#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:17:18 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179239 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/59/4315927.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_4315927
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            'C69 H42 N6 O33 Pt15 Ru'
_chemical_formula_weight         4510.51
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           173
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 6c'
_symmetry_space_group_name_H-M   'P 63'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_a                   18.0804(9)
_cell_length_b                   18.0804(9)
_cell_length_c                   16.0241(11)
_cell_measurement_reflns_used    2521
_cell_measurement_temperature    566(2)
_cell_measurement_theta_max      20.915
_cell_measurement_theta_min      2.2525
_cell_volume                     4536.5(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      566(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.1198
_diffrn_reflns_av_sigmaI/netI    0.0875
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            33021
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.30
_exptl_absorpt_coefficient_mu    23.262
_exptl_absorpt_correction_T_max  0.1840
_exptl_absorpt_correction_T_min  0.1184
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            dark-orange
_exptl_crystal_density_diffrn    3.302
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             3952
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.105
_refine_diff_density_min         -1.491
_refine_diff_density_rms         0.210
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.09(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     374
_refine_ls_number_reflns         5346
_refine_ls_number_restraints     191
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.1233
_refine_ls_R_factor_gt           0.0508
_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)+(0.0204P)²+31.6401P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0795
_refine_ls_wR_factor_ref         0.0994
_reflns_number_gt                3009
_reflns_number_total             5346
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic100547j_si_001_3.cif
_cod_data_source_block           p63
_cod_database_code               4315927
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, 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 0.75974(10) 0.35295(13) 0.27559(12) 0.0892(4) Uani 1 1 d U . .
Pt2 Pt 0.76456(8) 0.38884(8) 0.49317(6) 0.0716(4) Uani 1 1 d U . .
Pt3 Pt 0.76429(9) 0.37629(10) 0.68643(6) 0.0589(3) Uani 1 1 d U . .
Pt4 Pt 0.75191(11) 0.33439(14) 0.87431(7) 0.0772(5) Uani 1 1 d U . .
Pt5 Pt 0.74056(7) 0.31477(7) 1.06693(6) 0.0689(3) Uani 1 1 d U . .
C1 C 0.778(2) 0.473(2) 0.280(2) 0.086(8) Uani 1 1 d U . .
C2 C 0.869(2) 0.378(2) 0.283(2) 0.110(11) Uani 1 1 d U . .
C3 C 0.8767(19) 0.458(2) 0.483(2) 0.105(9) Uani 1 1 d U . .
C4 C 0.7308(16) 0.4831(18) 0.4807(18) 0.075(6) Uani 1 1 d U . .
C5 C 0.886(2) 0.432(2) 0.6859(18) 0.086(9) Uani 1 1 d U . .
C6 C 0.730(2) 0.252(2) 0.6826(17) 0.074(7) Uani 1 1 d U . .
C7 C 0.853(2) 0.3419(19) 0.8731(17) 0.072(2) Uani 1 1 d U . .
C8 C 0.6673(19) 0.203(2) 0.8743(18) 0.073(3) Uani 1 1 d U . .
C9 C 0.8302(15) 0.2939(14) 1.0766(19) 0.076(4) Uani 1 1 d U . .
C10 C 0.6371(15) 0.1983(17) 1.075(2) 0.086(3) Uani 1 1 d U . .
O1 O 0.8308(13) 0.5438(13) 0.2827(15) 0.098(7) Uani 1 1 d U . .
O2 O 0.9367(13) 0.3833(13) 0.2959(12) 0.094(4) Uani 1 1 d U . .
O3 O 0.9531(12) 0.5025(12) 0.4793(13) 0.099(4) Uani 1 1 d U . .
O4 O 0.7652(14) 0.5569(12) 0.4691(15) 0.118(7) Uani 1 1 d U . .
O5 O 0.9540(13) 0.4643(14) 0.6866(13) 0.111(7) Uani 1 1 d U . .
O6 O 0.7665(16) 0.2096(15) 0.6759(13) 0.099(7) Uani 1 1 d U . .
O7 O 0.9185(15) 0.3321(15) 0.8682(14) 0.112(5) Uani 1 1 d U . .
O8 O 0.6752(17) 0.1402(16) 0.8743(15) 0.118(8) Uani 1 1 d U . .
O9 O 0.8864(11) 0.2795(12) 1.0857(17) 0.114(5) Uani 1 1 d U . .
O10 O 0.6225(11) 0.1233(12) 1.0815(16) 0.110(4) Uani 1 1 d U . .
Ru1 Ru 0.0000 1.0000 0.3315(2) 0.0496(7) Uani 1 3 d S . .
N1 N -0.0149(14) 0.8945(15) 0.3943(11) 0.059(6) Uani 1 1 d . . .
