#------------------------------------------------------------------------------
#$Date: 2018-08-26 21:28:33 +0300 (Sun, 26 Aug 2018) $
#$Revision: 210170 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/30/08/4300836.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_4300836
loop_
_publ_author_name
'Schäfer, Sven'
'Moser, Carmen'
'Tirrée, Jürgen J.'
'Nieger, Martin'
'Pietschnig, Rudolf'
_publ_section_title
;
 Synthesis and Structures of cis- and trans-Bis(alkyneselenolato)platinum(II)
 Complexes
;
_journal_coden_ASTM              INOCAJ
_journal_issue                   8
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2798
_journal_page_last               2802
_journal_paper_doi               10.1021/ic048454a
_journal_volume                  44
_journal_year                    2005
_chemical_formula_moiety         'C48 H50 Fe P2 Pt Se2 - benzene'
_chemical_formula_sum            'C54 H56 Fe P2 Pt Se2'
_chemical_formula_weight         1175.79
_chemical_name_systematic
;
 Di(1-heptynylselenato)(1,1'diphenylphosphanoferrocene)platinum(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 104.241(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.4545(1)
_cell_length_b                   22.1938(2)
_cell_length_c                   19.1997(2)
_cell_measurement_reflns_used    10849
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1
_cell_volume                     4730.93(8)
_computing_cell_refinement       DENZO-SMN
_computing_data_collection       Collect
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    XP
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'rotation in phi and omega, 1 deg.'
_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  0.0571
_diffrn_reflns_av_sigmaI/netI    0.0353
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            71779
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.96
_exptl_absorpt_coefficient_mu    4.903
_exptl_absorpt_correction_T_max  0.43318
_exptl_absorpt_correction_T_min  0.27878
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'MULABS (Platon, cf. Blessing, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.651
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blocks
_exptl_crystal_F_000             2328
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.496
_refine_diff_density_min         -1.752
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     516
_refine_ls_number_reflns         10644
_refine_ls_number_restraints     142
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0495
_refine_ls_R_factor_gt           0.0365
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0598P)²+5.7400P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0992
_refine_ls_wR_factor_ref         0.1047
_reflns_number_gt                8467
_reflns_number_total             10644
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic048454asi20041104_115122.cif
_cod_data_source_block           rudi03_m_compound_4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:
data name '_publ_contact_autor' replaced with '_publ_contact_author'
as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 4998 2017-03-02 13:24:31Z antanas 
;
_cod_database_code               4300836
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.413773(15) 0.643416(7) 0.612788(9) 0.03007(7) Uani 1 1 d . . .
Se1 Se 0.23376(4) 0.58586(2) 0.62108(3) 0.04020(12) Uani 1 1 d . . .
Se2 Se 0.48663(5) 0.62145(3) 0.74183(3) 0.04796(14) Uani 1 1 d . . .
P1 P 0.32142(11) 0.65222(5) 0.49355(7) 0.0335(3) Uani 1 1 d . . .
P2 P 0.58461(11) 0.69674(5) 0.61248(7) 0.0344(3) Uani 1 1 d . . .
Fe1 Fe 0.46511(7) 0.77678(3) 0.46069(4) 0.04350(18) Uani 1 1 d . . .
C1 C 0.3182(5) 0.7274(2) 0.4575(3) 0.0402(11) Uani 1 1 d . . .
C2 C 0.3144(5) 0.7811(2) 0.4976(3) 0.0474(13) Uani 1 1 d . . .
H2 H 0.3112 0.7832 0.5465 0.057 Uiso 1 1 calc R . .
C3 C 0.3165(6) 0.8307(2) 0.4520(3) 0.0547(14) Uani 1 1 d . . .
H3 H 0.3155 0.8719 0.4654 0.066 Uiso 1 1 calc R . .
C4 C 0.3201(6) 0.8096(3) 0.3837(3) 0.0564(15) Uani 1 1 d . . .
H4 H 0.3223 0.8339 0.3433 0.068 Uiso 1 1 calc R . .
C5 C 0.3200(5) 0.7455(2) 0.3856(3) 0.0468(12) Uani 1 1 d . . .
H5 H 0.3210 0.7194 0.3465 0.056 Uiso 1 1 calc R . .
C6 C 0.6083(5) 0.7208(2) 0.4674(3) 0.0439(12) Uani 1 1 d . . .
H6 H 0.6049 0.6797 0.4530 0.053 Uiso 1 1 calc R . .
C7 C 0.6207(5) 0.7711(3) 0.4239(3) 0.0506(14) Uani 1 1 d . . .
H7 H 0.6275 0.7696 0.3756 0.061 Uiso 1 1 calc R . .
C8 C 0.6211(6) 0.8244(3) 0.4659(3) 0.0588(16) Uani 1 1 d . . .
H8 H 0.6263 0.8645 0.4498 0.071 Uiso 1 1 calc R . .
C9 C 0.6124(5) 0.8067(2) 0.5363(3) 0.0508(14) Uani 1 1 d . . .
H9 H 0.6135 0.8329 0.5756 0.061 Uiso 1 1 calc R . .
C10 C 0.6017(5) 0.7423(2) 0.5366(3) 0.0404(11) Uani 1 1 d . . .
C11 C 0.3884(4) 0.6040(2) 0.4377(3) 0.0370(10) Uani 1 1 d . . .
C12 C 0.4964(5) 0.5751(2) 0.4676(3) 0.0399(11) Uani 1 1 d . . .
H12 H 0.5333 0.5798 0.5174 0.048 Uiso 1 1 calc R . .
C13 C 0.5518(5) 0.5390(2) 0.4249(3) 0.0493(13) Uani 1 1 d . . .
H13 H 0.6263 0.5196 0.4455 0.059 Uiso 1 1 calc R . .
C14 C 0.4979(6) 0.5318(2) 0.3532(3) 0.0531(15) Uani 1 1 d . . .
H14 H 0.5354 0.5075 0.3242 0.064 Uiso 1 1 calc R . .
C15 C 0.3900(6) 0.5594(2) 0.3232(3) 0.0504(14) Uani 1 1 d . . .
H15 H 0.3530 0.5539 0.2736 0.060 Uiso 1 1 calc R . .
C16 C 0.3345(5) 0.5954(2) 0.3651(3) 0.0428(12) Uani 1 1 d . . .
H16 H 0.2596 0.6141 0.3441 0.051 Uiso 1 1 calc R . .
C17 C 0.1608(4) 0.6330(2) 0.4672(2) 0.0383(11) Uani 1 1 d . . .
C18 C 0.1239(5) 0.5728(2) 0.4518(3) 0.0455(12) Uani 1 1 d . . .
H18 H 0.1820 0.5422 0.4522 0.055 Uiso 1 1 calc R . .
C19 C 0.0025(5) 0.5586(3) 0.4359(3) 0.0549(15) Uani 1 1 d . . .
H19 H -0.0225 0.5179 0.4264 0.066 Uiso 1 1 calc R . .
C20 C -0.0817(5) 0.6029(3) 0.4339(3) 0.0603(17) Uani 1 1 d . . .
H20 H -0.1650 0.5930 0.4220 0.072 Uiso 1 1 calc R . .
C21 C -0.0463(6) 0.6613(3) 0.4488(3) 0.0631(17) Uani 1 1 d . . .
H21 H -0.1053 0.6916 0.4477 0.076 Uiso 1 1 calc R . .
C22 C 0.0752(5) 0.6768(3) 0.4656(3) 0.0487(13) Uani 1 1 d . . .
