#------------------------------------------------------------------------------
#$Date: 2025-08-22 10:56:18 +0200 (Fri 22 de Aug de 2025) $
#$Revision: 301860 $
#$URL: svn://www.crystallography.net/cod/cif/7/12/07/7120741.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_7120741
loop_
_publ_author_name
'Löffler, Susanne'
'Wuttke, Axel'
'Zhang, Bo'
'Holstein, Julian J.'
'Mata, Ricardo A.'
'Clever, Guido H.'
_publ_section_title
;
 Influence of Size, Shape, Heteroatom Content and Dispersive Contributions
 on Guest Binding in a Coordination Cage
;
_journal_name_full               'Chem. Commun.'
_journal_paper_doi               10.1039/C7CC04855F
_journal_year                    2017
_chemical_formula_moiety
'4(C66 H54 N6 O2), C6 H12 N2, 4Pd, 3(BF4), 2Cl, I, [+ solvent]'
_chemical_formula_sum            'C270 H228 B3 Cl2 F12 I N26 O8 Pd4'
_chemical_formula_weight         4848.60
_chemical_properties_physical    ', Air-sensitive'
_space_group_crystal_system      tetragonal
_space_group_IT_number           130
_space_group_name_Hall           '-P 4a 2ac'
_space_group_name_H-M_alt        'P 4/n c c'
_symmetry_space_group_name_Hall  '-P 4a 2ac'
_symmetry_space_group_name_H-M   'P 4/n c c :2'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-06-19 deposited with the CCDC.
2017-10-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.064(3)
_cell_length_b                   22.064(3)
_cell_length_c                   62.075(12)
_cell_measurement_reflns_used    249159
_cell_measurement_temperature    80(2)
_cell_measurement_theta_max      17.631
_cell_measurement_theta_min      0.520
_cell_volume                     30219(8)
_computing_cell_refinement       'XDS (Kabsch, 2010)'
_computing_data_collection       'costum designed P11 GUI'
_computing_data_reduction        'XDS (Kabsch, 2010)'
_computing_molecular_graphics    'shelXle (Huebschle, 2014)'
_computing_publication_material  'enCIFer 1.3, CCDC, 2008'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT(Sheldrick, 2015)'
_diffrn_ambient_temperature      80(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type
'Pilatus 6M fast, High Precision 1-Axis Goniostat with sample changing robot'
_diffrn_measurement_method       '360° π scan'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.5636
_diffrn_reflns_av_R_equivalents  0.0622
_diffrn_reflns_av_unetI/netI     0.0165
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       66
_diffrn_reflns_limit_l_min       -66
_diffrn_reflns_number            249159
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        17.631
_diffrn_reflns_theta_max         17.631
_diffrn_reflns_theta_min         0.520
_diffrn_source                   'P11@PETRA III, DESY, Hamburg, Germany'
_exptl_absorpt_coefficient_mu    0.224
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.066
_exptl_crystal_description       plate
_exptl_crystal_F_000             9952
_exptl_crystal_recrystallization_method
'Crystallized from slow diffusion of Ethanol into a saturated solution of cage in Acetonitrile.'
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.020
_refine_diff_density_max         1.664
_refine_diff_density_min         -0.790
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.632
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     790
_refine_ls_number_reflns         9732
_refine_ls_number_restraints     1644
_refine_ls_restrained_S_all      1.673
_refine_ls_R_factor_all          0.1132
_refine_ls_R_factor_gt           0.0950
_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          0.3564
_refine_ls_wR_factor_ref         0.3840
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6813
_reflns_number_total             9732
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7cc04855f2.cif
_cod_data_source_block           sl324a_sq
_cod_original_cell_volume        30219(10)
_cod_database_code               7120741
_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.
;
_shelx_estimated_absorpt_t_min   0.957
_shelx_estimated_absorpt_t_max   0.996
_computing_refinement_gui        'shelXle (Huebschle, 2014)'
_computing_ligand_restraints
'Grade Web Server, http://grade.globalphasing.org'
_computing_molecular_model       'DSR (Kratzert, 2015)'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-y+1/2, x, z'
'y, -x+1/2, z'
'-x, y+1/2, -z+1/2'
'x+1/2, -y, -z+1/2'
'y+1/2, x+1/2, -z+1/2'
'-y, -x, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'y-1/2, -x, -z'
'-y, x-1/2, -z'
'x, -y-1/2, z-1/2'
'-x-1/2, y, z-1/2'
'-y-1/2, -x-1/2, z-1/2'
'y, x, 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
I1 I 0.7500 0.7500 0.38552(2) 0.1004(5) Uani 1 4 d S T P . .
Pd1 Pd 0.7500 0.7500 0.44334(2) 0.0863(5) Uani 1 4 d S T P . .
Pd2 Pd 0.7500 0.7500 0.72410(2) 0.0774(5) Uani 1 4 d S T P . .
Pd3 Pd 0.7500 0.7500 0.54796(2) 0.0693(4) Uani 1 4 d S T P . .
Pd4 Pd 0.7500 0.7500 0.82721(2) 0.0884(5) Uani 1 4 d S T P . .
O1_1 O 0.5871(2) 0.6925(2) 0.68628(7) 0.1029(15) Uani 1 1 d D U . . .
N1_1 N 0.6653(3) 0.7144(3) 0.82602(7) 0.1003(16) Uani 1 1 d D U . . .
C1_1 C 0.6358(3) 0.7140(4) 0.80718(9) 0.1027(19) Uani 1 1 d D U . . .
H1_1 H 0.6550 0.7325 0.7952 0.123 Uiso 1 1 calc R U . . .
N2_1 N 0.4000(2) 0.6947(3) 0.68709(7) 0.0906(14) Uani 1 1 d D U . . .
C2_1 C 0.5795(3) 0.6887(3) 0.80399(9) 0.1057(19) Uani 1 1 d D U . . .
N3_1 N 0.6634(2) 0.7179(2) 0.54876(7) 0.0772(13) Uani 1 1 d D U . . .
C3_1 C 0.5519(4) 0.6633(4) 0.82215(10) 0.117(2) Uani 1 1 d D U . . .
H3_1 H 0.5128 0.6457 0.8210 0.140 Uiso 1 1 calc R U . . .
C4_1 C 0.5809(4) 0.6637(4) 0.84149(11) 0.121(2) Uani 1 1 d D U . . .
H4_1 H 0.5621 0.6463 0.8538 0.146 Uiso 1 1 calc R U . . .
C5_1 C 0.6378(3) 0.6896(4) 0.84321(10) 0.114(2) Uani 1 1 d D U . . .
H5_1 H 0.6578 0.6898 0.8568 0.137 Uiso 1 1 calc R U . . .
C6_1 C 0.5495(3) 0.6896(4) 0.78349(9) 0.110(2) Uani 1 1 d D U . . .
C7_1 C 0.5272(3) 0.6924(4) 0.76607(9) 0.109(2) Uani 1 1 d D U . . .
C8_1 C 0.4963(3) 0.6949(3) 0.74570(8) 0.1032(18) Uani 1 1 d D U . . .
C9_1 C 0.4322(3) 0.6946(3) 0.74516(9) 0.1032(19) Uani 1 1 d D U . . .
H9_1 H 0.4102 0.6939 0.7583 0.124 Uiso 1 1 calc R U . . .
C10_1 C 0.4017(3) 0.6951(3) 0.72617(8) 0.0976(18) Uani 1 1 d D U . . .
H10_1 H 0.3587 0.6954 0.7263 0.117 Uiso 1 1 calc R U . . .
C11_1 C 0.4323(3) 0.6953(3) 0.70642(8) 0.0911(16) Uani 1 1 d D U . . .
