#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/63/7006377.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_7006377
loop_
_publ_author_name
'Adams, Harry'
'Alsindi, Wassim Z.'
'Davies, Graham M.'
'Duriska, Martin B.'
'Easun, Timothy L.'
'Fenton, Hazel E.'
'Herrera, Juan-Manuel'
'George, Michael W.'
'Ronayne, Kate L.'
'Sun, Xue-Zhong'
'Towrie, Michael'
'Ward, Michael D.'
_publ_section_title
;
 New members of the [Ru(diimine)(CN)(4)](2-) family: structural,
 electrochemical and photophysical properties.
;
_journal_issue                   1
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              39
_journal_page_last               50
_journal_paper_doi               10.1039/b509042c
_journal_year                    2006
_chemical_formula_sum            'C20 H16 K2 N7 O1.5 Ru'
_chemical_formula_weight         557.67
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 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                 105.468(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.648(3)
_cell_length_b                   8.9779(16)
_cell_length_c                   29.053(6)
_cell_measurement_temperature    173(2)
_cell_volume                     4436.5(14)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'Bruker smart1000'
_diffrn_measurement_method       'ω 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  0.0650
_diffrn_reflns_av_sigmaI/netI    0.1029
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            14915
_diffrn_reflns_theta_full        27.56
_diffrn_reflns_theta_max         27.56
_diffrn_reflns_theta_min         1.45
_exptl_absorpt_coefficient_mu    1.112
_exptl_absorpt_correction_T_max  0.81
_exptl_absorpt_correction_T_min  0.70
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.670
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2232
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.167
_refine_diff_density_min         -0.916
_refine_diff_density_rms         0.133
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     285
_refine_ls_number_reflns         4950
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.105
_refine_ls_R_factor_all          0.0998
_refine_ls_R_factor_gt           0.0586
_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)+(0.0000P)²+19.4700P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1269
_refine_ls_wR_factor_ref         0.1476
_reflns_number_gt                3269
_reflns_number_total             4950
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b509042c.txt
_cod_data_source_block           md21a
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_sg_symbol_H-M      I2/a
_cod_original_formula_sum        'C20 H16 K2 N7 O1.50 Ru'
_cod_database_code               7006377
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'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
Ru1 Ru 0.01986(3) 0.40696(5) 0.136515(15) 0.02999(15) Uani 1 1 d . . .
K1 K 0.18418(8) 0.89575(17) 0.23485(6) 0.0489(4) Uani 1 1 d . . .
K2 K 0.04469(9) 0.57373(17) 0.28085(6) 0.0500(4) Uani 1 1 d . . .
C1 C 0.0662(4) 0.2188(8) 0.1659(2) 0.0370(14) Uani 1 1 d . . .
N1 N 0.0944(3) 0.1085(7) 0.1824(2) 0.0500(14) Uani 1 1 d . . .
C2 C 0.1062(3) 0.5254(7) 0.1830(2) 0.0339(13) Uani 1 1 d . . .
N2 N 0.1526(3) 0.5928(6) 0.21067(18) 0.0445(13) Uani 1 1 d . . .
C3 C -0.0715(4) 0.2901(7) 0.0925(2) 0.0386(14) Uani 1 1 d . . .
N3 N -0.1235(3) 0.2277(7) 0.0678(2) 0.0599(17) Uani 1 1 d . . .
C4 C -0.0387(3) 0.4085(6) 0.1858(2) 0.0345(13) Uani 1 1 d . . .
N4 N -0.0698(3) 0.3941(6) 0.21588(19) 0.0480(14) Uani 1 1 d . . .
N11 N 0.0799(3) 0.3967(6) 0.08300(16) 0.0354(11) Uani 1 1 d . . .
C12 C 0.0797(3) 0.5196(8) 0.0569(2) 0.0372(14) Uani 1 1 d . . .
C13 C 0.1164(4) 0.5247(9) 0.0201(2) 0.0522(19) Uani 1 1 d . . .
