) .
C16 H16 0.9500 .
C17 N1 1.353(4) .
C17 C18 1.413(4) .
C18 C19 1.414(4) .
C18 C34 1.501(4) .
C19 N2 1.350(4) .
C19 C20 1.452(4) .
C20 C21 1.348(4) .
C20 H20 0.9500 .
C21 C22 1.447(4) .
C21 H21 0.9500 .
C22 N2 1.385(4) .
C22 C23 1.391(4) .
C23 C40 1.506(4) .
C24 C5 1.435(4) 2
C24 C24 1.450(6) 2
C25 C30 1.393(4) .
C25 C26 1.399(4) .
C26 C27 1.401(4) .
C26 C31 1.496(5) .
C27 C28 1.372(5) .
C27 H27 0.9500 .
C28 C29 1.390(5) .
C28 C32 1.516(4) .
C29 C30 1.393(4) .
C29 H29 0.9500 .
C30 C33 1.504(4) .
C31 H31A 0.9800 .
C31 H31B 0.9800 .
C31 H31C 0.9800 .
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 C35 1.320(11) .
C34 C39A 1.320(13) .
C34 C35A 1.435(14) .
C34 C39 1.441(11) .
C35 F1 1.350(7) .
C35 C36 1.383(7) .
C36 F2 1.334(7) .
C36 C37 1.372(9) .
C37 F3 1.338(6) .
C37 C38 1.370(9) .
C38 F4 1.342(7) .
C38 C39 1.373(7) .
C39 F5 1.337(7) .
C35A F1A 1.349(8) .
C35A C36A 1.377(8) .
C36A F2A 1.342(8) .
C36A C37A 1.374(9) .
C37A F3A 1.337(7) .
C37A C38A 1.370(9) .
C38A F4A 1.339(8) .
C38A C39A 1.380(8) .
C39A F5A 1.339(8) .
C40 C41 1.393(5) .
C40 C45 1.395(5) .
C41 C42 1.394(5) .
C41 C46 1.498(5) .
C42 C43 1.369(5) .
C42 H42 0.9500 .
C43 C44 1.377(6) .
C43 C47 1.529(5) .
C44 C45 1.398(5) .
C44 H44 0.9500 .
C45 C48 1.505(5) .
C46 H46A 0.9800 .
C46 H46B 0.9800 .
C46 H46C 0.9800 .
C47 H47A 0.9800 .
C47 H47B 0.9800 .
C47 H47C 0.9800 .
C48 H48A 0.9800 .
C48 H48B 0.9800 .
C48 H48C 0.9800 .
C1 Pd1 1.962(3) .
C12 Pd1 1.962(3) .
N1 Pd1 2.015(2) .
N2 Pd1 2.012(2) .
Cl1 C49 1.715(9) .
Cl2 C49 1.772(10) .
C49 H49A 0.9900 .
C49 H49B 0.9900 .
Cl1A C49A 1.712(12) .
Cl2A C49A 1.774(13) .
C49A H49C 0.9900 .
C49A H49D 0.9900 .
Cl3 C50 1.728(7) .
Cl4 C50 1.745(8) .
C50 H50A 0.9900 .
C50 H50B 0.9900 .
Cl3A C50A 1.726(11) .
Cl4A C50A 1.737(11) .
C50A H50C 0.9900 .
C50A H50D 0.9900 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
C1 C2 C3 C4 4.3(5) . .
C23 C2 C3 C4 -175.0(3) . .
C2 C3 C4 C5 1.0(5) . .
C3 C4 C5 C6 -7.1(4) . .
C3 C4 C5 C24 174.4(3) . 2
C4 C5 C6 C1 8.4(5) . .
C24 C5 C6 C1 -173.0(3) 2 .
C4 C5 C6 C7 -176.3(3) . .
C24 C5 C6 C7 2.3(4) 2 .
C5 C6 C7 C8 7.5(5) . .
C1 C6 C7 C8 -176.8(3) . .
C5 C6 C7 C12 -173.9(3) . .
C1 C6 C7 C12 1.9(4) . .
C12 C7 C8 C9 5.7(5) . .
C6 C7 C8 C9 -175.8(3) . .
C12 C7 C8 C24 -179.6(3) . .
C6 C7 C8 C24 -1.1(5) . .
C7 C8 C9 C10 -3.3(5) . .
C24 C8 C9 C10 -177.6(3) . .
C8 C9 C10 C11 -0.6(5) . .
C9 C10 C11 C12 2.6(5) . .
C9 C10 C11 C13 -179.7(3) . .
C12 C11 C13 C14 1.8(5) . .
C10 C11 C13 C14 -175.9(3) . .
C12 C11 C13 C25 -179.8(3) . .
C10 C11 C13 C25 2.5(4) . .
