#------------------------------------------------------------------------------
#$Date: 2016-03-24 03:15:55 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179621 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/85/4508592.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_4508592
loop_
_publ_author_name
'Zhang, Shuquan'
'Han, Liang'
'Li, Lina'
'Cheng, Jing'
'Yuan, Daqiang'
'Luo, Junhua'
_publ_section_title
;
 A Highly Symmetric Metal--Organic Framework Based on a Propeller-Like
 Ru-Organic Metalloligand for Photocatalysis and Explosives Detection
;
_journal_issue                   12
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              5466
_journal_paper_doi               10.1021/cg401438j
_journal_volume                  13
_journal_year                    2013
_chemical_formula_sum            'C36 H18 In N6 O12 Ru'
_chemical_formula_weight         942.45
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           225
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_atom_sites_solution_hydrogens   ..
_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                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.16740(10)
_cell_length_b                   18.16740(10)
_cell_length_c                   18.16740(10)
_cell_measurement_reflns_used    6137
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      72.3280
_cell_measurement_theta_min      4.1960
_cell_volume                     5996.23(6)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku Mercury CCD area-detector'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0380
_diffrn_reflns_av_sigmaI/netI    0.0075
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            14122
_diffrn_reflns_theta_full        72.84
_diffrn_reflns_theta_max         72.84
_diffrn_reflns_theta_min         4.21
_exptl_absorpt_coefficient_mu    5.499
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6657
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2000)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.044
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1860
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.095
_exptl_crystal_size_min          0.06
_platon_squeeze_details
;
;
_refine_diff_density_max         0.585
_refine_diff_density_min         -2.070
_refine_diff_density_rms         0.151
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.236
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     47
_refine_ls_number_reflns         355
_refine_ls_number_restraints     47
_refine_ls_restrained_S_all      1.224
_refine_ls_R_factor_all          0.0742
_refine_ls_R_factor_gt           0.0727
_refine_ls_shift/su_max          0.016
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1386P)²+54.4754P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2373
_refine_ls_wR_factor_ref         0.2391
_reflns_number_gt                336
_reflns_number_total             355
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg401438j_si_002.cif
_cod_data_source_block           MOF-Ru-In
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Cubic' changed to 'cubic' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      Fm-3m
_cod_database_code               4508592
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x, z'
