#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/43/1514305.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_1514305
loop_
_publ_author_name
'Lewis, James E. M.'
'Elliott, Anastasia B. S.'
'McAdam, C. John'
'Gordon, Keith C.'
'Crowley, James D.'
_publ_section_title
;
 ‘Click’ to functionalise: synthesis, characterisation and
 enhancement of the physical properties of a series of exo- and
 endo-functionalised Pd2L4 nanocages
;
_journal_issue                   5
_journal_name_full               'Chemical Science'
_journal_page_first              1833
_journal_paper_doi               10.1039/c4sc00434e
_journal_volume                  5
_journal_year                    2014
_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    100(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_molecular_graphics    'Mercury 3.0'
_computing_publication_material  'enCIFer Version 1.3'
_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         4.172
_refine_diff_density_min         -3.203
_refine_diff_density_rms         0.163
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1485
_refine_ls_number_reflns         41676
_refine_ls_number_restraints     23
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.1333
_refine_ls_R_factor_gt           0.0934
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001
_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          0.2786
_refine_ls_wR_factor_ref         0.3050
_reflns_number_gt                22833
_reflns_number_total             41676
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c4sc00434e2.cif
_cod_data_source_block           jl241hg
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_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               1514305
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 1.10052(4) 0.24168(3) -0.00169(2) 0.06100(15) Uani 1 1 d . . .
C1 C 0.9149(5) 0.2916(4) 0.0223(3) 0.0650(17) Uani 1 1 d . . .
H1 H 0.9385 0.3301 0.0164 0.078 Uiso 1 1 calc R . .
N1 N 0.9703(5) 0.2414(3) 0.0185(3) 0.0631(14) Uani 1 1 d . . .
C2 C 0.9380(8) 0.1886(5) 0.0306(4) 0.087(3) Uani 1 1 d . . .
H2 H 0.9780 0.1548 0.0312 0.105 Uiso 1 1 calc R . .
C3 C 0.8513(8) 0.1816(6) 0.0420(6) 0.103(3) Uani 1 1 d . . .
H3 H 0.8304 0.1427 0.0484 0.123 Uiso 1 1 calc R . .
C4 C 0.7936(7) 0.2309(5) 0.0442(4) 0.087(3) Uani 1 1 d . . .
H4 H 0.7324 0.2261 0.0522 0.105 Uiso 1 1 calc R . .
C5 C 0.8239(6) 0.2886(5) 0.0346(4) 0.075(2) Uani 1 1 d . . .
C6 C 0.7656(6) 0.3404(4) 0.0406(3) 0.0698(19) Uani 1 1 d . . .
C7 C 0.7095(6) 0.3784(5) 0.0460(3) 0.074(2) Uani 1 1 d . . .
C8 C 0.6371(5) 0.4228(5) 0.0557(3) 0.074(2) Uani 1 1 d . . .
C9 C 0.5572(5) 0.4061(5) 0.0727(4) 0.071(2) Uani 1 1 d . . .
H9 H 0.5487 0.3639 0.0765 0.086 Uiso 1 1 calc R . .
C10 C 0.4880(5) 0.4486(5) 0.0845(4) 0.080(2) Uani 1 1 d . . .
C11 C 0.5009(5) 0.5101(5) 0.0758(3) 0.074(2) Uani 1 1 d . . .
H11 H 0.4540 0.5402 0.0810 0.088 Uiso 1 1 calc R . .
C12 C 0.5831(5) 0.5245(4) 0.0595(3) 0.0679(19) Uani 1 1 d . . .
N2 N 0.6521(4) 0.4835(4) 0.0477(3) 0.0708(17) Uani 1 1 d . . .
C13 C 0.6003(5) 0.5892(7) 0.0517(4) 0.086(3) Uani 1 1 d . . .
C14 C 0.6124(6) 0.6405(5) 0.0459(4) 0.072(2) Uani 1 1 d . . .
C15 C 0.6433(6) 0.6993(5) 0.0399(3) 0.078(2) Uani 1 1 d . . .
C16 C 0.5913(8) 0.7538(7) 0.0472(5) 0.102(4) Uani 1 1 d . . .
H16 H 0.5297 0.7523 0.0555 0.123 Uiso 1 1 calc R . .
C17 C 0.6304(9) 0.8095(6) 0.0423(5) 0.108(4) Uani 1 1 d . . .
H17 H 0.5954 0.8468 0.0472 0.129 Uiso 1 1 calc R . .
C18 C 0.7196(8) 0.8122(5) 0.0303(4) 0.090(3) Uani 1 1 d . . .
H18 H 0.7465 0.8517 0.0289 0.108 Uiso 1 1 calc R . .
C19 C 0.7311(5) 0.7042(4) 0.0254(3) 0.0643(17) Uani 1 1 d . . .
H19 H 0.7665 0.6670 0.0184 0.077 Uiso 1 1 calc R . .
N3 N 0.7687(5) 0.7590(4) 0.0208(3) 0.0718(17) Uani 1 1 d . . .
C20 C 0.3970(6) 0.4317(5) 0.1033(4) 0.093(3) Uani 1 1 d D . .
H20A H 0.3713 0.4706 0.1280 0.112 Uiso 1 1 calc R . .
H20B H 0.3540 0.4146 0.0690 0.112 Uiso 1 1 calc R . .
N4 N 0.4108(4) 0.3839(5) 0.1351(3) 0.085(2) Uani 1 1 d D . .
N5 N 0.3930(5) 0.3232(6) 0.1094(4) 0.098(3) Uani 1 1 d . . .
N6 N 0.4276(5) 0.2873(6) 0.1431(5) 0.110(3) Uani 1 1 d . . .
C21 C 0.4559(6) 0.3940(8) 0.1867(5) 0.103(4) Uani 1 1 d . . .
H21 H 0.4758 0.4341 0.2123 0.123 Uiso 1 1 calc R . .
C22 C 0.4668(6) 0.3380(6) 0.1948(4) 0.088(3) Uani 1 1 d . . .
C23 C 0.5131(5) 0.3194(5) 0.2429(4) 0.110(3) Uani 1 1 d GU . .
C24 C 0.5550(5) 0.3642(5) 0.2922(4) 0.112(3) Uani 1 1 d GU . .
H24 H 0.5558 0.4095 0.2992 0.135 Uiso 1 1 calc R . .
C25 C 0.5956(5) 0.3297(6) 0.3290(4) 0.141(5) Uani 1 1 d GU . .
H25 H 0.6283 0.3477 0.3652 0.169 Uiso 1 1 calc R . .
C26 C 0.5787(5) 0.2635(6) 0.3026(5) 0.140(5) Uani 1 1 d GU . .
H26 H 0.5982 0.2294 0.3178 0.168 Uiso 1 1 calc R . .
C27 C 0.5277(5) 0.2572(5) 0.2493(5) 0.136(4) Uani 1 1 d GU . .
H27 H 0.5070 0.2180 0.2226 0.163 Uiso 1 1 calc R . .
Fe1 Fe 0.64771(9) 0.30112(13) 0.25001(9) 0.1310(8) Uani 1 1 d . . .
C28 C 0.7188(6) 0.2501(6) 0.1851(5) 0.141(6) Uani 1 1 d G . .
H28 H 0.6993 0.2110 0.1579 0.169 Uiso 1 1 calc R . .
C29 C 0.7030(6) 0.3133(8) 0.1792(5) 0.149(7) Uani 1 1 d G . .
H29 H 0.6712 0.3234 0.1473 0.178 Uiso 1 1 calc R . .
C30 C 0.7437(6) 0.3585(6) 0.2299(6) 0.135(6) Uani 1 1 d G . .
H30 H 0.7436 0.4039 0.2375 0.162 Uiso 1 1 calc R . .
C31 C 0.7847(6) 0.3233(6) 0.2671(4) 0.115(4) Uani 1 1 d GU . .
H31 H 0.8164 0.3412 0.3037 0.138 Uiso 1 1 calc R . .