C11 C13 C14 N1 -1.5(5) . .
C25 C13 C14 N1 -179.9(3) . .
C11 C13 C14 C15 177.3(3) . .
C25 C13 C14 C15 -1.1(5) . .
N1 C14 C15 C16 1.2(4) . .
C13 C14 C15 C16 -177.8(3) . .
C14 C15 C16 C17 -1.0(4) . .
C15 C16 C17 N1 0.5(4) . .
C15 C16 C17 C18 -179.2(3) . .
N1 C17 C18 C19 0.2(5) . .
C16 C17 C18 C19 179.9(3) . .
N1 C17 C18 C34 179.0(3) . .
C16 C17 C18 C34 -1.3(5) . .
C17 C18 C19 N2 1.3(5) . .
C34 C18 C19 N2 -177.5(3) . .
C17 C18 C19 C20 178.2(3) . .
C34 C18 C19 C20 -0.6(5) . .
N2 C19 C20 C21 0.0(4) . .
C18 C19 C20 C21 -177.3(3) . .
C19 C20 C21 C22 0.6(4) . .
C20 C21 C22 N2 -1.0(4) . .
C20 C21 C22 C23 176.4(3) . .
N2 C22 C23 C2 -2.3(5) . .
C21 C22 C23 C2 -179.2(3) . .
N2 C22 C23 C40 175.2(3) . .
C21 C22 C23 C40 -1.7(5) . .
C1 C2 C23 C22 1.3(5) . .
C3 C2 C23 C22 -179.3(3) . .
C1 C2 C23 C40 -176.1(3) . .
C3 C2 C23 C40 3.2(4) . .
C7 C8 C24 C5 168.2(3) . 2
C9 C8 C24 C5 -17.7(5) . 2
C7 C8 C24 C24 -14.6(3) . 2
C9 C8 C24 C24 159.5(2) . 2
C14 C13 C25 C30 77.7(4) . .
C11 C13 C25 C30 -100.9(3) . .
C14 C13 C25 C26 -102.5(3) . .
C11 C13 C25 C26 79.0(4) . .
C30 C25 C26 C27 -2.5(4) . .
C13 C25 C26 C27 177.6(3) . .
C30 C25 C26 C31 177.8(3) . .
C13 C25 C26 C31 -2.0(5) . .
C25 C26 C27 C28 0.2(5) . .
C31 C26 C27 C28 179.8(3) . .
C26 C27 C28 C29 1.7(5) . .
C26 C27 C28 C32 -179.1(3) . .
C27 C28 C29 C30 -1.3(5) . .
C32 C28 C29 C30 179.5(3) . .
C28 C29 C30 C25 -0.9(5) . .
C28 C29 C30 C33 178.2(3) . .
C26 C25 C30 C29 2.9(5) . .
C13 C25 C30 C29 -177.3(3) . .
C26 C25 C30 C33 -176.2(3) . .
C13 C25 C30 C33 3.6(4) . .
C17 C18 C34 C35 -70.6(7) . .
C19 C18 C34 C35 108.3(6) . .
C17 C18 C34 C39A 109.2(8) . .
C19 C18 C34 C39A -71.9(9) . .
C17 C18 C34 C35A -71.8(6) . .
C19 C18 C34 C35A 107.1(6) . .
C17 C18 C34 C39 106.7(6) . .
C19 C18 C34 C39 -74.4(6) . .
C39 C34 C35 F1 179.9(6) . .
C18 C34 C35 F1 -2.8(6) . .
C39 C34 C35 C36 0.5(12) . .
C18 C34 C35 C36 177.9(4) . .
C34 C35 C36 F2 -179.7(7) . .
F1 C35 C36 F2 0.9(3) . .
C34 C35 C36 C37 -0.1(7) . .
F1 C35 C36 C37 -179.5(3) . .
F2 C36 C37 F3 -0.1(3) . .
C35 C36 C37 F3 -179.7(3) . .
F2 C36 C37 C38 179.9(4) . .
C35 C36 C37 C38 0.3(2) . .
F3 C37 C38 F4 -0.1(6) . .
C36 C37 C38 F4 179.9(3) . .
F3 C37 C38 C39 179.0(4) . .
C36 C37 C38 C39 -1.0(5) . .
F4 C38 C39 F5 -0.3(7) . .
C37 C38 C39 F5 -179.5(4) . .
F4 C38 C39 C34 -179.5(7) . .
C37 C38 C39 C34 1.4(9) . .
C35 C34 C39 F5 179.7(7) . .
C18 C34 C39 F5 2.2(7) . .
C35 C34 C39 C38 -1.2(12) . .
C18 C34 C39 C38 -178.7(5) . .
C39A C34 C35A F1A 177.8(7) . .
C18 C34 C35A F1A -1.4(6) . .