H13 H 0.1166 0.6120 0.0029 0.063 Uiso 1 1 calc R . .
C14 C 0.1526(4) 0.3970(10) 0.0096(2) 0.060(2) Uani 1 1 d . . .
H14 H 0.1766 0.3972 -0.0153 0.071 Uiso 1 1 calc R . .
C15 C 0.1530(4) 0.2701(10) 0.0361(2) 0.0544(19) Uani 1 1 d . . .
H15 H 0.1775 0.1837 0.0298 0.065 Uiso 1 1 calc R . .
C16 C 0.1161(3) 0.2743(9) 0.0724(2) 0.0459(17) Uani 1 1 d . . .
H16 H 0.1161 0.1886 0.0904 0.055 Uiso 1 1 calc R . .
N21 N -0.0100(3) 0.6200(6) 0.09936(15) 0.0325(11) Uani 1 1 d . . .
C22 C -0.0531(3) 0.7332(7) 0.1096(2) 0.0364(14) Uani 1 1 d . . .
C23 C -0.0499(4) 0.8754(8) 0.0923(2) 0.0477(17) Uani 1 1 d . . .
H23 H -0.0792 0.9519 0.1007 0.057 Uiso 1 1 calc R . .
C24 C -0.0025(4) 0.9026(9) 0.0622(2) 0.0566(19) Uani 1 1 d . . .
H24 H 0.0004 0.9978 0.0502 0.068 Uiso 1 1 calc R . .
C25 C 0.0400(4) 0.7893(8) 0.0503(2) 0.0477(17) Uani 1 1 d . . .
H25 H 0.0716 0.8062 0.0298 0.057 Uiso 1 1 calc R . .
C26 C 0.0353(3) 0.6486(7) 0.06898(19) 0.0363(14) Uani 1 1 d . . .
N31 N -0.1075(3) 0.7973(6) 0.1746(2) 0.0491(14) Uani 1 1 d . . .
C32 C -0.1103(3) 0.7030(7) 0.1374(2) 0.0332(13) Uani 1 1 d . . .
C33 C -0.1681(3) 0.5953(7) 0.1236(2) 0.0397(14) Uani 1 1 d . . .
H33 H -0.1679 0.5312 0.0985 0.048 Uiso 1 1 calc R . .
C34 C -0.2257(4) 0.5837(8) 0.1473(2) 0.0455(16) Uani 1 1 d . . .
H34 H -0.2655 0.5132 0.1380 0.055 Uiso 1 1 calc R . .
C35 C -0.2235(4) 0.6779(8) 0.1849(3) 0.0505(18) Uani 1 1 d . . .
H35 H -0.2620 0.6738 0.2014 0.061 Uiso 1 1 calc R . .
C36 C -0.1631(5) 0.7779(9) 0.1974(3) 0.060(2) Uani 1 1 d . . .
H36 H -0.1605 0.8374 0.2240 0.072 Uiso 1 1 calc R . .
C100 C 0.2585(6) 0.6198(14) 0.3713(3) 0.116(4) Uani 1 1 d . . .
H10A H 0.2330 0.5557 0.3890 0.173 Uiso 1 1 calc R . .
H10B H 0.2828 0.7014 0.3912 0.173 Uiso 1 1 calc R . .
H10C H 0.2979 0.5646 0.3613 0.173 Uiso 1 1 calc R . .
O100 O 0.7500 0.0523(10) 0.0000 0.107(3) Uani 1 2 d S . .
O101 O 0.2040(4) 0.6738(8) 0.3319(3) 0.103(2) Uani 1 1 d . . .
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'
K K 0.2009 0.2494 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Ru1 C4 85.9(2) . . ?
C1 Ru1 C2 90.5(2) . . ?
C4 Ru1 C2 87.7(2) . . ?
C1 Ru1 C3 89.9(2) . . ?
C4 Ru1 C3 88.8(2) . . ?
