#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/91/7109115.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_7109115
loop_
_publ_author_name
'James E. M. Lewis'
'C. John McAdam'
'Michael G. Gardiner'
'James D. Crowley'
_publ_section_title
;
 A facile 'click' approach to functionalised metallosupramolecular
 architectures
;
_journal_name_full               Chem.Commun.
_journal_page_first              3398
_journal_paper_doi               10.1039/c3cc41209a
_journal_volume                  49
_journal_year                    2013
_chemical_formula_sum            'C64 H52.5 B0 Cl F0 Fe2 N13 O2.75 Pd Pt0.5'
_chemical_formula_weight         1398.79
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                105.56(3)
_cell_angle_beta                 94.22(3)
_cell_angle_gamma                90.62(3)
_cell_formula_units_Z            4
_cell_length_a                   14.809(3)
_cell_length_b                   21.668(4)
_cell_length_c                   24.158(5)
_cell_measurement_reflns_used    53466
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      31.08
_cell_measurement_theta_min      1.12
_cell_volume                     7444(3)
_computing_cell_refinement       XDS
_computing_data_collection       BLU-ICE
_computing_data_reduction        XDS
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 'ADSC Q315'
_diffrn_measured_fraction_theta_full 0.872
_diffrn_measured_fraction_theta_max 0.872
_diffrn_measurement_device_type  '3-ID1 Australian Synchrotron'
_diffrn_measurement_method       Rotation
_diffrn_radiation_monochromator  Si<111>
_diffrn_radiation_source         'Synchrotron ID'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.71080
_diffrn_reflns_av_R_equivalents  0.0724
_diffrn_reflns_av_sigmaI/netI    0.0700
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            158104
_diffrn_reflns_theta_full        31.08
_diffrn_reflns_theta_max         31.08
_diffrn_reflns_theta_min         1.12
_exptl_absorpt_coefficient_mu    1.641
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.248
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             2814
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.02
_platon_squeeze_details
;
Highly disordered tetrafluoroborate anions and solvent molecules. The number of
electrons is consistent with four tetrafluoroborate anions and three molecules
of DMF.
;
_refine_diff_density_max         4.105
_refine_diff_density_min         -3.383
_refine_diff_density_rms         0.165
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1509
_refine_ls_number_reflns         41676
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.1352
_refine_ls_R_factor_gt           0.0945
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2832
_refine_ls_wR_factor_ref         0.3095
_reflns_number_gt                22943
_reflns_number_total             41676
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc41209a.txt
_cod_data_source_block           jl241hg
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C64 H52.50 B0 Cl F0 Fe2 N13 O2.75 Pd Pt0.50'
_cod_database_code               7109115
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 1.10051(4) 0.24166(3) -0.00171(2) 0.06115(15) Uani 1 1 d . . .
C1 C 0.9158(5) 0.2915(4) 0.0225(3) 0.0653(18) Uani 1 1 d . . .
H1 H 0.9399 0.3301 0.0172 0.078 Uiso 1 1 calc R . .
N1 N 0.9700(5) 0.2413(3) 0.0187(3) 0.0639(14) Uani 1 1 d . . .
C2 C 0.9384(8) 0.1889(5) 0.0304(4) 0.086(3) Uani 1 1 d . . .
H2 H 0.9785 0.1551 0.0310 0.103 Uiso 1 1 calc R . .
C3 C 0.8510(9) 0.1817(6) 0.0416(6) 0.107(4) Uani 1 1 d . . .
H3 H 0.8302 0.1428 0.0481 0.128 Uiso 1 1 calc R . .
C4 C 0.7924(7) 0.2314(5) 0.0434(4) 0.086(3) Uani 1 1 d . . .
H4 H 0.7310 0.2265 0.0509 0.103 Uiso 1 1 calc R . .
C5 C 0.8233(6) 0.2882(5) 0.0343(4) 0.074(2) Uani 1 1 d . . .
C6 C 0.7656(5) 0.3398(4) 0.0404(3) 0.0693(19) Uani 1 1 d . . .
C7 C 0.7096(6) 0.3786(5) 0.0462(3) 0.073(2) Uani 1 1 d . . .
C8 C 0.6371(5) 0.4230(5) 0.0557(3) 0.073(2) Uani 1 1 d . . .
C9 C 0.5577(5) 0.4064(5) 0.0730(4) 0.072(2) Uani 1 1 d . . .
H9 H 0.5492 0.3643 0.0772 0.087 Uiso 1 1 calc R . .
C10 C 0.4886(5) 0.4494(5) 0.0849(4) 0.079(2) Uani 1 1 d . . .
C11 C 0.5011(5) 0.5099(5) 0.0759(4) 0.075(2) Uani 1 1 d . . .
H11 H 0.4540 0.5399 0.0811 0.091 Uiso 1 1 calc R . .
C12 C 0.5832(5) 0.5248(5) 0.0595(3) 0.0697(19) Uani 1 1 d . . .
N2 N 0.6523(4) 0.4836(4) 0.0475(3) 0.0707(17) Uani 1 1 d . . .
C13 C 0.6003(6) 0.5889(6) 0.0517(4) 0.085(3) Uani 1 1 d . . .
C14 C 0.6131(6) 0.6407(5) 0.0457(4) 0.071(2) Uani 1 1 d . . .
C15 C 0.6437(6) 0.6991(5) 0.0397(3) 0.079(2) Uani 1 1 d . . .
C16 C 0.5916(8) 0.7543(6) 0.0475(5) 0.100(4) Uani 1 1 d . . .
H16 H 0.5301 0.7529 0.0559 0.119 Uiso 1 1 calc R . .
C17 C 0.6304(9) 0.8098(6) 0.0427(5) 0.107(4) Uani 1 1 d . . .
H17 H 0.5960 0.8474 0.0484 0.128 Uiso 1 1 calc R . .
C18 C 0.7179(8) 0.8114(5) 0.0298(4) 0.090(3) Uani 1 1 d . . .
H18 H 0.7441 0.8506 0.0271 0.108 Uiso 1 1 calc R . .
C19 C 0.7305(6) 0.7042(4) 0.0251(3) 0.0649(18) Uani 1 1 d . . .
H19 H 0.7657 0.6669 0.0178 0.078 Uiso 1 1 calc R . .
N3 N 0.7686(5) 0.7588(4) 0.0207(3) 0.0711(17) Uani 1 1 d . . .
C20 C 0.3982(6) 0.4295(6) 0.1048(5) 0.091(3) Uani 1 1 d . . .
H20A H 0.3710 0.4679 0.1291 0.109 Uiso 1 1 calc R . .
H20B H 0.3554 0.4115 0.0707 0.109 Uiso 1 1 calc R . .
N4 N 0.4104(5) 0.3857(5) 0.1349(3) 0.083(2) Uani 1 1 d . . .
N5 N 0.3936(5) 0.3241(6) 0.1102(4) 0.097(3) Uani 1 1 d . . .
N6 N 0.4283(6) 0.2873(6) 0.1432(5) 0.113(3) Uani 1 1 d . . .
C21 C 0.4561(6) 0.3947(8) 0.1871(5) 0.101(4) Uani 1 1 d . . .
H21 H 0.4764 0.4345 0.2131 0.121 Uiso 1 1 calc R . .
C22 C 0.4666(6) 0.3383(7) 0.1944(4) 0.091(3) Uani 1 1 d . . .
C23 C 0.5146(7) 0.3208(8) 0.2432(7) 0.120(5) Uani 1 1 d . . .
C24 C 0.5547(6) 0.3616(8) 0.2916(5) 0.102(4) Uani 1 1 d . . .
H24 H 0.5547 0.4069 0.2989 0.122 Uiso 1 1 calc R . .
C25 C 0.5960(8) 0.3301(11) 0.3295(8) 0.146(7) Uani 1 1 d . . .
H25 H 0.6280 0.3492 0.3658 0.175 Uiso 1 1 calc R . .
C26 C 0.5796(7) 0.2611(9) 0.3018(6) 0.121(5) Uani 1 1 d . . .
H26 H 0.5987 0.2254 0.3149 0.145 Uiso 1 1 calc R . .
C27 C 0.5308(9) 0.2620(12) 0.2530(10) 0.194(11) Uani 1 1 d . . .
H27 H 0.5082 0.2234 0.2261 0.232 Uiso 1 1 calc R . .