C12_1 C 0.4960(3) 0.6953(3) 0.70661(8) 0.0939(17) Uani 1 1 d D U . . .
C13_1 C 0.5269(3) 0.6955(3) 0.72626(8) 0.1002(19) Uani 1 1 d D U . . .
H13_1 H 0.5700 0.6961 0.7263 0.120 Uiso 1 1 calc R U . . .
C14_1 C 0.5314(3) 0.6926(3) 0.68652(9) 0.0921(17) Uani 1 1 d D U . . .
C15_1 C 0.4944(3) 0.6895(3) 0.66681(8) 0.0894(16) Uani 1 1 d D U . . .
C16_1 C 0.4312(3) 0.6901(3) 0.66760(8) 0.0897(16) Uani 1 1 d D U . . .
C17_1 C 0.5243(3) 0.6864(3) 0.64720(8) 0.0929(18) Uani 1 1 d D U . . .
H17_1 H 0.5673 0.6846 0.6470 0.111 Uiso 1 1 calc R U . . .
C18_1 C 0.4922(3) 0.6861(3) 0.62772(8) 0.0949(17) Uani 1 1 d D U . . .
C19_1 C 0.4301(3) 0.6865(3) 0.62876(9) 0.0970(18) Uani 1 1 d D U . . .
H19_1 H 0.4074 0.6858 0.6157 0.116 Uiso 1 1 calc R U . . .
C20_1 C 0.3997(3) 0.6878(3) 0.64806(8) 0.0958(18) Uani 1 1 d D U . . .
H20_1 H 0.3566 0.6871 0.6481 0.115 Uiso 1 1 calc R U . . .
C21_1 C 0.5243(3) 0.6870(3) 0.60751(9) 0.0926(18) Uani 1 1 d D U . . .
C22_1 C 0.5480(3) 0.6877(3) 0.59041(8) 0.0892(17) Uani 1 1 d D U . . .
C23_1 C 0.5766(3) 0.6911(3) 0.56968(8) 0.0853(16) Uani 1 1 d D U . . .
C24_1 C 0.6356(3) 0.7128(3) 0.56766(8) 0.0787(15) Uani 1 1 d D U . . .
H24_1 H 0.6568 0.7245 0.5803 0.094 Uiso 1 1 calc R U . . .
C25_1 C 0.6341(3) 0.7015(3) 0.53081(9) 0.0867(17) Uani 1 1 d D U . . .
H25_1 H 0.6540 0.7054 0.5173 0.104 Uiso 1 1 calc R U . . .
C26_1 C 0.5757(3) 0.6792(3) 0.53140(9) 0.0971(18) Uani 1 1 d D U . . .
H26_1 H 0.5559 0.6670 0.5185 0.117 Uiso 1 1 calc R U . . .
C27_1 C 0.5466(3) 0.6749(3) 0.55088(9) 0.0962(19) Uani 1 1 d D U . . .
H27_1 H 0.5059 0.6608 0.5515 0.115 Uiso 1 1 calc R U . . .
C28_1 C 0.3337(3) 0.6961(3) 0.68746(11) 0.0992(19) Uani 1 1 d D U . . .
H28A_1 H 0.3191 0.7188 0.6747 0.119 Uiso 1 1 calc R U . . .
H28B_1 H 0.3202 0.7182 0.7005 0.119 Uiso 1 1 calc R U . . .
C29_1 C 0.3052(3) 0.6338(4) 0.68742(12) 0.114(2) Uani 1 1 d D U . . .
H29A_1 H 0.3206 0.6110 0.6748 0.137 Uiso 1 1 calc R U . . .
H29B_1 H 0.3183 0.6120 0.7006 0.137 Uiso 1 1 calc R U . . .
C30_1 C 0.2368(4) 0.6338(5) 0.68663(19) 0.152(3) Uani 1 1 d D U . . .
H30A_1 H 0.2231 0.6517 0.6728 0.183 Uiso 1 1 calc R U . . .
H30B_1 H 0.2208 0.6593 0.6985 0.183 Uiso 1 1 calc R U . . .
C31_1 C 0.2118(6) 0.5703(6) 0.6887(2) 0.202(4) Uani 1 1 d D U . . .
H31A_1 H 0.2330 0.5460 0.6777 0.242 Uiso 1 1 calc R U . . .
H31B_1 H 0.2262 0.5552 0.7028 0.242 Uiso 1 1 calc R U . . .
C32_1 C 0.1474(6) 0.5526(7) 0.6874(3) 0.237(5) Uani 1 1 d D U . . .
H32A_1 H 0.1292 0.5697 0.6741 0.284 Uiso 1 1 calc R U . . .
H32B_1 H 0.1250 0.5688 0.6999 0.284 Uiso 1 1 calc R U . . .
C33_1 C 0.1429(8) 0.4814(8) 0.6869(3) 0.280(7) Uani 1 1 d D U . . .
H33A_1 H 0.1002 0.4693 0.6860 0.421 Uiso 1 1 calc R U . . .
H33B_1 H 0.1648 0.4657 0.6744 0.421 Uiso 1 1 calc R U . . .
H33C_1 H 0.1607 0.4648 0.7001 0.421 Uiso 1 1 calc R U . . .
O1_2 O 0.5977(2) 0.8313(2) 0.58605(7) 0.1022(15) Uani 1 1 d D U . . .
N1_2 N 0.6697(2) 0.7953(3) 0.72319(7) 0.0872(14) Uani 1 1 d D U . . .
C1_2 C 0.6419(3) 0.8031(3) 0.70440(9) 0.0861(17) Uani 1 1 d D U . . .
H1_2 H 0.6602 0.7873 0.6917 0.103 Uiso 1 1 calc R U . . .
N2_2 N 0.4115(3) 0.8383(3) 0.58507(8) 0.128(2) Uani 1 1 d D U . . .
C2_2 C 0.5867(3) 0.8338(3) 0.70259(8) 0.0989(18) Uani 1 1 d D U . . .
N3_2 N 0.6681(2) 0.7918(3) 0.44474(7) 0.0932(15) Uani 1 1 d D U . . .
C3_2 C 0.5603(3) 0.8560(4) 0.72107(10) 0.119(2) Uani 1 1 d D U . . .
H3_2 H 0.5228 0.8771 0.7204 0.143 Uiso 1 1 calc R U . . .
C4_2 C 0.5894(3) 0.8469(4) 0.74082(10) 0.119(2) Uani 1 1 d D U . . .
H4_2 H 0.5718 0.8617 0.7538 0.143 Uiso 1 1 calc R U . . .
C5_2 C 0.6440(3) 0.8162(4) 0.74128(10) 0.1040(19) Uani 1 1 d D U . . .
H5_2 H 0.6637 0.8099 0.7547 0.125 Uiso 1 1 calc R U . . .
C6_2 C 0.5596(3) 0.8406(4) 0.68174(9) 0.102(2) Uani 1 1 d D U . . .
C7_2 C 0.5357(3) 0.8441(3) 0.66461(9) 0.0988(19) Uani 1 1 d D U . . .
C8_2 C 0.5037(3) 0.8450(3) 0.64441(8) 0.0962(17) Uani 1 1 d D U . . .
C9_2 C 0.4409(3) 0.8466(3) 0.64382(10) 0.1031(19) Uani 1 1 d D U . . .
H9_2 H 0.4187 0.8498 0.6569 0.124 Uiso 1 1 calc R U . . .
C10_2 C 0.4098(3) 0.8435(4) 0.62414(9) 0.111(2) Uani 1 1 d D U . . .
