#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/57/4305755.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_4305755
loop_
_publ_author_name
'Peili Teo'
'L. L. Koh'
'T. S. Andy Hor'
_publ_section_title
;
Oligo- and Polymeric PdII and PtII Using Pyridyl Carboxylate Spacers for
Topology Control
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6464
_journal_page_last               6474
_journal_paper_doi               10.1021/ic8007238
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C124.5 H100.5 Cl12.5 F3 Fe3 N3 O9 P6 Pt3 S'
_chemical_formula_weight         3253.40
_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                95.534(2)
_cell_angle_beta                 106.6190(10)
_cell_angle_gamma                117.4770(10)
_cell_formula_units_Z            2
_cell_length_a                   19.1274(12)
_cell_length_b                   19.4662(12)
_cell_length_c                   22.7920(15)
_cell_measurement_reflns_used    8709
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      21.39
_cell_measurement_theta_min      2.17
_cell_volume                     6949.3(8)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0664
_diffrn_reflns_av_sigmaI/netI    0.0711
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            69039
_diffrn_reflns_theta_full        24.00
_diffrn_reflns_theta_max         24.00
_diffrn_reflns_theta_min         1.29
_exptl_absorpt_coefficient_mu    3.694
_exptl_absorpt_correction_T_max  0.5254
_exptl_absorpt_correction_T_min  0.2814
_exptl_absorpt_correction_type   'Sadabs, (Sheldrick 2001)'
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.555
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             3196
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.20
_refine_diff_density_max         6.859
_refine_diff_density_min         -2.057
_refine_diff_density_rms         0.294
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1301
_refine_ls_number_reflns         21785
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.1184
_refine_ls_R_factor_gt           0.0930
_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)+(0.1685P)²+85.7144P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2580
_refine_ls_wR_factor_ref         0.2772
_reflns_number_gt                16170
_reflns_number_total             21785
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic8007238-file003_06.cif
_cod_data_source_block           7178_complex_4b
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_formula_sum
'C124.50 H100.50 Cl12.50 F3 Fe3 N3 O9 P6 Pt3 S'
_cod_database_code               4305755
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
Pt1 Pt 1.29826(3) 1.13014(4) 0.87274(3) 0.03548(19) Uani 1 1 d . . .
Pt2 Pt 0.83526(4) 1.09795(4) 0.71336(3) 0.03679(19) Uani 1 1 d . . .
Pt3 Pt 0.86234(4) 0.69216(4) 0.65205(3) 0.0417(2) Uani 1 1 d . . .
P1 P 1.3712(2) 1.0753(2) 0.92632(19) 0.0380(9) Uani 1 1 d . . .
P2 P 1.3663(3) 1.2464(3) 0.9474(2) 0.0466(10) Uani 1 1 d . . .
P3 P 0.8640(3) 1.2054(3) 0.78614(18) 0.0412(10) Uani 1 1 d . . .
P4 P 0.6928(3) 1.0253(3) 0.68263(18) 0.0407(10) Uani 1 1 d . . .
P5 P 0.7186(3) 0.6113(3) 0.6053(2) 0.0440(10) Uani 1 1 d . . .
P6 P 0.8900(3) 0.6107(3) 0.7056(3) 0.0630(14) Uani 1 1 d . . .
Fe1 Fe 1.55118(15) 1.25568(15) 0.99442(12) 0.0506(6) Uani 1 1 d . . .
Fe2 Fe 0.66623(17) 1.17711(17) 0.72920(11) 0.0557(7) Uani 1 1 d . . .
Fe3 Fe 0.72266(17) 0.43814(16) 0.60777(17) 0.0691(8) Uani 1 1 d . . .
O1 O 1.2339(6) 1.0241(6) 0.7998(5) 0.037(2) Uani 1 1 d . . .
O2 O 1.1164(7) 0.9796(7) 0.8197(5) 0.049(3) Uani 1 1 d . . .
O3 O 0.9661(6) 1.1600(6) 0.7345(5) 0.042(3) Uani 1 1 d . . .
O4 O 0.9775(6) 1.0700(8) 0.7833(5) 0.049(3) Uani 1 1 d . . .
O5 O 0.8430(7) 0.7759(6) 0.6100(5) 0.043(3) Uani 1 1 d . . .
O6 O 0.8784(7) 0.8446(7) 0.7075(5) 0.047(3) Uani 1 1 d . . .
N1 N 1.2284(8) 1.1705(8) 0.8139(6) 0.039(3) Uani 1 1 d . . .
N2 N 0.8320(8) 1.0134(8) 0.6473(5) 0.038(3) Uani 1 1 d . . .
N3 N 0.9916(8) 0.7731(8) 0.6769(6) 0.042(3) Uani 1 1 d . . .
C1 C 1.2637(10) 1.2276(10) 0.7855(8) 0.048(4) Uani 1 1 d . . .
H1 H 1.3209 1.2486 0.7906 0.057 Uiso 1 1 calc R . .
C2 C 1.2167(12) 1.2560(11) 0.7489(9) 0.060(5) Uani 1 1 d . . .
H2 H 1.2418 1.2943 0.7280 0.072 Uiso 1 1 calc R . .
C3 C 1.1357(10) 1.2293(10) 0.7429(8) 0.051(4) Uani 1 1 d . . .
H3 H 1.1058 1.2518 0.7207 0.062 Uiso 1 1 calc R . .
C4 C 1.0966(10) 1.1685(10) 0.7698(8) 0.044(4) Uani 1 1 d . . .
C5 C 1.1459(10) 1.1405(10) 0.8076(8) 0.049(4) Uani 1 1 d . . .
H5 H 1.1216 1.1015 0.8283 0.058 Uiso 1 1 calc R . .
C6 C 1.0077(9) 1.1284(10) 0.7637(8) 0.041(4) Uani 1 1 d . . .
C7 C 0.8165(11) 1.0151(11) 0.5850(8) 0.051(4) Uani 1 1 d . . .
H7 H 0.8086 1.0561 0.5718 0.062 Uiso 1 1 calc R . .
C8 C 0.8122(13) 0.9580(10) 0.5416(7) 0.054(5) Uani 1 1 d . . .
H8 H 0.8002 0.9589 0.4988 0.065 Uiso 1 1 calc R . .
C9 C 0.8257(10) 0.9000(10) 0.5614(8) 0.047(4) Uani 1 1 d . . .
H9 H 0.8247 0.8616 0.5322 0.056 Uiso 1 1 calc R . .
C10 C 0.8406(9) 0.8967(9) 0.6225(7) 0.038(3) Uani 1 1 d . . .
C11 C 0.8428(9) 0.9554(9) 0.6633(7) 0.036(3) Uani 1 1 d . . .
H11 H 0.8528 0.9534 0.7058 0.043 Uiso 1 1 calc R . .
C12 C 0.8559(9) 0.8363(9) 0.6498(7) 0.035(3) Uani 1 1 d . . .
C13 C 1.0365(12) 0.7600(12) 0.6455(10) 0.069(6) Uani 1 1 d . . .
H13 H 1.0098 0.7113 0.6141 0.083 Uiso 1 1 calc R . .
C14 C 1.1185(12) 0.8149(13) 0.6581(11) 0.078(7) Uani 1 1 d . . .
H14 H 1.1465 0.8054 0.6333 0.094 Uiso 1 1 calc R . .
C15 C 1.1607(11) 0.8827(11) 0.7052(8) 0.054(5) Uani 1 1 d . . .
H15 H 1.2187 0.9192 0.7153 0.065 Uiso 1 1 calc R . .
C16 C 1.1185(9) 0.8975(8) 0.7378(7) 0.034(3) Uani 1 1 d . . .
C17 C 1.0330(9) 0.8410(9) 0.7224(7) 0.034(3) Uani 1 1 d . . .
H17 H 1.0036 0.8516 0.7452 0.041 Uiso 1 1 calc R . .
C18 C 1.1573(9) 0.9722(9) 0.7905(6) 0.034(3) Uani 1 1 d . . .
C19 C 1.4791(10) 1.1391(10) 0.9852(8) 0.043(4) Uani 1 1 d . . .
