#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:17:18 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179239 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/59/4315930.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_4315930
loop_
_publ_author_name
'Cristina Femoni'
'Maria Carmela Iapalucci'
'Giuliano Longoni'
'Tatiana Lovato'
'Stefano Stagni'
'Stefano Zacchini'
_publ_section_title
;
 Self-Assembly of [Pt3n(CO)6n]2- (n= 4-8) Carbonyl Clusters: from
 Molecules to Conducting Molecular Metal Wires
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5992
_journal_page_last               6004
_journal_paper_doi               10.1021/ic100547j
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C88 H40 N18 O36 Pt18 Ru2'
_chemical_formula_weight         5639.14
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 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                 121.5300(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   37.690(4)
_cell_length_b                   9.3606(9)
_cell_length_c                   20.488(2)
_cell_measurement_reflns_used    6825
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.588
_cell_measurement_theta_min      2.266
_cell_volume                     6161.1(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_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  0.0844
_diffrn_reflns_av_sigmaI/netI    0.0655
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            29212
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.99
_exptl_absorpt_coefficient_mu    20.653
_exptl_absorpt_correction_T_max  0.2319
_exptl_absorpt_correction_T_min  0.1601
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            orange-red
_exptl_crystal_density_diffrn    3.040
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'thin plate'
_exptl_crystal_F_000             4948
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.759
_refine_diff_density_min         -2.605
_refine_diff_density_rms         0.304
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     448
_refine_ls_number_reflns         5743
_refine_ls_number_restraints     673
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.1207
_refine_ls_R_factor_gt           0.0741
_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)+(0.0279P)²+825.1965P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1584
_refine_ls_wR_factor_ref         0.1784
_reflns_number_gt                3605
_reflns_number_total             5743
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic100547j_si_001_6.cif
_cod_data_source_block           c2m
_cod_original_cell_volume        6161.1(10)
_cod_database_code               4315930
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, 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 0.99243(5) 0.0000 0.31604(9) 0.0587(4) Uani 1 2 d SU . .
Pt2 Pt 1.00534(5) 0.0000 0.20021(9) 0.0590(4) Uani 1 2 d SU . .
Pt3 Pt 0.92810(5) 0.0000 0.17276(10) 0.0656(4) Uani 1 2 d SU . .
Pt4 Pt 1.01709(3) 0.33398(13) 0.24835(6) 0.0634(3) Uani 1 1 d U . .
Pt5 Pt 0.93512(3) 0.33381(13) 0.15214(6) 0.0681(3) Uani 1 1 d U . .
Pt6 Pt 0.96664(4) 0.33327(14) 0.30261(7) 0.0688(3) Uani 1 1 d U . .
C1 C 0.9489(13) 0.0000 0.0966(18) 0.071(2) Uani 1 2 d SDU . .
O1 O 0.9354(11) 0.0000 0.0311(16) 0.105(10) Uani 1 2 d SDU . .
C2 C 0.8710(10) 0.0000 0.103(2) 0.086(4) Uani 1 2 d SDU . .
O2 O 0.8361(9) 0.0000 0.0562(18) 0.099(7) Uani 1 2 d SDU . .
C3 C 1.0468(9) 0.0000 0.318(2) 0.062(2) Uani 1 2 d SDU . .
O3 O 1.0824(7) 0.0000 0.3607(15) 0.073(7) Uani 1 2 d SDU . .
C4 C 1.0202(12) 0.0000 0.4225(18) 0.066(4) Uani 1 2 d SDU . .
O4 O 1.0369(9) 0.0000 0.4876(16) 0.089(9) Uani 1 2 d SDU . .
C5 C 0.9278(12) 0.0000 0.276(2) 0.071(2) Uani 1 2 d SDU . .
O5 O 0.9054(9) 0.0000 0.2988(17) 0.084(6) Uani 1 2 d SDU . .
C6 C 1.0391(13) 0.0000 0.163(2) 0.079(4) Uani 1 2 d SDU . .