H10_2 H 0.3667 0.8432 0.6240 0.133 Uiso 1 1 calc R U . . .
C11_2 C 0.4417(3) 0.8409(3) 0.60479(9) 0.1078(19) Uani 1 1 d D U . . .
C12_2 C 0.5051(3) 0.8398(3) 0.60548(9) 0.0957(17) Uani 1 1 d D U . . .
C13_2 C 0.5353(3) 0.8417(3) 0.62514(8) 0.0926(18) Uani 1 1 d D U . . .
H13_2 H 0.5783 0.8408 0.6254 0.111 Uiso 1 1 calc R U . . .
C14_2 C 0.5420(3) 0.8363(3) 0.58562(9) 0.0934(18) Uani 1 1 d D U . . .
C15_2 C 0.5070(3) 0.8351(3) 0.56547(9) 0.1026(18) Uani 1 1 d D U . . .
C16_2 C 0.4433(3) 0.8367(4) 0.56576(9) 0.119(2) Uani 1 1 d D U . . .
C17_2 C 0.5377(3) 0.8334(3) 0.54593(9) 0.105(2) Uani 1 1 d D U . . .
H17_2 H 0.5807 0.8318 0.5460 0.126 Uiso 1 1 calc R U . . .
C18_2 C 0.5073(3) 0.8338(3) 0.52637(8) 0.108(2) Uani 1 1 d D U . . .
C19_2 C 0.4444(3) 0.8358(4) 0.52691(11) 0.131(2) Uani 1 1 d D U . . .
H19_2 H 0.4224 0.8359 0.5137 0.157 Uiso 1 1 calc R U . . .
C20_2 C 0.4132(3) 0.8379(5) 0.54604(10) 0.136(3) Uani 1 1 d D U . . .
H20_2 H 0.3702 0.8401 0.5458 0.163 Uiso 1 1 calc R U . . .
C21_2 C 0.5383(3) 0.8324(4) 0.50594(9) 0.112(2) Uani 1 1 d D U . . .
C22_2 C 0.5595(3) 0.8291(4) 0.48834(9) 0.105(2) Uani 1 1 d D U . . .
C23_2 C 0.5858(3) 0.8249(3) 0.46718(9) 0.1025(18) Uani 1 1 d D U . . .
C24_2 C 0.6420(3) 0.7989(3) 0.46410(9) 0.0930(18) Uani 1 1 d D U . . .
H24_2 H 0.6635 0.7851 0.4764 0.112 Uiso 1 1 calc R U . . .
C25_2 C 0.6377(3) 0.8126(3) 0.42767(10) 0.106(2) Uani 1 1 d D U . . .
H25_2 H 0.6559 0.8086 0.4139 0.127 Uiso 1 1 calc R U . . .
C26_2 C 0.5806(3) 0.8398(4) 0.42891(10) 0.115(2) Uani 1 1 d D U . . .
H26_2 H 0.5605 0.8541 0.4164 0.138 Uiso 1 1 calc R U . . .
C27_2 C 0.5548(3) 0.8450(4) 0.44887(9) 0.111(2) Uani 1 1 d D U . . .
H27_2 H 0.5156 0.8624 0.4503 0.133 Uiso 1 1 calc R U . . .
C28_2 C 0.3446(4) 0.8424(6) 0.58457(16) 0.185(3) Uani 1 1 d D U . . .
H28A_2 H 0.3283 0.8266 0.5983 0.222 Uiso 1 1 calc R U . . .
H28B_2 H 0.3292 0.8161 0.5729 0.222 Uiso 1 1 calc R U . . .
C29_2 C 0.3214(7) 0.9048(7) 0.5812(2) 0.233(4) Uani 1 1 d D U . . .
H29A_2 H 0.3379 0.9190 0.5673 0.279 Uiso 1 1 calc R U . . .
H29B_2 H 0.2769 0.9014 0.5794 0.279 Uiso 1 1 calc R U . . .
C30_2 C 0.3320(8) 0.9536(7) 0.5970(3) 0.268(5) Uani 1 1 d D U . . .
H30A_2 H 0.3762 0.9613 0.5975 0.322 Uiso 1 1 calc R U . . .
H30B_2 H 0.3202 0.9381 0.6113 0.322 Uiso 1 1 calc R U . . .
C31_2 C 0.3004(10) 1.0150(8) 0.5938(3) 0.296(6) Uani 1 1 d D U . . .
H31A_2 H 0.2567 1.0080 0.5912 0.356 Uiso 1 1 calc R U . . .
H31B_2 H 0.3175 1.0352 0.5810 0.356 Uiso 1 1 calc R U . . .
C32_2 C 0.3078(11) 1.0572(10) 0.6136(3) 0.312(6) Uani 1 1 d D U . . .
H32A_2 H 0.2959 1.0987 0.6092 0.375 Uiso 1 1 calc R U . . .
H32B_2 H 0.3513 1.0584 0.6175 0.375 Uiso 1 1 calc R U . . .
C33_2 C 0.2711(13) 1.0400(14) 0.6340(3) 0.366(10) Uani 1 1 d D U . . .
H33A_2 H 0.2791 1.0696 0.6454 0.550 Uiso 1 1 calc R U . . .
H33B_2 H 0.2278 1.0399 0.6305 0.550 Uiso 1 1 calc R U . . .
H33C_2 H 0.2833 0.9995 0.6388 0.550 Uiso 1 1 calc R U . . .
Cl1_3 Cl 0.7500 0.7500 0.77325(6) 0.0887(12) Uani 1 4 d S T P . .
Cl2_3 Cl 0.7500 0.7500 0.49867(6) 0.0781(10) Uani 1 4 d S T P . .
N1_4 N 0.7476(12) 0.7494(15) 0.65687(16) 0.074(2) Uani 0.25 1 d D U P A -1
C1_4 C 0.8079(16) 0.768(4) 0.6491(4) 0.076(4) Uani 0.25 1 d D U P A -1
H1A_4 H 0.8391 0.7401 0.6546 0.091 Uiso 0.25 1 calc R U P A -1
H1B_4 H 0.8173 0.8094 0.6545 0.091 Uiso 0.25 1 calc R U P A -1
N2_4 N 0.7505(13) 0.7511(12) 0.61507(15) 0.073(3) Uani 0.25 1 d D U P A -1
C2_4 C 0.8096(15) 0.769(5) 0.6244(4) 0.074(4) Uani 0.25 1 d D U P A -1
H2A_4 H 0.8206 0.8098 0.6193 0.089 Uiso 0.25 1 calc R U P A -1
H2B_4 H 0.8412 0.7402 0.6194 0.089 Uiso 0.25 1 calc R U P A -1
C3_4 C 0.734(4) 0.6886(10) 0.6481(4) 0.075(4) Uani 0.25 1 d D U P A -1
H3A_4 H 0.6931 0.6754 0.6532 0.090 Uiso 0.25 1 calc R U P A -1
H3B_4 H 0.7640 0.6590 0.6534 0.090 Uiso 0.25 1 calc R U P A -1
C4_4 C 0.735(5) 0.6906(13) 0.6235(4) 0.074(4) Uani 0.25 1 d D U P A -1
H4A_4 H 0.7642 0.6606 0.6182 0.089 Uiso 0.25 1 calc R U P A -1
H4B_4 H 0.6941 0.6790 0.6180 0.089 Uiso 0.25 1 calc R U P A -1
C5_4 C 0.702(3) 0.792(3) 0.6483(4) 0.074(4) Uani 0.25 1 d D U P A -1
H5A_4 H 0.7087 0.8328 0.6542 0.089 Uiso 0.25 1 calc R U P A -1
H5B_4 H 0.6606 0.7785 0.6529 0.089 Uiso 0.25 1 calc R U P A -1
C6_4 C 0.705(4) 0.794(4) 0.6237(4) 0.075(4) Uani 0.25 1 d D U P A -1
H6A_4 H 0.6645 0.7832 0.6177 0.090 Uiso 0.25 1 calc R U P A -1
H6B_4 H 0.7148 0.8353 0.6190 0.090 Uiso 0.25 1 calc R U P A -1
B1 B 0.2500 0.7500 0.7500 0.054(3) Uiso 1 4 d DS . P . .
