#------------------------------------------------------------------------------
#$Date: 2017-04-05 04:47:50 +0200 (Wed 05 de Apr de 2017) $
#$Revision: 194914 $
#$URL: svn://www.crystallography.net/cod/cif/7/04/26/7042642.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_7042642
loop_
_publ_author_name
'Cui, Yu'
'Chen, Zi-Man'
'Jiang, Xuan-Feng'
'Tong, Jin'
'Yu, Shu-Yan'
_publ_section_title
;
 Self-Assembly and Anion sensing of Metal-organic [M6L2] Cages from
 Fluorescent Triphenylamine Tri-pyrazoles with Dipalladium(II,II) Corners
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT00179G
_journal_year                    2017
_chemical_formula_moiety         'C126 H84 N26 Pd6, 6(F6 P)'
_chemical_formula_sum            'C126 H84 F36 N26 P6 Pd6'
_chemical_formula_weight         3470.41
_space_group_crystal_system      hexagonal
_space_group_IT_number           175
_space_group_name_Hall           '-P 6'
_space_group_name_H-M_alt        'P 6/m'
_symmetry_space_group_name_Hall  '-P 6'
_symmetry_space_group_name_H-M   'P 6/m'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2016-10-10
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_audit_update_record
;
2017-03-23 deposited with the CCDC.
2017-04-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   29.983(4)
_cell_length_b                   29.983(4)
_cell_length_c                   11.399(2)
_cell_measurement_reflns_used    2016
_cell_measurement_temperature    291.15
_cell_measurement_theta_max      20
_cell_measurement_theta_min      2
_cell_volume                     8875(2)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      291.15
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD Area Detector'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1010
_diffrn_reflns_av_unetI/netI     0.0517
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            44418
_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         25.682
_diffrn_reflns_theta_min         2.244
_exptl_absorpt_coefficient_mu    0.732
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.299
_exptl_crystal_description       block
_exptl_crystal_F_000             3424
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_refine_diff_density_max         2.862
_refine_diff_density_min         -2.185
_refine_diff_density_rms         0.172
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     350
_refine_ls_number_reflns         5921
_refine_ls_number_restraints     141
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.1039
_refine_ls_R_factor_gt           0.0779
_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)+(0.1347P)²+66.7061P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2119
_refine_ls_wR_factor_ref         0.2383
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4392
_reflns_number_total             5921
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7dt00179g2.cif
_cod_data_source_block           jxf111_sq
_cod_original_cell_volume        8875(3)
_cod_database_code               7042642
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 P1-F2
 1.7 with sigma of 0.02
 C16-C18A
 2.4 with sigma of 0.02
 C17-C18A
 1.4 with sigma of 0.02
 C18A-C19A
 1.4 with sigma of 0.02
 F2-F8
 3 with sigma of 0.02
 F1-P1
 1.7 with sigma of 0.02
 F1-F2 \\sim F2-F5
 with sigma of 0.02
 F4-F3 \\sim F3-F2
 with sigma of 0.02
 F8-F6 \\sim F6-F10
 with sigma of 0.02
3. Rigid body (RIGU) restrains
 P1, P2, F3, F4, F1, F2, F5, F6, F7, F8, F9, F10
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C20A, C20, C19, C19A, C18A, C18, C17, N5
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(C18A)=Sof(H18A)=Sof(C19A)=Sof(H19A)=Sof(C20A)=Sof(H20A)=1-FVAR(1)
 Sof(C20)=Sof(H20)=Sof(C18)=Sof(H18)=Sof(C19)=Sof(H19)=FVAR(1)
 Fixed Sof: F2(0.5)
5.a Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C11(H11), C12(H12), C14(H14), C15(H15), C20(H20), C18(H18),
 C21(H21), C4(H4), C5(H5), C6(H6), C3(H3), C19(H19), C18A(H18A), C19A(H19A),
 C20A(H20A)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x-y, x, z'
'-y, x-y, z'
'-x, -y, z'
'-x+y, -x, z'
'y, -x+y, z'
'-x, -y, -z'
'-x+y, -x, -z'
'y, -x+y, -z'
'x, y, -z'
'x-y, x, -z'
'-y, 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
Pd1 Pd 0.47704(3) 0.36429(3) 1.0000 0.0249(2) Uani 1 2 d S T P A .