H22 H 0.0988 0.7175 0.4758 0.058 Uiso 1 1 calc R . .
C23 C 0.7197(4) 0.6500(2) 0.6258(3) 0.0401(11) Uani 1 1 d . . .
C24 C 0.8256(5) 0.6734(2) 0.6124(3) 0.0454(12) Uani 1 1 d . . .
H24 H 0.8263 0.7132 0.5943 0.055 Uiso 1 1 calc R . .
C25 C 0.9288(5) 0.6390(3) 0.6253(3) 0.0538(15) Uani 1 1 d . . .
H25 H 1.0006 0.6554 0.6167 0.065 Uiso 1 1 calc R . .
C26 C 0.9281(5) 0.5815(3) 0.6505(4) 0.0588(15) Uani 1 1 d . . .
H26 H 1.0003 0.5585 0.6613 0.071 Uiso 1 1 calc R . .
C27 C 0.8224(5) 0.5566(3) 0.6603(4) 0.0574(15) Uani 1 1 d . . .
H27 H 0.8210 0.5159 0.6755 0.069 Uiso 1 1 calc R . .
C28 C 0.7196(5) 0.5910(2) 0.6481(3) 0.0471(13) Uani 1 1 d . . .
H28 H 0.6473 0.5738 0.6550 0.057 Uiso 1 1 calc R . .
C29 C 0.6107(4) 0.7544(2) 0.6822(2) 0.0373(10) Uani 1 1 d . . .
C30 C 0.5124(5) 0.7778(2) 0.7031(3) 0.0390(11) Uani 1 1 d . . .
H30 H 0.4343 0.7620 0.6829 0.047 Uiso 1 1 calc R . .
C31 C 0.5263(5) 0.8237(2) 0.7531(3) 0.0482(13) Uani 1 1 d . . .
H31 H 0.4580 0.8395 0.7666 0.058 Uiso 1 1 calc R . .
C32 C 0.6401(6) 0.8467(2) 0.7836(3) 0.0512(14) Uani 1 1 d . . .
H32 H 0.6501 0.8777 0.8187 0.061 Uiso 1 1 calc R . .
C33 C 0.7382(5) 0.8244(3) 0.7626(3) 0.0529(14) Uani 1 1 d . . .
H33 H 0.8159 0.8407 0.7829 0.064 Uiso 1 1 calc R . .
C34 C 0.7253(5) 0.7781(3) 0.7120(3) 0.0520(14) Uani 1 1 d . . .
H34 H 0.7935 0.7629 0.6979 0.062 Uiso 1 1 calc R . .
C35 C 0.2542(5) 0.5551(3) 0.7118(3) 0.0585(15) Uani 1 1 d D . .
C36 C 0.2503(7) 0.5321(5) 0.7676(4) 0.099(3) Uani 1 1 d D . .
C37 C 0.2496(10) 0.5029(7) 0.8367(5) 0.158(6) Uani 1 1 d D . .
H37A H 0.2336 0.5344 0.8697 0.190 Uiso 1 1 calc R . .
H37B H 0.1812 0.4743 0.8280 0.190 Uiso 1 1 calc R . .
C38 C 0.3528(13) 0.4719(8) 0.8718(8) 0.269(13) Uani 1 1 d D . .
H38A H 0.3454 0.4641 0.9213 0.323 Uiso 1 1 calc R . .
H38B H 0.3501 0.4322 0.8480 0.323 Uiso 1 1 calc R . .
C39 C 0.4647(11) 0.4947(8) 0.8776(8) 0.237(12) Uani 1 1 d D . .
H39A H 0.4682 0.5091 0.8293 0.284 Uiso 1 1 calc R . .
H39B H 0.4734 0.5305 0.9091 0.284 Uiso 1 1 calc R . .
C40 C 0.5614(14) 0.4597(8) 0.9023(9) 0.227(10) Uani 1 1 d D . .
H40A H 0.5472 0.4221 0.8737 0.273 Uiso 1 1 calc R . .
H40B H 0.5602 0.4484 0.9520 0.273 Uiso 1 1 calc R . .
C41 C 0.6790(13) 0.4773(8) 0.9048(8) 0.194(8) Uani 1 1 d D . .
H41A H 0.7355 0.4494 0.9354 0.291 Uiso 1 1 calc R . .
H41B H 0.6926 0.5182 0.9246 0.291 Uiso 1 1 calc R . .
H41C H 0.6916 0.4768 0.8561 0.291 Uiso 1 1 calc R . .
C42 C 0.6428(6) 0.6432(3) 0.7777(4) 0.0622(16) Uani 1 1 d D . .
C43 C 0.7470(6) 0.6544(4) 0.8048(5) 0.084(2) Uani 1 1 d D B .
C44 C 0.8736(9) 0.6732(6) 0.8367(7) 0.140(4) Uiso 1 1 d D . .
H44A H 0.9026 0.6960 0.7999 0.168 Uiso 0.50 1 calc PR A 1
H44B H 0.8741 0.7011 0.8770 0.168 Uiso 0.50 1 calc PR A 1
H44C H 0.8862 0.7122 0.8147 0.168 Uiso 0.50 1 calc PR A 2
H44D H 0.8815 0.6808 0.8884 0.168 Uiso 0.50 1 calc PR A 2
C45 C 0.955(2) 0.6265(11) 0.8622(13) 0.158(7) Uiso 0.50 1 d PD B 1
H45A H 0.9146 0.5879 0.8456 0.190 Uiso 0.50 1 calc PR B 1
H45B H 1.0229 0.6306 0.8387 0.190 Uiso 0.50 1 calc PR B 1
C46 C 1.004(3) 0.622(2) 0.9345(13) 0.36(3) Uiso 0.50 1 d PD B 1
H46A H 1.0231 0.5792 0.9466 0.438 Uiso 0.50 1 calc PR B 1
H46B H 1.0801 0.6450 0.9470 0.438 Uiso 0.50 1 calc PR B 1
C47 C 0.930(3) 0.6426(14) 0.9755(16) 0.186(10) Uiso 0.50 1 d PD B 1
H47A H 0.8479 0.6450 0.9441 0.223 Uiso 0.50 1 calc PR B 1
H47B H 0.9557 0.6844 0.9900 0.223 Uiso 0.50 1 calc PR B 1
C48 C 0.923(6) 0.611(3) 1.038(2) 0.41(3) Uiso 0.50 1 d PD B 1
H48A H 0.8745 0.6344 1.0637 0.620 Uiso 0.50 1 calc PR B 1
H48B H 1.0045 0.6058 1.0687 0.620 Uiso 0.50 1 calc PR B 1
H48C H 0.8862 0.5718 1.0245 0.620 Uiso 0.50 1 calc PR B 1
C45' C 0.968(2) 0.6353(11) 0.8310(16) 0.158(7) Uiso 0.50 1 d PD B 2
H45C H 0.9620 0.6288 0.7793 0.190 Uiso 0.50 1 calc PR B 2
H45D H 1.0441 0.6568 0.8512 0.190 Uiso 0.50 1 calc PR B 2
C46' C 0.975(5) 0.5798(12) 0.863(2) 0.36(3) Uiso 0.50 1 d PD B 2
H46C H 1.0595 0.5650 0.8741 0.438 Uiso 0.50 1 calc PR B 2
H46D H 0.9237 0.5505 0.8308 0.438 Uiso 0.50 1 calc PR B 2
C47' C 0.938(3) 0.5851(14) 0.9259(16) 0.186(10) Uiso 0.50 1 d PD B 2
H47C H 1.0093 0.5808 0.9670 0.223 Uiso 0.50 1 calc PR B 2
H47D H 0.8827 0.5514 0.9283 0.223 Uiso 0.50 1 calc PR B 2
C48' C 0.880(7) 0.640(2) 0.934(3) 0.41(3) Uiso 0.50 1 d PD B 2
H48D H 0.8602 0.6402 0.9806 0.620 Uiso 0.50 1 calc PR B 2
H48E H 0.8056 0.6429 0.8955 0.620 Uiso 0.50 1 calc PR B 2
H48F H 0.9331 0.6734 0.9305 0.620 Uiso 0.50 1 calc PR B 2
C1S C 0.1094(7) 0.7456(3) 0.2249(5) 0.133(3) Uani 1 1 d GU . .