F2 F 0.2958(3) 0.7493(2) 0.76110(9) 0.202(4) Uani 1 1 d D . . . .
B3 B 0.2500 0.7500 0.62735(15) 0.055(2) Uiso 1 2 d DS . P . .
F3 F 0.2678(4) 0.7906(4) 0.63614(13) 0.294(6) Uani 1 1 d D . . . .
F4 F 0.2912(3) 0.7332(5) 0.61324(9) 0.246(5) Uani 1 1 d D . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0015 0.0010 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0034 0.0020 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0062 0.0037 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -1.8919 0.6722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1026 0.1009 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0005 0.0004 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0103 0.0063 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.8452 1.2180 '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'
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
N3_2 Pd1 N3_2 89.897(12) . 4_565
N3_2 Pd1 N3_2 89.896(12) . 3_655
N3_2 Pd1 N3_2 175.1(3) 4_565 3_655
N3_2 Pd1 N3_2 175.1(3) . 2_665
N3_2 Pd1 N3_2 89.896(12) 4_565 2_665
N3_2 Pd1 N3_2 89.896(12) 3_655 2_665
N1_2 Pd2 N1_2 176.8(3) 4_565 3_655
N1_2 Pd2 N1_2 89.955(9) 4_565 2_665
N1_2 Pd2 N1_2 89.955(8) 3_655 2_665
N1_2 Pd2 N1_2 89.956(8) 4_565 .
N1_2 Pd2 N1_2 89.955(9) 3_655 .
N1_2 Pd2 N1_2 176.8(3) 2_665 .
N3_1 Pd3 N3_1 89.966(6) 2_665 4_565
N3_1 Pd3 N3_1 89.966(6) 2_665 3_655
N3_1 Pd3 N3_1 177.2(2) 4_565 3_655
N3_1 Pd3 N3_1 177.2(2) 2_665 .
N3_1 Pd3 N3_1 89.964(7) 4_565 .
N3_1 Pd3 N3_1 89.968(7) 3_655 .
N1_1 Pd4 N1_1 175.8(3) . 2_665
N1_1 Pd4 N1_1 89.926(11) . 3_655
N1_1 Pd4 N1_1 89.925(11) 2_665 3_655
N1_1 Pd4 N1_1 89.923(11) . 4_565
N1_1 Pd4 N1_1 89.925(11) 2_665 4_565
N1_1 Pd4 N1_1 175.8(3) 3_655 4_565
C1_1 N1_1 C5_1 118.1(6) . .
C1_1 N1_1 Pd4 118.8(4) . .
C5_1 N1_1 Pd4 123.0(4) . .
N1_1 C1_1 C2_1 124.6(6) . .
N1_1 C1_1 H1_1 117.7 . .
C2_1 C1_1 H1_1 117.7 . .
C16_1 N2_1 C11_1 119.5(5) . .
C16_1 N2_1 C28_1 120.6(5) . .
C11_1 N2_1 C28_1 119.8(5) . .
C1_1 C2_1 C3_1 116.0(5) . .
C1_1 C2_1 C6_1 122.6(6) . .
C3_1 C2_1 C6_1 121.4(6) . .
C24_1 N3_1 C25_1 119.3(5) . .
C24_1 N3_1 Pd3 118.9(4) . .
C25_1 N3_1 Pd3 121.8(4) . .
C4_1 C3_1 C2_1 120.3(7) . .
C4_1 C3_1 H3_1 119.9 . .
C2_1 C3_1 H3_1 119.9 . .
C3_1 C4_1 C5_1 119.9(6) . .
C3_1 C4_1 H4_1 120.1 . .
C5_1 C4_1 H4_1 120.1 . .
N1_1 C5_1 C4_1 121.1(6) . .
N1_1 C5_1 H5_1 119.5 . .
C4_1 C5_1 H5_1 119.5 . .
C7_1 C6_1 C2_1 176.3(8) . .
C6_1 C7_1 C8_1 176.1(8) . .
C13_1 C8_1 C9_1 117.9(5) . .
C13_1 C8_1 C7_1 122.5(6) . .
C9_1 C8_1 C7_1 119.6(5) . .
C10_1 C9_1 C8_1 121.1(6) . .
C10_1 C9_1 H9_1 119.5 . .
C8_1 C9_1 H9_1 119.5 . .
C9_1 C10_1 C11_1 121.4(6) . .
C9_1 C10_1 H10_1 119.3 . .
C11_1 C10_1 H10_1 119.3 . .
N2_1 C11_1 C10_1 120.4(5) . .
N2_1 C11_1 C12_1 121.2(5) . .
C10_1 C11_1 C12_1 118.4(5) . .
C13_1 C12_1 C11_1 119.7(5) . .
C13_1 C12_1 C14_1 118.8(5) . .
C11_1 C12_1 C14_1 121.5(5) . .
C8_1 C13_1 C12_1 121.6(6) . .
C8_1 C13_1 H13_1 119.2 . .
C12_1 C13_1 H13_1 119.2 . .
O1_1 C14_1 C12_1 122.7(5) . .
O1_1 C14_1 C15_1 123.0(5) . .
C12_1 C14_1 C15_1 114.3(5) . .
C17_1 C15_1 C16_1 120.5(5) . .
C17_1 C15_1 C14_1 117.9(5) . .
C16_1 C15_1 C14_1 121.6(5) . .
C15_1 C16_1 N2_1 121.7(5) . .
C15_1 C16_1 C20_1 117.8(5) . .
N2_1 C16_1 C20_1 120.5(5) . .
C15_1 C17_1 C18_1 121.1(5) . .
C15_1 C17_1 H17_1 119.4 . .
C18_1 C17_1 H17_1 119.4 . .
C19_1 C18_1 C17_1 117.6(5) . .
C19_1 C18_1 C21_1 122.1(5) . .
C17_1 C18_1 C21_1 120.2(5) . .
C20_1 C19_1 C18_1 122.0(6) . .
C20_1 C19_1 H19_1 119.0 . .
C18_1 C19_1 H19_1 119.0 . .
C19_1 C20_1 C16_1 120.9(6) . .
C19_1 C20_1 H20_1 119.5 . .
C16_1 C20_1 H20_1 119.5 . .
C22_1 C21_1 C18_1 176.8(7) . .
C21_1 C22_1 C23_1 177.9(8) . .
C27_1 C23_1 C24_1 117.3(5) . .
C27_1 C23_1 C22_1 122.1(5) . .
C24_1 C23_1 C22_1 120.6(5) . .
N3_1 C24_1 C23_1 122.7(5) . .
N3_1 C24_1 H24_1 118.7 . .
C23_1 C24_1 H24_1 118.7 . .
N3_1 C25_1 C26_1 121.7(5) . .
N3_1 C25_1 H25_1 119.1 . .
C26_1 C25_1 H25_1 119.1 . .
C27_1 C26_1 C25_1 118.9(5) . .
C27_1 C26_1 H26_1 120.5 . .
C25_1 C26_1 H26_1 120.5 . .
C26_1 C27_1 C23_1 120.0(6) . .