C2 Ru1 C3 176.4(2) . . ?
C1 Ru1 N11 92.9(2) . . ?
C4 Ru1 N11 177.6(2) . . ?
C2 Ru1 N11 94.4(2) . . ?
C3 Ru1 N11 89.1(2) . . ?
C1 Ru1 N21 168.6(2) . . ?
C4 Ru1 N21 104.3(2) . . ?
C2 Ru1 N21 84.9(2) . . ?
C3 Ru1 N21 95.4(2) . . ?
N11 Ru1 N21 77.08(18) . . ?
N1 K1 N4 84.03(17) 1_565 4_455 ?
N1 K1 N2 119.78(18) 1_565 . ?
N4 K1 N2 90.05(16) 4_455 . ?
N1 K1 N2 129.50(18) 1_565 7_565 ?
N4 K1 N2 118.28(16) 4_455 7_565 ?
N2 K1 N2 105.75(14) . 7_565 ?
N1 K1 O101 99.32(18) 1_565 7_565 ?
N4 K1 O101 166.43(18) 4_455 7_565 ?
N2 K1 O101 76.84(17) . 7_565 ?
N2 K1 O101 69.61(16) 7_565 7_565 ?
N1 K1 O101 143.58(17) 1_565 . ?
N4 K1 O101 59.68(17) 4_455 . ?
N2 K1 O101 67.14(16) . . ?
N2 K1 O101 72.50(16) 7_565 . ?
O101 K1 O101 116.68(15) 7_565 . ?
N1 K1 C35 80.79(18) 1_565 4_455 ?
N4 K1 C35 72.07(16) 4_455 4_455 ?
N2 K1 C35 151.80(17) . 4_455 ?
N2 K1 C35 66.77(16) 7_565 4_455 ?
O101 K1 C35 121.38(17) 7_565 4_455 ?
O101 K1 C35 84.86(18) . 4_455 ?
N1 K1 K1 160.00(14) 1_565 7_565 ?
N4 K1 K1 113.44(14) 4_455 7_565 ?
N2 K1 K1 53.77(11) . 7_565 ?
N2 K1 K1 51.98(12) 7_565 7_565 ?
O101 K1 K1 61.42(14) 7_565 7_565 ?
O101 K1 K1 55.25(12) . 7_565 ?
C35 K1 K1 113.00(14) 4_455 7_565 ?
N1 K1 C100 78.1(2) 1_565 7_565 ?
N4 K1 C100 151.5(2) 4_455 7_565 ?
N2 K1 C100 80.0(2) . 7_565 ?
N2 K1 C100 90.2(2) 7_565 7_565 ?
O101 K1 C100 23.09(18) 7_565 7_565 ?
O101 K1 C100 136.0(2) . 7_565 ?
C35 K1 C100 125.6(2) 4_455 7_565 ?
K1 K1 C100 82.0(2) 7_565 7_565 ?
N1 K1 K2 111.12(13) 1_565 . ?
N4 K1 K2 42.98(12) 4_455 . ?
N2 K1 K2 47.89(11) . . ?
N2 K1 K2 115.39(12) 7_565 . ?
O101 K1 K2 124.48(14) 7_565 . ?
O101 K1 K2 43.73(11) . . ?
C35 K1 K2 108.85(12) 4_455 . ?
K1 K1 K2 79.08(6) 7_565 . ?
C100 K1 K2 125.5(2) 7_565 . ?
N1 K1 K2 43.23(12) 1_565 4_455 ?
N4 K1 K2 41.84(12) 4_455 4_455 ?
N2 K1 K2 102.49(11) . 4_455 ?
N2 K1 K2 145.40(12) 7_565 4_455 ?
O101 K1 K2 137.31(13) 7_565 4_455 ?
O101 K1 K2 101.20(12) . 4_455 ?
C35 K1 K2 78.90(12) 4_455 4_455 ?