Fe1 Fe 0.64780(9) 0.30100(13) 0.25008(9) 0.1319(9) Uani 1 1 d . . .
C28 C 0.7141(10) 0.2479(12) 0.1800(8) 0.160(8) Uani 1 1 d . . .
H28 H 0.6928 0.2095 0.1524 0.192 Uiso 1 1 calc R . .
C29 C 0.7030(8) 0.3105(10) 0.1771(7) 0.132(6) Uani 1 1 d . . .
H29 H 0.6731 0.3220 0.1453 0.159 Uiso 1 1 calc R . .
C30 C 0.7440(8) 0.3572(10) 0.2301(8) 0.139(6) Uani 1 1 d . . .
H30 H 0.7431 0.4024 0.2370 0.167 Uiso 1 1 calc R . .
C31 C 0.7839(9) 0.3258(12) 0.2683(8) 0.147(7) Uani 1 1 d . . .
H31 H 0.8138 0.3451 0.3052 0.177 Uiso 1 1 calc R . .
C32 C 0.7704(7) 0.2550(11) 0.2398(7) 0.138(7) Uani 1 1 d . . .
H32 H 0.7916 0.2211 0.2548 0.166 Uiso 1 1 calc R . .
C33 C 1.1415(5) 0.3358(4) 0.1119(3) 0.0564(15) Uani 1 1 d . . .
H33 H 1.1140 0.3646 0.0927 0.068 Uiso 1 1 calc R . .
N7 N 1.1449(4) 0.2744(3) 0.0835(2) 0.0612(14) Uani 1 1 d . . .
C34 C 1.1854(5) 0.2337(4) 0.1116(3) 0.0635(17) Uani 1 1 d . . .
H34 H 1.1894 0.1899 0.0913 0.076 Uiso 1 1 calc R . .
C35 C 1.2197(5) 0.2534(5) 0.1669(4) 0.071(2) Uani 1 1 d . . .
H35 H 1.2463 0.2234 0.1850 0.085 Uiso 1 1 calc R . .
C36 C 1.2165(4) 0.3167(4) 0.1971(3) 0.0612(17) Uani 1 1 d . . .
H36 H 1.2405 0.3312 0.2362 0.073 Uiso 1 1 calc R . .
C37 C 1.1765(5) 0.3591(4) 0.1684(3) 0.0614(16) Uani 1 1 d . . .
C38 C 1.1666(6) 0.4273(5) 0.1974(4) 0.072(2) Uani 1 1 d . . .
C39 C 1.1542(7) 0.4806(5) 0.2216(4) 0.080(2) Uani 1 1 d . . .
C40 C 1.1392(8) 0.5436(5) 0.2565(4) 0.091(3) Uani 1 1 d . . .
C41 C 1.1647(10) 0.5613(4) 0.3160(5) 0.115(5) Uani 1 1 d . . .
H41 H 1.1904 0.5313 0.3345 0.138 Uiso 1 1 calc R . .
C42 C 1.1512(12) 0.6230(5) 0.3464(5) 0.136(6) Uani 1 1 d . . .
C43 C 1.1133(10) 0.6646(4) 0.3193(5) 0.113(5) Uani 1 1 d . . .
H43 H 1.1029 0.7075 0.3400 0.136 Uiso 1 1 calc R . .
C44 C 1.0900(8) 0.6427(4) 0.2605(4) 0.091(3) Uani 1 1 d . . .
N8 N 1.1021(6) 0.5842(4) 0.2294(3) 0.080(2) Uani 1 1 d . . .
C45 C 1.0492(8) 0.6895(4) 0.2311(4) 0.082(2) Uani 1 1 d . . .
C46 C 1.0239(7) 0.7288(4) 0.2090(4) 0.080(2) Uani 1 1 d . . .
C47 C 0.9936(7) 0.7742(4) 0.1760(4) 0.079(2) Uani 1 1 d . . .
C48 C 0.9905(7) 0.8386(4) 0.2033(4) 0.083(2) Uani 1 1 d . . .
H48 H 1.0095 0.8549 0.2431 0.099 Uiso 1 1 calc R . .
C49 C 0.9597(8) 0.8780(5) 0.1717(4) 0.088(3) Uani 1 1 d . . .
H49 H 0.9561 0.9225 0.1894 0.106 Uiso 1 1 calc R . .
C50 C 0.9328(7) 0.8533(4) 0.1124(4) 0.081(2) Uani 1 1 d . . .
H50 H 0.9096 0.8814 0.0910 0.097 Uiso 1 1 calc R . .
N9 N 0.9392(5) 0.7926(3) 0.0866(2) 0.0654(16) Uani 1 1 d . . .
C51 C 0.9727(6) 0.7518(4) 0.1174(3) 0.0693(19) Uani 1 1 d . . .
H51 H 0.9815 0.7081 0.0982 0.083 Uiso 1 1 calc R . .
C52 C 1.1963(15) 0.6435(5) 0.4083(6) 0.167(9) Uani 1 1 d . . .
H52A H 1.1793 0.6121 0.4291 0.201 Uiso 1 1 calc R . .
H52B H 1.2629 0.6437 0.4069 0.201 Uiso 1 1 calc R . .
N10 N 1.1693(10) 0.7065(4) 0.4391(4) 0.111(4) Uani 1 1 d . . .
N11 N 1.0933(10) 0.7134(5) 0.4651(6) 0.133(6) Uani 1 1 d . . .
N12 N 1.0819(6) 0.7768(4) 0.4877(3) 0.094(3) Uani 1 1 d . . .
C53 C 1.2081(8) 0.7604(4) 0.4414(4) 0.084(3) Uani 1 1 d . . .
H53 H 1.2631 0.7672 0.4256 0.101 Uiso 1 1 calc R . .
C54 C 1.1529(5) 0.8068(4) 0.4718(3) 0.0636(17) Uani 1 1 d . . .
C55 C 1.1613(4) 0.8759(3) 0.4855(3) 0.0520(13) Uani 1 1 d . . .
C56 C 1.0951(5) 0.9177(4) 0.5083(3) 0.0632(17) Uani 1 1 d . . .
H56 H 1.0378 0.9060 0.5184 0.076 Uiso 1 1 calc R . .
C57 C 1.1281(5) 0.9817(4) 0.5142(3) 0.0652(17) Uani 1 1 d . . .
H57 H 1.0971 1.0200 0.5290 0.078 Uiso 1 1 calc R . .
C58 C 1.2145(4) 0.9772(3) 0.4941(3) 0.0546(14) Uani 1 1 d . . .
H58 H 1.2525 1.0125 0.4931 0.065 Uiso 1 1 calc R . .
C59 C 1.2359(4) 0.9141(4) 0.4761(3) 0.0564(15) Uani 1 1 d . . .
H59 H 1.2905 0.8983 0.4602 0.068 Uiso 1 1 calc R . .
Fe2 Fe 1.12451(7) 0.92790(5) 0.42904(4) 0.0547(2) Uani 1 1 d . . .
C60 C 1.0889(9) 0.8621(4) 0.3538(4) 0.092(3) Uani 1 1 d . . .
H60 H 1.0899 0.8169 0.3470 0.110 Uiso 1 1 calc R . .
C61 C 1.0144(6) 0.9019(5) 0.3738(4) 0.080(3) Uani 1 1 d . . .
H61 H 0.9581 0.8886 0.3841 0.096 Uiso 1 1 calc R . .
C62 C 1.0427(5) 0.9653(4) 0.3750(4) 0.0674(19) Uani 1 1 d . . .
H62 H 1.0068 1.0020 0.3858 0.081 Uiso 1 1 calc R . .
C63 C 1.1289(5) 0.9658(4) 0.3586(3) 0.0675(18) Uani 1 1 d . . .
H63 H 1.1627 1.0023 0.3560 0.081 Uiso 1 1 calc R . .
C64 C 1.1592(7) 0.9013(5) 0.3460(3) 0.082(2) Uani 1 1 d . . .
H64 H 1.2173 0.8877 0.3344 0.098 Uiso 1 1 calc R . .
Pt2 Pt 0.92620(2) 0.510693(16) -0.051678(13) 0.06919(12) Uani 1 1 d . . .
N50 N 0.9415(5) 0.4251(3) -0.1099(3) 0.0720(16) Uani 1 1 d . . .