C39A C34 C35A C36A -3.9(14) . .
C18 C34 C35A C36A 176.9(4) . .
F1A C35A C36A F2A 0.8(4) . .
C34 C35A C36A F2A -177.6(7) . .
F1A C35A C36A C37A -179.6(3) . .
C34 C35A C36A C37A 2.0(7) . .
F2A C36A C37A F3A -0.2(4) . .
C35A C36A C37A F3A -179.9(3) . .
F2A C36A C37A C38A 179.9(4) . .
C35A C36A C37A C38A 0.2(3) . .
F3A C37A C38A F4A 0.0(6) . .
C36A C37A C38A F4A 179.9(4) . .
F3A C37A C38A C39A 179.5(5) . .
C36A C37A C38A C39A -0.6(6) . .
C35A C34 C39A F5A -178.4(7) . .
C18 C34 C39A F5A 0.6(10) . .
C35A C34 C39A C38A 3.7(15) . .
C18 C34 C39A C38A -177.3(5) . .
F4A C38A C39A C34 178.0(9) . .
C37A C38A C39A C34 -1.6(11) . .
F4A C38A C39A F5A 0.0(8) . .
C37A C38A C39A F5A -179.5(5) . .
C22 C23 C40 C41 104.6(4) . .
C2 C23 C40 C41 -77.7(4) . .
C22 C23 C40 C45 -77.1(4) . .
C2 C23 C40 C45 100.6(4) . .
C45 C40 C41 C42 -1.1(5) . .
C23 C40 C41 C42 177.2(3) . .
C45 C40 C41 C46 179.3(3) . .
C23 C40 C41 C46 -2.4(5) . .
C40 C41 C42 C43 0.7(5) . .
C46 C41 C42 C43 -179.8(4) . .
C41 C42 C43 C44 0.6(6) . .
C41 C42 C43 C47 -179.8(4) . .
C42 C43 C44 C45 -1.4(6) . .
C47 C43 C44 C45 179.0(4) . .
C41 C40 C45 C44 0.4(5) . .
C23 C40 C45 C44 -177.9(3) . .
C41 C40 C45 C48 -179.7(3) . .
C23 C40 C45 C48 2.1(5) . .
C43 C44 C45 C40 0.9(6) . .
C43 C44 C45 C48 -179.1(4) . .
C5 C6 C1 C2 -3.3(5) . .
C7 C6 C1 C2 -178.9(3) . .
C5 C6 C1 Pd1 173.2(2) . .
C7 C6 C1 Pd1 -2.4(4) . .
C3 C2 C1 C6 -3.1(4) . .
C23 C2 C1 C6 176.2(3) . .
C3 C2 C1 Pd1 -179.0(2) . .
C23 C2 C1 Pd1 0.3(5) . .
C8 C7 C12 C11 -3.8(5) . .
C6 C7 C12 C11 177.6(3) . .
C8 C7 C12 Pd1 178.1(3) . .
C6 C7 C12 Pd1 -0.5(3) . .
C13 C11 C12 C7 -178.1(3) . .
C10 C11 C12 C7 -0.5(4) . .
C13 C11 C12 Pd1 -0.4(5) . .
C10 C11 C12 Pd1 177.3(2) . .
C18 C17 N1 C14 -180.0(3) . .
C16 C17 N1 C14 0.3(3) . .
C18 C17 N1 Pd1 -1.7(4) . .
C16 C17 N1 Pd1 178.6(2) . .
C13 C14 N1 C17 178.1(3) . .
C15 C14 N1 C17 -0.9(3) . .
C13 C14 N1 Pd1 -0.2(4) . .
C15 C14 N1 Pd1 -179.2(2) . .
C18 C19 N2 C22 176.8(3) . .
C20 C19 N2 C22 -0.6(4) . .
C18 C19 N2 Pd1 -1.1(5) . .
C20 C19 N2 Pd1 -178.4(2) . .
C23 C22 N2 C19 -176.4(3) . .
C21 C22 N2 C19 0.9(4) . .
C23 C22 N2 Pd1 1.4(5) . .
C21 C22 N2 Pd1 178.8(2) . .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.250 0.250 0.500 111 10 ' '
2 0.750 0.250 0.000 111 10 ' '
3 0.225 0.173 0.726 9 0 ' '
4 0.775 0.173 0.774 9 0 ' '
5 0.275 0.327 0.274 8 0 ' '
6 0.725 0.327 0.226 8 0 ' '
7 0.250 0.750 0.000 111 10 ' '
8 0.750 0.750 0.500 111 10 ' '
9 0.275 0.673 0.774 9 0 ' '
10 0.725 0.673 0.726 9 0 ' '
11 0.225 0.827 0.226 8 0 ' '
12 0.775 0.827 0.274 8 0 ' '