C20 C 1.5543(10) 1.1538(11) 0.9739(10) 0.058(5) Uani 1 1 d . . .
H20 H 1.5578 1.1305 0.9350 0.070 Uiso 1 1 calc R . .
C21 C 1.6224(12) 1.2085(12) 1.0309(12) 0.072(6) Uani 1 1 d . . .
H21 H 1.6833 1.2322 1.0377 0.086 Uiso 1 1 calc R . .
C22 C 1.5925(13) 1.2225(12) 1.0753(11) 0.068(5) Uani 1 1 d . . .
H22 H 1.6279 1.2591 1.1186 0.081 Uiso 1 1 calc R . .
C23 C 1.5040(12) 1.1833(11) 1.0475(10) 0.061(5) Uani 1 1 d . . .
H23 H 1.4657 1.1846 1.0684 0.074 Uiso 1 1 calc R . .
C24 C 1.4773(10) 1.3017(10) 0.9629(8) 0.050(4) Uani 1 1 d . . .
C25 C 1.5509(13) 1.3562(11) 1.0190(10) 0.069(6) Uani 1 1 d . . .
H25 H 1.5515 1.3791 1.0600 0.083 Uiso 1 1 calc R . .
C26 C 1.6206(12) 1.3753(11) 1.0021(10) 0.063(5) Uani 1 1 d . . .
H26 H 1.6802 1.4108 1.0320 0.075 Uiso 1 1 calc R . .
C27 C 1.5989(12) 1.3359(11) 0.9431(10) 0.062(5) Uani 1 1 d . . .
H27 H 1.6388 1.3382 0.9225 0.074 Uiso 1 1 calc R . .
C28 C 1.5101(12) 1.2884(10) 0.9154(9) 0.056(5) Uani 1 1 d . . .
H28 H 1.4760 1.2530 0.8716 0.067 Uiso 1 1 calc R . .
C29 C 0.7843(11) 1.2257(11) 0.7956(7) 0.047(4) Uani 1 1 d . . .
C30 C 0.7726(13) 1.2893(12) 0.7793(9) 0.066(6) Uani 1 1 d . . .
H30 H 0.8065 1.3304 0.7609 0.079 Uiso 1 1 calc R . .
C31 C 0.7001(16) 1.2809(17) 0.7920(11) 0.089(8) Uani 1 1 d . . .
H31 H 0.6751 1.3154 0.7845 0.107 Uiso 1 1 calc R . .
C32 C 0.6710(14) 1.2132(16) 0.8183(10) 0.079(7) Uani 1 1 d . . .
H32 H 0.6212 1.1929 0.8311 0.095 Uiso 1 1 calc R . .
C33 C 0.7207(12) 1.1777(12) 0.8206(8) 0.059(5) Uani 1 1 d . . .
H33 H 0.7147 1.1307 0.8368 0.070 Uiso 1 1 calc R . .
C34 C 0.6392(10) 1.0793(11) 0.6675(6) 0.046(4) Uani 1 1 d . . .
C35 C 0.5635(11) 1.0654(11) 0.6796(8) 0.055(5) Uani 1 1 d . . .
H35 H 0.5321 1.0232 0.6984 0.067 Uiso 1 1 calc R . .
C36 C 0.5452(13) 1.1231(13) 0.6629(9) 0.069(6) Uani 1 1 d . . .
H36 H 0.4987 1.1293 0.6683 0.083 Uiso 1 1 calc R . .
C37 C 0.6046(13) 1.1735(13) 0.6369(8) 0.065(6) Uani 1 1 d . . .
H37 H 0.6061 1.2196 0.6212 0.078 Uiso 1 1 calc R . .
C38 C 0.6644(12) 1.1465(12) 0.6416(8) 0.062(5) Uani 1 1 d . . .
H38 H 0.7137 1.1700 0.6283 0.074 Uiso 1 1 calc R . .
C39 C 0.6658(11) 0.5030(11) 0.5940(10) 0.058(5) Uani 1 1 d . . .
C40 C 0.6326(11) 0.4444(12) 0.5364(10) 0.066(5) Uani 1 1 d . . .
H40 H 0.6324 0.4523 0.4941 0.079 Uiso 1 1 calc R . .
C41 C 0.5971(12) 0.3688(12) 0.5545(13) 0.071(6) Uani 1 1 d . . .
H41 H 0.5708 0.3151 0.5252 0.086 Uiso 1 1 calc R . .
C42 C 0.6067(12) 0.3810(13) 0.6155(15) 0.079(7) Uani 1 1 d . . .
H42 H 0.5882 0.3384 0.6377 0.095 Uiso 1 1 calc R . .
C43 C 0.6486(11) 0.4628(10) 0.6434(10) 0.057(5) Uani 1 1 d . . .
H43 H 0.6636 0.4890 0.6881 0.068 Uiso 1 1 calc R . .
C44 C 0.8461(12) 0.5135(13) 0.6649(11) 0.070(6) Uani 1 1 d . . .
C45 C 0.8141(13) 0.4393(14) 0.6826(14) 0.090(8) Uani 1 1 d . . .
H45 H 0.8118 0.4320 0.7246 0.108 Uiso 1 1 calc R . .
C46 C 0.7855(15) 0.3763(15) 0.625(2) 0.128(16) Uani 1 1 d . . .
H46 H 0.7559 0.3184 0.6235 0.154 Uiso 1 1 calc R . .
C47 C 0.7982(15) 0.4018(17) 0.5780(18) 0.097(9) Uani 1 1 d . . .
H47 H 0.7821 0.3684 0.5355 0.117 Uiso 1 1 calc R . .
C48 C 0.8356(11) 0.4895(12) 0.5966(16) 0.095(10) Uani 1 1 d . . .
H48 H 0.8524 0.5263 0.5696 0.114 Uiso 1 1 calc R . .
C1A C 1.31771(17) 1.0066(2) 0.96760(15) 0.043(4) Uani 1 1 d G . .
C2A C 1.36211(19) 0.9866(2) 1.01579(16) 0.050(4) Uani 1 1 d G . .
H2A H 1.4216 1.0124 1.0298 0.060 Uiso 1 1 calc R . .
C3A C 1.3185(2) 0.9285(2) 1.04324(16) 0.057(5) Uani 1 1 d G . .
H3A H 1.3485 0.9150 1.0758 0.069 Uiso 1 1 calc R . .
C4A C 1.2305(2) 0.8903(2) 1.02252(15) 0.068(6) Uani 1 1 d G . .
H4A H 1.2010 0.8510 1.0411 0.081 Uiso 1 1 calc R . .
C5A C 1.18610(19) 0.9103(2) 0.97433(14) 0.063(5) Uani 1 1 d G . .
H5A H 1.1266 0.8845 0.9603 0.075 Uiso 1 1 calc R . .
C6A C 1.22970(17) 0.96841(19) 0.94687(14) 0.054(5) Uani 1 1 d G . .
H6A H 1.1997 0.9819 0.9143 0.065 Uiso 1 1 calc R . .
C1B C 1.38781(17) 1.0202(2) 0.86825(18) 0.042(4) Uani 1 1 d G . .
C2B C 1.38399(18) 0.9476(2) 0.87143(19) 0.063(5) Uani 1 1 d G . .
H2B H 1.3711 0.9246 0.9041 0.076 Uiso 1 1 calc R . .
C3B C 1.3992(2) 0.9091(3) 0.8263(2) 0.083(7) Uani 1 1 d G . .
H3B H 1.3967 0.8600 0.8284 0.099 Uiso 1 1 calc R . .
C4B C 1.4183(2) 0.9431(3) 0.7779(2) 0.080(7) Uani 1 1 d G . .
H4B H 1.4286 0.9170 0.7474 0.096 Uiso 1 1 calc R . .
C5B C 1.42215(19) 1.0156(3) 0.7748(2) 0.068(6) Uani 1 1 d G . .
H5B H 1.4351 1.0386 0.7421 0.081 Uiso 1 1 calc R . .
C6B C 1.40690(17) 1.0542(2) 0.81992(19) 0.055(5) Uani 1 1 d G . .