H50A H 0.9840 0.4296 -0.1340 0.086 Uiso 1 1 calc R . .
H50B H 0.8878 0.4117 -0.1307 0.086 Uiso 1 1 calc R . .
H50C H 0.9597 0.3957 -0.0910 0.086 Uiso 1 1 calc R . .
N51 N 0.8292(6) 0.4689(5) -0.0149(4) 0.094(2) Uani 1 1 d . . .
H51A H 0.8077 0.4990 0.0147 0.113 Uiso 1 1 calc R . .
H51B H 0.8544 0.4371 -0.0014 0.113 Uiso 1 1 calc R . .
H51C H 0.7829 0.4522 -0.0419 0.113 Uiso 1 1 calc R . .
Cl50 Cl 0.90743(15) 0.60744(11) 0.01477(9) 0.0741(5) Uani 1 1 d . . .
Cl51 Cl 1.03450(17) 0.55371(12) -0.09613(10) 0.0820(6) Uani 1 1 d . . .
Pd2 Pd 0.93499(3) 0.75530(2) -0.359536(18) 0.04180(11) Uani 1 1 d . . .
C65 C 0.7789(4) 0.6662(3) -0.3811(3) 0.0557(15) Uani 1 1 d . . .
H65 H 0.8199 0.6370 -0.4017 0.067 Uiso 1 1 calc R . .
N13 N 0.8068(3) 0.7267(3) -0.3557(2) 0.0484(11) Uani 1 1 d . . .
C66 C 0.7512(4) 0.7677(3) -0.3255(3) 0.0557(15) Uani 1 1 d . . .
H66 H 0.7729 0.8101 -0.3066 0.067 Uiso 1 1 calc R . .
C67 C 0.6629(5) 0.7505(4) -0.3206(4) 0.0661(18) Uani 1 1 d . . .
H67 H 0.6233 0.7811 -0.3001 0.079 Uiso 1 1 calc R . .
C68 C 0.6336(5) 0.6893(4) -0.3456(4) 0.0655(18) Uani 1 1 d . . .
H68 H 0.5737 0.6762 -0.3413 0.079 Uiso 1 1 calc R . .
C69 C 0.6910(5) 0.6452(4) -0.3778(3) 0.0627(17) Uani 1 1 d . . .
C70 C 0.6619(5) 0.5808(4) -0.4024(4) 0.072(2) Uani 1 1 d . . .
C71 C 0.6345(5) 0.5276(4) -0.4224(5) 0.080(2) Uani 1 1 d . . .
C72 C 0.6043(5) 0.4611(4) -0.4426(4) 0.071(2) Uani 1 1 d . . .
C73 C 0.5304(5) 0.4389(4) -0.4205(4) 0.082(3) Uani 1 1 d . . .
H73 H 0.4988 0.4672 -0.3919 0.098 Uiso 1 1 calc R . .
C74 C 0.5029(5) 0.3735(4) -0.4413(4) 0.077(2) Uani 1 1 d . . .
C75 C 0.5522(5) 0.3349(4) -0.4820(3) 0.0655(18) Uani 1 1 d . . .
H75 H 0.5353 0.2909 -0.4971 0.079 Uiso 1 1 calc R . .
C76 C 0.6272(4) 0.3601(4) -0.5014(3) 0.0623(17) Uani 1 1 d . . .
N14 N 0.6540(4) 0.4225(3) -0.4818(3) 0.0695(17) Uani 1 1 d . . .
C77 C 0.6845(4) 0.3198(4) -0.5394(3) 0.0605(17) Uani 1 1 d . . .
C78 C 0.7316(4) 0.2821(4) -0.5685(3) 0.0575(16) Uani 1 1 d . . .
C79 C 0.7903(4) 0.2372(4) -0.6027(3) 0.0557(15) Uani 1 1 d . . .
C80 C 0.7616(5) 0.1756(4) -0.6324(4) 0.074(2) Uani 1 1 d . . .
H80 H 0.7008 0.1617 -0.6316 0.088 Uiso 1 1 calc R . .
C81 C 0.8216(6) 0.1344(4) -0.6633(4) 0.077(2) Uani 1 1 d . . .
H81 H 0.8032 0.0914 -0.6827 0.092 Uiso 1 1 calc R . .
C82 C 0.9078(5) 0.1561(4) -0.6657(3) 0.0638(17) Uani 1 1 d . . .
H82 H 0.9485 0.1282 -0.6882 0.077 Uiso 1 1 calc R . .
N15 N 0.9363(3) 0.2159(3) -0.6370(2) 0.0494(11) Uani 1 1 d . . .
C83 C 0.8796(4) 0.2559(3) -0.6067(3) 0.0506(13) Uani 1 1 d . . .
H83 H 0.9002 0.2984 -0.5873 0.061 Uiso 1 1 calc R . .
C84 C 0.4233(6) 0.3505(4) -0.4155(5) 0.086(3) Uani 1 1 d . . .
H84A H 0.4436 0.3423 -0.3782 0.103 Uiso 1 1 calc R . .
H84B H 0.3770 0.3838 -0.4084 0.103 Uiso 1 1 calc R . .
N16 N 0.3843(4) 0.2912(3) -0.4558(3) 0.0702(17) Uani 1 1 d . . .
N17 N 0.3330(4) 0.2948(3) -0.5042(3) 0.0699(17) Uani 1 1 d . . .
N18 N 0.3188(4) 0.2365(3) -0.5347(3) 0.0675(16) Uani 1 1 d . . .
C85 C 0.4032(5) 0.2300(4) -0.4588(3) 0.0617(17) Uani 1 1 d . . .
H85 H 0.4382 0.2148 -0.4309 0.074 Uiso 1 1 calc R . .
C86 C 0.3629(4) 0.1944(4) -0.5090(4) 0.0617(17) Uani 1 1 d . . .
C87 C 0.3656(5) 0.1264(4) -0.5351(4) 0.0673(19) Uani 1 1 d . . .
C88 C 0.3319(5) 0.0920(4) -0.5915(5) 0.087(3) Uani 1 1 d . . .
H88 H 0.2958 0.1084 -0.6182 0.104 Uiso 1 1 calc R . .
C89 C 0.3621(8) 0.0293(5) -0.6005(8) 0.123(5) Uani 1 1 d . . .
H89 H 0.3502 -0.0039 -0.6352 0.148 Uiso 1 1 calc R . .
C90 C 0.4115(8) 0.0224(4) -0.5518(7) 0.105(4) Uani 1 1 d . . .
H90 H 0.4383 -0.0157 -0.5469 0.127 Uiso 1 1 calc R . .
C91 C 0.4146(6) 0.0816(4) -0.5116(5) 0.078(2) Uani 1 1 d . . .
H91 H 0.4446 0.0910 -0.4741 0.093 Uiso 1 1 calc R . .
Fe3 Fe 0.46874(6) 0.09130(5) -0.58393(5) 0.0607(3) Uani 1 1 d . . .
C92 C 0.5194(5) 0.1175(4) -0.6506(4) 0.0690(19) Uani 1 1 d . . .
H92 H 0.4861 0.1184 -0.6855 0.083 Uiso 1 1 calc R . .
C93 C 0.5658(5) 0.0657(4) -0.6414(3) 0.0675(19) Uani 1 1 d . . .
H93 H 0.5702 0.0255 -0.6690 0.081 Uiso 1 1 calc R . .
C94 C 0.6055(5) 0.0826(4) -0.5840(4) 0.0658(18) Uani 1 1 d . . .
H94 H 0.6413 0.0561 -0.5661 0.079 Uiso 1 1 calc R . .
C95 C 0.5819(4) 0.1466(4) -0.5583(3) 0.0611(17) Uani 1 1 d . . .
H95 H 0.5987 0.1703 -0.5197 0.073 Uiso 1 1 calc R . .
C96 C 0.5288(4) 0.1693(4) -0.6001(3) 0.0573(15) Uani 1 1 d . . .
H96 H 0.5047 0.2107 -0.5950 0.069 Uiso 1 1 calc R . .
C97 C 0.9875(5) 0.6651(4) -0.2928(3) 0.0588(16) Uani 1 1 d . . .
H97 H 0.9768 0.6345 -0.3292 0.071 Uiso 1 1 calc R . .