H1S H 0.1088 0.7869 0.2377 0.160 Uiso 1 1 calc R . .
C2S C 0.1614(7) 0.7278(4) 0.1700(5) 0.143(3) Uani 1 1 d GU . .
H2S H 0.1965 0.7571 0.1452 0.171 Uiso 1 1 calc R . .
C3S C 0.1622(8) 0.6674(4) 0.1513(4) 0.162(4) Uani 1 1 d GU . .
H3S H 0.1978 0.6552 0.1138 0.194 Uiso 1 1 calc R . .
C4S C 0.1109(8) 0.6246(3) 0.1876(5) 0.167(4) Uani 1 1 d GU . .
H4S H 0.1115 0.5833 0.1749 0.200 Uiso 1 1 calc R . .
C5S C 0.0589(7) 0.6423(4) 0.2425(5) 0.151(4) Uani 1 1 d GU . .
H5S H 0.0238 0.6131 0.2673 0.182 Uiso 1 1 calc R . .
C6S C 0.0581(7) 0.7028(5) 0.2612(4) 0.145(4) Uani 1 1 d GU . .
H6S H 0.0225 0.7149 0.2987 0.174 Uiso 1 1 calc R . .
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'
P P 0.1023 0.0942 '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'
Se Se -0.0929 2.2259 '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'
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
P1 Pt1 P2 97.98(4) . . ?
P1 Pt1 Se2 170.34(3) . . ?
P2 Pt1 Se2 91.53(3) . . ?
P1 Pt1 Se1 85.44(3) . . ?
P2 Pt1 Se1 176.55(3) . . ?
Se2 Pt1 Se1 85.073(18) . . ?
C35 Se1 Pt1 109.97(19) . . ?
C42 Se2 Pt1 112.8(2) . . ?
C1 P1 C11 106.9(2) . . ?
C1 P1 C17 100.7(2) . . ?
C11 P1 C17 104.0(2) . . ?
C1 P1 Pt1 115.17(17) . . ?
C11 P1 Pt1 112.55(17) . . ?
C17 P1 Pt1 116.26(15) . . ?
C29 P2 C10 99.6(2) . . ?
C29 P2 C23 108.4(2) . . ?
C10 P2 C23 99.9(2) . . ?
C29 P2 Pt1 110.32(15) . . ?
C10 P2 Pt1 123.28(17) . . ?
C23 P2 Pt1 113.67(16) . . ?
C1 Fe1 C10 108.27(19) . . ?
C1 Fe1 C2 41.6(2) . . ?
C10 Fe1 C2 110.1(2) . . ?
C1 Fe1 C5 41.9(2) . . ?
C10 Fe1 C5 137.6(2) . . ?
C2 Fe1 C5 69.3(2) . . ?
C1 Fe1 C6 109.1(2) . . ?
C10 Fe1 C6 41.40(19) . . ?
C2 Fe1 C6 138.6(2) . . ?
C5 Fe1 C6 110.0(2) . . ?
C1 Fe1 C9 137.9(2) . . ?
C10 Fe1 C9 41.5(2) . . ?
C2 Fe1 C9 111.2(2) . . ?
C5 Fe1 C9 179.0(2) . . ?
C6 Fe1 C9 69.1(2) . . ?
C1 Fe1 C3 69.0(2) . . ?
C10 Fe1 C3 139.7(2) . . ?
C2 Fe1 C3 40.4(2) . . ?
C5 Fe1 C3 68.0(2) . . ?
C6 Fe1 C3 177.8(2) . . ?
C9 Fe1 C3 113.0(2) . . ?
C1 Fe1 C8 177.4(2) . . ?
C10 Fe1 C8 69.4(2) . . ?
C2 Fe1 C8 139.9(2) . . ?
C5 Fe1 C8 139.2(2) . . ?
C6 Fe1 C8 68.5(2) . . ?
C9 Fe1 C8 40.9(2) . . ?
C3 Fe1 C8 113.4(2) . . ?
C1 Fe1 C4 69.4(2) . . ?
C10 Fe1 C4 177.7(2) . . ?
C2 Fe1 C4 68.2(2) . . ?
C5 Fe1 C4 40.6(2) . . ?
C6 Fe1 C4 139.0(2) . . ?
C9 Fe1 C4 140.4(2) . . ?
C3 Fe1 C4 39.8(2) . . ?
C8 Fe1 C4 112.9(2) . . ?
C1 Fe1 C7 138.1(2) . . ?
C10 Fe1 C7 69.1(2) . . ?
C2 Fe1 C7 179.1(2) . . ?
C5 Fe1 C7 111.0(2) . . ?
C6 Fe1 C7 40.5(2) . . ?
C9 Fe1 C7 68.6(2) . . ?
C3 Fe1 C7 140.5(2) . . ?
C8 Fe1 C7 40.5(2) . . ?
C4 Fe1 C7 112.6(2) . . ?
Cp1 Fe1 Cp2 178.8(3) . . ?
C2 C1 C5 107.0(4) . . ?
C2 C1 P1 124.5(4) . . ?
C5 C1 P1 128.4(4) . . ?
C2 C1 Fe1 70.2(3) . . ?
C5 C1 Fe1 70.5(3) . . ?
P1 C1 Fe1 123.9(3) . . ?
C3 C2 C1 108.1(5) . . ?
C3 C2 Fe1 71.0(3) . . ?
C1 C2 Fe1 68.2(3) . . ?
C3 C2 H2 126.0 . . ?
C1 C2 H2 126.0 . . ?
Fe1 C2 H2 126.4 . . ?
C4 C3 C2 109.2(5) . . ?
C4 C3 Fe1 70.5(3) . . ?
C2 C3 Fe1 68.6(3) . . ?
C4 C3 H3 125.4 . . ?
C2 C3 H3 125.4 . . ?
Fe1 C3 H3 127.1 . . ?
C3 C4 C5 108.1(5) . . ?
C3 C4 Fe1 69.7(4) . . ?
C5 C4 Fe1 68.6(3) . . ?
C3 C4 H4 126.0 . . ?
C5 C4 H4 126.0 . . ?
Fe1 C4 H4 127.3 . . ?
C4 C5 C1 107.6(5) . . ?
C4 C5 Fe1 70.8(3) . . ?
C1 C5 Fe1 67.6(3) . . ?
C4 C5 H5 126.2 . . ?
C1 C5 H5 126.2 . . ?
Fe1 C5 H5 126.9 . . ?
C7 C6 C10 108.6(4) . . ?
C7 C6 Fe1 71.3(3) . . ?
C10 C6 Fe1 68.3(3) . . ?
C7 C6 H6 125.7 . . ?