C26_1 C27_1 H27_1 120.0 . .
C23_1 C27_1 H27_1 120.0 . .
N2_1 C28_1 C29_1 113.4(6) . .
N2_1 C28_1 H28A_1 108.9 . .
C29_1 C28_1 H28A_1 108.9 . .
N2_1 C28_1 H28B_1 108.9 . .
C29_1 C28_1 H28B_1 108.9 . .
H28A_1 C28_1 H28B_1 107.7 . .
C30_1 C29_1 C28_1 114.5(7) . .
C30_1 C29_1 H29A_1 108.6 . .
C28_1 C29_1 H29A_1 108.6 . .
C30_1 C29_1 H29B_1 108.6 . .
C28_1 C29_1 H29B_1 108.6 . .
H29A_1 C29_1 H29B_1 107.6 . .
C29_1 C30_1 C31_1 111.2(9) . .
C29_1 C30_1 H30A_1 109.4 . .
C31_1 C30_1 H30A_1 109.4 . .
C29_1 C30_1 H30B_1 109.4 . .
C31_1 C30_1 H30B_1 109.4 . .
H30A_1 C30_1 H30B_1 108.0 . .
C32_1 C31_1 C30_1 126.3(13) . .
C32_1 C31_1 H31A_1 105.7 . .
C30_1 C31_1 H31A_1 105.7 . .
C32_1 C31_1 H31B_1 105.7 . .
C30_1 C31_1 H31B_1 105.7 . .
H31A_1 C31_1 H31B_1 106.2 . .
C31_1 C32_1 C33_1 109.1(13) . .
C31_1 C32_1 H32A_1 109.9 . .
C33_1 C32_1 H32A_1 109.9 . .
C31_1 C32_1 H32B_1 109.9 . .
C33_1 C32_1 H32B_1 109.9 . .
H32A_1 C32_1 H32B_1 108.3 . .
C32_1 C33_1 H33A_1 109.5 . .
C32_1 C33_1 H33B_1 109.5 . .
H33A_1 C33_1 H33B_1 109.5 . .
C32_1 C33_1 H33C_1 109.5 . .
H33A_1 C33_1 H33C_1 109.5 . .
H33B_1 C33_1 H33C_1 109.5 . .
C1_2 N1_2 C5_2 119.7(5) . .
C1_2 N1_2 Pd2 119.3(4) . .
C5_2 N1_2 Pd2 121.0(4) . .
N1_2 C1_2 C2_2 122.4(5) . .
N1_2 C1_2 H1_2 118.8 . .
C2_2 C1_2 H1_2 118.8 . .
C16_2 N2_2 C11_2 121.1(5) . .
C16_2 N2_2 C28_2 119.2(6) . .
C11_2 N2_2 C28_2 119.5(6) . .
C3_2 C2_2 C1_2 118.3(5) . .
C3_2 C2_2 C6_2 122.6(6) . .
C1_2 C2_2 C6_2 119.1(5) . .
C25_2 N3_2 C24_2 117.0(6) . .
C25_2 N3_2 Pd1 124.7(4) . .
C24_2 N3_2 Pd1 118.2(4) . .
C2_2 C3_2 C4_2 119.0(6) . .
C2_2 C3_2 H3_2 120.5 . .
C4_2 C3_2 H3_2 120.5 . .
C5_2 C4_2 C3_2 119.3(6) . .
C5_2 C4_2 H4_2 120.4 . .
C3_2 C4_2 H4_2 120.4 . .
N1_2 C5_2 C4_2 121.4(6) . .
N1_2 C5_2 H5_2 119.3 . .
C4_2 C5_2 H5_2 119.3 . .
C7_2 C6_2 C2_2 177.2(9) . .
C6_2 C7_2 C8_2 175.8(9) . .
C13_2 C8_2 C9_2 118.7(5) . .
C13_2 C8_2 C7_2 120.4(6) . .
C9_2 C8_2 C7_2 120.9(5) . .
C8_2 C9_2 C10_2 120.7(6) . .
C8_2 C9_2 H9_2 119.6 . .
C10_2 C9_2 H9_2 119.6 . .
C11_2 C10_2 C9_2 120.3(6) . .
C11_2 C10_2 H10_2 119.8 . .
C9_2 C10_2 H10_2 119.8 . .
C10_2 C11_2 N2_2 121.1(6) . .
C10_2 C11_2 C12_2 118.6(5) . .
N2_2 C11_2 C12_2 120.3(5) . .
C13_2 C12_2 C11_2 120.3(5) . .
C13_2 C12_2 C14_2 118.0(5) . .
C11_2 C12_2 C14_2 121.7(5) . .
C8_2 C13_2 C12_2 121.3(6) . .
C8_2 C13_2 H13_2 119.4 . .
C12_2 C13_2 H13_2 119.4 . .
O1_2 C14_2 C15_2 122.7(5) . .
O1_2 C14_2 C12_2 122.3(5) . .
C15_2 C14_2 C12_2 114.9(5) . .
C17_2 C15_2 C16_2 119.9(5) . .
C17_2 C15_2 C14_2 119.2(5) . .
C16_2 C15_2 C14_2 120.9(5) . .
N2_2 C16_2 C20_2 121.1(6) . .
N2_2 C16_2 C15_2 121.1(5) . .
C20_2 C16_2 C15_2 117.8(6) . .
C18_2 C17_2 C15_2 121.9(6) . .
C18_2 C17_2 H17_2 119.0 . .
C15_2 C17_2 H17_2 119.0 . .
C17_2 C18_2 C19_2 117.5(5) . .
C17_2 C18_2 C21_2 122.7(6) . .
C19_2 C18_2 C21_2 119.7(6) . .
C20_2 C19_2 C18_2 121.5(6) . .
C20_2 C19_2 H19_2 119.2 . .
C18_2 C19_2 H19_2 119.2 . .
C19_2 C20_2 C16_2 121.3(7) . .
C19_2 C20_2 H20_2 119.3 . .
C16_2 C20_2 H20_2 119.3 . .
C22_2 C21_2 C18_2 174.3(9) . .
C21_2 C22_2 C23_2 179.3(8) . .
C24_2 C23_2 C27_2 117.3(5) . .
C24_2 C23_2 C22_2 121.1(6) . .
C27_2 C23_2 C22_2 121.6(6) . .
N3_2 C24_2 C23_2 123.9(5) . .
N3_2 C24_2 H24_2 118.0 . .
C23_2 C24_2 H24_2 118.0 . .
N3_2 C25_2 C26_2 123.9(6) . .
N3_2 C25_2 H25_2 118.1 . .
C26_2 C25_2 H25_2 118.1 . .
C27_2 C26_2 C25_2 117.5(6) . .
C27_2 C26_2 H26_2 121.2 . .
C25_2 C26_2 H26_2 121.2 . .
C26_2 C27_2 C23_2 120.3(6) . .
C26_2 C27_2 H27_2 119.9 . .
C23_2 C27_2 H27_2 119.9 . .
N2_2 C28_2 C29_2 113.8(10) . .
N2_2 C28_2 H28A_2 108.8 . .
C29_2 C28_2 H28A_2 108.8 . .
N2_2 C28_2 H28B_2 108.8 . .
C29_2 C28_2 H28B_2 108.8 . .
H28A_2 C28_2 H28B_2 107.7 . .
C30_2 C29_2 C28_2 122.0(12) . .
C30_2 C29_2 H29A_2 106.8 . .
C28_2 C29_2 H29A_2 106.8 . .
C30_2 C29_2 H29B_2 106.8 . .
C28_2 C29_2 H29B_2 106.8 . .
H29A_2 C29_2 H29B_2 106.7 . .