N19 N 0.9713(3) 0.7276(3) -0.2881(2) 0.0481(11) Uani 1 1 d . . .
C98 C 0.9848(4) 0.7708(4) -0.2367(3) 0.0551(14) Uani 1 1 d . . .
H98 H 0.9736 0.8146 -0.2336 0.066 Uiso 1 1 calc R . .
C99 C 1.0155(5) 0.7522(4) -0.1867(3) 0.0659(19) Uani 1 1 d . . .
H99 H 1.0237 0.7831 -0.1503 0.079 Uiso 1 1 calc R . .
C100 C 1.0330(5) 0.6895(4) -0.1915(3) 0.0625(17) Uani 1 1 d . . .
H100 H 1.0541 0.6763 -0.1584 0.075 Uiso 1 1 calc R . .
C101 C 1.0198(5) 0.6448(4) -0.2449(3) 0.0582(16) Uani 1 1 d . . .
C102 C 1.0420(6) 0.5799(5) -0.2522(3) 0.072(2) Uani 1 1 d . . .
C103 C 1.0683(7) 0.5251(4) -0.2609(4) 0.078(2) Uani 1 1 d . . .
C104 C 1.1067(7) 0.4655(4) -0.2619(4) 0.077(2) Uani 1 1 d . . .
C105 C 1.1516(7) 0.4570(4) -0.2126(4) 0.077(2) Uani 1 1 d . . .
H105 H 1.1539 0.4902 -0.1776 0.093 Uiso 1 1 calc R . .
C106 C 1.1926(7) 0.4006(4) -0.2145(4) 0.081(2) Uani 1 1 d . . .
C107 C 1.1831(7) 0.3518(4) -0.2672(4) 0.078(2) Uani 1 1 d . . .
H107 H 1.2085 0.3112 -0.2697 0.093 Uiso 1 1 calc R . .
C108 C 1.1376(8) 0.3633(5) -0.3143(4) 0.085(3) Uani 1 1 d . . .
N20 N 1.1005(6) 0.4207(4) -0.3133(3) 0.0787(19) Uani 1 1 d . . .
C109 C 1.1355(7) 0.3159(5) -0.3678(4) 0.082(2) Uani 1 1 d . . .
C110 C 1.1356(6) 0.2776(4) -0.4140(4) 0.075(2) Uani 1 1 d . . .
C111 C 1.1325(5) 0.2314(4) -0.4699(3) 0.0611(16) Uani 1 1 d . . .
C112 C 1.1488(4) 0.1676(3) -0.4761(3) 0.0575(15) Uani 1 1 d . . .
H112 H 1.1654 0.1520 -0.4437 0.069 Uiso 1 1 calc R . .
C113 C 1.1400(4) 0.1274(3) -0.5310(3) 0.0585(16) Uani 1 1 d . . .
H113 H 1.1498 0.0829 -0.5374 0.070 Uiso 1 1 calc R . .
C114 C 1.1166(4) 0.1527(3) -0.5769(3) 0.0509(13) Uani 1 1 d . . .
H114 H 1.1117 0.1246 -0.6148 0.061 Uiso 1 1 calc R . .
N21 N 1.1008(3) 0.2136(2) -0.5703(2) 0.0450(10) Uani 1 1 d . . .
C115 C 1.1068(4) 0.2532(3) -0.5184(3) 0.0543(14) Uani 1 1 d . . .
H115 H 1.0936 0.2971 -0.5136 0.065 Uiso 1 1 calc R . .
C116 C 1.2475(9) 0.3937(4) -0.1621(4) 0.099(4) Uani 1 1 d . . .
H11A H 1.3057 0.4180 -0.1579 0.118 Uiso 1 1 calc R . .
H11B H 1.2146 0.4125 -0.1276 0.118 Uiso 1 1 calc R . .
N22 N 1.2660(6) 0.3255(3) -0.1649(3) 0.0738(18) Uani 1 1 d . . .
N23 N 1.2029(5) 0.2912(4) -0.1479(3) 0.0754(19) Uani 1 1 d . . .
N24 N 1.2313(5) 0.2342(3) -0.1599(3) 0.0670(15) Uani 1 1 d . . .
C117 C 1.3327(6) 0.2912(4) -0.1896(4) 0.072(2) Uani 1 1 d . . .
H117 H 1.3826 0.3046 -0.2066 0.086 Uiso 1 1 calc R . .
C118 C 1.3114(6) 0.2311(4) -0.1843(3) 0.0658(18) Uani 1 1 d . . .
C119 C 1.3567(6) 0.1714(4) -0.2055(4) 0.073(2) Uani 1 1 d . . .
C120 C 1.4320(6) 0.1619(5) -0.2410(4) 0.087(3) Uani 1 1 d . . .
H120 H 1.4625 0.1939 -0.2534 0.105 Uiso 1 1 calc R . .
C121 C 1.4525(7) 0.0957(5) -0.2541(5) 0.088(3) Uani 1 1 d . . .
H121 H 1.5013 0.0763 -0.2751 0.106 Uiso 1 1 calc R . .
C122 C 1.3884(9) 0.0641(5) -0.2308(4) 0.097(3) Uani 1 1 d . . .
H122 H 1.3828 0.0191 -0.2360 0.116 Uiso 1 1 calc R . .
C123 C 1.3342(8) 0.1105(5) -0.1983(4) 0.091(3) Uani 1 1 d . . .
H123 H 1.2890 0.1024 -0.1750 0.109 Uiso 1 1 calc R . .
Fe4 Fe 1.32248(7) 0.10899(5) -0.28301(4) 0.0586(2) Uani 1 1 d . . .
C124 C 1.1941(5) 0.0815(4) -0.3132(4) 0.072(2) Uani 1 1 d . . .
H124 H 1.1499 0.0671 -0.2926 0.087 Uiso 1 1 calc R . .
C125 C 1.2135(7) 0.1470(5) -0.3137(4) 0.084(3) Uani 1 1 d . . .
H125 H 1.1832 0.1839 -0.2939 0.100 Uiso 1 1 calc R . .
C126 C 1.2852(8) 0.1458(5) -0.3485(4) 0.088(3) Uani 1 1 d . . .
H126 H 1.3127 0.1822 -0.3561 0.106 Uiso 1 1 calc R . .
C127 C 1.3091(7) 0.0844(5) -0.3698(4) 0.078(2) Uani 1 1 d . . .
H127 H 1.3560 0.0703 -0.3946 0.094 Uiso 1 1 calc R . .
C128 C 1.2519(2) 0.04477(15) -0.34834(13) 0.0693(19) Uani 1 1 d . . .
H128 H 1.2537 -0.0006 -0.3572 0.083 Uiso 1 1 calc R . .
O1 O 0.9006(2) 0.53582(15) -0.49530(13) 0.0344(7) Uani 1 1 d R A 1
H202 H 0.9010 0.5430 -0.5277 0.050 Uiso 1 1 d . B 1
H203 H 0.8536 0.5139 -0.4924 0.050 Uiso 1 1 d . C 1
O3 O 0.9780(9) 0.6147(4) -0.4478(4) 0.076(4) Uani 0.50 1 d P D 2
H204 H 0.9448 0.5814 -0.4683 0.050 Uiso 0.50 1 d P E 2
H205 H 0.9876 0.6084 -0.4159 0.050 Uiso 0.50 1 d P F 2
O2 O 1.0317(3) 0.52120(18) -0.43143(15) 0.0416(8) Uani 1 1 d . . .
H200 H 1.0460 0.5009 -0.4068 0.050 Uiso 1 1 d . . .
H201 H 0.9870 0.5266 -0.4531 0.050 Uiso 1 1 d . . .
O4 O 0.8877(6) 0.5170(4) -0.4029(4) 0.119(3) Uani 1 1 d . . .
H206 H 0.8368 0.4954 -0.4200 0.050 Uiso 1 1 d . . .
H207 H 0.9259 0.4973 -0.3865 0.050 Uiso 1 1 d . . .
O5 O 1.1195(6) 0.1007(4) 0.0071(4) 0.118(3) Uiso 1 1 d . . .
H210 H 1.1162 0.1402 0.0051 0.050 Uiso 1 1 d . . .
H211 H 1.1285 0.1022 0.0430 0.050 Uiso 1 1 d . . .
O6 O 0.8370(9) 0.3174(6) -0.0956(6) 0.157(4) Uiso 1 1 d . . .