O6 O 1.0575(10) 0.0000 0.1322(19) 0.105(8) Uani 1 2 d SDU . .
C7 C 0.9820(9) 0.331(3) 0.1314(13) 0.064(3) Uani 1 1 d DU . .
O7 O 0.9853(7) 0.326(3) 0.0779(11) 0.102(7) Uani 1 1 d DU . .
C8 C 0.8892(9) 0.323(4) 0.0551(15) 0.094(7) Uani 1 1 d DU . .
O8 O 0.8620(8) 0.305(3) -0.0061(13) 0.156(13) Uani 1 1 d DU . .
C9 C 0.9071(7) 0.323(3) 0.2155(18) 0.075(4) Uani 1 1 d DU . .
O9 O 0.8745(6) 0.324(2) 0.2079(14) 0.097(6) Uani 1 1 d DU . .
C10 C 1.0294(8) 0.327(3) 0.3586(12) 0.067(3) Uani 1 1 d DU . .
O10 O 1.0587(6) 0.324(2) 0.4198(10) 0.087(6) Uani 1 1 d DU . .
C11 C 1.0711(8) 0.320(4) 0.2716(18) 0.083(6) Uani 1 1 d DU . .
O11 O 1.1051(7) 0.302(4) 0.2869(19) 0.158(13) Uani 1 1 d DU . .
C12 C 0.9582(12) 0.329(4) 0.3818(19) 0.107(9) Uani 1 1 d DU . .
O12 O 0.9508(9) 0.316(3) 0.4295(15) 0.131(8) Uani 1 1 d DU . .
Ru1 Ru 1.21842(12) 0.4214(5) 0.2899(2) 0.0622(9) Uani 0.50 1 d PGU A -1
N1 N 1.2422(2) 0.5064(8) 0.2281(4) 0.0646(12) Uani 0.50 1 d PGU A -1
C101 C 1.2198(3) 0.5710(10) 0.1588(4) 0.0647(13) Uani 0.50 1 d PGU A -1
H101 H 1.1912 0.5816 0.1366 0.078 Uiso 0.50 1 calc PR A -1
C102 C 1.2381(4) 0.6206(13) 0.1207(6) 0.0648(13) Uani 0.50 1 d PGU A -1
H102 H 1.2220 0.6645 0.0733 0.078 Uiso 0.50 1 calc PR A -1
C103 C 1.2801(4) 0.6057(15) 0.1526(7) 0.0649(13) Uani 0.50 1 d PGU A -1
H103 H 1.2929 0.6377 0.1268 0.078 Uiso 0.50 1 calc PR A -1
C104 C 1.3029(3) 0.5428(14) 0.2230(7) 0.0649(13) Uani 0.50 1 d PGU A -1
H104 H 1.3316 0.5339 0.2460 0.078 Uiso 0.50 1 calc PR A -1
C105 C 1.2838(2) 0.4927(10) 0.2599(5) 0.0649(12) Uani 0.50 1 d PGU A -1
C106 C 1.30566(14) 0.4242(10) 0.3351(5) 0.0652(13) Uani 0.50 1 d PGU A -1
C107 C 1.34761(14) 0.3950(14) 0.3768(6) 0.0655(13) Uani 0.50 1 d PGU A -1
H107 H 1.3644 0.4245 0.3585 0.079 Uiso 0.50 1 calc PR A -1
C108 C 1.36495(15) 0.3231(16) 0.4447(6) 0.0656(14) Uani 0.50 1 d PGU A -1
H108 H 1.3931 0.2999 0.4718 0.079 Uiso 0.50 1 calc PR A -1
C109 C 1.3398(2) 0.2858(14) 0.4721(5) 0.0656(14) Uani 0.50 1 d PGU A -1
H109 H 1.3510 0.2397 0.5190 0.079 Uiso 0.50 1 calc PR A -1
C110 C 1.29834(18) 0.3170(10) 0.4297(4) 0.0654(13) Uani 0.50 1 d PGU A -1
H110 H 1.2816 0.2907 0.4487 0.078 Uiso 0.50 1 calc PR A -1
N2 N 1.28073(12) 0.3837(8) 0.3622(3) 0.0652(12) Uani 0.50 1 d PGU A -1
N3 N 1.2190(2) 0.6065(6) 0.3445(4) 0.0655(12) Uani 0.50 1 d PGU A -1
C111 C 1.2322(3) 0.7362(5) 0.3365(6) 0.0659(13) Uani 0.50 1 d PGU A -1