C29_2 C30_2 C31_2 119.1(14) . .
C29_2 C30_2 H30A_2 107.5 . .
C31_2 C30_2 H30A_2 107.5 . .
C29_2 C30_2 H30B_2 107.5 . .
C31_2 C30_2 H30B_2 107.5 . .
H30A_2 C30_2 H30B_2 107.0 . .
C30_2 C31_2 C32_2 112.5(15) . .
C30_2 C31_2 H31A_2 109.1 . .
C32_2 C31_2 H31A_2 109.1 . .
C30_2 C31_2 H31B_2 109.1 . .
C32_2 C31_2 H31B_2 109.1 . .
H31A_2 C31_2 H31B_2 107.8 . .
C31_2 C32_2 C33_2 116(2) . .
C31_2 C32_2 H32A_2 108.2 . .
C33_2 C32_2 H32A_2 108.2 . .
C31_2 C32_2 H32B_2 108.2 . .
C33_2 C32_2 H32B_2 108.2 . .
H32A_2 C32_2 H32B_2 107.3 . .
C32_2 C33_2 H33A_2 109.5 . .
C32_2 C33_2 H33B_2 109.5 . .
H33A_2 C33_2 H33B_2 109.5 . .
C32_2 C33_2 H33C_2 109.5 . .
H33A_2 C33_2 H33C_2 109.5 . .
H33B_2 C33_2 H33C_2 109.5 . .
C1_4 N1_4 C5_4 108.9(14) . .
C1_4 N1_4 C3_4 108.9(15) . .
C5_4 N1_4 C3_4 107.4(13) . .
N1_4 C1_4 C2_4 110.6(11) . .
N1_4 C1_4 H1A_4 109.5 . .
C2_4 C1_4 H1A_4 109.5 . .
N1_4 C1_4 H1B_4 109.5 . .
C2_4 C1_4 H1B_4 109.5 . .
H1A_4 C1_4 H1B_4 108.1 . .
C4_4 N2_4 C6_4 106.4(13) . .
C4_4 N2_4 C2_4 107.9(14) . .
C6_4 N2_4 C2_4 107.1(14) . .
N2_4 C2_4 C1_4 111.7(12) . .
N2_4 C2_4 H2A_4 109.3 . .
C1_4 C2_4 H2A_4 109.3 . .
N2_4 C2_4 H2B_4 109.3 . .
C1_4 C2_4 H2B_4 109.3 . .
H2A_4 C2_4 H2B_4 107.9 . .
N1_4 C3_4 C4_4 109.6(12) . .
N1_4 C3_4 H3A_4 109.7 . .
C4_4 C3_4 H3A_4 109.7 . .
N1_4 C3_4 H3B_4 109.7 . .
C4_4 C3_4 H3B_4 109.7 . .
H3A_4 C3_4 H3B_4 108.2 . .
N2_4 C4_4 C3_4 112.7(12) . .
N2_4 C4_4 H4A_4 109.0 . .
C3_4 C4_4 H4A_4 109.0 . .
N2_4 C4_4 H4B_4 109.0 . .
C3_4 C4_4 H4B_4 109.0 . .
H4A_4 C4_4 H4B_4 107.8 . .
N1_4 C5_4 C6_4 110.0(12) . .
N1_4 C5_4 H5A_4 109.7 . .
C6_4 C5_4 H5A_4 109.7 . .
N1_4 C5_4 H5B_4 109.7 . .
C6_4 C5_4 H5B_4 109.7 . .
H5A_4 C5_4 H5B_4 108.2 . .
N2_4 C6_4 C5_4 112.0(12) . .
N2_4 C6_4 H6A_4 109.2 . .
C5_4 C6_4 H6A_4 109.2 . .
N2_4 C6_4 H6B_4 109.2 . .
C5_4 C6_4 H6B_4 109.2 . .
H6A_4 C6_4 H6B_4 107.9 . .
F2 B1 F2 107.3(5) . 8_666
F2 B1 F2 111.4(5) . 2_565
F2 B1 F2 109.8(5) 8_666 2_565
F2 B1 F2 109.8(5) . 7_456
F2 B1 F2 111.4(5) 8_666 7_456
F2 B1 F2 107.3(5) 2_565 7_456
F3 B3 F3 121.7(11) . 2_565
F3 B3 F4 109.9(6) . 2_565
F3 B3 F4 108.0(5) 2_565 2_565
F3 B3 F4 108.0(5) . .
F3 B3 F4 109.9(6) 2_565 .
F4 B3 F4 96.5(8) 2_565 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pd1 N3_2 2.030(5) .
Pd1 N3_2 2.030(5) 4_565
Pd1 N3_2 2.030(5) 3_655
Pd1 N3_2 2.030(5) 2_665
Pd2 N1_2 2.035(5) 4_565
Pd2 N1_2 2.035(5) 3_655
Pd2 N1_2 2.035(5) 2_665
Pd2 N1_2 2.035(5) .
Pd3 N3_1 2.039(5) 2_665
Pd3 N3_1 2.039(5) 4_565
Pd3 N3_1 2.039(5) 3_655
Pd3 N3_1 2.039(5) .
Pd4 N1_1 2.028(6) .
Pd4 N1_1 2.028(6) 2_665
Pd4 N1_1 2.028(6) 3_655
Pd4 N1_1 2.028(6) 4_565
O1_1 C14_1 1.229(7) .
N1_1 C1_1 1.339(6) .
N1_1 C5_1 1.344(6) .
C1_1 C2_1 1.377(7) .
C1_1 H1_1 0.9500 .
N2_1 C16_1 1.396(6) .
N2_1 C11_1 1.396(6) .
N2_1 C28_1 1.463(7) .
C2_1 C3_1 1.398(7) .
C2_1 C6_1 1.434(6) .
N3_1 C24_1 1.329(6) .
N3_1 C25_1 1.338(6) .
C3_1 C4_1 1.360(7) .
C3_1 H3_1 0.9500 .
C4_1 C5_1 1.383(9) .
C4_1 H4_1 0.9500 .
C5_1 H5_1 0.9500 .
C6_1 C7_1 1.189(6) .
C7_1 C8_1 1.438(6) .
C8_1 C13_1 1.382(6) .
C8_1 C9_1 1.415(7) .
C9_1 C10_1 1.358(7) .
C9_1 H9_1 0.9500 .
C10_1 C11_1 1.400(6) .
C10_1 H10_1 0.9500 .
C11_1 C12_1 1.405(7) .
C12_1 C13_1 1.398(7) .
C12_1 C14_1 1.472(7) .
C13_1 H13_1 0.9500 .
C14_1 C15_1 1.473(7) .
C15_1 C17_1 1.387(7) .
C15_1 C16_1 1.393(7) .
C16_1 C20_1 1.400(6) .
C17_1 C18_1 1.401(6) .
C17_1 H17_1 0.9500 .
C18_1 C19_1 1.373(7) .
C18_1 C21_1 1.441(6) .
C19_1 C20_1 1.373(6) .
C19_1 H19_1 0.9500 .
C20_1 H20_1 0.9500 .
C21_1 C22_1 1.183(6) .
C22_1 C23_1 1.435(6) .
C23_1 C27_1 1.388(7) .
C23_1 C24_1 1.393(7) .
C24_1 H24_1 0.9500 .
C25_1 C26_1 1.381(8) .
C25_1 H25_1 0.9500 .
C26_1 C27_1 1.373(7) .
C26_1 H26_1 0.9500 .
C27_1 H27_1 0.9500 .
C28_1 C29_1 1.512(9) .
C28_1 H28A_1 0.9900 .