H208 H 0.8079 0.3297 -0.0653 0.050 Uiso 1 1 d . . .
H209 H 0.8054 0.3006 -0.1282 0.050 Uiso 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
B B 0.0013 0.0007 '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'
Fe Fe 0.3463 0.8444 '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'
Pt Pt -1.7033 8.3905 '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'
Cl Cl 0.1484 0.1585 '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'
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 Pd1 N9 90.0(3) 2_765 2_765
N3 Pd1 N1 178.8(3) 2_765 .
N9 Pd1 N1 90.8(3) 2_765 .
N3 Pd1 N7 88.2(3) 2_765 .
N9 Pd1 N7 177.8(3) 2_765 .
N1 Pd1 N7 90.9(2) . .
N1 C1 C5 121.8(8) . .
C2 N1 C1 119.1(8) . .
C2 N1 Pd1 117.3(7) . .
C1 N1 Pd1 123.6(5) . .
N1 C2 C3 122.6(10) . .
C2 C3 C4 119.6(10) . .
C3 C4 C5 119.9(9) . .
C4 C5 C6 119.6(8) . .
C4 C5 C1 116.7(9) . .
C6 C5 C1 123.6(8) . .
C7 C6 C5 172.5(9) . .
C6 C7 C8 175.3(9) . .
C9 C8 N2 121.7(9) . .
C9 C8 C7 120.4(9) . .
N2 C8 C7 117.8(7) . .
C8 C9 C10 121.3(9) . .
C9 C10 C11 118.2(8) . .
C9 C10 C20 120.6(10) . .
C11 C10 C20 121.2(8) . .
C12 C11 C10 118.1(8) . .
N2 C12 C11 124.9(9) . .
N2 C12 C13 115.4(7) . .
C11 C12 C13 119.7(8) . .
C12 N2 C8 115.7(7) . .
C14 C13 C12 179.2(10) . .
C13 C14 C15 170.2(9) . .
C19 C15 C14 118.4(8) . .
C19 C15 C16 116.9(10) . .
C14 C15 C16 124.7(9) . .
C17 C16 C15 119.2(10) . .
C18 C17 C16 120.3(9) . .
N3 C18 C17 121.7(10) . .
N3 C19 C15 123.7(8) . .
C19 N3 C18 118.1(8) . .
C19 N3 Pd1 118.4(5) . 2_765
C18 N3 Pd1 123.5(7) . 2_765
N4 C20 C10 111.8(8) . .
N5 N4 C20 121.0(9) . .
N5 N4 C21 110.9(10) . .
C20 N4 C21 126.8(11) . .
N4 N5 N6 111.7(9) . .
N5 N6 C22 99.9(10) . .
C22 C21 N4 105.9(12) . .
C21 C22 C23 128.2(13) . .
C21 C22 N6 111.6(10) . .
C23 C22 N6 120.1(13) . .
C24 C23 C27 102.0(15) . .
C24 C23 C22 126.7(14) . .
C27 C23 C22 131.3(19) . .
C24 C23 Fe1 71.1(7) . .
C27 C23 Fe1 66.0(7) . .
C22 C23 Fe1 125.8(7) . .
C23 C24 C25 113.0(16) . .
C23 C24 Fe1 70.0(8) . .
C25 C24 Fe1 70.9(9) . .
C24 C25 C26 105.7(15) . .
C24 C25 Fe1 69.4(8) . .
C26 C25 Fe1 67.2(9) . .
C27 C26 C25 101.6(14) . .
C27 C26 Fe1 66.8(7) . .
C25 C26 Fe1 70.4(6) . .
C26 C27 C23 118(2) . .
C26 C27 Fe1 73.6(10) . .
C23 C27 Fe1 73.4(9) . .
C27 Fe1 C26 39.6(7) . .
C27 Fe1 C23 40.6(6) . .
C26 Fe1 C23 70.2(4) . .
C27 Fe1 C30 160.3(6) . .
C26 Fe1 C30 156.3(8) . .
C23 Fe1 C30 121.2(5) . .
C27 Fe1 C24 64.5(8) . .
C26 Fe1 C24 68.6(5) . .
C23 Fe1 C24 38.9(6) . .
C30 Fe1 C24 106.3(6) . .
C27 Fe1 C29 126.0(8) . .
C26 Fe1 C29 159.3(8) . .
C23 Fe1 C29 107.7(5) . .
C30 Fe1 C29 42.7(6) . .
C24 Fe1 C29 123.4(6) . .
C27 Fe1 C25 66.2(9) . .
C26 Fe1 C25 42.4(6) . .
C23 Fe1 C25 68.1(6) . .
C30 Fe1 C25 118.9(8) . .
C24 Fe1 C25 39.7(5) . .
C29 Fe1 C25 157.3(9) . .
C27 Fe1 C31 160.0(7) . .
C26 Fe1 C31 121.1(6) . .
C23 Fe1 C31 153.7(8) . .
C30 Fe1 C31 39.6(6) . .
C24 Fe1 C31 119.2(8) . .
C29 Fe1 C31 70.2(6) . .
C25 Fe1 C31 103.4(7) . .
C27 Fe1 C32 126.6(8) . .
C26 Fe1 C32 106.4(5) . .
C23 Fe1 C32 162.7(9) . .
C30 Fe1 C32 68.8(6) . .
C24 Fe1 C32 157.0(7) . .
C29 Fe1 C32 69.2(5) . .
C25 Fe1 C32 121.5(5) . .
C31 Fe1 C32 42.7(7) . .
C27 Fe1 C28 110.9(10) . .
C26 Fe1 C28 123.6(8) . .
C23 Fe1 C28 122.3(7) . .
C30 Fe1 C28 70.3(8) . .
C24 Fe1 C28 157.0(6) . .
C29 Fe1 C28 39.1(6) . .
C25 Fe1 C28 161.9(7) . .
C31 Fe1 C28 73.4(8) . .
C32 Fe1 C28 44.6(6) . .
C29 C28 C32 104.3(19) . .
C29 C28 Fe1 69.0(11) . .
C32 C28 Fe1 67.3(9) . .
C28 C29 C30 111.2(14) . .
C28 C29 Fe1 71.9(8) . .
C30 C29 Fe1 67.8(6) . .
C31 C30 C29 110.9(18) . .
C31 C30 Fe1 71.5(9) . .
C29 C30 Fe1 69.5(8) . .
C30 C31 C32 106.5(18) . .
C30 C31 Fe1 68.9(8) . .
C32 C31 Fe1 69.2(9) . .
C31 C32 C28 107.0(15) . .
C31 C32 Fe1 68.1(9) . .
C28 C32 Fe1 68.2(8) . .
N7 C33 C37 122.0(7) . .
C33 N7 C34 118.2(6) . .
C33 N7 Pd1 121.5(5) . .
C34 N7 Pd1 120.1(5) . .
C35 C34 N7 122.6(7) . .
C34 C35 C36 120.2(8) . .
C35 C36 C37 117.6(7) . .
C33 C37 C36 119.3(7) . .
C33 C37 C38 118.6(7) . .
C36 C37 C38 122.1(7) . .
C39 C38 C37 176.1(10) . .
C38 C39 C40 174.2(11) . .
N8 C40 C41 122.6(9) . .
N8 C40 C39 116.5(9) . .
C41 C40 C39 120.9(10) . .
C42 C41 C40 117.8(9) . .
C43 C42 C41 120.0(10) . .
C43 C42 C52 123.4(9) . .
C41 C42 C52 115.7(10) . .
C42 C43 C44 118.0(9) . .
N8 C44 C43 124.2(8) . .
N8 C44 C45 118.4(8) . .
C43 C44 C45 117.4(9) . .
C44 N8 C40 117.3(8) . .
C46 C45 C44 174.5(11) . .
C45 C46 C47 174.7(10) . .
C48 C47 C51 120.5(9) . .
C48 C47 C46 120.1(8) . .
C51 C47 C46 119.3(8) . .
C49 C48 C47 117.9(9) . .
C48 C49 C50 120.5(9) . .
N9 C50 C49 121.1(8) . .
C50 N9 C51 119.6(7) . .
C50 N9 Pd1 120.3(6) . 2_765
C51 N9 Pd1 120.0(5) . 2_765
N9 C51 C47 120.1(7) . .