H6B H 1.4095 1.1032 0.8178 0.066 Uiso 1 1 calc R . .
C1C C 1.34323(18) 1.23268(19) 1.01833(15) 0.055(5) Uani 1 1 d G . .
H1C H 1.3776 1.2074 1.0314 0.067 Uiso 1 1 calc R . .
C2C C 1.38822(19) 1.2938(2) 1.07462(16) 0.072(6) Uani 1 1 d G . .
H2C H 1.4395 1.3399 1.0797 0.086 Uiso 1 1 calc R . .
C3C C 1.3574(2) 1.2868(2) 1.12341(15) 0.072(6) Uani 1 1 d G . .
H3C H 1.3878 1.3281 1.1615 0.086 Uiso 1 1 calc R . .
C4C C 1.2816(2) 1.2186(2) 1.11589(13) 0.077(6) Uani 1 1 d G . .
H4C H 1.2607 1.2138 1.1489 0.092 Uiso 1 1 calc R . .
C5C C 1.2366(2) 1.1574(2) 1.05960(13) 0.070(6) Uani 1 1 d G . .
H5C H 1.1853 1.1113 1.0545 0.084 Uiso 1 1 calc R . .
C6C C 1.26741(18) 1.16447(19) 1.01082(13) 0.058(5) Uani 1 1 d G . .
H6C H 1.2370 1.1231 0.9727 0.070 Uiso 1 1 calc R . .
C1D C 1.32931(18) 1.31507(17) 0.92777(18) 0.084(7) Uani 1 1 d G . .
C2D C 1.25132(19) 1.30019(16) 0.92876(17) 0.098(9) Uani 1 1 d G . .
H2D H 1.2180 1.2551 0.9408 0.117 Uiso 1 1 calc R . .
C3D C 1.2226(2) 1.35205(15) 0.91196(18) 0.149(17) Uani 1 1 d G . .
H3D H 1.1699 1.3420 0.9126 0.179 Uiso 1 1 calc R . .
C4D C 1.2720(2) 1.41879(15) 0.8942(2) 0.18(2) Uani 1 1 d G . .
H4D H 1.2526 1.4539 0.8828 0.222 Uiso 1 1 calc R . .
C5D C 1.3500(2) 1.43367(16) 0.8932(2) 0.17(2) Uani 1 1 d G . .
H5D H 1.3833 1.4788 0.8811 0.207 Uiso 1 1 calc R . .
C6D C 1.37864(19) 1.38180(17) 0.9100(2) 0.083(7) Uani 1 1 d G . .
H6D H 1.4314 1.3919 0.9093 0.100 Uiso 1 1 calc R . .
C1E C 0.9195(2) 1.21465(19) 0.86858(16) 0.043(4) Uani 1 1 d G . .
C2E C 0.94813(19) 1.16256(18) 0.88472(14) 0.060(5) Uani 1 1 d G . .
H2E H 0.9373 1.1205 0.8529 0.072 Uiso 1 1 calc R . .
C3E C 0.9928(2) 1.17273(19) 0.94798(14) 0.074(6) Uani 1 1 d G . .
H3E H 1.0122 1.1375 0.9589 0.089 Uiso 1 1 calc R . .
C4E C 1.0089(2) 1.2350(2) 0.99507(15) 0.073(6) Uani 1 1 d G . .
H4E H 1.0391 1.2418 1.0378 0.088 Uiso 1 1 calc R . .
C5E C 0.9803(2) 1.2871(2) 0.97893(17) 0.072(6) Uani 1 1 d G . .
H5E H 0.9911 1.3292 1.0108 0.087 Uiso 1 1 calc R . .
C6E C 0.9356(2) 1.2769(2) 0.91568(18) 0.061(5) Uani 1 1 d G . .
H6E H 0.9162 1.3121 0.9048 0.073 Uiso 1 1 calc R . .
C1F C 0.9304(2) 1.29180(18) 0.76397(19) 0.057(5) Uani 1 1 d G . .
C2F C 0.9983(3) 1.36322(18) 0.8074(2) 0.120(11) Uani 1 1 d G . .
H2F H 1.0127 1.3682 0.8512 0.144 Uiso 1 1 calc R . .
C3F C 1.0450(3) 1.42731(18) 0.7859(2) 0.153(16) Uani 1 1 d G . .
H3F H 1.0910 1.4756 0.8153 0.183 Uiso 1 1 calc R . .
C4F C 1.0238(3) 1.42000(19) 0.7211(2) 0.103(9) Uani 1 1 d G . .
H4F H 1.0554 1.4633 0.7066 0.124 Uiso 1 1 calc R . .
C5F C 0.9559(3) 1.3486(2) 0.6777(2) 0.089(7) Uani 1 1 d G . .
H5F H 0.9415 1.3436 0.6338 0.107 Uiso 1 1 calc R . .
C6F C 0.9092(2) 1.28448(19) 0.69912(19) 0.074(6) Uani 1 1 d G . .
H6F H 0.8633 1.2362 0.6698 0.089 Uiso 1 1 calc R . .
C1G C 0.64413(19) 0.9486(2) 0.60776(15) 0.045(4) Uani 1 1 d G . .
C2G C 0.6174(2) 0.9669(2) 0.55115(16) 0.062(5) Uani 1 1 d G . .
H2G H 0.6205 1.0166 0.5520 0.074 Uiso 1 1 calc R . .
C3G C 0.5862(2) 0.9118(2) 0.49333(15) 0.072(6) Uani 1 1 d G . .
H3G H 0.5682 0.9242 0.4551 0.087 Uiso 1 1 calc R . .
C4G C 0.5817(2) 0.8383(2) 0.49212(14) 0.075(7) Uani 1 1 d G . .
H4G H 0.5606 0.8010 0.4530 0.090 Uiso 1 1 calc R . .
C5G C 0.60842(18) 0.8200(2) 0.54871(14) 0.065(5) Uani 1 1 d G . .
H5G H 0.6054 0.7703 0.5479 0.078 Uiso 1 1 calc R . .
C6G C 0.63963(17) 0.8751(2) 0.60654(14) 0.055(5) Uani 1 1 d G . .
H6G H 0.6577 0.8627 0.6448 0.066 Uiso 1 1 calc R . .
C1H C 0.65768(17) 0.9692(2) 0.73738(16) 0.047(4) Uani 1 1 d G . .
C2H C 0.71542(18) 0.9883(2) 0.79831(15) 0.058(5) Uani 1 1 d G . .
H2H H 0.7716 1.0313 0.8113 0.069 Uiso 1 1 calc R . .
C3H C 0.69015(18) 0.9435(2) 0.84008(16) 0.066(5) Uani 1 1 d G . .
H3H H 0.7292 0.9564 0.8813 0.080 Uiso 1 1 calc R . .
C4H C 0.60713(18) 0.8798(2) 0.82091(17) 0.081(7) Uani 1 1 d G . .
H4H H 0.5900 0.8496 0.8492 0.098 Uiso 1 1 calc R . .
C5H C 0.54937(17) 0.8608(2) 0.75997(18) 0.072(6) Uani 1 1 d G . .
H5H H 0.4932 0.8177 0.7470 0.086 Uiso 1 1 calc R . .
C6H C 0.57465(17) 0.9055(2) 0.71820(17) 0.057(5) Uani 1 1 d G . .
H6H H 0.5356 0.8927 0.6770 0.068 Uiso 1 1 calc R . .
C1I C 0.65470(17) 0.63604(17) 0.63881(16) 0.046(4) Uani 1 1 d G . .
C2I C 0.69083(16) 0.70837(17) 0.68386(15) 0.051(4) Uani 1 1 d G . .
H2I H 0.7496 0.7449 0.6986 0.062 Uiso 1 1 calc R . .
C3I C 0.64001(15) 0.72664(18) 0.70719(16) 0.062(5) Uani 1 1 d G . .
H3I H 0.6644 0.7756 0.7377 0.074 Uiso 1 1 calc R . .
C4I C 0.55306(16) 0.6726(2) 0.68546(18) 0.067(5) Uani 1 1 d G . .
H4I H 0.5187 0.6849 0.7012 0.080 Uiso 1 1 calc R . .