H111 H 1.2434 0.7441 0.3056 0.079 Uiso 0.50 1 calc PR A -1
C112 C 1.2296(4) 0.8557(7) 0.3719(8) 0.0662(13) Uani 0.50 1 d PGU A -1
H112 H 1.2391 0.9430 0.3654 0.079 Uiso 0.50 1 calc PR A -1
C113 C 1.2131(4) 0.8462(10) 0.4167(8) 0.0662(14) Uani 0.50 1 d PGU A -1
H113 H 1.2108 0.9273 0.4405 0.079 Uiso 0.50 1 calc PR A -1
C114 C 1.1998(4) 0.7162(11) 0.4268(6) 0.0658(13) Uani 0.50 1 d PGU A -1
H114 H 1.1882 0.7085 0.4571 0.079 Uiso 0.50 1 calc PR A -1
C115 C 1.2038(3) 0.5968(9) 0.3913(4) 0.0653(12) Uani 0.50 1 d PGU A -1
C116 C 1.1941(3) 0.4509(10) 0.4028(4) 0.0650(12) Uani 0.50 1 d PGU A -1
C117 C 1.1824(3) 0.4129(14) 0.4543(5) 0.0652(12) Uani 0.50 1 d PGU A -1
H117 H 1.1783 0.4836 0.4815 0.078 Uiso 0.50 1 calc PR A -1
C118 C 1.1769(4) 0.2729(15) 0.4658(6) 0.0653(13) Uani 0.50 1 d PGU A -1
H118 H 1.1697 0.2476 0.5012 0.078 Uiso 0.50 1 calc PR A -1
C119 C 1.1823(4) 0.1706(12) 0.4240(6) 0.0652(13) Uani 0.50 1 d PGU A -1
H119 H 1.1782 0.0746 0.4297 0.078 Uiso 0.50 1 calc PR A -1
C120 C 1.1939(3) 0.2118(9) 0.3735(5) 0.0652(12) Uani 0.50 1 d PGU A -1
H120 H 1.1975 0.1417 0.3453 0.078 Uiso 0.50 1 calc PR A -1
N4 N 1.2002(2) 0.3488(8) 0.3630(3) 0.0649(12) Uani 0.50 1 d PGU A -1
N5 N 1.15608(13) 0.4367(8) 0.2024(3) 0.0643(12) Uani 0.50 1 d PGU A -1
C121 C 1.12893(16) 0.5420(10) 0.1897(4) 0.0644(13) Uani 0.50 1 d PGU A -1
H121 H 1.1377 0.6198 0.2228 0.077 Uiso 0.50 1 calc PR A -1
C122 C 1.08886(17) 0.5376(14) 0.1294(5) 0.0645(14) Uani 0.50 1 d PGU A -1
H122 H 1.0715 0.6142 0.1223 0.077 Uiso 0.50 1 calc PR A -1
C123 C 1.07334(17) 0.4291(16) 0.0802(5) 0.0646(14) Uani 0.50 1 d PGU A -1
H123 H 1.0457 0.4256 0.0403 0.078 Uiso 0.50 1 calc PR A -1
C124 C 1.1003(2) 0.3265(14) 0.0925(4) 0.0647(14) Uani 0.50 1 d PGU A -1
H124 H 1.0911 0.2501 0.0585 0.078 Uiso 0.50 1 calc PR A -1
C125 C 1.14079(18) 0.3257(10) 0.1519(3) 0.0647(13) Uani 0.50 1 d PGU A -1
C126 C 1.1713(2) 0.2155(8) 0.1701(4) 0.0650(13) Uani 0.50 1 d PGU A -1
N6 N 1.2089(2) 0.2346(6) 0.2316(4) 0.0649(13) Uani 0.50 1 d PGU A -1
N7 N 1.2311(3) 0.1164(6) 0.2388(6) 0.0654(14) Uani 0.50 1 d PGU A -1
N8 N 1.2067(4) 0.0313(8) 0.1825(7) 0.0656(14) Uani 0.50 1 d PGU A -1
N9 N 1.1685(4) 0.0899(10) 0.1376(6) 0.0655(14) Uani 0.50 1 d PGU A -1
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'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 '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
C4 Pt1 C3 91.9(16) . . ?