Pd2 Pd 0.35027(3) 0.29513(3) 1.0000 0.0288(3) Uani 1 2 d S T P . .
N5 N 0.5102(2) 0.4228(2) 0.8831(6) 0.0364(14) Uani 1 1 d . U . . .
N3 N 0.3035(2) 0.3030(2) 1.1163(6) 0.0357(15) Uani 1 1 d . . . . .
N2 N 0.3912(2) 0.2837(2) 0.8765(6) 0.0312(13) Uani 1 1 d . . . . .
N1 N 0.4440(2) 0.3083(2) 0.8797(5) 0.0276(13) Uani 1 1 d . . . . .
N4 N 0.6667 0.3333 0.7260(9) 0.027(2) Uani 1 3 d S T P . .
C7 C 0.3742(3) 0.2468(3) 0.7962(7) 0.0361(17) Uani 1 1 d . . . . .
H7 H 0.3399 0.2248 0.7767 0.043 Uiso 1 1 calc R . . . .
C8 C 0.4161(3) 0.2468(3) 0.7461(8) 0.0409(19) Uani 1 1 d . . . . .
H8 H 0.4154 0.2248 0.6877 0.049 Uiso 1 1 calc R . . . .
C9 C 0.4595(3) 0.2861(3) 0.8003(7) 0.0313(16) Uani 1 1 d . . . . .
C10 C 0.5136(3) 0.3004(3) 0.7811(7) 0.0288(15) Uani 1 1 d . . . . .
C11 C 0.5255(3) 0.2732(4) 0.7017(11) 0.071(4) Uani 1 1 d . . . . .
H11 H 0.4991 0.2472 0.6583 0.085 Uiso 1 1 calc R . . . .
C12 C 0.5748(3) 0.2831(4) 0.6845(10) 0.059(3) Uani 1 1 d . . . . .
H12 H 0.5811 0.2630 0.6325 0.071 Uiso 1 1 calc R . . . .
C13 C 0.6156(2) 0.3232(2) 0.7448(6) 0.0234(14) Uani 1 1 d . . . . .
C14 C 0.6044(3) 0.3508(4) 0.8202(9) 0.060(3) Uani 1 1 d . . . . .
H14 H 0.6309 0.3778 0.8613 0.071 Uiso 1 1 calc R . . . .
C15 C 0.5543(3) 0.3397(4) 0.8376(9) 0.063(3) Uani 1 1 d . . . . .
H15 H 0.5481 0.3599 0.8898 0.075 Uiso 1 1 calc R . . . .
C20 C 0.5177(11) 0.4185(9) 0.7647(17) 0.043(5) Uani 0.53(5) 1 d . U . A 1
H20 H 0.5015 0.3858 0.7311 0.052 Uiso 0.53(5) 1 calc R . . A 1
C16 C 0.5394(3) 0.4702(3) 0.9384(7) 0.0348(17) Uani 1 1 d D . . . .
C17 C 0.5670(4) 0.5160(3) 0.8776(9) 0.058(2) Uani 1 1 d D U . . .
C18 C 0.5745(13) 0.5082(10) 0.754(2) 0.069(7) Uani 0.53(5) 1 d . U . A 1
H18 H 0.5985 0.5371 0.7122 0.083 Uiso 0.53(5) 1 calc R . . A 1
C21 C 0.5965(3) 0.5619(3) 0.9406(10) 0.062(3) Uani 1 1 d . . . . .
H21 H 0.6162 0.5926 0.9003 0.074 Uiso 1 1 calc R . . . .
C4 C 0.2670(4) 0.3067(5) 1.2986(11) 0.074(3) Uani 1 1 d . . . . .
H4 H 0.2701 0.3094 1.3798 0.089 Uiso 1 1 calc R . . . .
C5 C 0.3060(4) 0.3064(4) 1.2295(8) 0.051(2) Uani 1 1 d . . . . .
H5 H 0.3347 0.3088 1.2671 0.062 Uiso 1 1 calc R . . . .
C1 C 0.2620(3) 0.3014(3) 1.0619(8) 0.0426(19) Uani 1 1 d . . . . .
C2 C 0.2217(4) 0.3007(4) 1.1251(10) 0.054(2) Uani 1 1 d . . . . .
C6 C 0.1793(4) 0.2964(4) 1.0573(11) 0.071(3) Uani 1 1 d . . . . .