C10 C6 H6 125.7 . . ?
Fe1 C6 H6 126.3 . . ?
C6 C7 C8 107.7(5) . . ?
C6 C7 Fe1 68.2(3) . . ?
C8 C7 Fe1 69.0(3) . . ?
C6 C7 H7 126.1 . . ?
C8 C7 H7 126.1 . . ?
Fe1 C7 H7 128.2 . . ?
C7 C8 C9 108.4(5) . . ?
C7 C8 Fe1 70.5(3) . . ?
C9 C8 Fe1 69.2(3) . . ?
C7 C8 H8 125.8 . . ?
C9 C8 H8 125.8 . . ?
Fe1 C8 H8 126.1 . . ?
C8 C9 C10 107.5(5) . . ?
C8 C9 Fe1 69.9(3) . . ?
C10 C9 Fe1 67.8(3) . . ?
C8 C9 H9 126.2 . . ?
C10 C9 H9 126.2 . . ?
Fe1 C9 H9 127.6 . . ?
C6 C10 C9 107.8(4) . . ?
C6 C10 P2 126.7(4) . . ?
C9 C10 P2 125.6(4) . . ?
C6 C10 Fe1 70.3(3) . . ?
C9 C10 Fe1 70.7(3) . . ?
P2 C10 Fe1 125.0(3) . . ?
C12 C11 C16 118.9(4) . . ?
C12 C11 P1 119.4(4) . . ?
C16 C11 P1 121.6(4) . . ?
C11 C12 C13 120.4(5) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 H12 119.8 . . ?
C14 C13 C12 119.7(6) . . ?
C14 C13 H13 120.2 . . ?
C12 C13 H13 120.2 . . ?
C13 C14 C15 120.4(5) . . ?
C13 C14 H14 119.8 . . ?
C15 C14 H14 119.8 . . ?
C14 C15 C16 120.3(5) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
C11 C16 C15 120.3(5) . . ?
C11 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
C22 C17 C18 119.3(5) . . ?
C22 C17 P1 120.2(4) . . ?
C18 C17 P1 120.5(4) . . ?
C19 C18 C17 119.7(6) . . ?
C19 C18 H18 120.1 . . ?
C17 C18 H18 120.1 . . ?
C20 C19 C18 120.2(6) . . ?
C20 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
C21 C20 C19 120.2(5) . . ?
C21 C20 H20 119.9 . . ?
C19 C20 H20 119.9 . . ?
C20 C21 C22 120.8(6) . . ?
C20 C21 H21 119.6 . . ?
C22 C21 H21 119.6 . . ?
C17 C22 C21 119.7(6) . . ?
C17 C22 H22 120.1 . . ?
C21 C22 H22 120.1 . . ?
C28 C23 C24 118.4(5) . . ?
C28 C23 P2 121.2(4) . . ?
C24 C23 P2 120.4(4) . . ?
C25 C24 C23 120.4(5) . . ?
C25 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
C26 C25 C24 120.1(5) . . ?
C26 C25 H25 119.9 . . ?
C24 C25 H25 119.9 . . ?
C25 C26 C27 120.2(5) . . ?
C25 C26 H26 119.9 . . ?
C27 C26 H26 119.9 . . ?
C28 C27 C26 119.8(6) . . ?
C28 C27 H27 120.1 . . ?
C26 C27 H27 120.1 . . ?
C27 C28 C23 121.0(5) . . ?
C27 C28 H28 119.5 . . ?
C23 C28 H28 119.5 . . ?
C30 C29 C34 119.2(4) . . ?
C30 C29 P2 118.5(4) . . ?
C34 C29 P2 122.2(4) . . ?
C31 C30 C29 120.9(5) . . ?
C31 C30 H30 119.5 . . ?
C29 C30 H30 119.5 . . ?
C30 C31 C32 120.0(5) . . ?
C30 C31 H31 120.0 . . ?
C32 C31 H31 120.0 . . ?
C33 C32 C31 119.6(5) . . ?
C33 C32 H32 120.2 . . ?
C31 C32 H32 120.2 . . ?
C32 C33 C34 120.9(5) . . ?
C32 C33 H33 119.6 . . ?
C34 C33 H33 119.6 . . ?
C33 C34 C29 119.3(5) . . ?
C33 C34 H34 120.3 . . ?
C29 C34 H34 120.3 . . ?
C36 C35 Se1 170.3(6) . . ?
C35 C36 C37 178.1(10) . . ?
C38 C37 C36 117.5(9) . . ?
C38 C37 H37A 107.9 . . ?
C36 C37 H37A 107.9 . . ?
C38 C37 H37B 107.9 . . ?
C36 C37 H37B 107.9 . . ?
H37A C37 H37B 107.2 . . ?
C39 C38 C37 121.9(12) . . ?
C39 C38 H38A 106.8 . . ?
C37 C38 H38A 106.8 . . ?
C39 C38 H38B 106.8 . . ?
C37 C38 H38B 106.8 . . ?
H38A C38 H38B 106.7 . . ?
C40 C39 C38 119.7(14) . . ?
C40 C39 H39A 107.4 . . ?
C38 C39 H39A 107.4 . . ?
C40 C39 H39B 107.4 . . ?
C38 C39 H39B 107.4 . . ?
H39A C39 H39B 106.9 . . ?
C39 C40 C41 123.9(13) . . ?
C39 C40 H40A 106.4 . . ?
C41 C40 H40A 106.4 . . ?
C39 C40 H40B 106.4 . . ?
C41 C40 H40B 106.4 . . ?
H40A C40 H40B 106.4 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C43 C42 Se2 175.5(7) . . ?
C42 C43 C44 175.6(10) . . ?
C45' C44 C45 28.0(15) . . ?
C45' C44 C43 119.5(17) . . ?
C45 C44 C43 115.9(13) . . ?
C45' C44 C48' 89.8(15) . . ?
C45 C44 C48' 61.9(15) . . ?
C43 C44 C48' 95(3) . . ?
C45' C44 H44A 81.5 . . ?
C45 C44 H44A 108.3 . . ?
C43 C44 H44A 108.3 . . ?
C48' C44 H44A 156.5 . . ?
C45' C44 H44B 125.7 . . ?
C45 C44 H44B 108.3 . . ?
C43 C44 H44B 108.3 . . ?
C48' C44 H44B 60.7 . . ?
H44A C44 H44B 107.4 . . ?
C45' C44 H44C 107.4 . . ?
C45 C44 H44C 129.8 . . ?
C43 C44 H44C 107.4 . . ?
C48' C44 H44C 138.7 . . ?
H44A C44 H44C 30.5 . . ?
H44B C44 H44C 79.2 . . ?
C45' C44 H44D 107.4 . . ?
C45 C44 H44D 83.5 . . ?
C43 C44 H44D 107.4 . . ?
C48' C44 H44D 31.9 . . ?
H44A C44 H44D 131.6 . . ?
H44B C44 H44D 29.2 . . ?
H44C C44 H44D 107.0 . . ?
C46 C45 C44 118.5(14) . . ?
C46 C45 H45A 107.7 . . ?
C44 C45 H45A 107.7 . . ?
C46 C45 H45B 107.7 . . ?
C44 C45 H45B 107.7 . . ?
H45A C45 H45B 107.1 . . ?
C47 C46 C45 114.2(17) . . ?
C47 C46 H46A 108.7 . . ?
C45 C46 H46A 108.7 . . ?
C47 C46 H46B 108.7 . . ?
C45 C46 H46B 108.7 . . ?