C4 Pt1 C5 106.4(16) . . ?
C3 Pt1 C5 161.7(14) . . ?
C4 Pt1 Pt3 157.5(12) . . ?
C3 Pt1 Pt3 110.6(10) . . ?
C5 Pt1 Pt3 51.1(10) . . ?
C4 Pt1 Pt2 142.4(12) . . ?
C3 Pt1 Pt2 50.6(10) . . ?
C5 Pt1 Pt2 111.1(10) . . ?
Pt3 Pt1 Pt2 60.07(6) . . ?
C4 Pt1 Pt6 93.4(3) . 6 ?
C3 Pt1 Pt6 104.90(8) . 6 ?
C5 Pt1 Pt6 74.61(4) . 6 ?
Pt3 Pt1 Pt6 81.14(4) . 6 ?
Pt2 Pt1 Pt6 96.38(4) . 6 ?
C4 Pt1 Pt6 93.4(3) . . ?
C3 Pt1 Pt6 104.90(8) . . ?
C5 Pt1 Pt6 74.61(4) . . ?
Pt3 Pt1 Pt6 81.14(4) . . ?
Pt2 Pt1 Pt6 96.38(4) . . ?
Pt6 Pt1 Pt6 149.16(7) 6 . ?
C6 Pt2 C1 98.2(18) . . ?
C6 Pt2 C3 102.9(17) . . ?
C1 Pt2 C3 158.9(14) . . ?
C6 Pt2 Pt1 151.7(14) . . ?
C1 Pt2 Pt1 110.1(11) . . ?
C3 Pt2 Pt1 48.8(9) . . ?
C6 Pt2 Pt3 148.4(15) . . ?
C1 Pt2 Pt3 50.3(11) . . ?
C3 Pt2 Pt3 108.7(9) . . ?
Pt1 Pt2 Pt3 59.88(6) . . ?
C6 Pt2 Pt4 96.6(3) . . ?
C1 Pt2 Pt4 102.43(17) . . ?
C3 Pt2 Pt4 75.30(7) . . ?
Pt1 Pt2 Pt4 77.76(3) . . ?
Pt3 Pt2 Pt4 91.41(4) . . ?
C6 Pt2 Pt4 96.6(3) . 6 ?
C1 Pt2 Pt4 102.43(17) . 6 ?
C3 Pt2 Pt4 75.30(7) . 6 ?
Pt1 Pt2 Pt4 77.76(3) . 6 ?
Pt3 Pt2 Pt4 91.41(4) . 6 ?
Pt4 Pt2 Pt4 149.79(6) . 6 ?
C2 Pt3 C1 99.4(19) . . ?
C2 Pt3 C5 99.1(19) . . ?
C1 Pt3 C5 161.5(15) . . ?
C2 Pt3 Pt1 150.4(16) . . ?
C1 Pt3 Pt1 110.2(10) . . ?
C5 Pt3 Pt1 51.3(10) . . ?
C2 Pt3 Pt2 149.5(16) . . ?
C1 Pt3 Pt2 50.1(10) . . ?
C5 Pt3 Pt2 111.4(10) . . ?
Pt1 Pt3 Pt2 60.05(6) . . ?