C11 C 0.0376(15) 0.8973(16) 0.4553(15) 0.073(4) Uani 1 1 d U . .
H11 H 0.0802 0.9497 0.4755 0.088 Uiso 1 1 calc R . .
C12 C 0.0279(14) 0.8201(15) 0.4888(17) 0.074(4) Uani 1 1 d U . .
H12 H 0.0628 0.8215 0.5322 0.088 Uiso 1 1 calc R . .
C13 C -0.0323(15) 0.7454(17) 0.4571(17) 0.074(4) Uani 1 1 d U . .
H13 H -0.0386 0.6941 0.4765 0.088 Uiso 1 1 calc R . .
C14 C -0.0816(17) 0.7465(18) 0.3984(15) 0.071(4) Uani 1 1 d U . .
H14 H -0.1235 0.6942 0.3773 0.085 Uiso 1 1 calc R . .
C15 C -0.0766(18) 0.8178(18) 0.3661(17) 0.069(4) Uani 1 1 d U . .
N2 N 0.0990(14) 0.9959(13) 0.2699(13) 0.058(6) Uani 1 1 d . . .
C16 C 0.1772(19) 1.0475(18) 0.2997(18) 0.081(5) Uani 1 1 d U . .
C17 C 0.2449(18) 1.0402(17) 0.2711(17) 0.082(4) Uani 1 1 d U . .
H17 H 0.2991 1.0789 0.2910 0.098 Uiso 1 1 calc R . .
C18 C 0.2383(19) 0.9820(17) 0.2172(16) 0.082(4) Uani 1 1 d U . .
H18 H 0.2855 0.9770 0.2033 0.098 Uiso 1 1 calc R . .
C19 C 0.1544(18) 0.9255(18) 0.1799(17) 0.082(4) Uani 1 1 d U . .
H19 H 0.1460 0.8852 0.1393 0.098 Uiso 1 1 calc R . .
C20 C 0.0858(19) 0.9371(18) 0.2111(16) 0.081(5) Uani 1 1 d U . .
H20 H 0.0310 0.9030 0.1901 0.097 Uiso 1 1 calc R . .
C21 C 0.992(3) 0.691(3) 0.165(2) 0.149(8) Uani 1 1 d U . .
H21A H 0.9837 0.7213 0.2095 0.223 Uiso 1 1 calc R . .
H21B H 1.0471 0.6956 0.1704 0.223 Uiso 1 1 calc R . .
H21C H 0.9483 0.6322 0.1662 0.223 Uiso 1 1 calc R . .
C22 C 0.988(2) 0.728(2) 0.086(4) 0.148(8) Uani 1 1 d U . .
C23 C 0.995(2) 0.700(2) 0.010(2) 0.150(8) Uani 1 1 d U . .
H23A H 0.9860 0.7322 -0.0326 0.225 Uiso 1 1 calc R . .
H23B H 0.9523 0.6404 0.0042 0.225 Uiso 1 1 calc R . .
H23C H 1.0505 0.7062 0.0033 0.225 Uiso 1 1 calc R . .
O21 O 0.9769(15) 0.7869(16) 0.086(2) 0.168(9) Uani 1 1 d U . .
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'
Ru Ru -1.2594 0.8363 '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
C2 Pt1 C1 99.3(15) . . ?
C2 Pt1 C1 101.8(15) . 3_665 ?
C1 Pt1 C1 158.2(11) . 3_665 ?
C2 Pt1 Pt1 150.7(12) . 3_665 ?
C1 Pt1 Pt1 109.7(9) . 3_665 ?
C1 Pt1 Pt1 49.0(9) 3_665 3_665 ?
C2 Pt1 Pt1 148.9(12) . 2_655 ?
C1 Pt1 Pt1 49.7(9) . 2_655 ?
C1 Pt1 Pt1 108.9(9) 3_665 2_655 ?
Pt1 Pt1 Pt1 60.0 3_665 2_655 ?
C3 Pt2 C4 102.4(12) . 3_665 ?
C3 Pt2 C4 96.4(12) . . ?
C4 Pt2 C4 157.1(13) 3_665 . ?
C3 Pt2 Pt2 152.8(10) . 3_665 ?
C4 Pt2 Pt2 50.5(8) 3_665 3_665 ?
C4 Pt2 Pt2 109.6(7) . 3_665 ?
C3 Pt2 Pt2 146.3(10) . 2_655 ?
C4 Pt2 Pt2 110.2(8) 3_665 2_655 ?
C4 Pt2 Pt2 49.9(7) . 2_655 ?
Pt2 Pt2 Pt2 60.0 3_665 2_655 ?
C3 Pt2 Pt3 96.1(11) . . ?
C4 Pt2 Pt3 91.4(8) 3_665 . ?
C4 Pt2 Pt3 99.5(8) . . ?