H46A C46 H46B 107.6 . . ?
C46 C47 C48 119.9(16) . . ?
C46 C47 H47A 107.3 . . ?
C48 C47 H47A 107.3 . . ?
C46 C47 H47B 107.3 . . ?
C48 C47 H47B 107.3 . . ?
H47A C47 H47B 106.9 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C46' C45' C44 118.2(15) . . ?
C46' C45' H45C 107.8 . . ?
C44 C45' H45C 107.8 . . ?
C46' C45' H45D 107.8 . . ?
C44 C45' H45D 107.8 . . ?
H45C C45' H45D 107.1 . . ?
C45' C46' C47' 108.5(15) . . ?
C45' C46' H46C 110.0 . . ?
C47' C46' H46C 110.0 . . ?
C45' C46' H46D 110.0 . . ?
C47' C46' H46D 110.0 . . ?
H46C C46' H46D 108.4 . . ?
C46' C47' C48' 115.2(15) . . ?
C46' C47' H47C 108.5 . . ?
C48' C47' H47C 108.5 . . ?
C46' C47' H47D 108.5 . . ?
C48' C47' H47D 108.5 . . ?
H47C C47' H47D 107.5 . . ?
C47' C48' C44 97.5(16) . . ?
C47' C48' H48D 109.5 . . ?
C44 C48' H48D 152.9 . . ?
C47' C48' H48E 109.5 . . ?
C44 C48' H48E 56.4 . . ?
H48D C48' H48E 109.5 . . ?
C47' C48' H48F 109.5 . . ?
C44 C48' H48F 62.2 . . ?
H48D C48' H48F 109.5 . . ?
H48E C48' H48F 109.5 . . ?
C2S C1S C6S 120.0 . . ?
C2S C1S H1S 120.0 . . ?
C6S C1S H1S 120.0 . . ?
C3S C2S C1S 120.0 . . ?
C3S C2S H2S 120.0 . . ?
C1S C2S H2S 120.0 . . ?
C2S C3S C4S 120.0 . . ?
C2S C3S H3S 120.0 . . ?
C4S C3S H3S 120.0 . . ?
C5S C4S C3S 120.0 . . ?
C5S C4S H4S 120.0 . . ?
C3S C4S H4S 120.0 . . ?
C4S C5S C6S 120.0 . . ?
C4S C5S H5S 120.0 . . ?
C6S C5S H5S 120.0 . . ?
C5S C6S C1S 120.0 . . ?
C5S C6S H6S 120.0 . . ?
C1S C6S H6S 120.0 . . ?
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 P1 2.2819(13) . ?
Pt1 P2 2.2882(12) . ?
Pt1 Se2 2.4608(6) . ?
Pt1 Se1 2.4639(5) . ?
Se1 C35 1.831(5) . ?
Se2 C42 1.817(6) . ?
P1 C1 1.803(5) . ?
P1 C11 1.814(5) . ?
P1 C17 1.834(5) . ?
P2 C29 1.823(5) . ?
P2 C10 1.824(5) . ?
P2 C23 1.827(5) . ?
Fe1 C1 1.997(5) . ?
Fe1 C10 2.008(6) . ?
Fe1 C2 2.023(5) . ?
Fe1 C5 2.036(6) . ?
Fe1 C6 2.036(5) . ?
Fe1 C9 2.047(6) . ?
Fe1 C3 2.054(6) . ?
Fe1 C8 2.057(6) . ?
Fe1 C4 2.065(6) . ?
Fe1 C7 2.076(5) . ?
Fe1 Cp1 1.637(3) . ?
Fe1 Cp2 1.642(3) . ?
C1 C2 1.426(7) . ?
C1 C5 1.443(7) . ?
C2 C3 1.409(7) . ?
C2 H2 0.9500 . ?
C3 C4 1.402(8) . ?
C3 H3 0.9500 . ?
C4 C5 1.423(8) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.424(7) . ?
C6 C10 1.430(7) . ?
C6 H6 0.9500 . ?
C7 C8 1.430(8) . ?
C7 H7 0.9500 . ?
C8 C9 1.434(8) . ?
C8 H8 0.9500 . ?
C9 C10 1.436(7) . ?
C9 H9 0.9500 . ?
C11 C12 1.386(7) . ?
C11 C16 1.391(7) . ?
C12 C13 1.406(7) . ?
C12 H12 0.9500 . ?
C13 C14 1.372(8) . ?
C13 H13 0.9500 . ?
C14 C15 1.373(8) . ?
C14 H14 0.9500 . ?
C15 C16 1.394(7) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C22 1.377(7) . ?
C17 C18 1.410(7) . ?
C18 C19 1.385(7) . ?
C18 H18 0.9500 . ?
C19 C20 1.371(9) . ?
C19 H19 0.9500 . ?
C20 C21 1.367(10) . ?
C20 H20 0.9500 . ?
C21 C22 1.392(8) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C28 1.379(7) . ?
C23 C24 1.401(7) . ?
C24 C25 1.377(8) . ?
C24 H24 0.9500 . ?
C25 C26 1.366(8) . ?
C25 H25 0.9500 . ?
C26 C27 1.386(8) . ?
C26 H26 0.9500 . ?
C27 C28 1.373(8) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 C30 1.386(6) . ?
C29 C34 1.399(7) . ?
C30 C31 1.381(7) . ?
C30 H30 0.9500 . ?
C31 C32 1.388(8) . ?
C31 H31 0.9500 . ?
C32 C33 1.376(8) . ?
C32 H32 0.9500 . ?
C33 C34 1.396(7) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 C36 1.199(7) . ?
C36 C37 1.477(9) . ?
C37 C38 1.390(11) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.357(12) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.340(12) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C41 1.392(11) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C43 1.205(8) . ?
C43 C44 1.489(10) . ?
C44 C45' 1.391(12) . ?
C44 C45 1.402(12) . ?
C44 C48' 1.99(5) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 H44C 0.9900 . ?
C44 H44D 0.9900 . ?
C45 C46 1.366(13) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C47 1.362(13) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C48 1.404(12) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C45' C46' 1.372(13) . ?
C45' H45C 0.9900 . ?
C45' H45D 0.9900 . ?
C46' C47' 1.375(13) . ?
C46' H46C 0.9900 . ?
C46' H46D 0.9900 . ?
C47' C48' 1.405(12) . ?
C47' H47C 0.9900 . ?
C47' H47D 0.9900 . ?
C48' H48D 0.9800 . ?
C48' H48E 0.9800 . ?
C48' H48F 0.9800 . ?
C1S C2S 1.3900 . ?
C1S C6S 1.3900 . ?
C1S H1S 0.9500 . ?
C2S C3S 1.3900 . ?
C2S H2S 0.9500 . ?
C3S C4S 1.3900 . ?
C3S H3S 0.9500 . ?
C4S C5S 1.3900 . ?
C4S H4S 0.9500 . ?
C5S C6S 1.3900 . ?
C5S H5S 0.9500 . ?
C6S H6S 0.9500 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P1 Pt1 Se1 C35 174.5(2) . . . . ?
P2 Pt1 Se1 C35 -13.7(6) . . . . ?
Se2 Pt1 Se1 C35 -3.7(2) . . . . ?
P1 Pt1 Se2 C42 160.4(3) . . . . ?
P2 Pt1 Se2 C42 -9.2(2) . . . . ?
Se1 Pt1 Se2 C42 171.4(2) . . . . ?
P2 Pt1 P1 C1 -47.84(18) . . . . ?