C2 Pt3 Pt5 92.4(3) . 6 ?
C1 Pt3 Pt5 79.07(4) . 6 ?
C5 Pt3 Pt5 100.17(8) . 6 ?
Pt1 Pt3 Pt5 93.18(4) . 6 ?
Pt2 Pt3 Pt5 82.55(4) . 6 ?
C2 Pt3 Pt5 92.4(3) . . ?
C1 Pt3 Pt5 79.07(4) . . ?
C5 Pt3 Pt5 100.17(8) . . ?
Pt1 Pt3 Pt5 93.18(4) . . ?
Pt2 Pt3 Pt5 82.55(4) . . ?
Pt5 Pt3 Pt5 158.10(8) 6 . ?
C11 Pt4 C7 104.6(13) . . ?
C11 Pt4 C10 97.5(12) . . ?
C7 Pt4 C10 157.5(10) . . ?
C11 Pt4 Pt5 153.3(10) . . ?
C7 Pt4 Pt5 48.9(7) . . ?
C10 Pt4 Pt5 108.8(7) . . ?
C11 Pt4 Pt6 146.1(10) . . ?
C7 Pt4 Pt6 109.0(7) . . ?
C10 Pt4 Pt6 48.7(7) . . ?
Pt5 Pt4 Pt6 60.11(4) . . ?
C11 Pt4 Pt4 94.0(10) . 6_565 ?
C7 Pt4 Pt4 90.8(8) . 6_565 ?
C10 Pt4 Pt4 91.7(8) . 6_565 ?
Pt5 Pt4 Pt4 90.03(4) . 6_565 ?
Pt6 Pt4 Pt4 90.14(4) . 6_565 ?
C11 Pt4 Pt2 88.2(10) . . ?
C7 Pt4 Pt2 74.2(8) . . ?
C10 Pt4 Pt2 102.8(8) . . ?
Pt5 Pt4 Pt2 81.53(5) . . ?
Pt6 Pt4 Pt2 96.38(5) . . ?
Pt4 Pt4 Pt2 164.89(3) 6_565 . ?
C8 Pt5 C7 101.8(14) . . ?
C8 Pt5 C9 100.2(14) . . ?
C7 Pt5 C9 157.5(10) . . ?
C8 Pt5 Pt4 151.3(12) . . ?
C7 Pt5 Pt4 49.6(7) . . ?
C9 Pt5 Pt4 108.2(8) . . ?
C8 Pt5 Pt6 148.5(12) . . ?
C7 Pt5 Pt6 109.5(7) . . ?
C9 Pt5 Pt6 48.4(8) . . ?
Pt4 Pt5 Pt6 59.95(4) . . ?
C8 Pt5 Pt5 93.1(10) . 6_565 ?
C7 Pt5 Pt5 90.8(8) . 6_565 ?
C9 Pt5 Pt5 92.9(8) . 6_565 ?
Pt4 Pt5 Pt5 89.96(4) . 6_565 ?
Pt6 Pt5 Pt5 90.11(4) . 6_565 ?
C8 Pt5 Pt3 89.7(11) . . ?
C7 Pt5 Pt3 99.0(8) . . ?
C9 Pt5 Pt3 76.1(8) . . ?
Pt4 Pt5 Pt3 92.71(5) . . ?
Pt6 Pt5 Pt3 82.07(5) . . ?
Pt5 Pt5 Pt3 169.05(4) 6_565 . ?
C12 Pt6 C9 99.0(15) . . ?
C12 Pt6 C10 101.1(15) . . ?
C9 Pt6 C10 159.3(11) . . ?
C12 Pt6 Pt4 151.0(13) . . ?
C9 Pt6 Pt4 109.9(8) . . ?
C10 Pt6 Pt4 49.9(7) . . ?
C12 Pt6 Pt5 149.0(13) . . ?
C9 Pt6 Pt5 50.0(8) . . ?
C10 Pt6 Pt5 109.8(7) . . ?
Pt4 Pt6 Pt5 59.94(4) . . ?