Pt2 Pt2 Pt3 87.59(4) 3_665 . ?
Pt2 Pt2 Pt3 91.72(4) 2_655 . ?
C5 Pt3 C6 100.5(15) . 2_655 ?
C5 Pt3 C6 102.4(15) . . ?
C6 Pt3 C6 156.8(13) 2_655 . ?
C5 Pt3 Pt3 150.9(11) . 3_665 ?
C6 Pt3 Pt3 108.6(9) 2_655 3_665 ?
C6 Pt3 Pt3 48.5(9) . 3_665 ?
C5 Pt3 Pt3 149.1(11) . 2_655 ?
C6 Pt3 Pt3 48.6(9) 2_655 2_655 ?
C6 Pt3 Pt3 108.5(9) . 2_655 ?
Pt3 Pt3 Pt3 60.0 3_665 2_655 ?
C5 Pt3 Pt4 93.2(9) . . ?
C6 Pt3 Pt4 103.3(8) 2_655 . ?
C6 Pt3 Pt4 79.1(8) . . ?
Pt3 Pt3 Pt4 81.47(4) 3_665 . ?
Pt3 Pt3 Pt4 93.71(4) 2_655 . ?
C5 Pt3 Pt2 89.9(9) . . ?
C6 Pt3 Pt2 84.1(8) 2_655 . ?
C6 Pt3 Pt2 92.3(8) . . ?
Pt3 Pt3 Pt2 91.89(4) 3_665 . ?
Pt3 Pt3 Pt2 87.75(4) 2_655 . ?
Pt4 Pt3 Pt2 171.30(6) . . ?
C7 Pt4 C8 96.2(13) . 2_655 ?
C7 Pt4 C8 103.3(13) . . ?
C8 Pt4 C8 160.4(12) 2_655 . ?
C7 Pt4 Pt4 153.2(10) . 3_665 ?
C8 Pt4 Pt4 110.6(9) 2_655 3_665 ?
C8 Pt4 Pt4 49.9(8) . 3_665 ?
C7 Pt4 Pt4 146.8(10) . 2_655 ?
C8 Pt4 Pt4 50.6(9) 2_655 2_655 ?
C8 Pt4 Pt4 109.9(8) . 2_655 ?
Pt4 Pt4 Pt4 60.0 3_665 2_655 ?
C7 Pt4 Pt3 91.4(9) . . ?
C8 Pt4 Pt3 77.4(8) 2_655 . ?
C8 Pt4 Pt3 101.6(8) . . ?
Pt4 Pt4 Pt3 93.73(4) 3_665 . ?
Pt4 Pt4 Pt3 81.49(4) 2_655 . ?
C7 Pt4 Pt5 91.5(9) . . ?
C8 Pt4 Pt5 95.5(8) 2_655 . ?
C8 Pt4 Pt5 84.3(8) . . ?
Pt4 Pt4 Pt5 86.67(4) 3_665 . ?
Pt4 Pt4 Pt5 92.34(4) 2_655 . ?
Pt3 Pt4 Pt5 172.57(8) . . ?
C9 Pt5 C10 100.3(10) . 2_655 ?
C9 Pt5 C10 103.5(10) . . ?
C10 Pt5 C10 154.3(12) 2_655 . ?
C9 Pt5 Pt5 150.3(7) . 3_665 ?
C10 Pt5 Pt5 108.5(7) 2_655 3_665 ?
C10 Pt5 Pt5 46.9(8) . 3_665 ?
C9 Pt5 Pt5 149.0(7) . 2_655 ?
C10 Pt5 Pt5 48.7(7) 2_655 2_655 ?
C10 Pt5 Pt5 106.7(8) . 2_655 ?
Pt5 Pt5 Pt5 60.0 3_665 2_655 ?
C9 Pt5 Pt4 95.3(10) . . ?
C10 Pt5 Pt4 88.0(10) 2_655 . ?
C10 Pt5 Pt4 99.0(10) . . ?
Pt5 Pt5 Pt4 92.34(4) 3_665 . ?
Pt5 Pt5 Pt4 86.67(5) 2_655 . ?
O1 C1 Pt1 142(3) . . ?
O1 C1 Pt1 136(3) . 2_655 ?
Pt1 C1 Pt1 81.3(11) . 2_655 ?
O2 C2 Pt1 170(4) . . ?
O3 C3 Pt2 176(3) . . ?
O4 C4 Pt2 143(2) . 2_655 ?
O4 C4 Pt2 138(2) . . ?
Pt2 C4 Pt2 79.6(10) 2_655 . ?
O5 C5 Pt3 178(3) . . ?
O6 C6 Pt3 140(3) . 3_665 ?
O6 C6 Pt3 137(3) . . ?
Pt3 C6 Pt3 82.9(12) 3_665 . ?
O7 C7 Pt4 169(3) . . ?