C5I C 0.51693(16) 0.60023(19) 0.64041(19) 0.073(6) Uani 1 1 d G . .
H5I H 0.4581 0.5637 0.6257 0.088 Uiso 1 1 calc R . .
C6I C 0.56775(18) 0.58196(18) 0.61708(18) 0.058(5) Uani 1 1 d G . .
H6I H 0.5433 0.5330 0.5866 0.070 Uiso 1 1 calc R . .
C1J C 0.6924(2) 0.62240(19) 0.52381(15) 0.049(4) Uani 1 1 d G . .
C2J C 0.6261(2) 0.6345(2) 0.49421(15) 0.047(4) Uani 1 1 d G . .
H2J H 0.5930 0.6387 0.5163 0.057 Uiso 1 1 calc R . .
C3J C 0.6088(2) 0.6403(2) 0.43197(14) 0.080(6) Uani 1 1 d G . .
H3J H 0.5640 0.6484 0.4120 0.095 Uiso 1 1 calc R . .
C4J C 0.6578(3) 0.6340(3) 0.39931(14) 0.083(7) Uani 1 1 d G . .
H4J H 0.6461 0.6380 0.3572 0.099 Uiso 1 1 calc R . .
C5J C 0.7240(3) 0.6220(2) 0.42891(14) 0.109(10) Uani 1 1 d G . .
H5J H 0.7571 0.6177 0.4068 0.131 Uiso 1 1 calc R . .
C6J C 0.7413(2) 0.6162(2) 0.49116(15) 0.076(6) Uani 1 1 d G . .
H6J H 0.7861 0.6080 0.5112 0.091 Uiso 1 1 calc R . .
C1K C 0.8589(2) 0.60179(16) 0.77421(18) 0.078(7) Uani 1 1 d G . .
C2K C 0.8868(2) 0.56418(17) 0.8160(2) 0.097(9) Uani 1 1 d G . .
H2K H 0.9190 0.5426 0.8077 0.117 Uiso 1 1 calc R . .
C3K C 0.8670(2) 0.55846(19) 0.8701(2) 0.131(14) Uani 1 1 d G . .
H3K H 0.8858 0.5330 0.8984 0.157 Uiso 1 1 calc R . .
C4K C 0.8193(2) 0.59037(19) 0.8824(2) 0.101(9) Uani 1 1 d G . .
H4K H 0.8059 0.5865 0.9190 0.122 Uiso 1 1 calc R . .
C5K C 0.7914(2) 0.62799(18) 0.84064(18) 0.085(7) Uani 1 1 d G . .
H5K H 0.7591 0.6496 0.8490 0.102 Uiso 1 1 calc R . .
C6K C 0.8112(2) 0.63370(16) 0.78653(17) 0.078(6) Uani 1 1 d G . .
H6K H 0.7924 0.6591 0.7583 0.094 Uiso 1 1 calc R . .
C1L C 1.0033(2) 0.64918(17) 0.74290(18) 0.075(6) Uani 1 1 d G . .
C2L C 1.0384(2) 0.61390(19) 0.7145(2) 0.108(10) Uani 1 1 d G . .
H2L H 1.0035 0.5703 0.6779 0.130 Uiso 1 1 calc R . .
C3L C 1.1252(2) 0.6431(2) 0.7402(2) 0.151(17) Uani 1 1 d G . .
H3L H 1.1490 0.6192 0.7209 0.182 Uiso 1 1 calc R . .
C4L C 1.1769(2) 0.7075(2) 0.7943(2) 0.152(18) Uani 1 1 d G . .
H4L H 1.2356 0.7273 0.8116 0.183 Uiso 1 1 calc R . .
C5L C 1.1418(2) 0.74283(19) 0.82268(18) 0.126(14) Uani 1 1 d G . .
H5L H 1.1767 0.7864 0.8593 0.151 Uiso 1 1 calc R . .
C6L C 1.0550(2) 0.71365(18) 0.79700(17) 0.083(7) Uani 1 1 d G . .
H6L H 1.0312 0.7375 0.8162 0.099 Uiso 1 1 calc R . .
C1S C 0.9577(11) 0.9316(12) 0.8537(8) 0.055(5) Uani 1 1 d . . .
H1S H 0.9795 0.9470 0.8197 0.066 Uiso 1 1 calc R . .
C2S C 0.4438(17) 0.5470(13) 0.1880(14) 0.102(9) Uani 1 1 d . . .
H2S H 0.5001 0.5956 0.1985 0.122 Uiso 1 1 calc R . .
C3S C 0.322(3) 0.845(3) 0.555(2) 0.158(14) Uiso 1 1 d . . .
H3S H 0.3119 0.8037 0.5780 0.190 Uiso 1 1 calc R . .
C1X C 0.3277(17) 0.1466(14) 0.6591(11) 0.080(7) Uani 1 1 d . . .
Cl1A Cl 0.9381(4) 0.8354(4) 0.8550(3) 0.0772(15) Uani 1 1 d . . .
Cl2A Cl 0.8649(3) 0.9358(4) 0.8386(2) 0.0688(14) Uani 1 1 d . . .
Cl3A Cl 1.0356(4) 1.0006(4) 0.9275(2) 0.0909(19) Uani 1 1 d . . .
Cl2B Cl 0.4530(6) 0.4909(5) 0.2418(4) 0.129(3) Uani 1 1 d . . .
Cl3B Cl 0.4078(6) 0.4907(4) 0.1089(4) 0.123(3) Uani 1 1 d . . .
Cl4B Cl 0.3732(5) 0.5762(5) 0.1951(5) 0.122(3) Uani 1 1 d . . .
Cl2C Cl 0.4052(7) 0.8643(11) 0.5347(5) 0.212(7) Uani 1 1 d . . .
Cl1C Cl 0.2279(6) 0.8060(7) 0.4811(7) 0.180(5) Uani 1 1 d . . .
Cl3C Cl 0.3270(9) 0.9216(9) 0.5963(7) 0.252(9) Uani 1 1 d . . .
F1 F 0.3317(10) 0.0843(9) 0.6316(8) 0.120(6) Uani 1 1 d . . .
F2 F 0.2799(11) 0.1119(8) 0.6937(8) 0.131(7) Uani 1 1 d . . .
F3 F 0.2825(10) 0.1622(10) 0.6132(8) 0.120(5) Uani 1 1 d . . .
O7 O 0.4702(9) 0.2527(9) 0.6647(6) 0.072(4) Uani 1 1 d . . .
O8 O 0.4072(10) 0.2883(8) 0.7299(8) 0.081(4) Uani 1 1 d . . .
O9 O 0.4662(13) 0.2022(11) 0.7559(7) 0.110(6) Uani 1 1 d . . .
S1 S 0.4282(3) 0.2315(3) 0.7080(2) 0.0582(12) Uani 1 1 d . . .
Cl1X Cl 0.0847(13) 0.5312(11) 0.9792(9) 0.129(6) Uani 0.50 1 d P A 1
Cl2X Cl 0.2742(13) 0.5713(11) 0.8183(9) 0.140(6) Uani 0.50 1 d P B 1
Cl3X Cl 0.3617(10) 0.6199(13) 0.7782(8) 0.148(8) Uani 0.50 1 d P C 2
Cl4X Cl 0.9941(13) 0.1997(16) 0.5890(8) 0.158(8) Uani 0.50 1 d P D 2
C4S C 0.128(2) 0.5677(14) 0.9794(9) 0.100 Uiso 0.50 1 d PD E 2
H4S H 0.0695 0.5427 0.9786 0.120 Uiso 0.50 1 calc PR E 2
Cl2D Cl 0.1909(8) 0.6398(10) 1.0499(7) 0.125(6) Uani 0.50 1 d PD E 2
Cl3D Cl 0.1283(14) 0.6107(8) 0.9178(7) 0.145(8) Uani 0.50 1 d PD E 2
Cl1D Cl 0.1489(7) 0.4913(6) 0.9714(6) 0.078(3) Uani 0.50 1 d PD E 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Pt1 O1 87.7(4) . . ?
N1 Pt1 P2 90.1(4) . . ?