C28_1 H28B_1 0.9900 .
C29_1 C30_1 1.510(9) .
C29_1 H29A_1 0.9900 .
C29_1 H29B_1 0.9900 .
C30_1 C31_1 1.511(12) .
C30_1 H30A_1 0.9900 .
C30_1 H30B_1 0.9900 .
C31_1 C32_1 1.474(13) .
C31_1 H31A_1 0.9900 .
C31_1 H31B_1 0.9900 .
C32_1 C33_1 1.575(16) .
C32_1 H32A_1 0.9900 .
C32_1 H32B_1 0.9900 .
C33_1 H33A_1 0.9800 .
C33_1 H33B_1 0.9800 .
C33_1 H33C_1 0.9800 .
O1_2 C14_2 1.233(6) .
N1_2 C1_2 1.328(6) .
N1_2 C5_2 1.341(6) .
C1_2 C2_2 1.399(7) .
C1_2 H1_2 0.9500 .
N2_2 C16_2 1.390(7) .
N2_2 C11_2 1.396(7) .
N2_2 C28_2 1.479(9) .
C2_2 C3_2 1.377(7) .
C2_2 C6_2 1.434(6) .
N3_2 C25_2 1.336(6) .
N3_2 C24_2 1.342(6) .
C3_2 C4_2 1.398(7) .
C3_2 H3_2 0.9500 .
C4_2 C5_2 1.381(8) .
C4_2 H4_2 0.9500 .
C5_2 H5_2 0.9500 .
C6_2 C7_2 1.189(6) .
C7_2 C8_2 1.438(6) .
C8_2 C13_2 1.386(6) .
C8_2 C9_2 1.387(7) .
C9_2 C10_2 1.403(7) .
C9_2 H9_2 0.9500 .
C10_2 C11_2 1.393(7) .
C10_2 H10_2 0.9500 .
C11_2 C12_2 1.400(7) .
C12_2 C13_2 1.391(7) .
C12_2 C14_2 1.480(7) .
C13_2 H13_2 0.9500 .
C14_2 C15_2 1.470(7) .
C15_2 C17_2 1.390(7) .
C15_2 C16_2 1.406(7) .
C16_2 C20_2 1.393(7) .
C17_2 C18_2 1.387(6) .
C17_2 H17_2 0.9500 .
C18_2 C19_2 1.389(8) .
C18_2 C21_2 1.442(6) .
C19_2 C20_2 1.373(7) .
C19_2 H19_2 0.9500 .
C20_2 H20_2 0.9500 .
C21_2 C22_2 1.190(6) .
C22_2 C23_2 1.439(6) .
C23_2 C24_2 1.380(7) .
C23_2 C27_2 1.400(7) .
C24_2 H24_2 0.9500 .
C25_2 C26_2 1.396(8) .
C25_2 H25_2 0.9500 .
C26_2 C27_2 1.369(7) .
C26_2 H26_2 0.9500 .
C27_2 H27_2 0.9500 .
C28_2 C29_2 1.483(11) .
C28_2 H28A_2 0.9900 .
C28_2 H28B_2 0.9900 .
C29_2 C30_2 1.476(12) .
C29_2 H29A_2 0.9900 .
C29_2 H29B_2 0.9900 .
C30_2 C31_2 1.536(13) .
C30_2 H30A_2 0.9900 .
C30_2 H30B_2 0.9900 .
C31_2 C32_2 1.546(15) .
C31_2 H31A_2 0.9900 .
C31_2 H31B_2 0.9900 .
C32_2 C33_2 1.550(17) .
C32_2 H32A_2 0.9900 .
C32_2 H32B_2 0.9900 .
C33_2 H33A_2 0.9800 .
C33_2 H33B_2 0.9800 .
C33_2 H33C_2 0.9800 .
N1_4 C1_4 1.477(14) .
N1_4 C5_4 1.478(14) .
N1_4 C3_4 1.480(14) .
C1_4 C2_4 1.529(16) .
C1_4 H1A_4 0.9900 .
C1_4 H1B_4 0.9900 .
N2_4 C4_4 1.476(14) .
N2_4 C6_4 1.478(14) .
N2_4 C2_4 1.481(14) .
C2_4 H2A_4 0.9900 .
C2_4 H2B_4 0.9900 .
C3_4 C4_4 1.527(16) .
C3_4 H3A_4 0.9900 .
C3_4 H3B_4 0.9900 .
C4_4 H4A_4 0.9900 .
C4_4 H4B_4 0.9900 .
C5_4 C6_4 1.534(16) .
C5_4 H5A_4 0.9900 .
C5_4 H5B_4 0.9900 .
C6_4 H6A_4 0.9900 .
C6_4 H6B_4 0.9900 .
B1 F2 1.222(6) .
B1 F2 1.222(6) 8_666
B1 F2 1.222(6) 2_565
B1 F2 1.222(6) 7_456
B3 F3 1.120(8) .
B3 F3 1.120(8) 2_565
B3 F4 1.315(8) 2_565
B3 F4 1.315(8) .
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
C5_1 N1_1 C1_1 C2_1 -1.6(11)
Pd4 N1_1 C1_1 C2_1 176.8(6)
N1_1 C1_1 C2_1 C3_1 1.6(10)
N1_1 C1_1 C2_1 C6_1 179.8(8)
C1_1 C2_1 C3_1 C4_1 -0.9(10)
C6_1 C2_1 C3_1 C4_1 -179.1(8)
C2_1 C3_1 C4_1 C5_1 0.2(11)
C1_1 N1_1 C5_1 C4_1 0.8(11)
Pd4 N1_1 C5_1 C4_1 -177.5(6)
C3_1 C4_1 C5_1 N1_1 -0.1(12)
C13_1 C8_1 C9_1 C10_1 -0.4(10)
C7_1 C8_1 C9_1 C10_1 -178.1(7)
C8_1 C9_1 C10_1 C11_1 0.8(10)
C16_1 N2_1 C11_1 C10_1 -175.0(6)
C28_1 N2_1 C11_1 C10_1 2.3(8)
C16_1 N2_1 C11_1 C12_1 4.1(8)
C28_1 N2_1 C11_1 C12_1 -178.7(6)
C9_1 C10_1 C11_1 N2_1 178.7(6)
C9_1 C10_1 C11_1 C12_1 -0.4(9)
N2_1 C11_1 C12_1 C13_1 -179.6(6)
C10_1 C11_1 C12_1 C13_1 -0.5(8)
N2_1 C11_1 C12_1 C14_1 -2.0(8)
C10_1 C11_1 C12_1 C14_1 177.1(6)
C9_1 C8_1 C13_1 C12_1 -0.5(9)
C7_1 C8_1 C13_1 C12_1 177.2(7)
C11_1 C12_1 C13_1 C8_1 0.9(9)
C14_1 C12_1 C13_1 C8_1 -176.7(6)
C13_1 C12_1 C14_1 O1_1 -2.4(9)
C11_1 C12_1 C14_1 O1_1 -179.9(7)
C13_1 C12_1 C14_1 C15_1 177.1(6)
C11_1 C12_1 C14_1 C15_1 -0.5(8)
O1_1 C14_1 C15_1 C17_1 -0.2(9)
C12_1 C14_1 C15_1 C17_1 -179.6(6)
O1_1 C14_1 C15_1 C16_1 -179.5(7)
C12_1 C14_1 C15_1 C16_1 1.1(8)
C17_1 C15_1 C16_1 N2_1 -178.4(6)