O8 C8 Pt4 146(3) . 3_665 ?
O8 C8 Pt4 135(3) . . ?
Pt4 C8 Pt4 79.6(12) 3_665 . ?
O9 C9 Pt5 178(3) . . ?
O10 C10 Pt5 139(2) . 3_665 ?
O10 C10 Pt5 136(2) . . ?
Pt5 C10 Pt5 84.4(11) 3_665 . ?
N1 Ru1 N1 98.0(7) 2_675 3_465 ?
N1 Ru1 N1 98.0(7) 2_675 . ?
N1 Ru1 N1 98.0(7) 3_465 . ?
N1 Ru1 N2 175.1(10) 2_675 3_465 ?
N1 Ru1 N2 85.1(8) 3_465 3_465 ?
N1 Ru1 N2 77.8(9) . 3_465 ?
N1 Ru1 N2 77.8(9) 2_675 . ?
N1 Ru1 N2 175.1(10) 3_465 . ?
N1 Ru1 N2 85.1(8) . . ?
N2 Ru1 N2 99.3(8) 3_465 . ?
N1 Ru1 N2 85.1(8) 2_675 2_675 ?
N1 Ru1 N2 77.8(9) 3_465 2_675 ?
N1 Ru1 N2 175.1(10) . 2_675 ?
N2 Ru1 N2 99.3(8) 3_465 2_675 ?
N2 Ru1 N2 99.3(8) . 2_675 ?
C11 N1 C15 119(2) . . ?
C11 N1 Ru1 123.9(19) . . ?
C15 N1 Ru1 116.5(17) . . ?
N1 C11 C12 120(2) . . ?
N1 C11 H11 120.1 . . ?
C12 C11 H11 120.1 . . ?
C13 C12 C11 119(3) . . ?
C13 C12 H12 120.5 . . ?
C11 C12 H12 120.5 . . ?
C14 C13 C12 118(3) . . ?
C14 C13 H13 120.8 . . ?
C12 C13 H13 120.8 . . ?
C13 C14 C15 125(3) . . ?
C13 C14 H14 117.6 . . ?
C15 C14 H14 117.6 . . ?
C14 C15 N1 119(2) . . ?
C14 C15 C16 127(3) . 3_465 ?
N1 C15 C16 114(2) . 3_465 ?
C16 N2 C20 121(2) . . ?
C16 N2 Ru1 115.8(17) . . ?
C20 N2 Ru1 123.0(19) . . ?
N2 C16 C17 120(3) . . ?
N2 C16 C15 115(3) . 2_675 ?
C17 C16 C15 125(3) . 2_675 ?
C18 C17 C16 124(3) . . ?
C18 C17 H17 117.8 . . ?
C16 C17 H17 117.8 . . ?
C17 C18 C19 118(3) . . ?
C17 C18 H18 120.9 . . ?
C19 C18 H18 120.9 . . ?
C20 C19 C18 115(3) . . ?
C20 C19 H19 122.6 . . ?
C18 C19 H19 122.6 . . ?
N2 C20 C19 122(3) . . ?
N2 C20 H20 119.0 . . ?
C19 C20 H20 119.0 . . ?
C22 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C22 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O21 C22 C23 116(5) . . ?
O21 C22 C21 119(5) . . ?
C23 C22 C21 125(4) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
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 C2 1.80(3) . ?
Pt1 C1 2.03(3) . ?
Pt1 C1 2.05(3) 3_665 ?
Pt1 Pt1 2.661(3) 3_665 ?
Pt1 Pt1 2.661(3) 2_655 ?
Pt2 C3 1.78(3) . ?
Pt2 C4 2.07(3) 3_665 ?
Pt2 C4 2.09(3) . ?
Pt2 Pt2 2.663(2) 3_665 ?
Pt2 Pt2 2.663(2) 2_655 ?
Pt2 Pt3 3.1049(14) . ?
Pt3 C5 1.91(3) . ?
Pt3 C6 2.00(3) 2_655 ?
Pt3 C6 2.01(3) . ?
Pt3 Pt3 2.654(2) 3_665 ?
Pt3 Pt3 2.654(2) 2_655 ?
Pt3 Pt4 3.0852(14) . ?
Pt4 C7 1.76(3) . ?
Pt4 C8 2.06(3) 2_655 ?
Pt4 C8 2.08(3) . ?
Pt4 Pt4 2.653(3) 3_665 ?
Pt4 Pt4 2.653(3) 2_655 ?
Pt4 Pt5 3.1018(17) . ?
Pt5 C9 1.85(2) . ?
Pt5 C10 1.95(3) 2_655 ?
Pt5 C10 2.00(3) . ?
Pt5 Pt5 2.6529(18) 3_665 ?
Pt5 Pt5 2.6529(18) 2_655 ?