C32 C 0.7693(5) 0.2563(6) 0.2395(4) 0.141(7) Uani 1 1 d G . .
H32 H 0.7890 0.2220 0.2545 0.169 Uiso 1 1 calc R . .
C33 C 1.1416(5) 0.3359(4) 0.1121(3) 0.0563(15) Uani 1 1 d . . .
H33 H 1.1145 0.3649 0.0929 0.068 Uiso 1 1 calc R . .
N7 N 1.1446(4) 0.2742(3) 0.0833(2) 0.0597(13) Uani 1 1 d . . .
C34 C 1.1853(5) 0.2334(4) 0.1111(3) 0.0635(17) Uani 1 1 d . . .
H34 H 1.1896 0.1895 0.0909 0.076 Uiso 1 1 calc R . .
C35 C 1.2199(5) 0.2539(5) 0.1672(4) 0.071(2) Uani 1 1 d . . .
H35 H 1.2463 0.2240 0.1855 0.085 Uiso 1 1 calc R . .
C36 C 1.2170(4) 0.3168(4) 0.1973(3) 0.0608(16) Uani 1 1 d . . .
H36 H 1.2414 0.3315 0.2362 0.073 Uiso 1 1 calc R . .
C37 C 1.1761(5) 0.3591(4) 0.1682(3) 0.0609(16) Uani 1 1 d . . .
C38 C 1.1666(6) 0.4276(5) 0.1971(3) 0.072(2) Uani 1 1 d . . .
C39 C 1.1542(7) 0.4804(4) 0.2211(5) 0.080(2) Uani 1 1 d . . .
C40 C 1.1393(8) 0.5436(4) 0.2566(4) 0.091(3) Uani 1 1 d . . .
C41 C 1.1636(10) 0.5612(4) 0.3165(5) 0.115(5) Uani 1 1 d . . .
H41 H 1.1874 0.5310 0.3354 0.138 Uiso 1 1 calc R . .
C42 C 1.1517(12) 0.6235(5) 0.3463(5) 0.135(6) Uani 1 1 d . . .
C43 C 1.1129(10) 0.6649(4) 0.3195(4) 0.112(5) Uani 1 1 d . . .
H43 H 1.1015 0.7076 0.3402 0.135 Uiso 1 1 calc R . .
C44 C 1.0902(8) 0.6430(4) 0.2604(4) 0.093(3) Uani 1 1 d . . .
N8 N 1.1009(6) 0.5843(4) 0.2301(3) 0.0801(19) Uani 1 1 d . . .
C45 C 1.0499(8) 0.6893(4) 0.2316(4) 0.084(3) Uani 1 1 d . . .
C46 C 1.0242(7) 0.7290(4) 0.2083(4) 0.082(2) Uani 1 1 d . . .
C47 C 0.9941(7) 0.7737(4) 0.1760(3) 0.078(2) Uani 1 1 d . . .
C48 C 0.9903(8) 0.8379(4) 0.2033(4) 0.085(3) Uani 1 1 d . . .
H48 H 1.0083 0.8539 0.2432 0.102 Uiso 1 1 calc R . .
C49 C 0.9598(8) 0.8780(5) 0.1716(4) 0.088(3) Uani 1 1 d . . .
H49 H 0.9568 0.9226 0.1893 0.106 Uiso 1 1 calc R . .
C50 C 0.9325(7) 0.8532(4) 0.1121(4) 0.079(2) Uani 1 1 d . . .
H50 H 0.9089 0.8811 0.0906 0.095 Uiso 1 1 calc R . .
N9 N 0.9395(5) 0.7929(3) 0.0867(2) 0.0654(15) Uani 1 1 d . . .
C51 C 0.9725(6) 0.7515(4) 0.1171(3) 0.0676(18) Uani 1 1 d . . .
H51 H 0.9805 0.7077 0.0978 0.081 Uiso 1 1 calc R . .
C52 C 1.2045(11) 0.6431(6) 0.4080(6) 0.121(4) Uani 1 1 d U . .
H52A H 1.1941 0.6103 0.4288 0.145 Uiso 1 1 calc R . .
H52B H 1.2704 0.6473 0.4047 0.145 Uiso 1 1 calc R . .
N10 N 1.1682(10) 0.7065(4) 0.4397(4) 0.114(4) Uani 1 1 d . . .
N11 N 1.0912(10) 0.7139(6) 0.4659(5) 0.131(5) Uani 1 1 d . . .
N12 N 1.0809(6) 0.7769(4) 0.4874(3) 0.097(3) Uani 1 1 d . . .
C53 C 1.2082(8) 0.7604(4) 0.4414(4) 0.086(3) Uani 1 1 d . . .
H53 H 1.2630 0.7669 0.4254 0.104 Uiso 1 1 calc R . .
C54 C 1.1525(5) 0.8068(4) 0.4722(3) 0.0622(17) Uani 1 1 d . . .
C55 C 1.1614(4) 0.8761(3) 0.4860(3) 0.0515(13) Uani 1 1 d . . .
C56 C 1.0949(5) 0.9178(4) 0.5087(3) 0.0637(17) Uani 1 1 d . . .
H56 H 1.0376 0.9059 0.5186 0.076 Uiso 1 1 calc R . .
C57 C 1.1272(5) 0.9817(4) 0.5146(3) 0.0639(17) Uani 1 1 d . . .
H57 H 1.0960 1.0199 0.5296 0.077 Uiso 1 1 calc R . .
C58 C 1.2148(4) 0.9773(3) 0.4940(3) 0.0550(14) Uani 1 1 d . . .
H58 H 1.2527 1.0125 0.4929 0.066 Uiso 1 1 calc R . .
C59 C 1.2361(4) 0.9138(3) 0.4759(3) 0.0556(14) Uani 1 1 d . . .
H59 H 1.2904 0.8976 0.4596 0.067 Uiso 1 1 calc R . .
Fe2 Fe 1.12451(6) 0.92791(5) 0.42903(4) 0.0545(2) Uani 1 1 d . . .
C60 C 1.0886(9) 0.8621(4) 0.3531(4) 0.089(3) Uani 1 1 d . . .
H60 H 1.0896 0.8168 0.3458 0.107 Uiso 1 1 calc R . .
C61 C 1.0147(6) 0.9014(5) 0.3735(4) 0.080(3) Uani 1 1 d . . .
H61 H 0.9588 0.8881 0.3842 0.096 Uiso 1 1 calc R . .
C62 C 1.0425(5) 0.9654(4) 0.3744(4) 0.0678(19) Uani 1 1 d . . .
H62 H 1.0064 1.0020 0.3848 0.081 Uiso 1 1 calc R . .
C63 C 1.1286(6) 0.9655(4) 0.3581(3) 0.0681(19) Uani 1 1 d . . .
H63 H 1.1625 1.0019 0.3553 0.082 Uiso 1 1 calc R . .
C64 C 1.1585(7) 0.9015(5) 0.3459(3) 0.080(2) Uani 1 1 d . . .
H64 H 1.2169 0.8880 0.3347 0.096 Uiso 1 1 calc R . .
Pt2 Pt 0.92620(2) 0.510682(16) -0.051690(13) 0.06893(12) Uani 1 1 d . . .
N50 N 0.9428(5) 0.4251(3) -0.1099(3) 0.0715(16) Uani 1 1 d . . .
H50A H 0.9853 0.4299 -0.1339 0.086 Uiso 1 1 calc R . .
H50B H 0.8892 0.4114 -0.1309 0.086 Uiso 1 1 calc R . .
H50C H 0.9612 0.3958 -0.0910 0.086 Uiso 1 1 calc R . .
N51 N 0.8288(6) 0.4690(4) -0.0155(4) 0.093(2) Uani 1 1 d . . .
H51A H 0.8073 0.4990 0.0142 0.111 Uiso 1 1 calc R . .
H51B H 0.8535 0.4370 -0.0021 0.111 Uiso 1 1 calc R . .