C14_1 C15_1 C16_1 N2_1 0.9(8)
C17_1 C15_1 C16_1 C20_1 -0.1(8)
C14_1 C15_1 C16_1 C20_1 179.2(6)
C11_1 N2_1 C16_1 C15_1 -3.5(8)
C28_1 N2_1 C16_1 C15_1 179.2(6)
C11_1 N2_1 C16_1 C20_1 178.3(6)
C28_1 N2_1 C16_1 C20_1 1.0(8)
C16_1 C15_1 C17_1 C18_1 2.2(9)
C14_1 C15_1 C17_1 C18_1 -177.1(6)
C15_1 C17_1 C18_1 C19_1 -2.4(9)
C15_1 C17_1 C18_1 C21_1 175.9(6)
C17_1 C18_1 C19_1 C20_1 0.6(10)
C21_1 C18_1 C19_1 C20_1 -177.7(7)
C18_1 C19_1 C20_1 C16_1 1.4(10)
C15_1 C16_1 C20_1 C19_1 -1.7(9)
N2_1 C16_1 C20_1 C19_1 176.6(6)
C25_1 N3_1 C24_1 C23_1 -0.2(9)
Pd3 N3_1 C24_1 C23_1 -179.7(5)
C27_1 C23_1 C24_1 N3_1 -0.5(9)
C22_1 C23_1 C24_1 N3_1 -178.5(6)
C24_1 N3_1 C25_1 C26_1 -0.2(9)
Pd3 N3_1 C25_1 C26_1 179.3(5)
N3_1 C25_1 C26_1 C27_1 1.3(10)
C25_1 C26_1 C27_1 C23_1 -2.0(10)
C24_1 C23_1 C27_1 C26_1 1.6(9)
C22_1 C23_1 C27_1 C26_1 179.6(7)
C16_1 N2_1 C28_1 C29_1 85.4(7)
C11_1 N2_1 C28_1 C29_1 -91.8(7)
N2_1 C28_1 C29_1 C30_1 -177.0(7)
C28_1 C29_1 C30_1 C31_1 -174.7(9)
C29_1 C30_1 C31_1 C32_1 -176.1(13)
C30_1 C31_1 C32_1 C33_1 171.6(14)
C5_2 N1_2 C1_2 C2_2 1.3(10)
Pd2 N1_2 C1_2 C2_2 -179.9(5)
N1_2 C1_2 C2_2 C3_2 -0.7(10)
N1_2 C1_2 C2_2 C6_2 179.8(7)
C1_2 C2_2 C3_2 C4_2 -0.1(10)
C6_2 C2_2 C3_2 C4_2 179.4(8)
C2_2 C3_2 C4_2 C5_2 0.3(11)
C1_2 N1_2 C5_2 C4_2 -1.1(10)
Pd2 N1_2 C5_2 C4_2 -179.8(6)
C3_2 C4_2 C5_2 N1_2 0.3(12)
C13_2 C8_2 C9_2 C10_2 1.5(9)
C7_2 C8_2 C9_2 C10_2 -175.9(7)
C8_2 C9_2 C10_2 C11_2 -2.2(10)
C9_2 C10_2 C11_2 N2_2 -179.5(7)
C9_2 C10_2 C11_2 C12_2 1.7(9)
C16_2 N2_2 C11_2 C10_2 178.9(7)
C28_2 N2_2 C11_2 C10_2 4.0(11)
C16_2 N2_2 C11_2 C12_2 -2.3(9)
C28_2 N2_2 C11_2 C12_2 -177.2(8)
C10_2 C11_2 C12_2 C13_2 -0.5(9)
N2_2 C11_2 C12_2 C13_2 -179.3(6)
C10_2 C11_2 C12_2 C14_2 179.3(7)
N2_2 C11_2 C12_2 C14_2 0.4(9)
C9_2 C8_2 C13_2 C12_2 -0.3(9)
C7_2 C8_2 C13_2 C12_2 177.1(6)
C11_2 C12_2 C13_2 C8_2 -0.2(9)
C14_2 C12_2 C13_2 C8_2 -180.0(6)
C13_2 C12_2 C14_2 O1_2 4.6(9)
C11_2 C12_2 C14_2 O1_2 -175.2(7)
C13_2 C12_2 C14_2 C15_2 -179.4(6)
C11_2 C12_2 C14_2 C15_2 0.9(8)
O1_2 C14_2 C15_2 C17_2 -5.5(10)
C12_2 C14_2 C15_2 C17_2 178.4(6)
O1_2 C14_2 C15_2 C16_2 175.6(7)
C12_2 C14_2 C15_2 C16_2 -0.5(8)
C11_2 N2_2 C16_2 C20_2 -176.1(7)
C28_2 N2_2 C16_2 C20_2 -1.2(11)
C11_2 N2_2 C16_2 C15_2 2.7(10)
C28_2 N2_2 C16_2 C15_2 177.6(9)
C17_2 C15_2 C16_2 N2_2 179.8(7)
C14_2 C15_2 C16_2 N2_2 -1.3(9)
C17_2 C15_2 C16_2 C20_2 -1.4(9)
C14_2 C15_2 C16_2 C20_2 177.5(7)
C16_2 C15_2 C17_2 C18_2 0.6(10)
C14_2 C15_2 C17_2 C18_2 -178.3(6)
C15_2 C17_2 C18_2 C19_2 -0.2(10)
C15_2 C17_2 C18_2 C21_2 179.5(7)
C17_2 C18_2 C19_2 C20_2 0.4(11)
C21_2 C18_2 C19_2 C20_2 -179.2(8)
C18_2 C19_2 C20_2 C16_2 -1.2(13)
N2_2 C16_2 C20_2 C19_2 -179.5(8)
C15_2 C16_2 C20_2 C19_2 1.7(11)
C25_2 N3_2 C24_2 C23_2 1.3(10)
Pd1 N3_2 C24_2 C23_2 -178.1(5)
C27_2 C23_2 C24_2 N3_2 -0.1(10)
C22_2 C23_2 C24_2 N3_2 177.7(7)
C24_2 N3_2 C25_2 C26_2 -1.2(11)
Pd1 N3_2 C25_2 C26_2 178.2(6)
N3_2 C25_2 C26_2 C27_2 -0.2(11)
C25_2 C26_2 C27_2 C23_2 1.5(11)
C24_2 C23_2 C27_2 C26_2 -1.4(10)
C22_2 C23_2 C27_2 C26_2 -179.1(8)
C16_2 N2_2 C28_2 C29_2 -81.3(11)
C11_2 N2_2 C28_2 C29_2 93.7(11)
N2_2 C28_2 C29_2 C30_2 -63.8(18)
C28_2 C29_2 C30_2 C31_2 -172.8(16)
C29_2 C30_2 C31_2 C32_2 170.5(18)
C30_2 C31_2 C32_2 C33_2 -72(3)
C5_4 N1_4 C1_4 C2_4 -59(5)
C3_4 N1_4 C1_4 C2_4 58(5)
C4_4 N2_4 C2_4 C1_4 -57(5)
C6_4 N2_4 C2_4 C1_4 57(5)
N1_4 C1_4 C2_4 N2_4 1(9)
C1_4 N1_4 C3_4 C4_4 -59(6)
C5_4 N1_4 C3_4 C4_4 59(6)
C6_4 N2_4 C4_4 C3_4 -59(6)
C2_4 N2_4 C4_4 C3_4 56(6)
N1_4 C3_4 C4_4 N2_4 2(10)
C1_4 N1_4 C5_4 C6_4 57(6)
C3_4 N1_4 C5_4 C6_4 -61(6)
C4_4 N2_4 C6_4 C5_4 56(6)
C2_4 N2_4 C6_4 C5_4 -59(6)
N1_4 C5_4 C6_4 N2_4 3(10)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139188106