Se2 Pt1 P1 C1 142.6(2) . . . . ?
Se1 Pt1 P1 C1 131.66(18) . . . . ?
P2 Pt1 P1 C11 75.06(16) . . . . ?
Se2 Pt1 P1 C11 -94.5(2) . . . . ?
Se1 Pt1 P1 C11 -105.44(16) . . . . ?
P2 Pt1 P1 C17 -165.20(19) . . . . ?
Se2 Pt1 P1 C17 25.2(3) . . . . ?
Se1 Pt1 P1 C17 14.30(19) . . . . ?
P1 Pt1 P2 C29 128.66(18) . . . . ?
Se2 Pt1 P2 C29 -53.08(18) . . . . ?
Se1 Pt1 P2 C29 -43.1(6) . . . . ?
P1 Pt1 P2 C10 11.5(2) . . . . ?
Se2 Pt1 P2 C10 -170.22(19) . . . . ?
Se1 Pt1 P2 C10 -160.2(5) . . . . ?
P1 Pt1 P2 C23 -109.37(18) . . . . ?
Se2 Pt1 P2 C23 68.89(18) . . . . ?
Se1 Pt1 P2 C23 78.9(6) . . . . ?
C11 P1 C1 C2 -156.2(5) . . . . ?
C17 P1 C1 C2 95.5(5) . . . . ?
Pt1 P1 C1 C2 -30.4(5) . . . . ?
C11 P1 C1 C5 23.0(6) . . . . ?
C17 P1 C1 C5 -85.2(5) . . . . ?
Pt1 P1 C1 C5 148.9(4) . . . . ?
C11 P1 C1 Fe1 -68.1(4) . . . . ?
C17 P1 C1 Fe1 -176.4(3) . . . . ?
Pt1 P1 C1 Fe1 57.8(3) . . . . ?
C10 Fe1 C1 C2 100.0(3) . . . . ?
C5 Fe1 C1 C2 -117.2(4) . . . . ?
C6 Fe1 C1 C2 143.8(3) . . . . ?
C9 Fe1 C1 C2 64.2(4) . . . . ?
C3 Fe1 C1 C2 -37.2(3) . . . . ?
C8 Fe1 C1 C2 125(5) . . . . ?
C4 Fe1 C1 C2 -79.9(3) . . . . ?
C7 Fe1 C1 C2 178.7(3) . . . . ?
C10 Fe1 C1 C5 -142.8(3) . . . . ?
C2 Fe1 C1 C5 117.2(4) . . . . ?
C6 Fe1 C1 C5 -99.0(3) . . . . ?
C9 Fe1 C1 C5 -178.5(3) . . . . ?
C3 Fe1 C1 C5 80.0(3) . . . . ?
C8 Fe1 C1 C5 -118(5) . . . . ?
C4 Fe1 C1 C5 37.3(3) . . . . ?
C7 Fe1 C1 C5 -64.0(4) . . . . ?
C10 Fe1 C1 P1 -19.0(4) . . . . ?
C2 Fe1 C1 P1 -119.0(5) . . . . ?
C5 Fe1 C1 P1 123.8(5) . . . . ?
C6 Fe1 C1 P1 24.8(4) . . . . ?
C9 Fe1 C1 P1 -54.7(5) . . . . ?
C3 Fe1 C1 P1 -156.2(4) . . . . ?
C8 Fe1 C1 P1 6(5) . . . . ?
C4 Fe1 C1 P1 161.1(4) . . . . ?
C7 Fe1 C1 P1 59.8(5) . . . . ?
C5 C1 C2 C3 -1.2(6) . . . . ?
P1 C1 C2 C3 178.2(4) . . . . ?
Fe1 C1 C2 C3 60.0(4) . . . . ?
C5 C1 C2 Fe1 -61.2(4) . . . . ?
P1 C1 C2 Fe1 118.2(4) . . . . ?
C1 Fe1 C2 C3 -119.4(5) . . . . ?
C10 Fe1 C2 C3 145.4(3) . . . . ?
C5 Fe1 C2 C3 -80.0(4) . . . . ?
C6 Fe1 C2 C3 -177.0(4) . . . . ?
C9 Fe1 C2 C3 101.0(4) . . . . ?
C8 Fe1 C2 C3 63.9(5) . . . . ?
C4 Fe1 C2 C3 -36.3(4) . . . . ?
C7 Fe1 C2 C3 175(100) . . . . ?
C10 Fe1 C2 C1 -95.2(3) . . . . ?
C5 Fe1 C2 C1 39.4(3) . . . . ?
C6 Fe1 C2 C1 -57.6(4) . . . . ?
C9 Fe1 C2 C1 -139.6(3) . . . . ?
C3 Fe1 C2 C1 119.4(5) . . . . ?
C8 Fe1 C2 C1 -176.7(4) . . . . ?
C4 Fe1 C2 C1 83.1(3) . . . . ?
C7 Fe1 C2 C1 -66(15) . . . . ?
C1 C2 C3 C4 0.6(7) . . . . ?
Fe1 C2 C3 C4 59.0(5) . . . . ?
C1 C2 C3 Fe1 -58.3(4) . . . . ?
C1 Fe1 C3 C4 -82.6(4) . . . . ?
C10 Fe1 C3 C4 -176.4(3) . . . . ?
C2 Fe1 C3 C4 -120.9(5) . . . . ?
C5 Fe1 C3 C4 -37.4(3) . . . . ?
C6 Fe1 C3 C4 -56(6) . . . . ?
C9 Fe1 C3 C4 142.9(3) . . . . ?
C8 Fe1 C3 C4 98.2(4) . . . . ?
C7 Fe1 C3 C4 59.2(5) . . . . ?
C1 Fe1 C3 C2 38.3(3) . . . . ?
C10 Fe1 C3 C2 -55.6(5) . . . . ?
C5 Fe1 C3 C2 83.5(4) . . . . ?
C6 Fe1 C3 C2 65(6) . . . . ?
C9 Fe1 C3 C2 -96.2(4) . . . . ?
C8 Fe1 C3 C2 -140.9(4) . . . . ?
C4 Fe1 C3 C2 120.9(5) . . . . ?
C7 Fe1 C3 C2 -179.9(4) . . . . ?
C2 C3 C4 C5 0.2(7) . . . . ?
Fe1 C3 C4 C5 58.0(4) . . . . ?
C2 C3 C4 Fe1 -57.8(4) . . . . ?
C1 Fe1 C4 C3 81.6(4) . . . . ?
C10 Fe1 C4 C3 80(6) . . . . ?
C2 Fe1 C4 C3 36.8(3) . . . . ?
C5 Fe1 C4 C3 120.0(5) . . . . ?
C6 Fe1 C4 C3 177.3(3) . . . . ?
C9 Fe1 C4 C3 -60.5(5) . . . . ?
C8 Fe1 C4 C3 -99.6(4) . . . . ?
C7 Fe1 C4 C3 -143.7(3) . . . . ?
C1 Fe1 C4 C5 -38.5(3) . . . . ?
C10 Fe1 C4 C5 -40(6) . . . . ?
C2 Fe1 C4 C5 -83.2(3) . . . . ?
C6 Fe1 C4 C5 57.2(4) . . . . ?
C9 Fe1 C4 C5 179.5(3) . . . . ?
C3 Fe1 C4 C5 -120.0(5) . . . . ?
C8 Fe1 C4 C5 140.3(3) . . . . ?
C7 Fe1 C4 C5 96.3(3) . . . . ?