O1 Pt1 P2 177.4(3) . . ?
N1 Pt1 P1 173.0(3) . . ?
O1 Pt1 P1 85.8(3) . . ?
P2 Pt1 P1 96.35(15) . . ?
N2 Pt2 O3 84.7(5) . . ?
N2 Pt2 P4 90.8(4) . . ?
O3 Pt2 P4 175.1(3) . . ?
N2 Pt2 P3 169.2(4) . . ?
O3 Pt2 P3 84.9(3) . . ?
P4 Pt2 P3 99.62(15) . . ?
N3 Pt3 O5 85.9(5) . . ?
N3 Pt3 P6 91.5(4) . . ?
O5 Pt3 P6 174.8(3) . . ?
N3 Pt3 P5 167.9(4) . . ?
O5 Pt3 P5 84.8(3) . . ?
P6 Pt3 P5 98.35(16) . . ?
C1A P1 C1B 107.7(3) . . ?
C1A P1 C19 103.2(5) . . ?
C1B P1 C19 101.4(6) . . ?
C1A P1 Pt1 115.0(2) . . ?
C1B P1 Pt1 107.2(2) . . ?
C19 P1 Pt1 120.9(5) . . ?
C24 P2 C1C 113.2(6) . . ?
C24 P2 C1D 105.0(6) . . ?
C1C P2 C1D 99.3(3) . . ?
C24 P2 Pt1 112.4(6) . . ?
C1C P2 Pt1 111.8(2) . . ?
C1D P2 Pt1 114.3(2) . . ?
C29 P3 C1F 103.2(6) . . ?
C29 P3 C1E 99.3(5) . . ?
C1F P3 C1E 108.7(3) . . ?
C29 P3 Pt2 124.1(6) . . ?
C1F P3 Pt2 104.6(2) . . ?
C1E P3 Pt2 115.8(2) . . ?
C34 P4 C1H 107.2(6) . . ?
C34 P4 C1G 103.4(5) . . ?
C1H P4 C1G 104.1(3) . . ?
C34 P4 Pt2 116.0(7) . . ?
C1H P4 Pt2 113.49(19) . . ?
C1G P4 Pt2 111.5(2) . . ?
C39 P5 C1I 101.2(6) . . ?
C39 P5 C1J 103.9(7) . . ?
C1I P5 C1J 106.2(3) . . ?
C39 P5 Pt3 122.0(6) . . ?
C1I P5 Pt3 117.4(2) . . ?
C1J P5 Pt3 104.6(2) . . ?
C44 P6 C1L 105.8(7) . . ?
C44 P6 C1K 103.5(9) . . ?
C1L P6 C1K 101.1(3) . . ?
C44 P6 Pt3 117.8(7) . . ?
C1L P6 Pt3 112.3(3) . . ?
C1K P6 Pt3 114.6(3) . . ?
C25 Fe1 C19 137.9(8) . . ?
C25 Fe1 C24 42.3(7) . . ?
C19 Fe1 C24 109.8(7) . . ?
C25 Fe1 C23 108.5(9) . . ?
C19 Fe1 C23 41.2(7) . . ?
C24 Fe1 C23 108.8(8) . . ?
C25 Fe1 C21 136.5(9) . . ?
C19 Fe1 C21 68.8(7) . . ?
C24 Fe1 C21 176.1(9) . . ?
C23 Fe1 C21 67.7(8) . . ?
C25 Fe1 C20 177.2(9) . . ?
C19 Fe1 C20 42.0(7) . . ?
C24 Fe1 C20 140.1(7) . . ?
C23 Fe1 C20 69.7(8) . . ?
C21 Fe1 C20 41.0(8) . . ?
C25 Fe1 C28 70.0(8) . . ?
C19 Fe1 C28 112.4(7) . . ?
C24 Fe1 C28 42.2(7) . . ?
C23 Fe1 C28 139.8(8) . . ?
C21 Fe1 C28 141.6(9) . . ?
C20 Fe1 C28 112.8(8) . . ?
C25 Fe1 C26 40.4(8) . . ?
C19 Fe1 C26 177.6(7) . . ?
C24 Fe1 C26 67.8(8) . . ?
C23 Fe1 C26 139.1(8) . . ?
C21 Fe1 C26 113.6(8) . . ?
C20 Fe1 C26 139.9(8) . . ?
C28 Fe1 C26 65.8(8) . . ?
C25 Fe1 C27 67.6(9) . . ?
C19 Fe1 C27 141.9(8) . . ?
C24 Fe1 C27 68.6(8) . . ?
C23 Fe1 C27 176.2(8) . . ?
C21 Fe1 C27 114.8(9) . . ?
C20 Fe1 C27 114.1(8) . . ?
C28 Fe1 C27 39.9(7) . . ?
C26 Fe1 C27 37.6(8) . . ?
C25 Fe1 C22 109.7(9) . . ?
C19 Fe1 C22 67.6(7) . . ?
C24 Fe1 C22 137.4(9) . . ?
C23 Fe1 C22 40.0(8) . . ?
C21 Fe1 C22 38.8(9) . . ?
C20 Fe1 C22 67.5(8) . . ?
C28 Fe1 C22 179.6(8) . . ?
C26 Fe1 C22 114.1(8) . . ?
C27 Fe1 C22 140.3(8) . . ?
C34 Fe2 C38 41.4(7) . . ?
C34 Fe2 C29 109.4(6) . . ?
C38 Fe2 C29 110.9(7) . . ?
C34 Fe2 C33 110.9(7) . . ?
C38 Fe2 C33 140.6(7) . . ?
C29 Fe2 C33 42.1(7) . . ?
C34 Fe2 C35 42.2(7) . . ?
C38 Fe2 C35 69.7(8) . . ?
C29 Fe2 C35 138.2(7) . . ?
C33 Fe2 C35 110.0(8) . . ?
C34 Fe2 C32 140.9(10) . . ?
C38 Fe2 C32 177.6(11) . . ?
C29 Fe2 C32 68.3(8) . . ?
C33 Fe2 C32 40.1(8) . . ?
C35 Fe2 C32 112.5(10) . . ?
C34 Fe2 C36 69.1(6) . . ?
C38 Fe2 C36 69.5(8) . . ?
C29 Fe2 C36 177.4(8) . . ?
C33 Fe2 C36 136.1(10) . . ?
C35 Fe2 C36 39.3(7) . . ?
C32 Fe2 C36 111.5(9) . . ?
C34 Fe2 C31 177.0(10) . . ?
C38 Fe2 C31 136.7(11) . . ?
C29 Fe2 C31 68.6(8) . . ?
C33 Fe2 C31 69.3(9) . . ?
C35 Fe2 C31 140.8(9) . . ?
C32 Fe2 C31 41.0(10) . . ?
C36 Fe2 C31 113.0(8) . . ?
C34 Fe2 C37 69.3(6) . . ?
C38 Fe2 C37 41.5(7) . . ?
C29 Fe2 C37 141.0(9) . . ?
C33 Fe2 C37 176.9(9) . . ?
C35 Fe2 C37 68.0(9) . . ?
C32 Fe2 C37 137.9(8) . . ?
C36 Fe2 C37 40.9(8) . . ?
C31 Fe2 C37 110.6(9) . . ?
C34 Fe2 C30 136.4(7) . . ?
C38 Fe2 C30 109.6(9) . . ?
C29 Fe2 C30 40.6(7) . . ?
C33 Fe2 C30 69.7(9) . . ?
C35 Fe2 C30 178.5(7) . . ?
C32 Fe2 C30 68.3(10) . . ?
C36 Fe2 C30 141.9(8) . . ?
C31 Fe2 C30 40.6(9) . . ?
C37 Fe2 C30 112.4(9) . . ?
C39 Fe3 C41 67.9(8) . . ?
C39 Fe3 C44 108.1(8) . . ?
C41 Fe3 C44 175.3(9) . . ?
C39 Fe3 C48 113.0(8) . . ?
C41 Fe3 C48 139.6(12) . . ?
C44 Fe3 C48 43.8(10) . . ?
C39 Fe3 C43 42.4(7) . . ?