K1 K1 K2 150.09(7) 7_565 4_455 ?
C100 K1 K2 114.23(18) 7_565 4_455 ?
K2 K1 K2 71.05(3) . 4_455 ?
N1 K1 K2 110.39(13) 1_565 7_565 ?
N4 K1 K2 155.08(12) 4_455 7_565 ?
N2 K1 K2 99.33(11) . 7_565 ?
N2 K1 K2 36.92(11) 7_565 7_565 ?
O101 K1 K2 34.80(12) 7_565 7_565 ?
O101 K1 K2 102.81(12) . 7_565 ?
C35 K1 K2 89.78(11) 4_455 7_565 ?
K1 K1 K2 57.50(5) 7_565 7_565 ?
C100 K1 K2 53.46(17) 7_565 7_565 ?
K2 K1 K2 136.58(4) . 7_565 ?
K2 K1 K2 152.35(4) 4_455 7_565 ?
N4 K2 N31 86.02(16) . 4_445 ?
N4 K2 N4 130.74(13) . 4_455 ?
N31 K2 N4 143.17(17) 4_445 4_455 ?
N4 K2 N1 77.80(16) . 4_455 ?
N31 K2 N1 100.73(16) 4_445 4_455 ?
N4 K2 N1 91.03(16) 4_455 4_455 ?
N4 K2 O101 155.99(18) . . ?
N31 K2 O101 80.52(19) 4_445 . ?
N4 K2 O101 64.24(18) 4_455 . ?
N1 K2 O101 124.13(19) 4_455 . ?
N4 K2 C1 97.91(17) . 4_455 ?
N31 K2 C1 110.95(16) 4_445 4_455 ?
N4 K2 C1 71.20(17) 4_455 4_455 ?
N1 K2 C1 21.90(14) 4_455 4_455 ?
O101 K2 C1 105.43(19) . 4_455 ?
N4 K2 C4 21.64(14) . . ?
N31 K2 C4 91.28(16) 4_445 . ?
N4 K2 C4 121.91(16) 4_455 . ?
N1 K2 C4 97.39(16) 4_455 . ?
O101 K2 C4 138.45(18) . . ?
C1 K2 C4 115.45(17) 4_455 . ?
N4 K2 N2 92.65(15) . . ?
N31 K2 N2 96.41(15) 4_445 . ?
N4 K2 N2 81.60(15) 4_455 . ?
N1 K2 N2 159.66(16) 4_455 . ?
O101 K2 N2 69.42(18) . . ?
C1 K2 N2 151.20(17) 4_455 . ?
C4 K2 N2 71.19(15) . . ?
N4 K2 C4 131.30(16) . 4_455 ?
N31 K2 C4 136.05(17) 4_445 4_455 ?
N4 K2 C4 21.40(14) 4_455 4_455 ?
N1 K2 C4 71.90(16) 4_455 4_455 ?
O101 K2 C4 70.26(17) . 4_455 ?
C1 K2 C4 50.88(17) 4_455 4_455 ?
C4 K2 C4 132.24(14) . 4_455 ?
N2 K2 C4 102.84(15) . 4_455 ?
N4 K2 C2 72.41(16) . . ?
N31 K2 C2 95.60(15) 4_445 . ?
N4 K2 C2 94.31(16) 4_455 . ?
N1 K2 C2 144.76(16) 4_455 . ?
O101 K2 C2 89.14(19) . . ?
C1 K2 C2 151.27(16) 4_455 . ?
C4 K2 C2 50.94(16) . . ?
N2 K2 C2 20.26(13) . . ?
C4 K2 C2 115.45(16) 4_455 . ?
N4 K2 C36 88.44(18) . 4_445 ?
N31 K2 C36 23.37(15) 4_445 4_445 ?
N4 K2 C36 134.38(18) 4_455 4_445 ?
N1 K2 C36 123.85(18) 4_455 4_445 ?
O101 K2 C36 71.5(2) . 4_445 ?