H51C H 0.7826 0.4526 -0.0426 0.111 Uiso 1 1 calc R . .
Cl50 Cl 0.90740(15) 0.60745(10) 0.01473(9) 0.0743(5) Uani 1 1 d . . .
Cl51 Cl 1.03442(17) 0.55361(12) -0.09615(10) 0.0817(6) Uani 1 1 d . . .
Pd2 Pd 0.93500(3) 0.75532(2) -0.359539(18) 0.04166(11) Uani 1 1 d . . .
C65 C 0.7790(4) 0.6665(3) -0.3811(3) 0.0557(15) Uani 1 1 d . . .
H65 H 0.8201 0.6372 -0.4015 0.067 Uiso 1 1 calc R . .
N13 N 0.8068(3) 0.7265(2) -0.3559(2) 0.0483(11) Uani 1 1 d . . .
C66 C 0.7512(4) 0.7678(3) -0.3251(3) 0.0557(15) Uani 1 1 d . . .
H66 H 0.7732 0.8100 -0.3059 0.067 Uiso 1 1 calc R . .
C67 C 0.6629(5) 0.7505(4) -0.3206(4) 0.0651(18) Uani 1 1 d . . .
H67 H 0.6233 0.7811 -0.3002 0.078 Uiso 1 1 calc R . .
C68 C 0.6333(5) 0.6895(4) -0.3457(4) 0.0667(19) Uani 1 1 d . . .
H68 H 0.5734 0.6765 -0.3414 0.080 Uiso 1 1 calc R . .
C69 C 0.6906(4) 0.6454(4) -0.3781(3) 0.0625(17) Uani 1 1 d . . .
C70 C 0.6622(5) 0.5805(4) -0.4023(4) 0.073(2) Uani 1 1 d . . .
C71 C 0.6351(5) 0.5272(4) -0.4218(5) 0.082(2) Uani 1 1 d . . .
C72 C 0.6044(5) 0.4611(4) -0.4422(4) 0.070(2) Uani 1 1 d . . .
C73 C 0.5302(5) 0.4387(4) -0.4211(4) 0.082(3) Uani 1 1 d . . .
H73 H 0.4976 0.4673 -0.3931 0.099 Uiso 1 1 calc R . .
C74 C 0.5029(5) 0.3734(4) -0.4410(4) 0.074(2) Uani 1 1 d . . .
C75 C 0.5520(5) 0.3348(4) -0.4822(3) 0.0658(18) Uani 1 1 d . . .
H75 H 0.5346 0.2909 -0.4979 0.079 Uiso 1 1 calc R . .
C76 C 0.6273(4) 0.3604(4) -0.5008(3) 0.0624(17) Uani 1 1 d . . .
N14 N 0.6539(4) 0.4224(3) -0.4816(3) 0.0682(16) Uani 1 1 d . . .
C77 C 0.6847(4) 0.3195(4) -0.5396(3) 0.0600(16) Uani 1 1 d . . .
C78 C 0.7316(4) 0.2824(4) -0.5681(3) 0.0563(15) Uani 1 1 d . . .
C79 C 0.7905(4) 0.2376(3) -0.6028(3) 0.0548(14) Uani 1 1 d . . .
C80 C 0.7615(5) 0.1754(4) -0.6329(4) 0.075(2) Uani 1 1 d . . .
H80 H 0.7007 0.1615 -0.6322 0.090 Uiso 1 1 calc R . .
C81 C 0.8212(6) 0.1347(4) -0.6633(4) 0.078(2) Uani 1 1 d . . .
H81 H 0.8026 0.0918 -0.6828 0.094 Uiso 1 1 calc R . .
C82 C 0.9083(5) 0.1561(4) -0.6654(3) 0.0628(16) Uani 1 1 d . . .
H82 H 0.9492 0.1280 -0.6874 0.075 Uiso 1 1 calc R . .
N15 N 0.9366(3) 0.2158(3) -0.6370(2) 0.0493(11) Uani 1 1 d . . .
C83 C 0.8793(4) 0.2560(3) -0.6068(3) 0.0497(13) Uani 1 1 d . . .
H83 H 0.8998 0.2986 -0.5875 0.060 Uiso 1 1 calc R . .
C84 C 0.4231(6) 0.3505(4) -0.4158(4) 0.085(3) Uani 1 1 d . . .
H84A H 0.4429 0.3423 -0.3785 0.102 Uiso 1 1 calc R . .
H84B H 0.3770 0.3838 -0.4090 0.102 Uiso 1 1 calc R . .
N16 N 0.3839(4) 0.2914(3) -0.4559(3) 0.0718(18) Uani 1 1 d . . .
N17 N 0.3331(4) 0.2951(3) -0.5038(3) 0.0696(17) Uani 1 1 d . . .
N18 N 0.3189(4) 0.2359(3) -0.5353(3) 0.0679(16) Uani 1 1 d . . .
C85 C 0.4032(5) 0.2297(4) -0.4588(3) 0.0624(17) Uani 1 1 d . . .
H85 H 0.4385 0.2146 -0.4310 0.075 Uiso 1 1 calc R . .
C86 C 0.3626(4) 0.1945(4) -0.5087(4) 0.0635(17) Uani 1 1 d . . .
C87 C 0.3656(4) 0.1256(3) -0.5354(3) 0.0678(19) Uani 1 1 d G . .
C88 C 0.3322(4) 0.0926(3) -0.5921(3) 0.090(3) Uani 1 1 d G . .
H88 H 0.2970 0.1103 -0.6182 0.108 Uiso 1 1 calc R . .
C89 C 0.3604(5) 0.0286(3) -0.6030(4) 0.121(5) Uani 1 1 d G . .
H89 H 0.3474 -0.0043 -0.6378 0.146 Uiso 1 1 calc R . .
C90 C 0.4112(5) 0.0221(3) -0.5532(4) 0.110(5) Uani 1 1 d G . .
H90 H 0.4384 -0.0159 -0.5485 0.132 Uiso 1 1 calc R . .
C91 C 0.4144(4) 0.0821(3) -0.5114(3) 0.078(2) Uani 1 1 d G . .
H91 H 0.4442 0.0915 -0.4737 0.093 Uiso 1 1 calc R . .
Fe3 Fe 0.46870(6) 0.09130(5) -0.58394(5) 0.0606(2) Uani 1 1 d . . .
C92 C 0.5187(5) 0.1171(4) -0.6508(4) 0.0689(19) Uani 1 1 d . . .
H92 H 0.4851 0.1177 -0.6857 0.083 Uiso 1 1 calc R . .
C93 C 0.5657(5) 0.0656(4) -0.6415(3) 0.0659(18) Uani 1 1 d . . .
H93 H 0.5705 0.0255 -0.6691 0.079 Uiso 1 1 calc R . .
C94 C 0.6058(5) 0.0825(4) -0.5840(4) 0.0658(18) Uani 1 1 d . . .
H94 H 0.6415 0.0560 -0.5662 0.079 Uiso 1 1 calc R . .
C95 C 0.5819(4) 0.1471(4) -0.5580(3) 0.0613(17) Uani 1 1 d . . .
H95 H 0.5988 0.1710 -0.5195 0.074 Uiso 1 1 calc R . .
C96 C 0.5286(4) 0.1693(4) -0.5999(3) 0.0580(15) Uani 1 1 d . . .
H96 H 0.5044 0.2107 -0.5948 0.070 Uiso 1 1 calc R . .
C97 C 0.9875(5) 0.6647(4) -0.2929(3) 0.0592(15) Uani 1 1 d . . .
H97 H 0.9769 0.6342 -0.3293 0.071 Uiso 1 1 calc R . .
N19 N 0.9711(3) 0.7276(3) -0.2881(2) 0.0480(11) Uani 1 1 d . . .
C98 C 0.9844(4) 0.7705(3) -0.2367(3) 0.0549(14) Uani 1 1 d . . .
H98 H 0.9730 0.8142 -0.2338 0.066 Uiso 1 1 calc R . .