C41 Fe3 C43 66.3(9) . . ?
C44 Fe3 C43 109.1(9) . . ?
C48 Fe3 C43 143.1(8) . . ?
C39 Fe3 C42 68.7(8) . . ?
C41 Fe3 C42 38.2(9) . . ?
C44 Fe3 C42 138.6(12) . . ?
C48 Fe3 C42 177.0(11) . . ?
C43 Fe3 C42 39.8(9) . . ?
C39 Fe3 C46 177.3(12) . . ?
C41 Fe3 C46 114.7(10) . . ?
C44 Fe3 C46 69.3(10) . . ?
C48 Fe3 C46 65.8(12) . . ?
C43 Fe3 C46 137.1(15) . . ?
C42 Fe3 C46 112.6(11) . . ?
C39 Fe3 C45 135.4(10) . . ?
C41 Fe3 C45 140.0(10) . . ?
C44 Fe3 C45 41.2(8) . . ?
C48 Fe3 C45 69.7(12) . . ?
C43 Fe3 C45 107.5(10) . . ?
C42 Fe3 C45 111.0(11) . . ?
C46 Fe3 C45 42.0(13) . . ?
C39 Fe3 C40 40.6(8) . . ?
C41 Fe3 C40 42.1(9) . . ?
C44 Fe3 C40 136.3(8) . . ?
C48 Fe3 C40 110.6(11) . . ?
C43 Fe3 C40 69.8(8) . . ?
C42 Fe3 C40 68.9(9) . . ?
C46 Fe3 C40 142.0(14) . . ?
C45 Fe3 C40 176.0(10) . . ?
C39 Fe3 C47 145.0(11) . . ?
C41 Fe3 C47 113.6(10) . . ?
C44 Fe3 C47 71.1(10) . . ?
C48 Fe3 C47 41.6(9) . . ?
C43 Fe3 C47 172.6(11) . . ?
C42 Fe3 C47 135.6(10) . . ?
C46 Fe3 C47 35.6(13) . . ?
C45 Fe3 C47 67.5(13) . . ?
C40 Fe3 C47 115.5(12) . . ?
C18 O1 Pt1 119.1(8) . . ?
C6 O3 Pt2 116.3(10) . . ?
C12 O5 Pt3 114.1(9) . . ?
C1 N1 C5 120.1(13) . . ?
C1 N1 Pt1 122.0(10) . . ?
C5 N1 Pt1 117.8(11) . . ?
C11 N2 C7 117.1(13) . . ?
C11 N2 Pt2 121.2(10) . . ?
C7 N2 Pt2 121.7(10) . . ?
C17 N3 C13 116.7(14) . . ?
C17 N3 Pt3 121.8(10) . . ?
C13 N3 Pt3 121.4(12) . . ?
N1 C1 C2 120.7(15) . . ?
C3 C2 C1 120.9(17) . . ?
C2 C3 C4 119.6(16) . . ?
C3 C4 C5 118.6(15) . . ?
C3 C4 C6 126.7(14) . . ?
C5 C4 C6 114.7(15) . . ?
N1 C5 C4 119.9(16) . . ?
O4 C6 O3 124.9(13) . . ?
O4 C6 C4 121.4(14) . . ?
O3 C6 C4 113.7(15) . . ?
C8 C7 N2 121.3(15) . . ?
C9 C8 C7 118.9(15) . . ?
C10 C9 C8 121.0(14) . . ?
C9 C10 C11 116.8(14) . . ?
C9 C10 C12 126.1(14) . . ?
C11 C10 C12 117.1(13) . . ?
N2 C11 C10 124.9(14) . . ?
O6 C12 O5 123.3(13) . . ?
O6 C12 C10 120.2(13) . . ?
O5 C12 C10 116.6(13) . . ?
C14 C13 N3 121.8(17) . . ?
C15 C14 C13 121.1(17) . . ?
C14 C15 C16 118.7(17) . . ?
C15 C16 C17 118.8(14) . . ?
C15 C16 C18 124.2(14) . . ?
C17 C16 C18 116.9(13) . . ?
N3 C17 C16 122.7(14) . . ?
O2 C18 O1 125.3(14) . . ?
O2 C18 C16 120.4(14) . . ?
O1 C18 C16 114.2(12) . . ?
C23 C19 C20 108.3(16) . . ?
C23 C19 P1 127.5(13) . . ?
C20 C19 P1 124.2(13) . . ?
C23 C19 Fe1 70.2(11) . . ?
C20 C19 Fe1 70.4(10) . . ?
P1 C19 Fe1 123.9(8) . . ?
C21 C20 C19 104.7(18) . . ?
C21 C20 Fe1 68.9(11) . . ?
C19 C20 Fe1 67.6(10) . . ?
C22 C21 C20 110.6(18) . . ?
C22 C21 Fe1 73.2(12) . . ?
C20 C21 Fe1 70.0(11) . . ?
C21 C22 C23 109(2) . . ?
C21 C22 Fe1 68.1(12) . . ?
C23 C22 Fe1 67.5(12) . . ?
C22 C23 C19 107.5(18) . . ?
C22 C23 Fe1 72.5(12) . . ?
C19 C23 Fe1 68.5(11) . . ?
C25 C24 C28 105.7(17) . . ?
C25 C24 P2 133.1(16) . . ?
C28 C24 P2 120.8(13) . . ?
C25 C24 Fe1 68.1(11) . . ?
C28 C24 Fe1 69.9(10) . . ?
P2 C24 Fe1 121.0(9) . . ?
C26 C25 C24 105.8(19) . . ?
C26 C25 Fe1 71.8(13) . . ?
C24 C25 Fe1 69.6(10) . . ?
C27 C26 C25 112.7(18) . . ?
C27 C26 Fe1 72.6(11) . . ?
C25 C26 Fe1 67.9(11) . . ?
C26 C27 C28 108.5(17) . . ?
C26 C27 Fe1 69.8(12) . . ?
C28 C27 Fe1 68.7(10) . . ?
C27 C28 C24 107.3(16) . . ?
C27 C28 Fe1 71.5(11) . . ?
C24 C28 Fe1 67.9(10) . . ?
C30 C29 C33 109.4(16) . . ?
C30 C29 P3 126.0(16) . . ?
C33 C29 P3 124.6(12) . . ?
C30 C29 Fe2 71.7(10) . . ?
C33 C29 Fe2 69.7(9) . . ?
P3 C29 Fe2 124.2(8) . . ?
C29 C30 C31 107(2) . . ?
C29 C30 Fe2 67.7(11) . . ?
C31 C30 Fe2 69.3(13) . . ?
C30 C31 C32 107.0(19) . . ?
C30 C31 Fe2 70.1(11) . . ?
C32 C31 Fe2 68.9(12) . . ?
C33 C32 C31 110(2) . . ?
C33 C32 Fe2 69.7(10) . . ?
C31 C32 Fe2 70.1(13) . . ?
C32 C33 C29 105.8(19) . . ?
C32 C33 Fe2 70.1(11) . . ?
C29 C33 Fe2 68.2(9) . . ?
C38 C34 C35 107.3(14) . . ?
C38 C34 P4 125.0(14) . . ?
C35 C34 P4 127.7(14) . . ?
C38 C34 Fe2 69.6(10) . . ?
C35 C34 Fe2 70.3(9) . . ?
P4 C34 Fe2 124.6(7) . . ?
C36 C35 C34 108.4(19) . . ?
C36 C35 Fe2 70.5(12) . . ?
C34 C35 Fe2 67.6(10) . . ?
C35 C36 C37 109.6(17) . . ?
C35 C36 Fe2 70.2(11) . . ?
C37 C36 Fe2 70.5(11) . . ?
C36 C37 C38 106.7(18) . . ?
C36 C37 Fe2 68.7(11) . . ?
C38 C37 Fe2 67.1(10) . . ?
C34 C38 C37 108.0(19) . . ?
C34 C38 Fe2 69.0(10) . . ?
C37 C38 Fe2 71.4(10) . . ?
C40 C39 C43 109.1(17) . . ?
C40 C39 P5 126.0(17) . . ?