N10 C52 C42 111.6(11) . .
C53 N10 N11 112.4(11) . .
C53 N10 C52 127.1(16) . .
N11 N10 C52 120.2(14) . .
N10 N11 N12 108.1(8) . .
N11 N12 C54 105.5(11) . .
N10 C53 C54 105.5(11) . .
N12 C54 C53 108.5(8) . .
N12 C54 C55 121.7(8) . .
C53 C54 C55 129.9(8) . .
C56 C55 C59 107.1(6) . .
C56 C55 C54 125.0(6) . .
C59 C55 C54 127.8(7) . .
C56 C55 Fe2 71.2(4) . .
C59 C55 Fe2 67.9(4) . .
C54 C55 Fe2 124.0(5) . .
C55 C56 C57 108.1(7) . .
C55 C56 Fe2 69.3(4) . .
C57 C56 Fe2 70.0(4) . .
C58 C57 C56 107.2(7) . .
C58 C57 Fe2 68.8(4) . .
C56 C57 Fe2 69.4(4) . .
C59 C58 C57 109.3(6) . .
C59 C58 Fe2 69.0(4) . .
C57 C58 Fe2 71.4(4) . .
C58 C59 C55 108.3(6) . .
C58 C59 Fe2 71.5(4) . .
C55 C59 Fe2 70.4(4) . .
C61 Fe2 C59 156.0(4) . .
C61 Fe2 C60 41.9(4) . .
C59 Fe2 C60 118.6(4) . .
C61 Fe2 C58 163.2(4) . .
C59 Fe2 C58 39.5(3) . .
C60 Fe2 C58 154.1(4) . .
C61 Fe2 C64 69.1(4) . .
C59 Fe2 C64 104.7(4) . .
C60 Fe2 C64 40.1(4) . .
C58 Fe2 C64 120.8(4) . .
C61 Fe2 C55 120.4(3) . .
C59 Fe2 C55 41.8(3) . .
C60 Fe2 C55 105.0(3) . .
C58 Fe2 C55 67.9(3) . .
C64 Fe2 C55 121.4(3) . .
C61 Fe2 C62 41.2(3) . .
C59 Fe2 C62 159.2(3) . .
C60 Fe2 C62 68.3(4) . .
C58 Fe2 C62 126.8(3) . .
C64 Fe2 C62 67.1(4) . .
C55 Fe2 C62 158.9(3) . .
C61 Fe2 C56 108.8(3) . .
C59 Fe2 C56 67.9(3) . .
C60 Fe2 C56 123.6(4) . .
C58 Fe2 C56 67.5(3) . .
C64 Fe2 C56 158.0(4) . .
C55 Fe2 C56 39.4(3) . .
C62 Fe2 C56 126.6(3) . .
C61 Fe2 C57 126.8(4) . .
C59 Fe2 C57 67.1(3) . .
C60 Fe2 C57 162.3(4) . .
C58 Fe2 C57 39.8(3) . .
C64 Fe2 C57 157.5(4) . .
C55 Fe2 C57 67.4(3) . .
C62 Fe2 C57 112.8(3) . .
C56 Fe2 C57 40.5(3) . .
C61 Fe2 C63 68.1(3) . .
C59 Fe2 C63 123.0(3) . .
C60 Fe2 C63 67.8(4) . .
C58 Fe2 C63 109.6(3) . .
C64 Fe2 C63 40.7(4) . .
C55 Fe2 C63 159.2(3) . .
C62 Fe2 C63 38.6(3) . .
C56 Fe2 C63 160.5(3) . .
C57 Fe2 C63 124.9(3) . .
C64 C60 C61 108.2(8) . .
C64 C60 Fe2 70.7(5) . .
C61 C60 Fe2 68.5(5) . .
C62 C61 C60 105.5(8) . .
C62 C61 Fe2 70.9(4) . .
C60 C61 Fe2 69.6(5) . .
C63 C62 C61 110.4(8) . .
C63 C62 Fe2 72.2(4) . .
C61 C62 Fe2 67.9(4) . .
C62 C63 C64 107.5(8) . .
C62 C63 Fe2 69.2(4) . .
C64 C63 Fe2 68.0(4) . .
C60 C64 C63 108.2(9) . .
C60 C64 Fe2 69.1(5) . .
C63 C64 Fe2 71.3(5) . .
N50 Pt2 N51 89.8(3) . .
N50 Pt2 Cl50 179.4(2) . .
N51 Pt2 Cl50 89.6(3) . .
N50 Pt2 Cl51 87.8(2) . .
N51 Pt2 Cl51 177.6(3) . .
Cl50 Pt2 Cl51 92.77(8) . .
N13 Pd2 N19 89.4(2) . .
N13 Pd2 N15 179.8(3) . 2_764
N19 Pd2 N15 90.4(2) . 2_764
N13 Pd2 N21 91.2(2) . 2_764
N19 Pd2 N21 178.0(2) . 2_764
N15 Pd2 N21 88.9(2) 2_764 2_764
N13 C65 C69 121.2(6) . .
C66 N13 C65 120.3(5) . .
C66 N13 Pd2 119.2(4) . .
C65 N13 Pd2 120.5(4) . .
N13 C66 C67 121.8(7) . .
C68 C67 C66 118.7(7) . .
C67 C68 C69 120.4(6) . .
C65 C69 C68 117.5(7) . .
C65 C69 C70 121.7(7) . .
C68 C69 C70 120.6(6) . .
C71 C70 C69 177.6(9) . .
C70 C71 C72 175.0(11) . .
N14 C72 C73 122.9(7) . .
N14 C72 C71 116.4(7) . .
C73 C72 C71 120.7(8) . .
C72 C73 C74 119.2(7) . .
C75 C74 C73 117.5(7) . .
C75 C74 C84 124.6(7) . .
C73 C74 C84 117.8(7) . .
C74 C75 C76 120.4(7) . .
N14 C76 C75 122.4(7) . .
N14 C76 C77 116.1(6) . .
C75 C76 C77 121.3(7) . .
C72 N14 C76 117.6(6) . .
C78 C77 C76 174.1(8) . .
C77 C78 C79 178.7(9) . .
C80 C79 C83 117.9(6) . .
C80 C79 C78 122.5(6) . .
C83 C79 C78 119.7(6) . .
C81 C80 C79 119.7(6) . .
C82 C81 C80 119.2(7) . .
N15 C82 C81 121.5(7) . .
C83 N15 C82 120.0(6) . .
C83 N15 Pd2 120.2(4) . 2_764
C82 N15 Pd2 119.8(4) . 2_764
N15 C83 C79 121.7(6) . .
N16 C84 C74 109.0(7) . .
C85 N16 N17 110.3(6) . .
C85 N16 C84 129.5(8) . .
N17 N16 C84 119.2(8) . .
N18 N17 N16 105.6(6) . .
N17 N18 C86 111.2(7) . .
N16 C85 C86 106.5(7) . .
C85 C86 N18 106.3(7) . .
C85 C86 C87 129.6(8) . .
N18 C86 C87 124.0(8) . .
C88 C87 C91 106.0(8) . .
C88 C87 C86 127.6(8) . .
C91 C87 C86 125.9(8) . .
C88 C87 Fe3 69.3(5) . .
C91 C87 Fe3 69.7(4) . .
C86 C87 Fe3 119.4(5) . .
C89 C88 C87 107.0(12) . .
C89 C88 Fe3 69.2(5) . .
C87 C88 Fe3 69.7(4) . .
C90 C89 C88 110.5(12) . .
C90 C89 Fe3 72.1(6) . .
C88 C89 Fe3 70.1(5) . .
C89 C90 C91 106.7(10) . .
C89 C90 Fe3 68.2(6) . .
C91 C90 Fe3 69.3(5) . .
C90 C91 C87 109.8(11) . .
C90 C91 Fe3 71.2(6) . .
C87 C91 Fe3 69.1(5) . .
C95 Fe3 C89 171.3(6) . .
C95 Fe3 C88 144.2(3) . .
C89 Fe3 C88 40.7(5) . .
C95 Fe3 C87 111.5(3) . .
C89 Fe3 C87 68.3(4) . .
C88 Fe3 C87 41.0(4) . .
C95 Fe3 C92 68.3(3) . .
C89 Fe3 C92 118.8(6) . .
C88 Fe3 C92 109.9(4) . .