C99 C 1.0151(5) 0.7525(4) -0.1867(3) 0.0668(19) Uani 1 1 d . . .
H99 H 1.0235 0.7836 -0.1504 0.080 Uiso 1 1 calc R . .
C100 C 1.0326(5) 0.6890(4) -0.1916(3) 0.0628(17) Uani 1 1 d . . .
H100 H 1.0535 0.6757 -0.1586 0.075 Uiso 1 1 calc R . .
C101 C 1.0195(5) 0.6446(4) -0.2454(3) 0.0571(15) Uani 1 1 d . . .
C102 C 1.0426(6) 0.5797(4) -0.2524(3) 0.071(2) Uani 1 1 d . . .
C103 C 1.0684(7) 0.5259(4) -0.2603(4) 0.077(2) Uani 1 1 d . . .
C104 C 1.1065(7) 0.4653(4) -0.2616(4) 0.078(2) Uani 1 1 d . . .
C105 C 1.1510(7) 0.4569(4) -0.2131(4) 0.077(2) Uani 1 1 d . . .
H105 H 1.1531 0.4901 -0.1781 0.092 Uiso 1 1 calc R . .
C106 C 1.1927(7) 0.4005(4) -0.2147(4) 0.081(2) Uani 1 1 d . . .
C107 C 1.1836(7) 0.3523(4) -0.2664(4) 0.078(2) Uani 1 1 d . . .
H107 H 1.2097 0.3119 -0.2689 0.093 Uiso 1 1 calc R . .
C108 C 1.1368(8) 0.3635(4) -0.3142(4) 0.085(3) Uani 1 1 d . . .
N20 N 1.0995(5) 0.4208(4) -0.3130(3) 0.0779(18) Uani 1 1 d . . .
C109 C 1.1357(7) 0.3163(5) -0.3682(4) 0.083(2) Uani 1 1 d . . .
C110 C 1.1355(6) 0.2776(4) -0.4143(4) 0.075(2) Uani 1 1 d . . .
C111 C 1.1324(5) 0.2315(4) -0.4698(3) 0.0606(16) Uani 1 1 d . . .
C112 C 1.1487(4) 0.1675(3) -0.4763(3) 0.0573(15) Uani 1 1 d . . .
H112 H 1.1654 0.1518 -0.4439 0.069 Uiso 1 1 calc R . .
C113 C 1.1400(4) 0.1276(3) -0.5307(3) 0.0585(15) Uani 1 1 d . . .
H113 H 1.1496 0.0831 -0.5370 0.070 Uiso 1 1 calc R . .
C114 C 1.1169(4) 0.1525(3) -0.5769(3) 0.0500(13) Uani 1 1 d . . .
H114 H 1.1125 0.1243 -0.6147 0.060 Uiso 1 1 calc R . .
N21 N 1.1008(3) 0.2136(2) -0.5703(2) 0.0443(10) Uani 1 1 d . . .
C115 C 1.1065(4) 0.2534(3) -0.5183(3) 0.0546(14) Uani 1 1 d . . .
H115 H 1.0930 0.2972 -0.5134 0.065 Uiso 1 1 calc R . .
C116 C 1.2473(9) 0.3937(4) -0.1620(4) 0.097(3) Uani 1 1 d . . .
H11A H 1.3058 0.4178 -0.1579 0.116 Uiso 1 1 calc R . .
H11B H 1.2144 0.4128 -0.1276 0.116 Uiso 1 1 calc R . .
N22 N 1.2652(6) 0.3256(3) -0.1647(3) 0.0744(18) Uani 1 1 d . . .
N23 N 1.2028(5) 0.2911(4) -0.1478(3) 0.0741(18) Uani 1 1 d . . .
N24 N 1.2318(5) 0.2342(3) -0.1600(3) 0.0671(15) Uani 1 1 d . . .
C117 C 1.3338(6) 0.2909(4) -0.1896(4) 0.072(2) Uani 1 1 d . . .
H117 H 1.3840 0.3041 -0.2065 0.086 Uiso 1 1 calc R . .
C118 C 1.3112(6) 0.2313(3) -0.1840(3) 0.0642(18) Uani 1 1 d . . .
C119 C 1.3566(6) 0.1710(4) -0.2056(4) 0.073(2) Uani 1 1 d . . .
C120 C 1.4317(6) 0.1617(5) -0.2408(4) 0.086(3) Uani 1 1 d . . .
H120 H 1.4626 0.1939 -0.2529 0.103 Uiso 1 1 calc R . .
C121 C 1.4517(7) 0.0947(5) -0.2546(5) 0.090(3) Uani 1 1 d . . .
H121 H 1.4997 0.0749 -0.2762 0.107 Uiso 1 1 calc R . .
C122 C 1.3883(9) 0.0639(5) -0.2305(4) 0.095(3) Uani 1 1 d . . .
H122 H 1.3823 0.0190 -0.2354 0.114 Uiso 1 1 calc R . .
C123 C 1.3352(8) 0.1108(5) -0.1980(4) 0.091(3) Uani 1 1 d . . .
H123 H 1.2907 0.1029 -0.1741 0.110 Uiso 1 1 calc R . .
Fe4 Fe 1.32250(7) 0.10899(5) -0.28301(4) 0.0585(2) Uani 1 1 d . . .
C124 C 1.1942(5) 0.0817(4) -0.3136(4) 0.072(2) Uani 1 1 d . . .
H124 H 1.1497 0.0672 -0.2932 0.087 Uiso 1 1 calc R . .
C125 C 1.2129(7) 0.1468(5) -0.3133(4) 0.084(3) Uani 1 1 d . . .
H125 H 1.1827 0.1836 -0.2932 0.101 Uiso 1 1 calc R . .
C126 C 1.2852(8) 0.1458(4) -0.3487(4) 0.085(3) Uani 1 1 d . . .
H126 H 1.3122 0.1822 -0.3566 0.102 Uiso 1 1 calc R . .
C127 C 1.3092(7) 0.0843(5) -0.3695(4) 0.080(2) Uani 1 1 d . . .
H127 H 1.3564 0.0702 -0.3940 0.095 Uiso 1 1 calc R . .
C128 C 1.25186(19) 0.04471(15) -0.34836(13) 0.0681(18) Uani 1 1 d . . .
H128 H 1.2535 -0.0007 -0.3572 0.082 Uiso 1 1 calc R . .
O1 O 0.90055(19) 0.53576(15) -0.49532(13) 0.0339(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 0.9774(9) 0.6147(3) -0.4481(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 1.0316(3) 0.52116(18) -0.43142(15) 0.0419(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 0.8859(6) 0.5164(4) -0.4042(5) 0.128(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 1.1189(6) 0.1011(4) 0.0068(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 0.8356(8) 0.3184(6) -0.0948(6) 0.120(3) Uiso 0.75 1 d P . .
H208 H 0.8079 0.3297 -0.0653 0.050 Uiso 0.75 1 d P . .
H209 H 0.8054 0.3006 -0.1282 0.050 Uiso 0.75 1 d P . .
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 N1 178.9(3) 2_765 .
N3 Pd1 N9 90.0(3) 2_765 2_765
N1 Pd1 N9 90.7(3) . 2_765
N3 Pd1 N7 88.4(3) 2_765 .
N1 Pd1 N7 90.9(2) . .
N9 Pd1 N7 177.9(3) 2_765 .
N1 C1 C5 122.3(8) . .
C2 N1 C1 118.3(8) . .
C2 N1 Pd1 117.5(6) . .
C1 N1 Pd1 124.2(5) . .
N1 C2 C3 122.9(10) . .
C2 C3 C4 119.6(10) . .
C3 C4 C5 120.5(9) . .
C1 C5 C4 116.3(9) . .
C1 C5 C6 123.6(8) . .
C4 C5 C6 120.0(8) . .
C7 C6 C5 172.2(9) . .
C6 C7 C8 175.3(9) . .
C9 C8 N2 121.5(8) . .