C1 O1 1.15(3) . ?
C1 Pt1 2.05(3) 2_655 ?
C2 O2 1.19(3) . ?
C3 O3 1.20(3) . ?
C4 O4 1.17(3) . ?
C4 Pt2 2.07(3) 2_655 ?
C5 O5 1.06(3) . ?
C6 O6 1.25(3) . ?
C6 Pt3 2.00(3) 3_665 ?
C7 O7 1.29(3) . ?
C8 O8 1.22(3) . ?
C8 Pt4 2.06(3) 3_665 ?
C9 O9 1.18(2) . ?
C10 O10 1.25(3) . ?
C10 Pt5 1.95(3) 3_665 ?
Ru1 N1 2.05(2) 2_675 ?
Ru1 N1 2.05(2) 3_465 ?
Ru1 N1 2.05(2) . ?
Ru1 N2 2.078(18) 3_465 ?
Ru1 N2 2.078(18) . ?
Ru1 N2 2.078(18) 2_675 ?
N1 C11 1.35(3) . ?
N1 C15 1.35(3) . ?
C11 C12 1.42(3) . ?
C11 H11 0.9300 . ?
C12 C13 1.34(3) . ?
C12 H12 0.9300 . ?
C13 C14 1.30(3) . ?
C13 H13 0.9300 . ?
C14 C15 1.35(3) . ?
C14 H14 0.9300 . ?
C15 C16 1.47(3) 3_465 ?
N2 C16 1.33(3) . ?
N2 C20 1.35(3) . ?
C16 C17 1.37(3) . ?
C16 C15 1.47(3) 2_675 ?
C17 C18 1.32(3) . ?
C17 H17 0.9300 . ?
C18 C19 1.47(4) . ?
C18 H18 0.9300 . ?
C19 C20 1.45(3) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 C22 1.44(5) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 O21 1.18(4) . ?
C22 C23 1.35(5) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
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
C3 Pt2 Pt3 C5 -10.4(15) . . . . ?
C4 Pt2 Pt3 C5 92.2(13) 3_665 . . . ?
C4 Pt2 Pt3 C5 -108.0(13) . . . . ?
Pt2 Pt2 Pt3 C5 142.6(11) 3_665 . . . ?
Pt2 Pt2 Pt3 C5 -157.5(11) 2_655 . . . ?
C3 Pt2 Pt3 C6 90.2(13) . . . 2_655 ?
C4 Pt2 Pt3 C6 -167.2(12) 3_665 . . 2_655 ?
C4 Pt2 Pt3 C6 -7.4(13) . . . 2_655 ?
Pt2 Pt2 Pt3 C6 -116.9(9) 3_665 . . 2_655 ?
Pt2 Pt2 Pt3 C6 -57.0(9) 2_655 . . 2_655 ?
C3 Pt2 Pt3 C6 -112.8(13) . . . . ?
C4 Pt2 Pt3 C6 -10.1(13) 3_665 . . . ?
C4 Pt2 Pt3 C6 149.6(11) . . . . ?
Pt2 Pt2 Pt3 C6 40.2(9) 3_665 . . . ?
Pt2 Pt2 Pt3 C6 100.1(9) 2_655 . . . ?
C3 Pt2 Pt3 Pt3 -161.4(10) . . . 3_665 ?
C4 Pt2 Pt3 Pt3 -58.7(8) 3_665 . . 3_665 ?
C4 Pt2 Pt3 Pt3 101.1(7) . . . 3_665 ?
Pt2 Pt2 Pt3 Pt3 -8.38(9) 3_665 . . 3_665 ?
Pt2 Pt2 Pt3 Pt3 51.50(9) 2_655 . . 3_665 ?
C3 Pt2 Pt3 Pt3 138.8(10) . . . 2_655 ?
C4 Pt2 Pt3 Pt3 -118.6(8) 3_665 . . 2_655 ?
C4 Pt2 Pt3 Pt3 41.2(7) . . . 2_655 ?
Pt2 Pt2 Pt3 Pt3 -68.25(8) 3_665 . . 2_655 ?
Pt2 Pt2 Pt3 Pt3 -8.37(9) 2_655 . . 2_655 ?
C3 Pt2 Pt3 Pt4 -121.3(11) . . . . ?
C4 Pt2 Pt3 Pt4 -18.7(9) 3_665 . . . ?
C4 Pt2 Pt3 Pt4 141.1(9) . . . . ?
Pt2 Pt2 Pt3 Pt4 31.7(5) 3_665 . . . ?
Pt2 Pt2 Pt3 Pt4 91.5(5) 2_655 . . . ?
C5 Pt3 Pt4 C7 -22.7(15) . . . . ?
C6 Pt3 Pt4 C7 -124.3(14) 2_655 . . . ?