C1 K2 C36 133.65(17) 4_455 4_445 ?
C4 K2 C36 85.01(17) . 4_445 ?
N2 K2 C36 73.07(16) . 4_445 ?
C4 K2 C36 140.19(18) 4_455 4_445 ?
C2 K2 C36 74.18(16) . 4_445 ?
N4 K2 K1 122.89(12) . . ?
N31 K2 K1 122.92(12) 4_445 . ?
N4 K2 K1 40.47(11) 4_455 . ?
N1 K2 K1 130.77(13) 4_455 . ?
O101 K2 K1 52.74(16) . . ?
C1 K2 K1 111.66(13) 4_455 . ?
C4 K2 K1 102.75(12) . . ?
N2 K2 K1 41.85(11) . . ?
C4 K2 K1 61.25(11) 4_455 . ?
C2 K2 K1 58.04(12) . . ?
C36 K2 K1 102.46(13) 4_445 . ?
N1 C1 Ru1 178.3(5) . . ?
N1 C1 K2 72.1(4) . 4_445 ?
Ru1 C1 K2 109.5(2) . 4_445 ?
C1 N1 K1 166.3(5) . 1_545 ?
C1 N1 K2 86.0(4) . 4_445 ?
K1 N1 K2 98.16(18) 1_545 4_445 ?
N2 C2 Ru1 176.8(5) . . ?
N2 C2 K2 70.7(4) . . ?
Ru1 C2 K2 106.0(2) . . ?
C2 N2 K1 137.2(5) . . ?
C2 N2 K1 144.8(5) . 7_565 ?
K1 N2 K1 74.25(14) . 7_565 ?
C2 N2 K2 89.0(4) . . ?
K1 N2 K2 90.26(15) . . ?
K1 N2 K2 109.50(16) 7_565 . ?
N3 C3 Ru1 178.5(6) . . ?
N4 C4 Ru1 172.6(5) . . ?
N4 C4 K2 66.0(4) . . ?
Ru1 C4 K2 115.4(2) . . ?
N4 C4 K2 66.5(4) . 4_445 ?
Ru1 C4 K2 106.4(2) . 4_445 ?
K2 C4 K2 103.05(17) . 4_445 ?
C4 N4 K1 161.6(5) . 4_445 ?
C4 N4 K2 92.4(4) . . ?
K1 N4 K2 98.03(17) 4_445 . ?
C4 N4 K2 92.1(4) . 4_445 ?
K1 N4 K2 96.56(17) 4_445 4_445 ?
K2 N4 K2 117.42(18) . 4_445 ?
C12 N11 C16 118.3(5) . . ?
C12 N11 Ru1 117.1(4) . . ?
C16 N11 Ru1 124.5(4) . . ?
N11 C12 C13 122.1(6) . . ?
N11 C12 C26 115.4(5) . . ?
C13 C12 C26 122.5(6) . . ?
C14 C13 C12 118.6(7) . . ?
C15 C14 C13 119.8(6) . . ?
C14 C15 C16 118.2(7) . . ?
N11 C16 C15 123.1(7) . . ?
C22 N21 C26 117.6(5) . . ?
C22 N21 Ru1 128.7(4) . . ?
C26 N21 Ru1 112.2(4) . . ?
N21 C22 C23 122.5(6) . . ?
N21 C22 C32 119.4(5) . . ?
C23 C22 C32 118.0(6) . . ?
C22 C23 C24 118.9(7) . . ?
C25 C24 C23 119.8(7) . . ?
C24 C25 C26 119.0(6) . . ?
N21 C26 C25 122.1(6) . . ?
N21 C26 C12 116.2(5) . . ?
C25 C26 C12 121.7(6) . . ?
C36 N31 C32 115.9(6) . . ?
C36 N31 K2 97.7(4) . 4_455 ?
C32 N31 K2 145.1(4) . 4_455 ?
N31 C32 C33 122.2(6) . . ?