C9 C8 C7 120.6(9) . .
N2 C8 C7 117.9(7) . .
C8 C9 C10 121.7(9) . .
C9 C10 C11 117.9(8) . .
C9 C10 C20 123.5(9) . .
C11 C10 C20 118.5(8) . .
C12 C11 C10 117.6(8) . .
N2 C12 C11 125.4(8) . .
N2 C12 C13 115.3(7) . .
C11 C12 C13 119.3(8) . .
C12 N2 C8 115.7(7) . .
C14 C13 C12 178.8(10) . .
C13 C14 C15 169.6(9) . .
C19 C15 C14 118.3(8) . .
C19 C15 C16 117.3(10) . .
C14 C15 C16 124.4(9) . .
C17 C16 C15 119.0(10) . .
C16 C17 C18 121.0(9) . .
N3 C18 C17 120.1(10) . .
N3 C19 C15 123.1(8) . .
C19 N3 C18 119.4(8) . .
C19 N3 Pd1 117.8(5) . 2_765
C18 N3 Pd1 122.8(7) . 2_765
N4 C20 C10 108.6(7) . .
N5 N4 C21 113.6(10) . .
N5 N4 C20 120.1(8) . .
C21 N4 C20 125.3(10) . .
N4 N5 N6 109.3(9) . .
N5 N6 C22 101.4(10) . .
C22 C21 N4 105.6(12) . .
C21 C22 C23 130.1(11) . .
C21 C22 N6 110.1(10) . .
C23 C22 N6 119.7(11) . .
C24 C23 C27 108.0 . .
C24 C23 C22 123.1(8) . .
C27 C23 C22 128.9(8) . .
C24 C23 Fe1 71.0(4) . .
C27 C23 Fe1 68.1(3) . .
C22 C23 Fe1 124.9(6) . .
C23 C24 C25 108.0 . .
C23 C24 Fe1 68.7(3) . .
C25 C24 Fe1 69.3(3) . .
C26 C25 C24 108.0 . .
C26 C25 Fe1 68.0(3) . .
C24 C25 Fe1 70.6(3) . .
C27 C26 C25 108.0 . .
C27 C26 Fe1 69.1(3) . .
C25 C26 Fe1 71.2(4) . .
C26 C27 C23 108.0 . .
C26 C27 Fe1 69.7(3) . .
C23 C27 Fe1 70.9(3) . .
C27 Fe1 C26 41.3(2) . .
C27 Fe1 C29 124.9(5) . .
C26 Fe1 C29 162.1(6) . .
C27 Fe1 C28 110.3(5) . .
C26 Fe1 C28 125.1(5) . .
C29 Fe1 C28 41.4(2) . .
C27 Fe1 C23 40.95(19) . .
C26 Fe1 C23 68.8(3) . .
C29 Fe1 C23 108.0(4) . .
C28 Fe1 C23 125.3(4) . .
C27 Fe1 C30 159.6(4) . .
C26 Fe1 C30 155.8(6) . .
C29 Fe1 C30 41.2(2) . .
C28 Fe1 C30 69.4(3) . .
C23 Fe1 C30 121.5(4) . .
C27 Fe1 C25 68.7(3) . .
C26 Fe1 C25 40.73(19) . .
C29 Fe1 C25 156.0(6) . .
C28 Fe1 C25 159.8(5) . .
C23 Fe1 C25 68.0(3) . .
C30 Fe1 C25 119.0(5) . .
C27 Fe1 C32 125.1(4) . .
C26 Fe1 C32 108.0(3) . .
C29 Fe1 C32 69.3(3) . .
C28 Fe1 C32 41.1(2) . .
C23 Fe1 C32 162.1(5) . .
C30 Fe1 C32 68.9(3) . .
C25 Fe1 C32 121.8(4) . .
C27 Fe1 C31 159.4(4) . .
C26 Fe1 C31 121.1(4) . .
C29 Fe1 C31 69.1(3) . .
C28 Fe1 C31 69.0(3) . .
C23 Fe1 C31 156.3(5) . .
C30 Fe1 C31 40.8(2) . .
C25 Fe1 C31 104.6(4) . .
C32 Fe1 C31 40.75(19) . .
C27 Fe1 C24 68.4(3) . .
C26 Fe1 C24 68.2(3) . .
C29 Fe1 C24 121.5(5) . .
C28 Fe1 C24 159.7(4) . .
C23 Fe1 C24 40.25(18) . .
C30 Fe1 C24 104.6(4) . .
C25 Fe1 C24 40.1(2) . .
C32 Fe1 C24 156.5(4) . .
C31 Fe1 C24 119.8(4) . .
C29 C28 C32 108.0 . .
C29 C28 Fe1 69.1(3) . .
C32 C28 Fe1 70.3(3) . .
C28 C29 C30 108.0 . .
C28 C29 Fe1 69.5(4) . .
C30 C29 Fe1 70.2(4) . .
C29 C30 C31 108.0 . .
C29 C30 Fe1 68.6(4) . .
C31 C30 Fe1 70.2(3) . .
C32 C31 C30 108.0 . .
C32 C31 Fe1 69.3(4) . .
C30 C31 Fe1 68.9(3) . .
C31 C32 C28 108.0 . .
C31 C32 Fe1 70.0(4) . .
C28 C32 Fe1 68.6(3) . .
N7 C33 C37 122.4(7) . .
C33 N7 C34 118.1(6) . .
C33 N7 Pd1 121.8(5) . .
C34 N7 Pd1 119.9(5) . .
C35 C34 N7 121.8(7) . .
C36 C35 C34 120.9(8) . .
C35 C36 C37 117.2(7) . .
C33 C37 C36 119.6(7) . .
C33 C37 C38 118.5(7) . .
C36 C37 C38 121.8(7) . .
C39 C38 C37 175.7(10) . .
C38 C39 C40 173.7(11) . .
N8 C40 C41 122.0(9) . .
N8 C40 C39 116.4(9) . .
C41 C40 C39 121.6(9) . .
C42 C41 C40 117.5(9) . .
C43 C42 C41 120.5(10) . .
C43 C42 C52 125.0(9) . .
C41 C42 C52 113.3(10) . .
C42 C43 C44 117.8(9) . .
N8 C44 C43 123.8(8) . .
N8 C44 C45 119.1(8) . .
C43 C44 C45 117.0(8) . .
C44 N8 C40 118.2(8) . .
C46 C45 C44 174.6(12) . .
C45 C46 C47 175.8(10) . .
C48 C47 C51 120.4(8) . .
C48 C47 C46 120.2(8) . .
C51 C47 C46 119.4(8) . .
C49 C48 C47 118.2(9) . .
C48 C49 C50 120.2(9) . .
N9 C50 C49 120.7(8) . .
C50 N9 C51 120.5(7) . .
C50 N9 Pd1 120.1(6) . 2_765
C51 N9 Pd1 119.4(5) . 2_765
N9 C51 C47 119.9(7) . .
N10 C52 C42 106.4(11) . .
C53 N10 N11 112.9(11) . .
C53 N10 C52 121.9(14) . .
N11 N10 C52 125.1(12) . .
N10 N11 N12 107.5(8) . .
N11 N12 C54 106.4(11) . .
N10 C53 C54 104.4(11) . .
N12 C54 C53 108.8(8) . .
N12 C54 C55 121.8(8) . .
C53 C54 C55 129.4(8) . .
C56 C55 C59 107.8(6) . .
C56 C55 C54 124.7(6) . .
C59 C55 C54 127.5(6) . .
C56 C55 Fe2 71.3(4) . .
C59 C55 Fe2 67.7(4) . .
C54 C55 Fe2 123.6(5) . .
C55 C56 C57 108.4(6) . .
C55 C56 Fe2 69.3(4) . .
C57 C56 Fe2 70.3(4) . .
C58 C57 C56 106.9(7) . .
C58 C57 Fe2 68.2(4) . .
C56 C57 Fe2 69.5(4) . .
C59 C58 C57 109.1(6) . .