H6 H 0.1507 0.2934 1.0966 0.085 Uiso 1 1 calc R . . . .
C3 C 0.2254(5) 0.3031(5) 1.2446(11) 0.078(4) Uani 1 1 d . . . . .
H3 H 0.1990 0.3021 1.2891 0.094 Uiso 1 1 calc R . . . .
C19 C 0.5492(15) 0.4621(10) 0.692(2) 0.081(10) Uani 0.53(5) 1 d . U . A 1
H19 H 0.5525 0.4597 0.6109 0.097 Uiso 0.53(5) 1 calc R . . A 1
P1 P 0.7029(6) 0.5595(6) 0.5000 0.199(5) Uani 1 2 d DS TU P . .
F3 F 0.7083(7) 0.5671(8) 0.3543(15) 0.253(7) Uani 1 1 d D U . . .
F4 F 0.7584(10) 0.5676(10) 0.5000 0.213(7) Uani 1 2 d DS TU P . .
F1 F 0.6737(11) 0.4910(8) 0.5000 0.272(9) Uani 1 2 d DS TU P . .
F2 F 0.6397(8) 0.5401(8) 0.462(3) 0.273(12) Uani 0.5 1 d D U . . .
F5 F 0.7172(12) 0.6136(10) 0.5000 0.278(9) Uani 1 2 d DS TU P . .
P2 P 0.58969(18) 0.63207(18) 0.5000 0.0702(12) Uani 1 2 d S TU P . .
F6 F 0.6156(6) 0.6876(6) 0.5000 0.172(5) Uani 1 2 d DS TU P . .
F7 F 0.5503(7) 0.5689(6) 0.5000 0.155(5) Uani 1 2 d S TU P . .
F8 F 0.6424(7) 0.6356(8) 0.5000 0.190(6) Uani 1 2 d DS TU P . .
F9 F 0.5907(3) 0.6241(4) 0.3698(8) 0.143(4) Uani 1 1 d . U . . .
F10 F 0.5357(5) 0.6237(7) 0.5000 0.136(4) Uani 1 2 d DS TU P . .
C18A C 0.5597(10) 0.5183(8) 0.7614(14) 0.051(6) Uani 0.47(5) 1 d D U . A 2
H18A H 0.5753 0.5488 0.7187 0.061 Uiso 0.47(5) 1 calc R . . A 2
C19A C 0.5269(9) 0.4713(7) 0.713(2) 0.046(6) Uani 0.47(5) 1 d D U . A 2
H19A H 0.5210 0.4698 0.6326 0.055 Uiso 0.47(5) 1 calc R . . A 2
C20A C 0.5011(10) 0.4240(8) 0.7785(19) 0.028(4) Uani 0.47(5) 1 d . U . A 2
H20A H 0.4773 0.3938 0.7411 0.034 Uiso 0.47(5) 1 calc R . . A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0020 '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'
F F 0.0170 0.0100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1020 0.0940 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9990 1.0070 '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
N5 Pd1 Pd2 117.19(18) 10_557 .
N5 Pd1 Pd2 117.19(18) . .
N5 Pd1 N5 82.3(4) 10_557 .
N1 Pd1 Pd2 62.71(16) 10_557 .
N1 Pd1 Pd2 62.71(16) . .
N1 Pd1 N5 177.7(3) . 10_557
N1 Pd1 N5 177.7(3) 10_557 .
N1 Pd1 N5 95.7(3) 10_557 10_557
N1 Pd1 N5 95.7(3) . .
N1 Pd1 N1 86.3(3) . 10_557
N3 Pd2 Pd1 125.00(18) 10_557 .
N3 Pd2 Pd1 125.00(18) . .
N3 Pd2 N3 81.7(4) . 10_557
N2 Pd2 Pd1 59.76(17) 10_557 .
N2 Pd2 Pd1 59.76(17) . .
N2 Pd2 N3 94.5(3) 10_557 .
N2 Pd2 N3 175.1(2) 10_557 10_557
N2 Pd2 N3 94.5(3) . 10_557
N2 Pd2 N3 175.1(2) . .
N2 Pd2 N2 89.1(4) 10_557 .
C20 N5 Pd1 126.3(10) . .
C20 N5 C16 119.2(11) . .
C16 N5 Pd1 111.9(5) . .
C20A N5 Pd1 130.1(10) . .
C20A N5 C16 116.5(11) . .