C87 Fe3 C92 131.0(3) . .
C95 Fe3 C91 107.2(4) . .
C89 Fe3 C91 66.6(6) . .
C88 Fe3 C91 68.2(5) . .
C87 Fe3 C91 41.2(3) . .
C92 Fe3 C91 170.0(3) . .
C95 Fe3 C94 41.0(3) . .
C89 Fe3 C94 134.7(4) . .
C88 Fe3 C94 173.9(3) . .
C87 Fe3 C94 144.8(3) . .
C92 Fe3 C94 67.9(3) . .
C91 Fe3 C94 115.1(4) . .
C95 Fe3 C96 41.2(3) . .
C89 Fe3 C96 147.4(6) . .
C88 Fe3 C96 113.3(4) . .
C87 Fe3 C96 105.2(3) . .
C92 Fe3 C96 40.6(3) . .
C91 Fe3 C96 130.3(3) . .
C94 Fe3 C96 69.0(3) . .
C95 Fe3 C93 68.3(3) . .
C89 Fe3 C93 113.4(4) . .
C88 Fe3 C93 134.2(4) . .
C87 Fe3 C93 170.5(4) . .
C92 Fe3 C93 39.6(3) . .
C91 Fe3 C93 148.3(4) . .
C94 Fe3 C93 40.6(3) . .
C96 Fe3 C93 68.1(3) . .
C95 Fe3 C90 131.7(5) . .
C89 Fe3 C90 39.7(6) . .
C88 Fe3 C90 68.2(5) . .
C87 Fe3 C90 68.5(4) . .
C92 Fe3 C90 149.8(4) . .
C91 Fe3 C90 39.5(4) . .
C94 Fe3 C90 110.7(4) . .
C96 Fe3 C90 169.3(5) . .
C93 Fe3 C90 119.1(4) . .
C93 C92 C96 109.8(8) . .
C93 C92 Fe3 70.8(5) . .
C96 C92 Fe3 70.0(4) . .
C92 C93 C94 108.5(7) . .
C92 C93 Fe3 69.6(4) . .
C94 C93 Fe3 69.2(4) . .
C93 C94 C95 107.0(7) . .
C93 C94 Fe3 70.2(4) . .
C95 C94 Fe3 68.4(4) . .
C94 C95 C96 108.7(7) . .
C94 C95 Fe3 70.6(4) . .
C96 C95 Fe3 70.6(4) . .
C92 C96 C95 106.0(7) . .
C92 C96 Fe3 69.4(4) . .
C95 C96 Fe3 68.1(4) . .
N19 C97 C101 121.1(7) . .
C98 N19 C97 119.8(6) . .
C98 N19 Pd2 120.7(5) . .
C97 N19 Pd2 119.4(4) . .
N19 C98 C99 121.1(7) . .
C100 C99 C98 119.2(7) . .
C99 C100 C101 119.6(7) . .
C100 C101 C97 119.2(7) . .
C100 C101 C102 121.3(7) . .
C97 C101 C102 119.5(7) . .
C103 C102 C101 174.0(9) . .
C102 C103 C104 170.6(10) . .
N20 C104 C105 123.8(8) . .
N20 C104 C103 116.6(8) . .
C105 C104 C103 119.6(8) . .
C106 C105 C104 119.4(8) . .
C105 C106 C107 117.6(8) . .
C105 C106 C116 119.1(8) . .
C107 C106 C116 123.3(8) . .
C108 C107 C106 119.9(8) . .
N20 C108 C107 122.6(8) . .
N20 C108 C109 118.2(8) . .
C107 C108 C109 119.0(8) . .
C104 N20 C108 116.6(7) . .
C110 C109 C108 177.3(12) . .
C109 C110 C111 178.1(10) . .
C112 C111 C115 120.2(7) . .
C112 C111 C110 122.2(7) . .
C115 C111 C110 117.5(7) . .
C113 C112 C111 117.3(6) . .
C112 C113 C114 119.2(6) . .
N21 C114 C113 122.8(6) . .
C115 N21 C114 119.8(6) . .
C115 N21 Pd2 120.9(4) . 2_764
C114 N21 Pd2 119.3(4) . 2_764
N21 C115 C111 120.6(6) . .
N22 C116 C106 112.3(8) . .
C117 N22 N23 114.0(7) . .
C117 N22 C116 127.4(9) . .
N23 N22 C116 117.9(8) . .
N24 N23 N22 105.0(7) . .
N23 N24 C118 110.7(7) . .
N22 C117 C118 102.2(8) . .
N24 C118 C117 107.9(7) . .
N24 C118 C119 122.5(8) . .
C117 C118 C119 129.2(9) . .
C123 C119 C120 106.0(8) . .
C123 C119 C118 127.9(9) . .
C120 C119 C118 126.0(9) . .
C123 C119 Fe4 70.0(5) . .
C120 C119 Fe4 69.0(5) . .
C118 C119 Fe4 123.3(6) . .
C121 C120 C119 107.7(10) . .
C121 C120 Fe4 70.7(5) . .
C119 C120 Fe4 69.2(5) . .
C122 C121 C120 108.3(9) . .
C122 C121 Fe4 67.8(5) . .
C120 C121 Fe4 68.2(5) . .
C121 C122 C123 107.8(10) . .
C121 C122 Fe4 71.8(6) . .
C123 C122 Fe4 71.0(5) . .
C122 C123 C119 109.9(10) . .
C122 C123 Fe4 68.4(5) . .
C119 C123 Fe4 69.1(5) . .
C122 Fe4 C126 164.1(5) . .
C122 Fe4 C125 154.3(5) . .
C126 Fe4 C125 40.9(4) . .
C122 Fe4 C124 119.4(5) . .
C126 Fe4 C124 69.7(4) . .
C125 Fe4 C124 42.3(4) . .
C122 Fe4 C127 128.6(4) . .
C126 Fe4 C127 39.4(4) . .
C125 Fe4 C127 67.8(4) . .
C124 Fe4 C127 68.7(4) . .
C122 Fe4 C120 69.5(5) . .
C126 Fe4 C120 105.8(4) . .
C125 Fe4 C120 123.2(4) . .
C124 Fe4 C120 162.1(4) . .
C127 Fe4 C120 119.4(4) . .
C122 Fe4 C128 110.1(3) . .
C126 Fe4 C128 67.8(3) . .
C125 Fe4 C128 67.8(3) . .
C124 Fe4 C128 39.4(3) . .
C127 Fe4 C128 41.2(3) . .
C120 Fe4 C128 156.3(3) . .
C122 Fe4 C119 70.0(4) . .
C126 Fe4 C119 117.3(4) . .
C125 Fe4 C119 103.8(3) . .
C124 Fe4 C119 123.7(4) . .
C127 Fe4 C119 152.5(4) . .
C120 Fe4 C119 41.8(4) . .
C128 Fe4 C119 161.8(3) . .
C122 Fe4 C123 40.7(4) . .
C126 Fe4 C123 153.2(4) . .
C125 Fe4 C123 118.8(4) . .
C124 Fe4 C123 107.3(5) . .
C127 Fe4 C123 166.1(4) . .
C120 Fe4 C123 68.5(5) . .
C128 Fe4 C123 127.6(4) . .
C119 Fe4 C123 40.9(4) . .
C122 Fe4 C121 40.4(5) . .
C126 Fe4 C121 126.4(5) . .
C125 Fe4 C121 162.2(5) . .
C124 Fe4 C121 155.1(4) . .
C127 Fe4 C121 110.4(4) . .
C120 Fe4 C121 41.0(4) . .
C128 Fe4 C121 123.3(3) . .
C119 Fe4 C121 69.3(4) . .
C123 Fe4 C121 67.3(5) . .
C128 C124 C125 106.2(8) . .
C128 C124 Fe4 70.6(4) . .
C125 C124 Fe4 68.6(5) . .
C126 C125 C124 107.2(8) . .
C126 C125 Fe4 69.5(5) . .
C124 C125 Fe4 69.1(5) . .
C127 C126 C125 109.0(8) . .
C127 C126 Fe4 70.8(5) . .
C125 C126 Fe4 69.6(5) . .
C126 C127 C128 107.9(8) . .
C126 C127 Fe4 69.8(5) . .
C128 C127 Fe4 69.5(4) . .
C124 C128 C127 109.7(6) . .