C43 C39 P5 124.9(15) . . ?
C40 C39 Fe3 71.9(11) . . ?
C43 C39 Fe3 69.6(11) . . ?
P5 C39 Fe3 126.2(9) . . ?
C39 C40 C41 103(2) . . ?
C39 C40 Fe3 67.5(11) . . ?
C41 C40 Fe3 67.5(11) . . ?
C42 C41 C40 112.2(19) . . ?
C42 C41 Fe3 71.8(13) . . ?
C40 C41 Fe3 70.5(10) . . ?
C41 C42 C43 109(2) . . ?
C41 C42 Fe3 70.0(13) . . ?
C43 C42 Fe3 69.5(11) . . ?
C42 C43 C39 107(2) . . ?
C42 C43 Fe3 70.7(12) . . ?
C39 C43 Fe3 68.0(10) . . ?
C45 C44 C48 105(2) . . ?
C45 C44 P6 133(2) . . ?
C48 C44 P6 122.7(16) . . ?
C45 C44 Fe3 70.5(12) . . ?
C48 C44 Fe3 68.1(11) . . ?
P6 C44 Fe3 126.1(11) . . ?
C44 C45 C46 106(3) . . ?
C44 C45 Fe3 68.3(11) . . ?
C46 C45 Fe3 68.9(15) . . ?
C47 C46 C45 115(3) . . ?
C47 C46 Fe3 74.9(18) . . ?
C45 C46 Fe3 69.1(12) . . ?
C46 C47 C48 107(3) . . ?
C46 C47 Fe3 69.5(18) . . ?
C48 C47 Fe3 66.0(13) . . ?
C47 C48 C44 108(3) . . ?
C47 C48 Fe3 72.4(13) . . ?
C44 C48 Fe3 68.1(13) . . ?
C2A C1A C6A 120.0 . . ?
C2A C1A P1 121.11(14) . . ?
C6A C1A P1 118.67(14) . . ?
C3A C2A C1A 120.0 . . ?
C4A C3A C2A 120.0 . . ?
C3A C4A C5A 120.0 . . ?
C6A C5A C4A 120.0 . . ?
C5A C6A C1A 120.0 . . ?
C2B C1B C6B 120.0 . . ?
C2B C1B P1 122.65(18) . . ?
C6B C1B P1 117.33(18) . . ?
C1B C2B C3B 120.0 . . ?
C4B C3B C2B 120.0 . . ?
C5B C4B C3B 120.0 . . ?
C4B C5B C6B 120.0 . . ?
C5B C6B C1B 120.0 . . ?
C2C C1C C6C 120.0 . . ?
C2C C1C P2 122.17(17) . . ?
C6C C1C P2 116.49(17) . . ?
C1C C2C C3C 120.0 . . ?
C4C C3C C2C 120.0 . . ?
C3C C4C C5C 120.0 . . ?
C4C C5C C6C 120.0 . . ?
C5C C6C C1C 120.0 . . ?
C6D C1D C2D 120.0 . . ?
C6D C1D P2 119.41(19) . . ?
C2D C1D P2 120.56(19) . . ?
C1D C2D C3D 120.0 . . ?
C4D C3D C2D 120.0 . . ?
C5D C4D C3D 120.0 . . ?
C4D C5D C6D 120.0 . . ?
C1D C6D C5D 120.0 . . ?
C6E C1E C2E 120.0 . . ?
C6E C1E P3 118.69(15) . . ?
C2E C1E P3 121.27(15) . . ?
C3E C2E C1E 120.0 . . ?
C4E C3E C2E 120.0 . . ?
C3E C4E C5E 120.0 . . ?
C4E C5E C6E 120.0 . . ?
C1E C6E C5E 120.0 . . ?
C2F C1F C6F 120.0 . . ?
C2F C1F P3 123.96(16) . . ?
C6F C1F P3 116.02(17) . . ?
C1F C2F C3F 120.0 . . ?
C4F C3F C2F 120.0 . . ?
C3F C4F C5F 120.0 . . ?
C4F C5F C6F 120.0 . . ?
C1F C6F C5F 120.0 . . ?
C6G C1G C2G 120.0 . . ?
C6G C1G P4 120.87(16) . . ?
C2G C1G P4 118.94(16) . . ?
C3G C2G C1G 120.0 . . ?
C2G C3G C4G 120.0 . . ?
C5G C4G C3G 120.0 . . ?
C4G C5G C6G 120.0 . . ?
C5G C6G C1G 120.0 . . ?
C2H C1H C6H 120.0 . . ?
C2H C1H P4 119.39(16) . . ?
C6H C1H P4 120.55(16) . . ?
C1H C2H C3H 120.0 . . ?
C4H C3H C2H 120.0 . . ?
C3H C4H C5H 120.0 . . ?
C6H C5H C4H 120.0 . . ?
C5H C6H C1H 120.0 . . ?
C2I C1I C6I 120.0 . . ?
C2I C1I P5 121.29(16) . . ?
C6I C1I P5 118.68(16) . . ?
C1I C2I C3I 120.0 . . ?
C4I C3I C2I 120.0 . . ?
C5I C4I C3I 120.0 . . ?
C4I C5I C6I 120.0 . . ?
C5I C6I C1I 120.0 . . ?
C2J C1J C6J 120.0 . . ?
C2J C1J P5 123.36(17) . . ?
C6J C1J P5 116.62(17) . . ?
C3J C2J C1J 120.0 . . ?
C2J C3J C4J 120.0 . . ?
C3J C4J C5J 120.0 . . ?
C6J C5J C4J 120.0 . . ?
C5J C6J C1J 120.0 . . ?
C6K C1K C2K 120.0 . . ?
C6K C1K P6 121.91(17) . . ?
C2K C1K P6 118.06(17) . . ?
C3K C2K C1K 120.0 . . ?
C4K C3K C2K 120.0 . . ?
C3K C4K C5K 120.0 . . ?
C4K C5K C6K 120.0 . . ?
C1K C6K C5K 120.0 . . ?
C2L C1L C6L 120.0 . . ?
C2L C1L P6 118.0(2) . . ?
C6L C1L P6 122.0(2) . . ?
C1L C2L C3L 120.0 . . ?
C4L C3L C2L 120.0 . . ?
C3L C4L C5L 120.0 . . ?
C4L C5L C6L 120.0 . . ?
C5L C6L C1L 120.0 . . ?
Cl1A C1S Cl2A 111.3(10) . . ?
Cl1A C1S Cl3A 109.7(10) . . ?
Cl2A C1S Cl3A 109.5(10) . . ?
Cl4B C2S Cl2B 108.8(17) . . ?
Cl4B C2S Cl3B 109.7(16) . . ?
Cl2B C2S Cl3B 111.3(13) . . ?
Cl3C C3S Cl2C 117(3) . . ?
Cl3C C3S Cl1C 106(2) . . ?
Cl2C C3S Cl1C 108(2) . . ?
F3 C1X F1 107(2) . . ?
F3 C1X F2 108(2) . . ?
F1 C1X F2 101.2(19) . . ?
F3 C1X S1 114.1(17) . . ?
F1 C1X S1 114.1(18) . . ?
F2 C1X S1 111.7(16) . . ?
O7 S1 O8 114.3(9) . . ?
O7 S1 O9 112.9(10) . . ?
O8 S1 O9 116.3(10) . . ?
O7 S1 C1X 102.6(10) . . ?
O8 S1 C1X 103.4(10) . . ?
O9 S1 C1X 105.3(12) . . ?
Cl3D C4S Cl2D 110.3(17) . . ?
Cl3D C4S Cl1D 113.6(17) . . ?
Cl2D C4S Cl1D 114.3(16) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 N1 2.085(11) . ?
Pt1 O1 2.089(10) . ?
Pt1 P2 2.232(4) . ?
Pt1 P1 2.287(4) . ?
Pt2 N2 2.087(12) . ?
Pt2 O3 2.089(10) . ?
Pt2 P4 2.254(4) . ?
Pt2 P3 2.275(4) . ?
Pt3 N3 2.085(12) . ?
Pt3 O5 2.090(10) . ?
Pt3 P6 2.251(5) . ?