C6 Pt3 Pt4 C7 79.3(13) . . . . ?
Pt3 Pt3 Pt4 C7 128.6(10) 3_665 . . . ?
Pt3 Pt3 Pt4 C7 -172.5(10) 2_655 . . . ?
Pt2 Pt3 Pt4 C7 88.0(10) . . . . ?
C5 Pt3 Pt4 C8 73.4(14) . . . 2_655 ?
C6 Pt3 Pt4 C8 -28.2(13) 2_655 . . 2_655 ?
C6 Pt3 Pt4 C8 175.4(12) . . . 2_655 ?
Pt3 Pt3 Pt4 C8 -135.4(9) 3_665 . . 2_655 ?
Pt3 Pt3 Pt4 C8 -76.4(9) 2_655 . . 2_655 ?
Pt2 Pt3 Pt4 C8 -175.9(11) . . . 2_655 ?
C5 Pt3 Pt4 C8 -126.6(14) . . . . ?
C6 Pt3 Pt4 C8 131.8(12) 2_655 . . . ?
C6 Pt3 Pt4 C8 -24.6(12) . . . . ?
Pt3 Pt3 Pt4 C8 24.7(9) 3_665 . . . ?
Pt3 Pt3 Pt4 C8 83.6(9) 2_655 . . . ?
Pt2 Pt3 Pt4 C8 -15.9(10) . . . . ?
C5 Pt3 Pt4 Pt4 -176.4(11) . . . 3_665 ?
C6 Pt3 Pt4 Pt4 82.1(9) 2_655 . . 3_665 ?
C6 Pt3 Pt4 Pt4 -74.4(9) . . . 3_665 ?
Pt3 Pt3 Pt4 Pt4 -25.11(7) 3_665 . . 3_665 ?
Pt3 Pt3 Pt4 Pt4 33.79(8) 2_655 . . 3_665 ?
Pt2 Pt3 Pt4 Pt4 -65.7(5) . . . 3_665 ?
C5 Pt3 Pt4 Pt4 124.7(11) . . . 2_655 ?
C6 Pt3 Pt4 Pt4 23.2(9) 2_655 . . 2_655 ?
C6 Pt3 Pt4 Pt4 -133.3(9) . . . 2_655 ?
Pt3 Pt3 Pt4 Pt4 -84.02(7) 3_665 . . 2_655 ?
Pt3 Pt3 Pt4 Pt4 -25.11(7) 2_655 . . 2_655 ?
Pt2 Pt3 Pt4 Pt4 -124.6(5) . . . 2_655 ?
C5 Pt3 Pt4 Pt5 90.8(12) . . . . ?
C6 Pt3 Pt4 Pt5 -10.8(11) 2_655 . . . ?
C6 Pt3 Pt4 Pt5 -167.2(11) . . . . ?
Pt3 Pt3 Pt4 Pt5 -118.0(6) 3_665 . . . ?
Pt3 Pt3 Pt4 Pt5 -59.1(6) 2_655 . . . ?
Pt2 Pt3 Pt4 Pt5 -158.5(4) . . . . ?
C7 Pt4 Pt5 C9 -13.4(12) . . . . ?
C8 Pt4 Pt5 C9 -109.9(12) 2_655 . . . ?
C8 Pt4 Pt5 C9 89.8(11) . . . . ?
Pt4 Pt4 Pt5 C9 139.8(7) 3_665 . . . ?
Pt4 Pt4 Pt5 C9 -160.5(7) 2_655 . . . ?
Pt3 Pt4 Pt5 C9 -126.9(9) . . . . ?
C7 Pt4 Pt5 C10 86.8(12) . . . 2_655 ?
C8 Pt4 Pt5 C10 -9.7(12) 2_655 . . 2_655 ?
C8 Pt4 Pt5 C10 -170.0(11) . . . 2_655 ?
Pt4 Pt4 Pt5 C10 -120.0(7) 3_665 . . 2_655 ?
Pt4 Pt4 Pt5 C10 -60.3(7) 2_655 . . 2_655 ?
Pt3 Pt4 Pt5 C10 -26.7(10) . . . 2_655 ?
C7 Pt4 Pt5 C10 -118.1(12) . . . . ?
C8 Pt4 Pt5 C10 145.5(12) 2_655 . . . ?
C8 Pt4 Pt5 C10 -14.9(12) . . . . ?
Pt4 Pt4 Pt5 C10 35.1(8) 3_665 . . . ?
Pt4 Pt4 Pt5 C10 94.9(8) 2_655 . . . ?
Pt3 Pt4 Pt5 C10 128.5(9) . . . . ?
C7 Pt4 Pt5 Pt5 -164.8(10) . . . 3_665 ?
C8 Pt4 Pt5 Pt5 98.8(9) 2_655 . . 3_665 ?