C12 Pt6 Pt6 91.1(12) . 6_565 ?
C9 Pt6 Pt6 92.9(8) . 6_565 ?
C10 Pt6 Pt6 91.6(8) . 6_565 ?
Pt4 Pt6 Pt6 89.86(4) . 6_565 ?
Pt5 Pt6 Pt6 89.89(4) . 6_565 ?
C12 Pt6 Pt1 95.2(12) . . ?
C9 Pt6 Pt1 100.0(8) . . ?
C10 Pt6 Pt1 73.4(8) . . ?
Pt4 Pt6 Pt1 77.83(5) . . ?
Pt5 Pt6 Pt1 91.87(5) . . ?
Pt6 Pt6 Pt1 164.58(3) 6_565 . ?
O1 C1 Pt2 141(4) . . ?
O1 C1 Pt3 139(4) . . ?
Pt2 C1 Pt3 79.6(11) . . ?
O2 C2 Pt3 176(5) . . ?
O3 C3 Pt1 141(3) . . ?
O3 C3 Pt2 138(3) . . ?
Pt1 C3 Pt2 80.7(10) . . ?
O4 C4 Pt1 180(4) . . ?
O5 C5 Pt3 142(3) . . ?
O5 C5 Pt1 140(3) . . ?
Pt3 C5 Pt1 77.6(10) . . ?
O6 C6 Pt2 173(4) . . ?
O7 C7 Pt5 137(2) . . ?
O7 C7 Pt4 141(2) . . ?
Pt5 C7 Pt4 81.6(8) . . ?
O8 C8 Pt5 174(3) . . ?
O9 C9 Pt6 137(3) . . ?
O9 C9 Pt5 141(3) . . ?
Pt6 C9 Pt5 81.7(8) . . ?
O10 C10 Pt6 142(2) . . ?
O10 C10 Pt4 137(2) . . ?
Pt6 C10 Pt4 81.4(8) . . ?
O11 C11 Pt4 175(3) . . ?
O12 C12 Pt6 174(4) . . ?
N6 Ru1 N2 93.5 . . ?
N6 Ru1 N3 171.4 . . ?
N2 Ru1 N3 94.0 . . ?
N6 Ru1 N1 88.4 . . ?
N2 Ru1 N1 78.9 . . ?
N3 Ru1 N1 97.2 . . ?
N6 Ru1 N4 96.8 . . ?
N2 Ru1 N4 96.2 . . ?
N3 Ru1 N4 78.2 . . ?
N1 Ru1 N4 173.2 . . ?
N6 Ru1 N5 77.4 . . ?
N2 Ru1 N5 169.7 . . ?
N3 Ru1 N5 95.5 . . ?
N1 Ru1 N5 95.9 . . ?
N4 Ru1 N5 89.6 . . ?
C105 N1 C101 118.6 . . ?
C105 N1 Ru1 115.7 . . ?
C101 N1 Ru1 125.6 . . ?
N1 C101 C102 121.7 . . ?
N1 C101 H101 119.1 . . ?
C102 C101 H101 119.1 . . ?
C101 C102 C103 119.8 . . ?
C101 C102 H102 120.1 . . ?
C103 C102 H102 120.1 . . ?
C104 C103 C102 118.8 . . ?
C104 C103 H103 120.6 . . ?
C102 C103 H103 120.6 . . ?
C103 C104 C105 120.3 . . ?
C103 C104 H104 119.8 . . ?
C105 C104 H104 119.8 . . ?
N1 C105 C104 120.8 . . ?
N1 C105 C106 115.1 . . ?
C104 C105 C106 124.1 . . ?
N2 C106 C107 120.1 . . ?
N2 C106 C105 114.8 . . ?
C107 C106 C105 125.1 . . ?
C108 C107 C106 120.9 . . ?
C108 C107 H107 119.6 . . ?
C106 C107 H107 119.6 . . ?
C107 C108 C109 118.4 . . ?
C107 C108 H108 120.8 . . ?