Pt3 P5 2.275(4) . ?
P1 C1A 1.803(6) . ?
P1 C1B 1.813(5) . ?
P1 C19 1.826(17) . ?
P2 C24 1.784(18) . ?
P2 C1C 1.807(6) . ?
P2 C1D 1.815(5) . ?
P3 C29 1.803(16) . ?
P3 C1F 1.806(6) . ?
P3 C1E 1.818(5) . ?
P4 C34 1.771(14) . ?
P4 C1H 1.807(6) . ?
P4 C1G 1.823(5) . ?
P5 C39 1.821(19) . ?
P5 C1I 1.822(6) . ?
P5 C1J 1.841(6) . ?
P6 C44 1.70(2) . ?
P6 C1L 1.818(6) . ?
P6 C1K 1.821(7) . ?
Fe1 C25 1.99(2) . ?
Fe1 C19 1.987(17) . ?
Fe1 C24 2.007(16) . ?
Fe1 C23 2.01(2) . ?
Fe1 C21 2.011(19) . ?
Fe1 C20 2.025(19) . ?
Fe1 C28 2.034(19) . ?
Fe1 C26 2.037(19) . ?
Fe1 C27 2.071(19) . ?
Fe1 C22 2.07(2) . ?
Fe2 C34 2.007(16) . ?
Fe2 C38 2.015(18) . ?
Fe2 C29 2.021(15) . ?
Fe2 C33 2.042(17) . ?
Fe2 C35 2.044(19) . ?
Fe2 C32 2.05(2) . ?
Fe2 C36 2.048(19) . ?
Fe2 C31 2.06(2) . ?
Fe2 C37 2.072(17) . ?
Fe2 C30 2.07(2) . ?
Fe3 C39 2.005(17) . ?
Fe3 C41 2.02(2) . ?
Fe3 C44 2.02(2) . ?
Fe3 C48 2.03(2) . ?
Fe3 C43 2.03(2) . ?
Fe3 C42 2.04(2) . ?
Fe3 C46 2.05(2) . ?
Fe3 C45 2.05(2) . ?
Fe3 C40 2.063(19) . ?
Fe3 C47 2.11(3) . ?
O1 C18 1.276(18) . ?
O2 C18 1.209(17) . ?
O3 C6 1.298(18) . ?
O4 C6 1.210(19) . ?
O5 C12 1.290(17) . ?
O6 C12 1.229(17) . ?
N1 C1 1.34(2) . ?
N1 C5 1.36(2) . ?
N2 C11 1.305(18) . ?
N2 C7 1.37(2) . ?
N3 C17 1.323(19) . ?
N3 C13 1.35(2) . ?
C1 C2 1.39(2) . ?
C2 C3 1.35(2) . ?
C3 C4 1.38(2) . ?
C4 C5 1.43(2) . ?
C4 C6 1.46(2) . ?
C7 C8 1.37(2) . ?
C8 C9 1.36(2) . ?
C9 C10 1.35(2) . ?
C10 C11 1.38(2) . ?
C10 C12 1.49(2) . ?
C13 C14 1.35(3) . ?
C14 C15 1.34(2) . ?
C15 C16 1.34(2) . ?
C16 C17 1.39(2) . ?
C16 C18 1.50(2) . ?
C19 C23 1.41(3) . ?
C19 C20 1.44(2) . ?
C20 C21 1.41(3) . ?
C21 C22 1.36(3) . ?
C22 C23 1.40(3) . ?
C24 C25 1.44(3) . ?
C24 C28 1.45(3) . ?
C25 C26 1.39(3) . ?
C26 C27 1.33(3) . ?
C27 C28 1.40(3) . ?
C29 C30 1.42(2) . ?
C29 C33 1.46(3) . ?
C30 C31 1.44(3) . ?
C31 C32 1.44(3) . ?
C32 C33 1.40(3) . ?
C34 C38 1.42(3) . ?
C34 C35 1.46(2) . ?
C35 C36 1.38(3) . ?
C36 C37 1.44(3) . ?
C37 C38 1.45(2) . ?
C39 C40 1.41(3) . ?
C39 C43 1.46(3) . ?
C40 C41 1.47(3) . ?
C41 C42 1.33(3) . ?
C42 C43 1.39(3) . ?
C44 C45 1.44(3) . ?
C44 C48 1.51(4) . ?
C45 C46 1.47(4) . ?
C46 C47 1.27(5) . ?
C47 C48 1.47(3) . ?
C1A C2A 1.3900 . ?
C1A C6A 1.3900 . ?
C2A C3A 1.3900 . ?
C3A C4A 1.3900 . ?
C4A C5A 1.3900 . ?
C5A C6A 1.3900 . ?
C1B C2B 1.3899 . ?
C1B C6B 1.3900 . ?
C2B C3B 1.3900 . ?
C3B C4B 1.3900 . ?
C4B C5B 1.3899 . ?
C5B C6B 1.3900 . ?
C1C C2C 1.3900 . ?
C1C C6C 1.3901 . ?
C2C C3C 1.3901 . ?
C3C C4C 1.3899 . ?
C4C C5C 1.3900 . ?
C5C C6C 1.3900 . ?
C1D C6D 1.3900 . ?
C1D C2D 1.3900 . ?
C2D C3D 1.3900 . ?
C3D C4D 1.3900 . ?
C4D C5D 1.3899 . ?
C5D C6D 1.3901 . ?
C1E C6E 1.3900 . ?
C1E C2E 1.3901 . ?
C2E C3E 1.3900 . ?
C3E C4E 1.3899 . ?
C4E C5E 1.3899 . ?
C5E C6E 1.3901 . ?
C1F C2F 1.3900 . ?
C1F C6F 1.3900 . ?
C2F C3F 1.3900 . ?
C3F C4F 1.3900 . ?
C4F C5F 1.3900 . ?
C5F C6F 1.3901 . ?
C1G C6G 1.3900 . ?
C1G C2G 1.3901 . ?
C2G C3G 1.3900 . ?
C3G C4G 1.3900 . ?
C4G C5G 1.3899 . ?
C5G C6G 1.3900 . ?
C1H C2H 1.3899 . ?
C1H C6H 1.3900 . ?
C2H C3H 1.3901 . ?
C3H C4H 1.3899 . ?
C4H C5H 1.3900 . ?
C5H C6H 1.3900 . ?
C1I C2I 1.3900 . ?
C1I C6I 1.3900 . ?
C2I C3I 1.3901 . ?
C3I C4I 1.3900 . ?
C4I C5I 1.3900 . ?
C5I C6I 1.3900 . ?
C1J C2J 1.3900 . ?
C1J C6J 1.3900 . ?
C2J C3J 1.3899 . ?
C3J C4J 1.3900 . ?
C4J C5J 1.3901 . ?
C5J C6J 1.3900 . ?
C1K C6K 1.3900 . ?
C1K C2K 1.3900 . ?
C2K C3K 1.3899 . ?
C3K C4K 1.3899 . ?
C4K C5K 1.3901 . ?
C5K C6K 1.3901 . ?
C1L C2L 1.3899 . ?
C1L C6L 1.3900 . ?
C2L C3L 1.3900 . ?
C3L C4L 1.3899 . ?
C4L C5L 1.3900 . ?
C5L C6L 1.3900 . ?
C1S Cl1A 1.74(2) . ?
C1S Cl2A 1.751(18) . ?
C1S Cl3A 1.771(19) . ?
C2S Cl4B 1.73(3) . ?
C2S Cl2B 1.74(3) . ?
C2S Cl3B 1.77(3) . ?
C3S Cl3C 1.63(4) . ?
C3S Cl2C 1.67(4) . ?
C3S Cl1C 1.84(4) . ?
C1X F3 1.31(3) . ?
C1X F1 1.36(2) . ?
C1X F2 1.36(3) . ?
C1X S1 1.78(3) . ?
O7 S1 1.419(13) . ?
O8 S1 1.432(14) . ?
O9 S1 1.449(16) . ?
C4S Cl3D 1.701(19) . ?
C4S Cl2D 1.702(19) . ?
C4S Cl1D 1.713(19) . ?