C3 C4 C5 C1 -0.9(7) . . . . ?
Fe1 C4 C5 C1 57.7(4) . . . . ?
C3 C4 C5 Fe1 -58.6(4) . . . . ?
C2 C1 C5 C4 1.3(6) . . . . ?
P1 C1 C5 C4 -178.1(4) . . . . ?
Fe1 C1 C5 C4 -59.7(4) . . . . ?
C2 C1 C5 Fe1 61.0(4) . . . . ?
P1 C1 C5 Fe1 -118.3(4) . . . . ?
C1 Fe1 C5 C4 119.3(4) . . . . ?
C10 Fe1 C5 C4 177.8(3) . . . . ?
C2 Fe1 C5 C4 80.3(3) . . . . ?
C6 Fe1 C5 C4 -144.0(3) . . . . ?
C9 Fe1 C5 C4 -162(12) . . . . ?
C3 Fe1 C5 C4 36.7(3) . . . . ?
C8 Fe1 C5 C4 -64.1(5) . . . . ?
C7 Fe1 C5 C4 -100.7(4) . . . . ?
C10 Fe1 C5 C1 58.4(4) . . . . ?
C2 Fe1 C5 C1 -39.1(3) . . . . ?
C6 Fe1 C5 C1 96.6(3) . . . . ?
C9 Fe1 C5 C1 79(12) . . . . ?
C3 Fe1 C5 C1 -82.6(3) . . . . ?
C8 Fe1 C5 C1 176.5(3) . . . . ?
C4 Fe1 C5 C1 -119.3(4) . . . . ?
C7 Fe1 C5 C1 140.0(3) . . . . ?
C1 Fe1 C6 C7 143.8(3) . . . . ?
C10 Fe1 C6 C7 -119.8(4) . . . . ?
C2 Fe1 C6 C7 -179.8(3) . . . . ?
C5 Fe1 C6 C7 99.2(3) . . . . ?
C9 Fe1 C6 C7 -81.1(3) . . . . ?
C3 Fe1 C6 C7 118(6) . . . . ?
C8 Fe1 C6 C7 -37.0(3) . . . . ?
C4 Fe1 C6 C7 63.7(4) . . . . ?
C1 Fe1 C6 C10 -96.3(3) . . . . ?
C2 Fe1 C6 C10 -59.9(4) . . . . ?
C5 Fe1 C6 C10 -140.9(3) . . . . ?
C9 Fe1 C6 C10 38.8(3) . . . . ?
C3 Fe1 C6 C10 -122(6) . . . . ?
C8 Fe1 C6 C10 82.8(3) . . . . ?
C4 Fe1 C6 C10 -176.5(3) . . . . ?
C7 Fe1 C6 C10 119.8(4) . . . . ?
C10 C6 C7 C8 -0.4(7) . . . . ?
Fe1 C6 C7 C8 57.8(4) . . . . ?
C10 C6 C7 Fe1 -58.2(4) . . . . ?
C1 Fe1 C7 C6 -56.5(5) . . . . ?
C10 Fe1 C7 C6 37.9(3) . . . . ?
C2 Fe1 C7 C6 9(15) . . . . ?
C5 Fe1 C7 C6 -96.6(3) . . . . ?
C9 Fe1 C7 C6 82.5(3) . . . . ?
C3 Fe1 C7 C6 -177.0(4) . . . . ?
C8 Fe1 C7 C6 120.3(5) . . . . ?
C4 Fe1 C7 C6 -140.4(3) . . . . ?
C1 Fe1 C7 C8 -176.8(4) . . . . ?
C10 Fe1 C7 C8 -82.4(4) . . . . ?
C2 Fe1 C7 C8 -112(15) . . . . ?
C5 Fe1 C7 C8 143.2(4) . . . . ?
C6 Fe1 C7 C8 -120.3(5) . . . . ?
C9 Fe1 C7 C8 -37.8(4) . . . . ?
C3 Fe1 C7 C8 62.8(5) . . . . ?
C4 Fe1 C7 C8 99.3(4) . . . . ?
C6 C7 C8 C9 1.7(7) . . . . ?
Fe1 C7 C8 C9 59.0(4) . . . . ?
C6 C7 C8 Fe1 -57.4(4) . . . . ?
C1 Fe1 C8 C7 56(5) . . . . ?
C10 Fe1 C8 C7 81.6(4) . . . . ?
C2 Fe1 C8 C7 178.7(4) . . . . ?
C5 Fe1 C8 C7 -59.0(5) . . . . ?
C6 Fe1 C8 C7 37.1(3) . . . . ?
C9 Fe1 C8 C7 119.5(5) . . . . ?
C3 Fe1 C8 C7 -141.9(4) . . . . ?
C4 Fe1 C8 C7 -98.5(4) . . . . ?
C1 Fe1 C8 C9 -63(5) . . . . ?
C10 Fe1 C8 C9 -37.9(3) . . . . ?
C2 Fe1 C8 C9 59.2(5) . . . . ?
C5 Fe1 C8 C9 -178.5(3) . . . . ?
C6 Fe1 C8 C9 -82.4(4) . . . . ?
C3 Fe1 C8 C9 98.6(4) . . . . ?
C4 Fe1 C8 C9 142.1(3) . . . . ?
C7 Fe1 C8 C9 -119.5(5) . . . . ?
C7 C8 C9 C10 -2.3(7) . . . . ?
Fe1 C8 C9 C10 57.6(4) . . . . ?
C7 C8 C9 Fe1 -59.8(4) . . . . ?
C1 Fe1 C9 C8 176.6(3) . . . . ?
C10 Fe1 C9 C8 119.7(5) . . . . ?
C2 Fe1 C9 C8 -143.6(3) . . . . ?
C5 Fe1 C9 C8 99(12) . . . . ?
C6 Fe1 C9 C8 80.9(4) . . . . ?
C3 Fe1 C9 C8 -99.8(4) . . . . ?
C4 Fe1 C9 C8 -62.6(5) . . . . ?
C7 Fe1 C9 C8 37.4(4) . . . . ?
C1 Fe1 C9 C10 56.9(4) . . . . ?
C2 Fe1 C9 C10 96.8(3) . . . . ?
C5 Fe1 C9 C10 -21(12) . . . . ?
C6 Fe1 C9 C10 -38.7(3) . . . . ?
C3 Fe1 C9 C10 140.5(3) . . . . ?
C8 Fe1 C9 C10 -119.7(5) . . . . ?
C4 Fe1 C9 C10 177.7(3) . . . . ?
C7 Fe1 C9 C10 -82.3(3) . . . . ?
C7 C6 C10 C9 -1.0(6) . . . . ?
Fe1 C6 C10 C9 -61.1(4) . . . . ?
C7 C6 C10 P2 179.6(4) . . . . ?
Fe1 C6 C10 P2 119.6(4) . . . . ?
C7 C6 C10 Fe1 60.1(4) . . . . ?
C8 C9 C10 C6 2.0(7) . . . . ?
Fe1 C9 C10 C6 60.9(4) . . . . ?
C8 C9 C10 P2 -178.6(4) . . . . ?
Fe1 C9 C10 P2 -119.8(4) . . . . ?
C8 C9 C10 Fe1 -58.8(4) . . . . ?
C29 P2 C10 C6 170.4(5) . . . . ?
C23 P2 C10 C6 59.7(5) . . . . ?
Pt1 P2 C10 C6 -67.4(5) . . . . ?
C29 P2 C10 C9 -8.8(5) . . . . ?