C124 C128 Fe4 70.0(4) . .
C127 C128 Fe4 69.3(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pd1 N3 2.023(7) 2_765
Pd1 N9 2.024(6) 2_765
Pd1 N1 2.029(7) .
Pd1 N7 2.045(6) .
C1 N1 1.346(10) .
C1 C5 1.424(11) .
N1 C2 1.330(12) .
C2 C3 1.357(16) .
C3 C4 1.383(16) .
C4 C5 1.388(13) .
C5 C6 1.397(13) .
C6 C7 1.176(13) .
C7 C8 1.440(14) .
C8 C9 1.353(11) .
C8 N2 1.396(12) .
C9 C10 1.386(13) .
C10 C11 1.398(14) .
C10 C20 1.550(12) .
C11 C12 1.367(11) .
C12 N2 1.361(11) .
C12 C13 1.472(16) .
C13 C14 1.184(15) .
C14 C15 1.389(15) .
C15 C19 1.369(12) .
C15 C16 1.408(13) .
C16 C17 1.362(17) .
C17 C18 1.357(16) .
C18 N3 1.350(11) .
C19 N3 1.339(11) .
N3 Pd1 2.023(7) 2_765
C20 N4 1.347(14) .
N4 N5 1.321(13) .
N4 C21 1.351(13) .
N5 N6 1.351(13) .
N6 C22 1.490(16) .
C21 C22 1.291(17) .
C22 C23 1.470(16) .
C23 C24 1.35(2) .
C23 C27 1.38(2) .
C23 Fe1 2.027(10) .
C24 C25 1.393(18) .
C24 Fe1 2.041(13) .
C25 C26 1.48(2) .
C25 Fe1 2.061(16) .
C26 C27 1.34(2) .
C26 Fe1 2.017(9) .
C27 Fe1 1.933(16) .
Fe1 C30 2.030(13) .
Fe1 C29 2.055(11) .
Fe1 C31 2.065(16) .
Fe1 C32 2.080(13) .
Fe1 C28 2.093(19) .
C28 C29 1.39(2) .
C28 C32 1.58(2) .
C29 C30 1.49(2) .
C30 C31 1.388(19) .
C31 C32 1.51(2) .
C33 N7 1.327(10) .
C33 C37 1.382(10) .
N7 C34 1.365(9) .
C34 C35 1.347(11) .
C35 C36 1.374(12) .
C36 C37 1.404(11) .
C37 C38 1.471(13) .
C38 C39 1.168(13) .
C39 C40 1.428(14) .
C40 N8 1.329(13) .
C40 C41 1.407(15) .
C41 C42 1.367(15) .
C42 C43 1.351(14) .
C42 C52 1.538(15) .
C43 C44 1.388(14) .
C44 N8 1.310(12) .
C44 C45 1.495(13) .
C45 C46 1.171(12) .
C46 C47 1.477(13) .
C47 C48 1.378(12) .
C47 C51 1.379(11) .
C48 C49 1.351(13) .
C49 C50 1.413(13) .
C50 N9 1.303(11) .
N9 C51 1.375(10) .
N9 Pd1 2.024(6) 2_765
C52 N10 1.444(18) .
N10 C53 1.282(14) .
N10 N11 1.320(18) .
N11 N12 1.352(16) .
N12 C54 1.361(11) .
C53 C54 1.389(13) .
C54 C55 1.446(10) .
C55 C56 1.385(10) .
C55 C59 1.442(9) .
C55 Fe2 2.039(7) .
C56 C57 1.432(11) .
C56 Fe2 2.063(8) .
C57 C58 1.397(10) .
C57 Fe2 2.072(8) .
C58 C59 1.366(10) .
C58 Fe2 2.037(6) .
C59 Fe2 2.005(7) .
Fe2 C61 2.004(8) .
Fe2 C60 2.018(9) .
Fe2 C64 2.038(9) .
Fe2 C62 2.044(8) .
Fe2 C63 2.083(8) .
C60 C64 1.392(15) .
C60 C61 1.438(15) .
C61 C62 1.425(12) .
C62 C63 1.365(11) .
C63 C64 1.432(13) .
Pt2 N50 2.030(7) .
Pt2 N51 2.064(8) .
Pt2 Cl50 2.307(2) .
Pt2 Cl51 2.314(2) .
Pd2 N13 2.007(5) .
Pd2 N19 2.013(5) .
Pd2 N15 2.015(5) 2_764
Pd2 N21 2.025(5) 2_764
C65 N13 1.336(9) .
C65 C69 1.388(9) .
N13 C66 1.326(8) .
C66 C67 1.378(9) .
C67 C68 1.354(11) .
C68 C69 1.399(10) .
C69 C70 1.410(11) .
C70 C71 1.180(12) .
C71 C72 1.445(12) .
C72 N14 1.352(10) .
C72 C73 1.388(11) .
C73 C74 1.415(12) .
C74 C75 1.371(11) .
C74 C84 1.512(10) .
C75 C76 1.396(10) .
C76 N14 1.352(10) .
C76 C77 1.424(10) .
C77 C78 1.193(10) .
C78 C79 1.441(10) .
C79 C80 1.380(12) .
C79 C83 1.398(9) .
C80 C81 1.380(12) .
C81 C82 1.366(10) .
C82 N15 1.342(9) .
N15 C83 1.325(8) .
N15 Pd2 2.015(5) 2_764
C84 N16 1.471(11) .
N16 C85 1.343(10) .
N16 N17 1.368(11) .
N17 N18 1.286(10) .
N18 C86 1.378(10) .
C85 C86 1.343(11) .
C86 C87 1.440(11) .
C87 C88 1.418(13) .
C87 C91 1.429(12) .
C87 Fe3 2.028(7) .
C88 C89 1.402(16) .
C88 Fe3 2.021(8) .
C89 C90 1.38(2) .
C89 Fe3 2.009(9) .
C90 C91 1.384(14) .
C90 Fe3 2.059(9) .
C91 Fe3 2.034(9) .
Fe3 C95 2.008(7) .
Fe3 C92 2.034(8) .
Fe3 C94 2.037(7) .
Fe3 C96 2.041(7) .
Fe3 C93 2.049(8) .
C92 C93 1.383(12) .
C92 C96 1.415(11) .
C93 C94 1.417(11) .
C94 C95 1.418(11) .
C95 C96 1.426(11) .
C97 N19 1.355(9) .
C97 C101 1.398(10) .
N19 C98 1.339(8) .
C98 C99 1.418(10) .
C99 C100 1.363(12) .
C100 C101 1.390(11) .
C101 C102 1.414(11) .
C102 C103 1.223(12) .
C103 C104 1.411(12) .
C104 N20 1.351(11) .
C104 C105 1.378(12) .
C105 C106 1.362(12) .
C106 C107 1.417(12) .
C106 C116 1.496(12) .
C107 C108 1.361(12) .
C108 N20 1.359(11) .
C108 C109 1.418(13) .
C109 C110 1.199(12) .
C110 C111 1.445(11) .
C111 C112 1.376(11) .
C111 C115 1.407(10) .
C112 C113 1.374(11) .
C113 C114 1.387(10) .
C114 N21 1.312(8) .
N21 C115 1.311(8) .
N21 Pd2 2.025(5) 2_764
C116 N22 1.489(11) .
N22 C117 1.323(11) .
N22 N23 1.343(11) .
N23 N24 1.275(9) .
N24 C118 1.358(11) .
C117 C118 1.377(12) .
C118 C119 1.449(11) .
C119 C123 1.415(14) .
C119 C120 1.440(13) .
C119 Fe4 2.020(8) .
C120 C121 1.425(14) .
C120 Fe4 2.016(9) .
C121 C122 1.398(17) .
C121 Fe4 2.049(9) .
C122 C123 1.400(13) .
C122 Fe4 1.998(9) .
C123 Fe4 2.032(9) .
Fe4 C126 2.001(9) .
Fe4 C125 2.002(8) .
Fe4 C124 2.010(8) .
Fe4 C127 2.013(8) .
Fe4 C128 2.017(4) .
C124 C128 1.358(9) .
C124 C125 1.446(13) .
C125 C126 1.400(15) .
C126 C127 1.353(14) .
C127 C128 1.417(10) .
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
1 -0.006 0.000 0.000 2149.0 281.7