C59 C58 Fe2 68.9(4) . .
C57 C58 Fe2 71.5(4) . .
C58 C59 C55 107.8(6) . .
C58 C59 Fe2 71.4(4) . .
C55 C59 Fe2 70.6(4) . .
C61 Fe2 C59 155.6(4) . .
C61 Fe2 C60 41.5(4) . .
C59 Fe2 C60 118.5(4) . .
C61 Fe2 C58 163.6(4) . .
C59 Fe2 C58 39.7(3) . .
C60 Fe2 C58 154.1(4) . .
C61 Fe2 C64 68.6(4) . .
C59 Fe2 C64 104.8(3) . .
C60 Fe2 C64 39.8(4) . .
C58 Fe2 C64 120.9(4) . .
C61 Fe2 C55 120.5(3) . .
C59 Fe2 C55 41.7(3) . .
C60 Fe2 C55 105.5(3) . .
C58 Fe2 C55 67.8(3) . .
C64 Fe2 C55 121.9(3) . .
C61 Fe2 C62 41.3(3) . .
C59 Fe2 C62 159.2(3) . .
C60 Fe2 C62 67.9(4) . .
C58 Fe2 C62 126.9(3) . .
C64 Fe2 C62 66.6(4) . .
C55 Fe2 C62 159.1(3) . .
C61 Fe2 C56 108.9(3) . .
C59 Fe2 C56 68.1(3) . .
C60 Fe2 C56 123.9(4) . .
C58 Fe2 C56 67.6(3) . .
C64 Fe2 C56 158.2(4) . .
C55 Fe2 C56 39.3(3) . .
C62 Fe2 C56 126.8(3) . .
C61 Fe2 C57 126.8(4) . .
C59 Fe2 C57 67.6(3) . .
C60 Fe2 C57 162.1(4) . .
C58 Fe2 C57 40.3(3) . .
C64 Fe2 C57 158.0(4) . .
C55 Fe2 C57 67.1(3) . .
C62 Fe2 C57 112.9(3) . .
C56 Fe2 C57 40.2(3) . .
C61 Fe2 C63 67.8(3) . .
C59 Fe2 C63 123.1(3) . .
C60 Fe2 C63 67.2(4) . .
C58 Fe2 C63 109.8(3) . .
C64 Fe2 C63 40.2(4) . .
C55 Fe2 C63 159.3(3) . .
C62 Fe2 C63 38.3(3) . .
C56 Fe2 C63 160.6(3) . .
C57 Fe2 C63 125.3(3) . .
C64 C60 C61 108.1(8) . .
C64 C60 Fe2 70.4(5) . .
C61 C60 Fe2 68.3(5) . .
C60 C61 C62 105.6(8) . .
C60 C61 Fe2 70.2(5) . .
C62 C61 Fe2 71.3(4) . .
C63 C62 C61 109.7(8) . .
C63 C62 Fe2 72.1(4) . .
C61 C62 Fe2 67.3(4) . .
C62 C63 C64 107.8(8) . .
C62 C63 Fe2 69.5(4) . .
C64 C63 Fe2 67.9(4) . .
C60 C64 C63 108.7(9) . .
C60 C64 Fe2 69.7(5) . .
C63 C64 Fe2 71.9(5) . .
N50 Pt2 N51 90.1(3) . .
N50 Pt2 Cl50 179.7(2) . .
N51 Pt2 Cl50 89.7(3) . .
N50 Pt2 Cl51 87.4(2) . .
N51 Pt2 Cl51 177.3(3) . .
Cl50 Pt2 Cl51 92.79(8) . .
N13 Pd2 N15 179.9(2) . 2_764
N13 Pd2 N19 89.4(2) . .
N15 Pd2 N19 90.5(2) 2_764 .
N13 Pd2 N21 91.2(2) . 2_764
N15 Pd2 N21 88.9(2) 2_764 2_764
N19 Pd2 N21 178.0(2) . 2_764
N13 C65 C69 121.4(6) . .
C65 N13 C66 120.3(5) . .
C65 N13 Pd2 120.7(4) . .
C66 N13 Pd2 118.9(4) . .
N13 C66 C67 121.5(7) . .
C68 C67 C66 119.1(6) . .
C67 C68 C69 120.2(6) . .
C65 C69 C68 117.4(7) . .
C65 C69 C70 121.4(7) . .
C68 C69 C70 120.9(6) . .
C71 C70 C69 177.3(9) . .
C70 C71 C72 176.2(12) . .
N14 C72 C73 122.5(7) . .
N14 C72 C71 116.2(7) . .
C73 C72 C71 121.2(8) . .
C72 C73 C74 119.9(7) . .
C75 C74 C73 117.2(7) . .
C75 C74 C84 124.4(7) . .
C73 C74 C84 118.4(7) . .
C74 C75 C76 119.8(7) . .
N14 C76 C75 123.2(7) . .
N14 C76 C77 116.1(6) . .
C75 C76 C77 120.6(7) . .
C76 N14 C72 117.4(6) . .
C78 C77 C76 173.9(8) . .
C77 C78 C79 179.0(8) . .
C83 C79 C80 117.7(6) . .
C83 C79 C78 120.0(6) . .
C80 C79 C78 122.3(6) . .
C81 C80 C79 119.6(6) . .
C80 C81 C82 119.6(7) . .
N15 C82 C81 121.2(7) . .
C83 N15 C82 119.9(6) . .
C83 N15 Pd2 120.3(4) . 2_764
C82 N15 Pd2 119.8(4) . 2_764
N15 C83 C79 122.0(6) . .
N16 C84 C74 109.4(7) . .
N17 N16 C85 110.7(7) . .
N17 N16 C84 119.1(8) . .
C85 N16 C84 129.2(8) . .
N18 N17 N16 105.9(6) . .
N17 N18 C86 109.8(7) . .
C86 C85 N16 106.0(7) . .
C85 C86 N18 107.5(7) . .
C85 C86 C87 129.5(7) . .
N18 C86 C87 122.8(7) . .
C91 C87 C88 108.0 . .
C91 C87 C86 124.8(5) . .
C88 C87 C86 126.7(5) . .
C91 C87 Fe3 70.3(2) . .
C88 C87 Fe3 69.5(2) . .
C86 C87 Fe3 119.2(4) . .
C87 C88 C89 108.0 . .
C87 C88 Fe3 69.6(2) . .
C89 C88 Fe3 70.2(2) . .
C90 C89 C88 108.0 . .
C90 C89 Fe3 70.2(2) . .
C88 C89 Fe3 68.9(2) . .
C89 C90 C91 108.0 . .
C89 C90 Fe3 69.3(2) . .
C91 C90 Fe3 69.4(2) . .
C87 C91 C90 108.0 . .
C87 C91 Fe3 68.9(2) . .
C90 C91 Fe3 70.1(2) . .
C95 Fe3 C88 143.7(3) . .
C95 Fe3 C87 111.6(3) . .
C88 Fe3 C87 40.99(15) . .
C95 Fe3 C92 68.8(3) . .
C88 Fe3 C92 109.1(3) . .
C87 Fe3 C92 131.2(3) . .
C95 Fe3 C89 172.7(4) . .
C88 Fe3 C89 40.82(16) . .
C87 Fe3 C89 68.7(2) . .
C92 Fe3 C89 116.9(4) . .
C95 Fe3 C91 106.9(3) . .
C88 Fe3 C91 68.7(2) . .
C87 Fe3 C91 40.78(15) . .
C92 Fe3 C91 169.9(3) . .
C89 Fe3 C91 68.3(2) . .
C95 Fe3 C96 41.1(3) . .
C88 Fe3 C96 112.7(3) . .
C87 Fe3 C96 105.5(3) . .
C92 Fe3 C96 41.1(3) . .
C89 Fe3 C96 146.2(3) . .
C91 Fe3 C96 129.8(3) . .
C95 Fe3 C94 41.3(3) . .
C88 Fe3 C94 173.8(3) . .