C23 P2 C10 C9 -119.5(5) . . . . ?
Pt1 P2 C10 C9 113.4(5) . . . . ?
C29 P2 C10 Fe1 -99.1(3) . . . . ?
C23 P2 C10 Fe1 150.2(3) . . . . ?
Pt1 P2 C10 Fe1 23.1(4) . . . . ?
C1 Fe1 C10 C6 98.4(3) . . . . ?
C2 Fe1 C10 C6 142.4(3) . . . . ?
C5 Fe1 C10 C6 61.5(4) . . . . ?
C9 Fe1 C10 C6 -117.9(4) . . . . ?
C3 Fe1 C10 C6 177.2(3) . . . . ?
C8 Fe1 C10 C6 -80.5(3) . . . . ?
C4 Fe1 C10 C6 100(6) . . . . ?
C7 Fe1 C10 C6 -37.1(3) . . . . ?
C1 Fe1 C10 C9 -143.7(3) . . . . ?
C2 Fe1 C10 C9 -99.6(3) . . . . ?
C5 Fe1 C10 C9 179.5(3) . . . . ?
C6 Fe1 C10 C9 117.9(4) . . . . ?
C3 Fe1 C10 C9 -64.9(4) . . . . ?
C8 Fe1 C10 C9 37.4(3) . . . . ?
C4 Fe1 C10 C9 -142(6) . . . . ?
C7 Fe1 C10 C9 80.9(3) . . . . ?
C1 Fe1 C10 P2 -23.2(4) . . . . ?
C2 Fe1 C10 P2 20.8(4) . . . . ?
C5 Fe1 C10 P2 -60.1(4) . . . . ?
C6 Fe1 C10 P2 -121.6(4) . . . . ?
C9 Fe1 C10 P2 120.5(4) . . . . ?
C3 Fe1 C10 P2 55.6(5) . . . . ?
C8 Fe1 C10 P2 157.9(4) . . . . ?
C4 Fe1 C10 P2 -22(6) . . . . ?
C7 Fe1 C10 P2 -158.7(4) . . . . ?
C1 P1 C11 C12 116.8(4) . . . . ?
C17 P1 C11 C12 -137.3(4) . . . . ?
Pt1 P1 C11 C12 -10.6(4) . . . . ?
C1 P1 C11 C16 -62.8(4) . . . . ?
C17 P1 C11 C16 43.2(4) . . . . ?
Pt1 P1 C11 C16 169.8(3) . . . . ?
C16 C11 C12 C13 1.5(7) . . . . ?
P1 C11 C12 C13 -178.1(4) . . . . ?
C11 C12 C13 C14 -0.6(7) . . . . ?
C12 C13 C14 C15 -0.3(8) . . . . ?
C13 C14 C15 C16 0.4(8) . . . . ?
C12 C11 C16 C15 -1.4(7) . . . . ?
P1 C11 C16 C15 178.2(4) . . . . ?
C14 C15 C16 C11 0.5(7) . . . . ?
C1 P1 C17 C22 -34.2(4) . . . . ?
C11 P1 C17 C22 -144.8(4) . . . . ?
Pt1 P1 C17 C22 91.0(4) . . . . ?
C1 P1 C17 C18 148.8(4) . . . . ?
C11 P1 C17 C18 38.2(4) . . . . ?
Pt1 P1 C17 C18 -86.0(4) . . . . ?
C22 C17 C18 C19 -0.7(7) . . . . ?
P1 C17 C18 C19 176.4(4) . . . . ?
C17 C18 C19 C20 1.3(8) . . . . ?
C18 C19 C20 C21 -1.2(8) . . . . ?
C19 C20 C21 C22 0.6(8) . . . . ?
C18 C17 C22 C21 0.0(7) . . . . ?
P1 C17 C22 C21 -177.0(4) . . . . ?
C20 C21 C22 C17 0.0(8) . . . . ?
C29 P2 C23 C28 110.9(4) . . . . ?
C10 P2 C23 C28 -145.4(4) . . . . ?
Pt1 P2 C23 C28 -12.2(5) . . . . ?
C29 P2 C23 C24 -70.1(5) . . . . ?
C10 P2 C23 C24 33.6(5) . . . . ?
Pt1 P2 C23 C24 166.8(4) . . . . ?
C28 C23 C24 C25 -3.7(8) . . . . ?
P2 C23 C24 C25 177.3(4) . . . . ?
C23 C24 C25 C26 0.8(9) . . . . ?
C24 C25 C26 C27 2.7(9) . . . . ?
C25 C26 C27 C28 -3.2(10) . . . . ?
C26 C27 C28 C23 0.2(9) . . . . ?
C24 C23 C28 C27 3.2(8) . . . . ?
P2 C23 C28 C27 -177.8(5) . . . . ?
C10 P2 C29 C30 103.3(4) . . . . ?
C23 P2 C29 C30 -152.8(4) . . . . ?
Pt1 P2 C29 C30 -27.7(4) . . . . ?
C10 P2 C29 C34 -72.9(5) . . . . ?
C23 P2 C29 C34 31.0(5) . . . . ?
Pt1 P2 C29 C34 156.0(4) . . . . ?
C34 C29 C30 C31 -0.4(8) . . . . ?
P2 C29 C30 C31 -176.7(4) . . . . ?
C29 C30 C31 C32 -0.6(8) . . . . ?
C30 C31 C32 C33 1.3(9) . . . . ?
C31 C32 C33 C34 -1.1(9) . . . . ?
C32 C33 C34 C29 0.2(9) . . . . ?
C30 C29 C34 C33 0.6(8) . . . . ?
P2 C29 C34 C33 176.8(4) . . . . ?
Pt1 Se1 C35 C36 176(4) . . . . ?
Se1 C35 C36 C37 138(32) . . . . ?
C35 C36 C37 C38 1(35) . . . . ?
C36 C37 C38 C39 43(3) . . . . ?
C37 C38 C39 C40 -170.2(17) . . . . ?
C38 C39 C40 C41 174.7(19) . . . . ?
Pt1 Se2 C42 C43 -149(9) . . . . ?
Se2 C42 C43 C44 -151(10) . . . . ?
C42 C43 C44 C45' -143(13) . . . . ?
C42 C43 C44 C45 -175(13) . . . . ?
C42 C43 C44 C48' 124(13) . . . . ?
C45' C44 C45 C46 143(6) . . . . ?
C43 C44 C45 C46 -112(3) . . . . ?
C48' C44 C45 C46 -31(4) . . . . ?
C44 C45 C46 C47 30(6) . . . . ?
C45 C46 C47 C48 140(5) . . . . ?
C45 C44 C45' C46' 27(4) . . . . ?
C43 C44 C45' C46' -63(4) . . . . ?
C48' C44 C45' C46' 33(4) . . . . ?
C44 C45' C46' C47' -35(6) . . . . ?
C45' C46' C47' C48' 13(7) . . . . ?
C46' C47' C48' C44 6(7) . . . . ?
C45' C44 C48' C47' -21(5) . . . . ?
C45 C44 C48' C47' -18(3) . . . . ?
C43 C44 C48' C47' 98(4) . . . . ?
C6S C1S C2S C3S 0.0 . . . . ?
C1S C2S C3S C4S 0.0 . . . . ?
C2S C3S C4S C5S 0.0 . . . . ?
C3S C4S C5S C6S 0.0 . . . . ?
C4S C5S C6S C1S 0.0 . . . . ?
C2S C1S C6S C5S 0.0 . . . . ?