N31 C32 C22 115.7(5) . . ?
C33 C32 C22 121.8(5) . . ?
C34 C33 C32 119.6(6) . . ?
C33 C34 C35 118.9(6) . . ?
C36 C35 C34 118.0(6) . . ?
C36 C35 K1 107.9(5) . 4_445 ?
C34 C35 K1 92.5(4) . 4_445 ?
N31 C36 C35 125.4(7) . . ?
N31 C36 K2 58.9(4) . 4_455 ?
C35 C36 K2 168.2(6) . 4_455 ?
O101 C100 K1 65.3(5) . 7_565 ?
C100 O101 K2 132.4(7) . . ?
C100 O101 K1 91.6(5) . 7_565 ?
K2 O101 K1 107.3(2) . 7_565 ?
C100 O101 K1 142.6(6) . . ?
K2 O101 K1 83.53(17) . . ?
K1 O101 K1 63.32(15) 7_565 . ?
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
Ru1 C1 1.970(7) . ?
Ru1 C4 1.977(6) . ?
Ru1 C2 2.045(7) . ?
Ru1 C3 2.057(7) . ?
Ru1 N11 2.105(5) . ?
Ru1 N21 2.190(5) . ?
K1 N1 2.681(6) 1_565 ?
K1 N4 2.769(5) 4_455 ?
K1 N2 2.827(6) . ?
K1 N2 2.895(5) 7_565 ?
K1 O101 3.176(8) 7_565 ?
K1 O101 3.395(8) . ?
K1 C35 3.386(7) 4_455 ?
K1 K1 3.454(3) 7_565 ?
K1 C100 3.495(9) 7_565 ?
K1 K2 4.238(2) . ?
K1 K2 4.254(2) 4_455 ?
K1 K2 4.934(2) 7_565 ?
K2 N4 2.866(6) . ?
K2 N31 2.881(6) 4_445 ?
K2 N4 2.908(6) 4_455 ?
K2 N1 2.943(6) 4_455 ?
K2 O101 2.948(7) . ?
K2 C1 3.086(6) 4_455 ?
K2 C4 3.134(6) . ?
K2 N2 3.144(5) . ?
K2 C4 3.168(6) 4_455 ?
K2 C2 3.330(6) . ?
K2 C36 3.334(8) 4_445 ?
C1 N1 1.154(8) . ?
C1 K2 3.086(6) 4_445 ?
N1 K1 2.681(6) 1_545 ?
N1 K2 2.943(6) 4_445 ?
C2 N2 1.153(7) . ?
N2 K1 2.895(5) 7_565 ?
C3 N3 1.149(8) . ?
C4 N4 1.157(7) . ?
C4 K2 3.168(6) 4_445 ?
N4 K1 2.769(5) 4_445 ?
N4 K2 2.908(6) 4_445 ?
N11 C12 1.339(8) . ?
N11 C16 1.346(8) . ?
C12 C13 1.390(8) . ?
C12 C26 1.491(9) . ?
C13 C14 1.386(10) . ?
C14 C15 1.375(11) . ?
C15 C16 1.380(9) . ?
N21 C22 1.349(7) . ?
N21 C26 1.364(7) . ?
C22 C23 1.380(8) . ?
C22 C32 1.478(8) . ?
C23 C24 1.381(9) . ?
C24 C25 1.362(10) . ?
C25 C26 1.387(9) . ?
N31 C36 1.335(8) . ?
N31 C32 1.362(8) . ?
N31 K2 2.881(6) 4_455 ?
C32 C33 1.385(8) . ?
C33 C34 1.375(8) . ?
C34 C35 1.375(9) . ?
C35 C36 1.367(10) . ?
C35 K1 3.386(7) 4_445 ?
C36 K2 3.334(8) 4_455 ?
C100 O101 1.371(10) . ?
C100 K1 3.495(9) 7_565 ?
O101 K1 3.176(8) 7_565 ?