C87 Fe3 C94 145.0(3) . .
C92 Fe3 C94 68.1(3) . .
C89 Fe3 C94 134.8(3) . .
C91 Fe3 C94 115.1(3) . .
C96 Fe3 C94 69.1(3) . .
C95 Fe3 C90 132.3(4) . .
C88 Fe3 C90 68.5(2) . .
C87 Fe3 C90 68.4(2) . .
C92 Fe3 C90 148.8(3) . .
C89 Fe3 C90 40.52(15) . .
C91 Fe3 C90 40.50(15) . .
C96 Fe3 C90 169.9(3) . .
C94 Fe3 C90 110.8(3) . .
C95 Fe3 C93 68.6(3) . .
C88 Fe3 C93 133.8(3) . .
C87 Fe3 C93 170.7(3) . .
C92 Fe3 C93 39.6(3) . .
C89 Fe3 C93 112.4(3) . .
C91 Fe3 C93 148.6(3) . .
C96 Fe3 C93 68.2(3) . .
C94 Fe3 C93 40.6(3) . .
C90 Fe3 C93 118.8(3) . .
C93 C92 C96 109.4(7) . .
C93 C92 Fe3 71.0(5) . .
C96 C92 Fe3 69.8(4) . .
C92 C93 C94 108.9(7) . .
C92 C93 Fe3 69.5(4) . .
C94 C93 Fe3 69.3(4) . .
C93 C94 C95 106.9(7) . .
C93 C94 Fe3 70.1(4) . .
C95 C94 Fe3 68.4(4) . .
C96 C95 C94 108.3(7) . .
C96 C95 Fe3 70.4(4) . .
C94 C95 Fe3 70.3(4) . .
C95 C96 C92 106.4(7) . .
C95 C96 Fe3 68.5(4) . .
C92 C96 Fe3 69.1(4) . .
N19 C97 C101 121.0(7) . .
C98 N19 C97 119.6(6) . .
C98 N19 Pd2 120.9(5) . .
C97 N19 Pd2 119.3(4) . .
N19 C98 C99 121.8(7) . .
C100 C99 C98 118.6(7) . .
C99 C100 C101 119.3(6) . .
C97 C101 C100 119.6(7) . .
C97 C101 C102 119.7(7) . .
C100 C101 C102 120.6(7) . .
C103 C102 C101 174.6(9) . .
C102 C103 C104 171.6(10) . .
N20 C104 C105 124.2(8) . .
N20 C104 C103 116.4(8) . .
C105 C104 C103 119.3(8) . .
C104 C105 C106 119.9(8) . .
C105 C106 C107 117.5(8) . .
C105 C106 C116 119.3(8) . .
C107 C106 C116 123.2(8) . .
C108 C107 C106 119.9(8) . .
N20 C108 C107 122.1(8) . .
N20 C108 C109 118.2(8) . .
C107 C108 C109 119.3(8) . .
C104 N20 C108 116.3(7) . .
C110 C109 C108 178.5(12) . .
C109 C110 C111 178.3(9) . .
C112 C111 C115 120.1(7) . .
C112 C111 C110 122.6(7) . .
C115 C111 C110 117.2(7) . .
C113 C112 C111 117.5(6) . .
C112 C113 C114 119.6(6) . .
N21 C114 C113 122.5(6) . .
C115 N21 C114 119.7(5) . .
C115 N21 Pd2 120.9(4) . 2_764
C114 N21 Pd2 119.4(4) . 2_764
N21 C115 C111 120.5(6) . .
N22 C116 C106 112.2(7) . .
N23 N22 C117 113.9(7) . .
N23 N22 C116 118.7(8) . .
C117 N22 C116 126.8(9) . .
N24 N23 N22 104.9(7) . .
N23 N24 C118 111.2(7) . .
N22 C117 C118 101.0(8) . .
N24 C118 C117 108.9(7) . .
N24 C118 C119 122.6(7) . .
C117 C118 C119 128.2(8) . .
C123 C119 C120 105.9(8) . .
C123 C119 C118 128.0(8) . .
C120 C119 C118 126.0(9) . .
C123 C119 Fe4 70.6(5) . .
C120 C119 Fe4 69.1(5) . .
C118 C119 Fe4 123.5(6) . .
C119 C120 C121 107.5(10) . .
C119 C120 Fe4 69.3(5) . .
C121 C120 Fe4 70.2(5) . .
C122 C121 C120 107.9(9) . .
C122 C121 Fe4 68.5(5) . .
C120 C121 Fe4 68.2(5) . .
C121 C122 C123 107.7(10) . .
C121 C122 Fe4 71.3(6) . .
C123 C122 Fe4 71.1(5) . .
C122 C123 C119 110.6(10) . .
C122 C123 Fe4 68.5(5) . .
C119 C123 Fe4 68.9(5) . .
C125 Fe4 C122 153.8(5) . .
C125 Fe4 C126 41.4(4) . .
C122 Fe4 C126 164.2(5) . .
C125 Fe4 C127 68.2(4) . .
C122 Fe4 C127 128.6(4) . .
C126 Fe4 C127 39.4(4) . .
C125 Fe4 C124 41.8(4) . .
C122 Fe4 C124 119.5(5) . .
C126 Fe4 C124 69.4(4) . .
C127 Fe4 C124 68.5(4) . .
C125 Fe4 C120 123.4(4) . .
C122 Fe4 C120 69.5(5) . .
C126 Fe4 C120 106.0(4) . .
C127 Fe4 C120 119.6(4) . .
C124 Fe4 C120 162.0(4) . .
C125 Fe4 C119 103.8(3) . .
C122 Fe4 C119 69.8(4) . .
C126 Fe4 C119 117.5(4) . .
C127 Fe4 C119 152.7(4) . .
C124 Fe4 C119 123.8(4) . .
C120 Fe4 C119 41.7(4) . .
C125 Fe4 C128 67.9(3) . .
C122 Fe4 C128 110.0(3) . .
C126 Fe4 C128 67.7(3) . .
C127 Fe4 C128 41.2(3) . .
C124 Fe4 C128 39.3(3) . .
C120 Fe4 C128 156.5(3) . .
C119 Fe4 C128 161.7(3) . .
C125 Fe4 C121 163.1(5) . .
C122 Fe4 C121 40.2(5) . .
C126 Fe4 C121 126.7(5) . .
C127 Fe4 C121 110.1(4) . .
C124 Fe4 C121 154.6(4) . .
C120 Fe4 C121 41.6(4) . .
C119 Fe4 C121 69.7(4) . .
C128 Fe4 C121 122.8(3) . .
C125 Fe4 C123 118.8(4) . .
C122 Fe4 C123 40.4(4) . .
C126 Fe4 C123 153.3(4) . .
C127 Fe4 C123 166.2(4) . .
C124 Fe4 C123 108.0(5) . .
C120 Fe4 C123 67.9(5) . .
C119 Fe4 C123 40.5(4) . .
C128 Fe4 C123 127.9(4) . .
C121 Fe4 C123 67.0(5) . .
C128 C124 C125 107.2(8) . .
C128 C124 Fe4 70.7(4) . .
C125 C124 Fe4 68.9(5) . .
C126 C125 C124 106.7(8) . .
C126 C125 Fe4 69.4(5) . .
C124 C125 Fe4 69.3(5) . .
C127 C126 C125 108.5(8) . .
C127 C126 Fe4 70.3(5) . .
C125 C126 Fe4 69.3(5) . .
C126 C127 C128 108.2(8) . .
C126 C127 Fe4 70.2(5) . .
C128 C127 Fe4 69.8(4) . .
C124 C128 C127 109.3(6) . .
C124 C128 Fe4 70.0(4) . .
C127 C128 Fe4 69.0(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 N1 2.024(7) .
Pd1 N9 2.028(6) 2_765
Pd1 N7 2.039(6) .
C1 N1 1.356(10) .
C1 C5 1.406(11) .
N1 C2 1.346(12) .