C5 N3 Pd2 130.2(6) . .
C5 N3 C1 118.0(7) . .
C1 N3 Pd2 111.6(5) . .
N1 N2 Pd2 121.9(5) . .
C7 N2 Pd2 128.0(5) . .
C7 N2 N1 108.9(6) . .
N2 N1 Pd1 115.0(4) . .
C9 N1 Pd1 137.0(5) . .
C9 N1 N2 108.0(6) . .
C13 N4 C13 117.8(3) 3_655 .
C13 N4 C13 117.8(3) 5_665 .
C13 N4 C13 117.8(3) 3_655 5_665
N2 C7 H7 125.7 . .
N2 C7 C8 108.5(6) . .
C8 C7 H7 125.7 . .
C7 C8 H8 126.8 . .
C7 C8 C9 106.4(7) . .
C9 C8 H8 126.8 . .
N1 C9 C8 108.2(6) . .
N1 C9 C10 124.2(6) . .
C8 C9 C10 127.5(7) . .
C11 C10 C9 119.9(7) . .
C15 C10 C9 124.1(7) . .
C15 C10 C11 116.0(7) . .
C10 C11 H11 118.8 . .
C12 C11 C10 122.5(8) . .
C12 C11 H11 118.8 . .
C11 C12 H12 119.9 . .
C11 C12 C13 120.2(8) . .
C13 C12 H12 119.9 . .
C12 C13 N4 119.9(6) . .
C14 C13 N4 122.5(7) . .
C14 C13 C12 117.6(7) . .
C13 C14 H14 119.4 . .
C13 C14 C15 121.3(8) . .
C15 C14 H14 119.4 . .
C10 C15 C14 122.3(8) . .
C10 C15 H15 118.8 . .
C14 C15 H15 118.8 . .
N5 C20 H20 118.5 . .
N5 C20 C19 123.0(18) . .
C19 C20 H20 118.5 . .
N5 C16 C16 116.9(4) . 10_557
C17 C16 N5 123.1(8) . .
C17 C16 C16 120.1(5) . 10_557
C16 C17 C18 112.9(13) . .
C16 C17 C21 119.2(9) . .
C21 C17 C18 125.2(13) . .
C18A C17 C16 120.7(11) . .
C18A C17 C21 119.3(11) . .
C17 C18 H18 116.7 . .
C19 C18 C17 127(2) . .
C19 C18 H18 116.7 . .
C17 C21 H21 119.6 . .
C21 C21 C17 120.7(6) 10_557 .
C21 C21 H21 119.6 10_557 .
C5 C4 H4 120.6 . .
C3 C4 H4 120.6 . .
C3 C4 C5 118.8(11) . .
N3 C5 C4 122.7(9) . .
N3 C5 H5 118.6 . .
C4 C5 H5 118.6 . .
N3 C1 C1 116.9(5) . 10_557
N3 C1 C2 122.1(8) . .
C2 C1 C1 121.0(6) . 10_557
C1 C2 C6 116.4(9) . .
C3 C2 C1 117.7(9) . .
C3 C2 C6 125.9(9) . .
C2 C6 H6 118.7 . .
C6 C6 C2 122.5(6) 10_557 .
C6 C6 H6 118.7 10_557 .
C4 C3 C2 120.6(10) . .
C4 C3 H3 119.7 . .
C2 C3 H3 119.7 . .
C20 C19 H19 123.4 . .
C18 C19 C20 113(2) . .
C18 C19 H19 123.4 . .
F3 P1 F3 166.1(18) . 10_556
F3 P1 F1 96.6(9) 10_556 .
F3 P1 F1 96.6(9) . .
F3 P1 F2 107.8(17) 10_556 .
F3 P1 F2 79.3(9) 10_556 10_556
F3 P1 F2 107.8(17) . 10_556
F3 P1 F2 79.3(9) . .
F4 P1 F3 87.5(8) . 10_556
F4 P1 F3 87.5(8) . .
F4 P1 F1 92.9(13) . .
F4 P1 F2 162.8(12) . 10_556
F4 P1 F2 162.8(12) . .
F2 P1 F1 77.8(11) . .
F2 P1 F1 77.8(11) 10_556 .
F2 P1 F2 29(2) . 10_556
F5 P1 F3 83.9(8) . .
F5 P1 F3 83.9(8) . 10_556
F5 P1 F4 97.5(19) . .