C109 C108 H108 120.8 . . ?
C110 C109 C108 119.4 . . ?
C110 C109 H109 120.3 . . ?
C108 C109 H109 120.3 . . ?
N2 C110 C109 122.8 . . ?
N2 C110 H110 118.6 . . ?
C109 C110 H110 118.6 . . ?
C110 N2 C106 118.3 . . ?
C110 N2 Ru1 126.2 . . ?
C106 N2 Ru1 115.3 . . ?
C111 N3 C115 117.6 . . ?
C111 N3 Ru1 126.2 . . ?
C115 N3 Ru1 116.2 . . ?
N3 C111 C112 122.7 . . ?
N3 C111 H111 118.7 . . ?
C112 C111 H111 118.7 . . ?
C113 C112 C111 119.5 . . ?
C113 C112 H112 120.3 . . ?
C111 C112 H112 120.3 . . ?
C112 C113 C114 119.7 . . ?
C112 C113 H113 120.2 . . ?
C114 C113 H113 120.2 . . ?
C113 C114 C115 119.1 . . ?
C113 C114 H114 120.5 . . ?
C115 C114 H114 120.5 . . ?
N3 C115 C114 121.5 . . ?
N3 C115 C116 114.3 . . ?
C114 C115 C116 124.2 . . ?
N4 C116 C117 120.0 . . ?
N4 C116 C115 115.2 . . ?
C117 C116 C115 124.7 . . ?
C118 C117 C116 121.0 . . ?
C118 C117 H117 119.5 . . ?
C116 C117 H117 119.5 . . ?
C117 C118 C119 118.5 . . ?
C117 C118 H118 120.7 . . ?
C119 C118 H118 120.7 . . ?
C118 C119 C120 119.0 . . ?
C118 C119 H119 120.5 . . ?
C120 C119 H119 120.5 . . ?
N4 C120 C119 122.9 . . ?
N4 C120 H120 118.5 . . ?
C119 C120 H120 118.5 . . ?
C120 N4 C116 118.5 . . ?
C120 N4 Ru1 125.9 . . ?
C116 N4 Ru1 115.6 . . ?
C121 N5 C125 115.7 . . ?
C121 N5 Ru1 128.2 . . ?
C125 N5 Ru1 116.0 . . ?
N5 C121 C122 121.6 . . ?
N5 C121 H121 119.2 . . ?
C122 C121 H121 119.2 . . ?
C123 C122 C121 123.3 . . ?
C123 C122 H122 118.4 . . ?
C121 C122 H122 118.4 . . ?
C124 C123 C122 114.8 . . ?
C124 C123 H123 122.6 . . ?
C122 C123 H123 122.6 . . ?
C123 C124 C125 124.2 . . ?
C123 C124 H124 117.9 . . ?
C125 C124 H124 117.9 . . ?
N5 C125 C124 120.3 . . ?
N5 C125 C126 112.6 . . ?
C124 C125 C126 127.1 . . ?
N6 C126 N9 111.2 . . ?
N6 C126 C125 117.4 . . ?
N9 C126 C125 131.3 . . ?
C126 N6 N7 106.6 . . ?
C126 N6 Ru1 116.5 . . ?
N7 N6 Ru1 136.9 . . ?
N8 N7 N6 107.1 . . ?
N7 N8 N9 111.2 . . ?
C126 N9 N8 103.9 . . ?
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 C4 1.86(3) . ?
Pt1 C3 2.03(3) . ?
Pt1 C5 2.12(3) . ?
Pt1 Pt3 2.655(2) . ?
Pt1 Pt2 2.660(2) . ?
Pt1 Pt6 3.2361(14) 6 ?
Pt1 Pt6 3.2361(14) . ?
Pt2 C6 1.79(3) . ?
Pt2 C1 2.08(4) . ?
Pt2 C3 2.08(3) . ?
Pt2 Pt3 2.661(2) . ?
Pt2 Pt4 3.2382(13) . ?