C2 C3 1.348(16) .
C3 C4 1.368(16) .
C4 C5 1.405(13) .
C5 C6 1.408(13) .
C6 C7 1.165(12) .
C7 C8 1.439(13) .
C8 C9 1.357(11) .
C8 N2 1.396(12) .
C9 C10 1.380(12) .
C10 C11 1.417(14) .
C10 C20 1.523(12) .
C11 C12 1.363(11) .
C12 N2 1.358(11) .
C12 C13 1.486(16) .
C13 C14 1.171(15) .
C14 C15 1.395(15) .
C15 C19 1.381(12) .
C15 C16 1.396(13) .
C16 C17 1.371(18) .
C17 C18 1.377(16) .
C18 N3 1.346(11) .
C19 N3 1.342(11) .
N3 Pd1 2.023(7) 2_765
C20 N4 1.456(8) .
N4 N5 1.310(13) .
N4 C21 1.333(13) .
N5 N6 1.346(13) .
N6 C22 1.499(16) .
C21 C22 1.289(17) .
C22 C23 1.457(13) .
C23 C24 1.415(7) .
C23 C27 1.415(7) .
C23 Fe1 2.041(7) .
C24 C25 1.415(7) .
C24 Fe1 2.071(9) .
C25 C26 1.415(7) .
C25 Fe1 2.054(8) .
C26 C27 1.415(7) .
C26 Fe1 2.012(7) .
C27 Fe1 2.004(8) .
Fe1 C29 2.027(8) .
Fe1 C28 2.032(10) .
Fe1 C30 2.047(9) .
Fe1 C32 2.055(8) .
Fe1 C31 2.065(9) .
C28 C29 1.434(7) .
C28 C32 1.434(7) .
C29 C30 1.434(7) .
C30 C31 1.434(7) .
C31 C32 1.434(7) .
C33 N7 1.334(9) .
C33 C37 1.371(10) .
N7 C34 1.366(9) .
C34 C35 1.366(11) .
C35 C36 1.364(12) .
C36 C37 1.412(11) .
C37 C38 1.475(12) .
C38 C39 1.161(13) .
C39 C40 1.435(14) .
C40 N8 1.331(13) .
C40 C41 1.411(15) .
C41 C42 1.368(15) .
C42 C43 1.351(14) .
C42 C52 1.580(17) .
C43 C44 1.392(13) .
C44 N8 1.304(12) .
C44 C45 1.475(13) .
C45 C46 1.199(12) .
C46 C47 1.453(13) .
C47 C48 1.374(12) .
C47 C51 1.385(11) .
C48 C49 1.365(13) .
C49 C50 1.419(12) .
C50 N9 1.296(10) .
N9 C51 1.378(10) .
N9 Pd1 2.028(6) 2_765
C52 N10 1.507(18) .
N10 C53 1.292(14) .
N10 N11 1.335(18) .
N11 N12 1.340(16) .
N12 C54 1.361(11) .
C53 C54 1.396(13) .
C54 C55 1.450(10) .
C55 C56 1.385(10) .
C55 C59 1.442(9) .
C55 Fe2 2.045(6) .
C56 C57 1.426(11) .
C56 Fe2 2.071(8) .
C57 C58 1.419(10) .
C57 Fe2 2.081(8) .
C58 C59 1.374(10) .
C58 Fe2 2.038(6) .
C59 Fe2 2.006(7) .
Fe2 C61 2.005(8) .
Fe2 C60 2.029(8) .
Fe2 C64 2.038(8) .
Fe2 C62 2.058(8) .
Fe2 C63 2.090(8) .
C60 C64 1.386(15) .
C60 C61 1.428(15) .
C61 C62 1.435(12) .
C62 C63 1.361(11) .
C63 C64 1.421(13) .
Pt2 N50 2.034(6) .
Pt2 N51 2.059(8) .
Pt2 Cl50 2.307(2) .
Pt2 Cl51 2.312(2) .
Pd2 N13 2.008(5) .
Pd2 N15 2.010(5) 2_764
Pd2 N19 2.013(5) .
Pd2 N21 2.022(5) 2_764
C65 N13 1.326(9) .
C65 C69 1.394(9) .
N13 C66 1.333(8) .
C66 C67 1.376(9) .
C67 C68 1.351(11) .
C68 C69 1.400(10) .
C69 C70 1.418(11) .
C70 C71 1.177(12) .
C71 C72 1.442(12) .
C72 N14 1.354(10) .
C72 C73 1.381(11) .
C73 C74 1.411(11) .
C74 C75 1.375(11) .
C74 C84 1.506(10) .
C75 C76 1.395(10) .
C76 N14 1.343(10) .
C76 C77 1.441(10) .
C77 C78 1.178(10) .
C78 C79 1.447(10) .
C79 C83 1.387(8) .
C79 C80 1.394(12) .
C80 C81 1.365(12) .
C81 C82 1.376(10) .
C82 N15 1.338(9) .
N15 C83 1.332(8) .
N15 Pd2 2.010(5) 2_764
C84 N16 1.467(10) .
N16 N17 1.353(11) .
N16 C85 1.353(10) .
N17 N18 1.310(10) .
N18 C86 1.378(10) .
C85 C86 1.336(11) .
C86 C87 1.462(9) .
C87 C91 1.413(5) .
C87 C88 1.413(5) .
C87 Fe3 2.019(6) .
C88 C89 1.414(5) .
C88 Fe3 2.018(6) .
C89 C90 1.413(5) .
C89 Fe3 2.035(6) .
C90 C91 1.413(5) .
C90 Fe3 2.047(6) .
C91 Fe3 2.037(6) .
Fe3 C95 2.015(7) .
Fe3 C92 2.031(8) .
Fe3 C96 2.040(7) .
Fe3 C94 2.041(7) .
Fe3 C93 2.051(7) .
C92 C93 1.382(12) .
C92 C96 1.429(11) .
C93 C94 1.421(11) .
C94 C95 1.432(10) .
C95 C96 1.425(11) .
C97 N19 1.362(9) .
C97 C101 1.388(10) .
N19 C98 1.335(8) .
C98 C99 1.411(10) .
C99 C100 1.378(12) .
C100 C101 1.392(11) .
C101 C102 1.420(11) .
C102 C103 1.200(12) .
C103 C104 1.428(12) .
C104 N20 1.349(11) .
C104 C105 1.358(12) .
C105 C106 1.369(12) .
C106 C107 1.394(12) .
C106 C116 1.498(12) .
C107 C108 1.381(12) .
C108 N20 1.359(11) .
C108 C109 1.425(13) .
C109 C110 1.200(12) .
C110 C111 1.438(11) .
C111 C112 1.379(10) .
C111 C115 1.408(10) .
C112 C113 1.363(10) .
C113 C114 1.385(10) .
C114 N21 1.318(8) .
N21 C115 1.316(8) .
N21 Pd2 2.022(5) 2_764
C116 N22 1.488(11) .
N22 N23 1.336(11) .
N22 C117 1.349(11) .
N23 N24 1.274(9) .
N24 C118 1.343(11) .
C117 C118 1.374(11) .
C118 C119 1.461(11) .
C119 C123 1.403(14) .
C119 C120 1.432(13) .
C119 Fe4 2.015(8) .
C120 C121 1.440(14) .
C120 Fe4 2.013(9) .
C121 C122 1.391(16) .
C121 Fe4 2.040(9) .
C122 C123 1.396(13) .
C122 Fe4 2.004(9) .
C123 Fe4 2.038(9) .
Fe4 C125 2.004(8) .
Fe4 C126 2.006(8) .
Fe4 C127 2.007(9) .
Fe4 C124 2.010(8) .
Fe4 C128 2.018(4) .
C124 C128 1.356(9) .
C124 C125 1.433(13) .
C125 C126 1.416(15) .
C126 C127 1.353(14) .
C127 C128 1.415(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
_platon_squeeze_void_content
1 -0.006 0.000 0.000 2150 519 ' '