F5 P1 F1 170(2) . .
F5 P1 F2 92.1(11) . .
F5 P1 F2 92.1(11) . 10_556
F2 F2 P1 75.7(12) 10_556 .
F6 P2 F7 169.7(11) . .
F6 P2 F8 88.8(8) . .
F6 P2 F9 98.1(4) . 10_556
F6 P2 F9 98.1(4) . .
F6 P2 F10 96.1(9) . .
F8 P2 F7 101.5(11) . .
F9 P2 F7 83.0(4) . .
F9 P2 F7 83.0(4) 10_556 .
F9 P2 F8 84.8(5) 10_556 .
F9 P2 F8 84.8(5) . .
F9 P2 F9 160.5(11) . 10_556
F9 P2 F10 94.5(5) 10_556 .
F9 P2 F10 94.5(5) . .
F10 P2 F7 73.6(10) . .
F10 P2 F8 175.1(11) . .
C17 C18A H18A 123.4 . .
C17 C18A C19A 113.2(16) . .
C19A C18A H18A 123.4 . .
C18A C19A H19A 118.0 . .
C18A C19A C20A 124.1(19) . .
C20A C19A H19A 118.0 . .
N5 C20A C19A 120.9(18) . .
N5 C20A H20A 119.5 . .
C19A C20A H20A 119.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pd1 Pd2 3.2963(11) .
Pd1 N5 2.024(6) 10_557
Pd1 N5 2.024(6) .
Pd1 N1 2.004(6) .
Pd1 N1 2.004(6) 10_557
Pd2 N3 2.027(6) 10_557
Pd2 N3 2.027(6) .
Pd2 N2 2.006(6) .
Pd2 N2 2.006(6) 10_557
N5 C20 1.39(2) .
N5 C16 1.392(10) .
N5 C20A 1.23(2) .
N3 C5 1.294(11) .
N3 C1 1.370(10) .
N2 N1 1.374(8) .
N2 C7 1.325(10) .
N1 C9 1.337(9) .
N4 C13 1.421(6) 3_655
N4 C13 1.421(6) .
N4 C13 1.421(6) 5_665
C7 H7 0.9300 .
C7 C8 1.380(11) .
C8 H8 0.9300 .
C8 C9 1.389(10) .
C9 C10 1.473(9) .
C10 C11 1.379(11) .
C10 C15 1.362(11) .
C11 H11 0.9300 .
C11 C12 1.367(12) .
C12 H12 0.9300 .
C12 C13 1.393(10) .
C13 C14 1.347(11) .
C14 H14 0.9300 .
C14 C15 1.382(12) .
C15 H15 0.9300 .
C20 H20 0.9300 .
C20 C19 1.44(3) .
C16 C16 1.406(16) 10_557
C16 C17 1.383(11) .
C17 C18 1.47(3) .
C17 C21 1.405(13) .
C17 C18A 1.350(15) .
C18 H18 0.9300 .
C18 C19 1.39(3) .
C21 C21 1.35(2) 10_557
C21 H21 0.9300 .
C4 H4 0.9300 .
C4 C5 1.414(13) .
C4 C3 1.345(16) .
C5 H5 0.9300 .
C1 C1 1.412(18) 10_557
C1 C2 1.398(11) .
C2 C6 1.437(14) .
C2 C3 1.366(15) .
C6 C6 1.31(2) 10_557
C6 H6 0.9300 .
C3 H3 0.9300 .
C19 H19 0.9300 .
P1 F3 1.674(18) .
P1 F3 1.674(18) 10_556
P1 F4 1.56(3) .
P1 F1 1.785(17) .
P1 F2 1.736(18) .
P1 F2 1.736(18) 10_556
P1 F5 1.46(3) .
F2 F2 0.86(7) 10_556
P2 F6 1.444(16) .
P2 F7 1.657(15) .
P2 F8 1.530(18) .
P2 F9 1.506(8) 10_556
P2 F9 1.506(8) .
P2 F10 1.507(16) .
C18A H18A 0.9300 .
C18A C19A 1.368(17) .
C19A H19A 0.9300 .
C19A C20A 1.44(2) .
C20A H20A 0.9300 .
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
Pd1 N5 C20 C19 -168.8(17) . .
Pd1 N5 C16 C16 -2.7(5) . 10_557
Pd1 N5 C16 C17 178.1(7) . .