C8 Pt4 Pt5 Pt5 -61.5(9) . . . 3_665 ?
Pt4 Pt4 Pt5 Pt5 -11.53(10) 3_665 . . 3_665 ?
Pt4 Pt4 Pt5 Pt5 48.23(10) 2_655 . . 3_665 ?
Pt3 Pt4 Pt5 Pt5 81.8(6) . . . 3_665 ?
C7 Pt4 Pt5 Pt5 135.5(10) . . . 2_655 ?
C8 Pt4 Pt5 Pt5 39.1(9) 2_655 . . 2_655 ?
C8 Pt4 Pt5 Pt5 -121.3(9) . . . 2_655 ?
Pt4 Pt4 Pt5 Pt5 -71.29(9) 3_665 . . 2_655 ?
Pt4 Pt4 Pt5 Pt5 -11.53(10) 2_655 . . 2_655 ?
Pt3 Pt4 Pt5 Pt5 22.0(6) . . . 2_655 ?
C2 Pt1 C1 O1 4(5) . . . . ?
C1 Pt1 C1 O1 169(2) 3_665 . . . ?
Pt1 Pt1 C1 O1 179(4) 3_665 . . . ?
Pt1 Pt1 C1 O1 -178(5) 2_655 . . . ?
C2 Pt1 C1 Pt1 -177.7(14) . . . 2_655 ?
C1 Pt1 C1 Pt1 -13(6) 3_665 . . 2_655 ?
Pt1 Pt1 C1 Pt1 -2.6(11) 3_665 . . 2_655 ?
C1 Pt1 C2 O2 138(17) . . . . ?
C1 Pt1 C2 O2 -36(17) 3_665 . . . ?
Pt1 Pt1 C2 O2 -32(19) 3_665 . . . ?
Pt1 Pt1 C2 O2 135(16) 2_655 . . . ?
C4 Pt2 C3 O3 -58(44) 3_665 . . . ?
C4 Pt2 C3 O3 135(43) . . . . ?
Pt2 Pt2 C3 O3 -62(45) 3_665 . . . ?
Pt2 Pt2 C3 O3 137(42) 2_655 . . . ?
Pt3 Pt2 C3 O3 35(44) . . . . ?
C3 Pt2 C4 O4 1(4) . . . . ?
C4 Pt2 C4 O4 -144(2) 3_665 . . . ?
Pt2 Pt2 C4 O4 -171(4) 3_665 . . . ?
Pt2 Pt2 C4 O4 -177(4) 2_655 . . . ?
Pt3 Pt2 C4 O4 99(4) . . . . ?
C3 Pt2 C4 Pt2 178.5(12) . . . 2_655 ?
C4 Pt2 C4 Pt2 33(4) 3_665 . . 2_655 ?
Pt2 Pt2 C4 Pt2 6.6(10) 3_665 . . 2_655 ?
Pt3 Pt2 C4 Pt2 -84.2(7) . . . 2_655 ?
C6 Pt3 C5 O5 27(95) 2_655 . . . ?
C6 Pt3 C5 O5 -157(94) . . . . ?
Pt3 Pt3 C5 O5 -156(93) 3_665 . . . ?
Pt3 Pt3 C5 O5 25(96) 2_655 . . . ?
Pt4 Pt3 C5 O5 -77(95) . . . . ?
Pt2 Pt3 C5 O5 111(95) . . . . ?
C5 Pt3 C6 O6 -5(4) . . . . ?
C6 Pt3 C6 O6 166.0(17) 2_655 . . . ?
Pt3 Pt3 C6 O6 176(4) 3_665 . . . ?
Pt3 Pt3 C6 O6 174(3) 2_655 . . . ?
Pt4 Pt3 C6 O6 -96(3) . . . . ?
Pt2 Pt3 C6 O6 86(3) . . . . ?
C5 Pt3 C6 Pt3 179.1(10) . . . 3_665 ?
C6 Pt3 C6 Pt3 -10(5) 2_655 . . 3_665 ?
Pt3 Pt3 C6 Pt3 -2.2(10) 2_655 . . 3_665 ?
Pt4 Pt3 C6 Pt3 88.2(7) . . . 3_665 ?
Pt2 Pt3 C6 Pt3 -90.5(7) . . . 3_665 ?
C8 Pt4 C7 O7 -165(12) 2_655 . . . ?
C8 Pt4 C7 O7 15(12) . . . . ?
Pt4 Pt4 C7 O7 14(13) 3_665 . . . ?
Pt4 Pt4 C7 O7 -164(11) 2_655 . . . ?
Pt3 Pt4 C7 O7 -87(12) . . . . ?
Pt5 Pt4 C7 O7 99(12) . . . . ?
C7 Pt4 C8 O8 1(4) . . . . ?