Pt2 Pt4 3.2382(13) 6 ?
Pt3 C2 1.86(3) . ?
Pt3 C1 2.08(4) . ?
Pt3 C5 2.12(4) . ?
Pt3 Pt5 3.1826(13) 6 ?
Pt3 Pt5 3.1826(13) . ?
Pt4 C11 1.84(2) . ?
Pt4 C7 2.04(2) . ?
Pt4 C10 2.06(2) . ?
Pt4 Pt5 2.6573(15) . ?
Pt4 Pt6 2.6575(17) . ?
Pt4 Pt4 3.108(3) 6_565 ?
Pt5 C8 1.83(2) . ?
Pt5 C7 2.02(3) . ?
Pt5 C9 2.06(3) . ?
Pt5 Pt6 2.6618(16) . ?
Pt5 Pt5 3.111(3) 6_565 ?
Pt6 C12 1.81(3) . ?
Pt6 C9 2.01(3) . ?
Pt6 C10 2.02(2) . ?
Pt6 Pt6 3.121(3) 6_565 ?
C1 O1 1.160(18) . ?
C2 O2 1.155(18) . ?
C3 O3 1.155(18) . ?
C4 O4 1.138(18) . ?
C5 O5 1.163(18) . ?
C6 O6 1.161(18) . ?
C7 O7 1.166(16) . ?
C8 O8 1.144(17) . ?
C9 O9 1.156(17) . ?
C10 O10 1.159(16) . ?
C11 O11 1.159(17) . ?
C12 O12 1.156(17) . ?
Ru1 N6 2.0399 . ?
Ru1 N2 2.0485 . ?
Ru1 N3 2.0561 . ?
Ru1 N1 2.0570 . ?
Ru1 N4 2.0627 . ?
Ru1 N5 2.0851 . ?
N1 C105 1.3500 . ?
N1 C101 1.3564 . ?
C101 C102 1.3628 . ?
C101 H101 0.9300 . ?
C102 C103 1.3684 . ?
C102 H102 0.9300 . ?
C103 C104 1.3671 . ?
C103 H103 0.9300 . ?
C104 C105 1.3739 . ?
C104 H104 0.9300 . ?
C105 C106 1.4608 . ?
C106 N2 1.3725 . ?
C106 C107 1.3755 . ?
C107 C108 1.3659 . ?
C107 H107 0.9300 . ?
C108 C109 1.3733 . ?
C108 H108 0.9300 . ?
C109 C110 1.3656 . ?
C109 H109 0.9300 . ?
C110 N2 1.3347 . ?
C110 H110 0.9300 . ?
N3 C111 1.3525 . ?
N3 C115 1.3539 . ?
C111 C112 1.3638 . ?
C111 H111 0.9300 . ?
C112 C113 1.3531 . ?
C112 H112 0.9300 . ?
C113 C114 1.3728 . ?
C113 H113 0.9300 . ?
C114 C115 1.3845 . ?
C114 H114 0.9300 . ?
C115 C116 1.4652 . ?
C116 N4 1.3536 . ?
C116 C117 1.3843 . ?
C117 C118 1.3660 . ?
C117 H117 0.9300 . ?
C118 C119 1.3693 . ?
C118 H118 0.9300 . ?
C119 C120 1.3696 . ?
C119 H119 0.9300 . ?
C120 N4 1.3422 . ?
C120 H120 0.9300 . ?
N5 C121 1.3441 . ?
N5 C125 1.3642 . ?
C121 C122 1.3626 . ?
C121 H121 0.9300 . ?
C122 C123 1.3319 . ?
C122 H122 0.9300 . ?
C123 C124 1.3232 . ?
C123 H123 0.9300 . ?
C124 C125 1.3662 . ?
C124 H124 0.9300 . ?
C125 C126 1.4422 . ?
C126 N6 1.3255 . ?
C126 N9 1.3283 . ?
N6 N7 1.3491 . ?
N7 N8 1.3048 . ?
N8 N9 1.3531 . ?