Pd1 N5 C20A C19A 175.2(12) . .
Pd1 N1 C9 C8 177.3(6) . .
Pd1 N1 C9 C10 0.2(12) . .
Pd2 N3 C5 C4 -173.6(8) . .
Pd2 N3 C1 C1 -7.8(5) . 10_557
Pd2 N3 C1 C2 173.3(7) . .
Pd2 N2 N1 Pd1 -9.6(7) . .
Pd2 N2 N1 C9 168.5(5) . .
Pd2 N2 C7 C8 -167.4(6) . .
N5 C20 C19 C18 5(3) . .
N5 C16 C17 C18 -16(2) . .
N5 C16 C17 C21 -178.5(8) . .
N5 C16 C17 C18A 12(2) . .
N3 C1 C2 C6 -176.9(9) . .
N3 C1 C2 C3 1.7(15) . .
N2 N1 C9 C8 -0.2(8) . .
N2 N1 C9 C10 -177.3(7) . .
N2 C7 C8 C9 -0.5(10) . .
N1 N2 C7 C8 0.4(9) . .
N1 C9 C10 C11 176.3(9) . .
N1 C9 C10 C15 -3.7(13) . .
N4 C13 C14 C15 -179.4(10) . .
C7 N2 N1 Pd1 -178.3(5) . .
C7 N2 N1 C9 -0.1(8) . .
C7 C8 C9 N1 0.4(10) . .
C7 C8 C9 C10 177.4(8) . .
C8 C9 C10 C11 -0.3(14) . .
C8 C9 C10 C15 179.7(10) . .
C9 C10 C11 C12 -176.7(11) . .
C9 C10 C15 C14 177.6(10) . .
C10 C11 C12 C13 -2.6(19) . .
C11 C10 C15 C14 -2.4(17) . .
C11 C12 C13 N4 -179.7(10) . .
C11 C12 C13 C14 0.7(16) . .
C12 C13 C14 C15 0.2(16) . .
C13 N4 C13 C12 -56.1(14) 3_655 .
C13 N4 C13 C12 153.1(8) 5_665 .
C13 N4 C13 C14 -27.3(14) 5_665 .
C13 N4 C13 C14 123.4(8) 3_655 .
C13 C14 C15 C10 0.7(19) . .
C15 C10 C11 C12 3.3(17) . .
C20 N5 C16 C16 -165.5(16) . 10_557
C20 N5 C16 C17 15.3(19) . .
C16 N5 C20 C19 -9(3) . .
C16 N5 C20A C19A 11(2) . .
C16 C16 C17 C18 164.5(17) 10_557 .
C16 C16 C17 C21 2.3(11) 10_557 .
C16 C16 C17 C18A -167.0(18) 10_557 .
C16 C17 C18 C19 13(3) . .
C16 C17 C21 C21 -2.3(11) . 10_557
C16 C17 C18A C19A -6(3) . .
C17 C18 C19 C20 -7(4) . .
C17 C18A C19A C20A 2(3) . .
C18 C17 C21 C21 -162(2) . 10_557
C21 C17 C18 C19 174(2) . .
C21 C17 C18A C19A -174.9(15) . .
C5 N3 C1 C1 175.6(6) . 10_557
C5 N3 C1 C2 -3.4(13) . .
C5 C4 C3 C2 -2(2) . .
C1 N3 C5 C4 2.3(15) . .
C1 C1 C2 C6 4.2(11) 10_557 .
C1 C1 C2 C3 -177.2(8) 10_557 .
C1 C2 C6 C6 -4.3(11) . 10_557
C1 C2 C3 C4 1.0(19) . .
C6 C2 C3 C4 179.5(12) . .
C3 C4 C5 N3 0.3(18) . .
C3 C2 C6 C6 177.2(9) . 10_557
F3 P1 F2 F2 -173.9(9) . 10_556
F3 P1 F2 F2 -6.3(9) 10_556 10_556
F4 P1 F2 F2 146(5) . 10_556
F1 P1 F2 F2 86.8(4) . 10_556
F5 P1 F2 F2 -90.5(3) . 10_556
C18A C17 C21 C21 167.1(17) . 10_557
C18A C19A C20A N5 -5(3) . .
C20A N5 C16 C16 164.7(15) . 10_557
C20A N5 C16 C17 -14.5(18) . .