C8 Pt4 C8 O8 -180(2) 2_655 . . . ?
Pt4 Pt4 C8 O8 180(4) 3_665 . . . ?
Pt4 Pt4 C8 O8 180(3) 2_655 . . . ?
Pt3 Pt4 C8 O8 95(3) . . . . ?
Pt5 Pt4 C8 O8 -90(3) . . . . ?
C7 Pt4 C8 Pt4 -179.3(10) . . . 3_665 ?
C8 Pt4 C8 Pt4 0(5) 2_655 . . 3_665 ?
Pt4 Pt4 C8 Pt4 0.0(10) 2_655 . . 3_665 ?
Pt3 Pt4 C8 Pt4 -85.0(7) . . . 3_665 ?
Pt5 Pt4 C8 Pt4 90.4(7) . . . 3_665 ?
C10 Pt5 C9 O9 106(56) 2_655 . . . ?
C10 Pt5 C9 O9 -64(57) . . . . ?
Pt5 Pt5 C9 O9 -61(57) 3_665 . . . ?
Pt5 Pt5 C9 O9 103(56) 2_655 . . . ?
Pt4 Pt5 C9 O9 -165(56) . . . . ?
C9 Pt5 C10 O10 -2(4) . . . . ?
C10 Pt5 C10 O10 -160.3(19) 2_655 . . . ?
Pt5 Pt5 C10 O10 -180(5) 3_665 . . . ?
Pt5 Pt5 C10 O10 -175(4) 2_655 . . . ?
Pt4 Pt5 C10 O10 95(4) . . . . ?
C9 Pt5 C10 Pt5 177.5(12) . . . 3_665 ?
C10 Pt5 C10 Pt5 19(5) 2_655 . . 3_665 ?
Pt5 Pt5 C10 Pt5 4.4(12) 2_655 . . 3_665 ?
Pt4 Pt5 C10 Pt5 -84.8(9) . . . 3_665 ?
N1 Ru1 N1 C11 -2(2) 2_675 . . . ?
N1 Ru1 N1 C11 -100.9(15) 3_465 . . . ?
N2 Ru1 N1 C11 176(2) 3_465 . . . ?
N2 Ru1 N1 C11 75(2) . . . . ?
N2 Ru1 N1 C11 -131(11) 2_675 . . . ?
N1 Ru1 N1 C15 -175.0(19) 2_675 . . . ?
N1 Ru1 N1 C15 86(2) 3_465 . . . ?
N2 Ru1 N1 C15 2.5(18) 3_465 . . . ?
N2 Ru1 N1 C15 -98.1(18) . . . . ?
N2 Ru1 N1 C15 56(11) 2_675 . . . ?
C15 N1 C11 C12 0(4) . . . . ?
Ru1 N1 C11 C12 -172.9(17) . . . . ?
N1 C11 C12 C13 2(4) . . . . ?
C11 C12 C13 C14 -2(4) . . . . ?
C12 C13 C14 C15 1(4) . . . . ?
C13 C14 C15 N1 2(4) . . . . ?
C13 C14 C15 C16 179(3) . . . 3_465 ?
C11 N1 C15 C14 -2(4) . . . . ?
Ru1 N1 C15 C14 172(2) . . . . ?
C11 N1 C15 C16 -180(2) . . . 3_465 ?
Ru1 N1 C15 C16 -6(3) . . . 3_465 ?
N1 Ru1 N2 C16 2.1(18) 2_675 . . . ?
N1 Ru1 N2 C16 32(12) 3_465 . . . ?
N1 Ru1 N2 C16 -97.1(18) . . . . ?
N2 Ru1 N2 C16 -173.9(19) 3_465 . . . ?
N2 Ru1 N2 C16 85(2) 2_675 . . . ?
N1 Ru1 N2 C20 173(2) 2_675 . . . ?
N1 Ru1 N2 C20 -157(10) 3_465 . . . ?
N1 Ru1 N2 C20 74(2) . . . . ?
N2 Ru1 N2 C20 -3(2) 3_465 . . . ?
N2 Ru1 N2 C20 -104.0(16) 2_675 . . . ?
C20 N2 C16 C17 -1(4) . . . . ?
Ru1 N2 C16 C17 171(2) . . . . ?
C20 N2 C16 C15 -177(2) . . . 2_675 ?
Ru1 N2 C16 C15 -6(3) . . . 2_675 ?
N2 C16 C17 C18 -3(5) . . . . ?
C15 C16 C17 C18 173(3) 2_675 . . . ?
C16 C17 C18 C19 5(4) . . . . ?
C17 C18 C19 C20 -4(4) . . . . ?
C16 N2 C20 C19 2(4) . . . . ?
Ru1 N2 C20 C19 -168.6(19) . . . . ?
C18 C19 C20 N2 0(4) . . . . ?