'-x, -y, z'
'y, -x, z'
'x, -z, y'
'x, -y, -z'
'x, z, -y'
'z, y, -x'
'-x, y, -z'
'-z, y, x'
'z, x, y'
'y, z, x'
'-y, -z, x'
'z, -x, -y'
'-y, z, -x'
'-z, -x, y'
'-z, x, -y'
'y, -z, -x'
'y, x, -z'
'-y, -x, -z'
'-x, z, y'
'-x, -z, -y'
'z, -y, x'
'-z, -y, -x'
'x, y+1/2, z+1/2'
'-y, x+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'y, -x+1/2, z+1/2'
'x, -z+1/2, y+1/2'
'x, -y+1/2, -z+1/2'
'x, z+1/2, -y+1/2'
'z, y+1/2, -x+1/2'
'-x, y+1/2, -z+1/2'
'-z, y+1/2, x+1/2'
'z, x+1/2, y+1/2'
'y, z+1/2, x+1/2'
'-y, -z+1/2, x+1/2'
'z, -x+1/2, -y+1/2'
'-y, z+1/2, -x+1/2'
'-z, -x+1/2, y+1/2'
'-z, x+1/2, -y+1/2'
'y, -z+1/2, -x+1/2'
'y, x+1/2, -z+1/2'
'-y, -x+1/2, -z+1/2'
'-x, z+1/2, y+1/2'
'-x, -z+1/2, -y+1/2'
'z, -y+1/2, x+1/2'
'-z, -y+1/2, -x+1/2'
'x+1/2, y, z+1/2'
'-y+1/2, x, z+1/2'
'-x+1/2, -y, z+1/2'
'y+1/2, -x, z+1/2'
'x+1/2, -z, y+1/2'
'x+1/2, -y, -z+1/2'
'x+1/2, z, -y+1/2'
'z+1/2, y, -x+1/2'
'-x+1/2, y, -z+1/2'
'-z+1/2, y, x+1/2'
'z+1/2, x, y+1/2'
'y+1/2, z, x+1/2'
'-y+1/2, -z, x+1/2'
'z+1/2, -x, -y+1/2'
'-y+1/2, z, -x+1/2'
'-z+1/2, -x, y+1/2'
'-z+1/2, x, -y+1/2'
'y+1/2, -z, -x+1/2'
'y+1/2, x, -z+1/2'
'-y+1/2, -x, -z+1/2'
'-x+1/2, z, y+1/2'
'-x+1/2, -z, -y+1/2'
'z+1/2, -y, x+1/2'
'-z+1/2, -y, -x+1/2'
'x+1/2, y+1/2, z'
'-y+1/2, x+1/2, z'
'-x+1/2, -y+1/2, z'
'y+1/2, -x+1/2, z'
'x+1/2, -z+1/2, y'
'x+1/2, -y+1/2, -z'
'x+1/2, z+1/2, -y'
'z+1/2, y+1/2, -x'
'-x+1/2, y+1/2, -z'
'-z+1/2, y+1/2, x'
'z+1/2, x+1/2, y'
'y+1/2, z+1/2, x'
'-y+1/2, -z+1/2, x'
'z+1/2, -x+1/2, -y'
'-y+1/2, z+1/2, -x'
'-z+1/2, -x+1/2, y'
'-z+1/2, x+1/2, -y'
'y+1/2, -z+1/2, -x'
'y+1/2, x+1/2, -z'
'-y+1/2, -x+1/2, -z'
'-x+1/2, z+1/2, y'
'-x+1/2, -z+1/2, -y'
'z+1/2, -y+1/2, x'
'-z+1/2, -y+1/2, -x'
'-x, -y, -z'
'y, -x, -z'
'x, y, -z'
'-y, x, -z'
'-x, z, -y'
'-x, y, z'
'-x, -z, y'
'-z, -y, x'
'x, -y, z'
'z, -y, -x'
'-z, -x, -y'
'-y, -z, -x'
'y, z, -x'
'-z, x, y'
'y, -z, x'
'z, x, -y'
'z, -x, y'
'-y, z, x'
'-y, -x, z'
'y, x, z'
'x, -z, -y'
'x, z, y'
'-z, y, -x'
'z, y, x'
'-x, -y+1/2, -z+1/2'
'y, -x+1/2, -z+1/2'
'x, y+1/2, -z+1/2'
'-y, x+1/2, -z+1/2'
'-x, z+1/2, -y+1/2'
'-x, y+1/2, z+1/2'
'-x, -z+1/2, y+1/2'
'-z, -y+1/2, x+1/2'
'x, -y+1/2, z+1/2'
'z, -y+1/2, -x+1/2'
'-z, -x+1/2, -y+1/2'
'-y, -z+1/2, -x+1/2'
'y, z+1/2, -x+1/2'
'-z, x+1/2, y+1/2'
'y, -z+1/2, x+1/2'
'z, x+1/2, -y+1/2'
'z, -x+1/2, y+1/2'
'-y, z+1/2, x+1/2'
'-y, -x+1/2, z+1/2'
'y, x+1/2, z+1/2'
'x, -z+1/2, -y+1/2'
'x, z+1/2, y+1/2'
'-z, y+1/2, -x+1/2'
'z, y+1/2, x+1/2'
'-x+1/2, -y, -z+1/2'
'y+1/2, -x, -z+1/2'
'x+1/2, y, -z+1/2'
'-y+1/2, x, -z+1/2'
'-x+1/2, z, -y+1/2'
'-x+1/2, y, z+1/2'
'-x+1/2, -z, y+1/2'
'-z+1/2, -y, x+1/2'
'x+1/2, -y, z+1/2'
'z+1/2, -y, -x+1/2'
'-z+1/2, -x, -y+1/2'
'-y+1/2, -z, -x+1/2'
'y+1/2, z, -x+1/2'
'-z+1/2, x, y+1/2'
'y+1/2, -z, x+1/2'
'z+1/2, x, -y+1/2'
'z+1/2, -x, y+1/2'
'-y+1/2, z, x+1/2'
'-y+1/2, -x, z+1/2'
'y+1/2, x, z+1/2'
'x+1/2, -z, -y+1/2'
'x+1/2, z, y+1/2'
'-z+1/2, y, -x+1/2'
'z+1/2, y, x+1/2'
'-x+1/2, -y+1/2, -z'
'y+1/2, -x+1/2, -z'
'x+1/2, y+1/2, -z'
'-y+1/2, x+1/2, -z'
'-x+1/2, z+1/2, -y'
'-x+1/2, y+1/2, z'
'-x+1/2, -z+1/2, y'
'-z+1/2, -y+1/2, x'
'x+1/2, -y+1/2, z'
'z+1/2, -y+1/2, -x'
'-z+1/2, -x+1/2, -y'
'-y+1/2, -z+1/2, -x'
'y+1/2, z+1/2, -x'
'-z+1/2, x+1/2, y'
'y+1/2, -z+1/2, x'
'z+1/2, x+1/2, -y'
'z+1/2, -x+1/2, y'
'-y+1/2, z+1/2, x'
'-y+1/2, -x+1/2, z'
'y+1/2, x+1/2, z'
'x+1/2, -z+1/2, -y'
'x+1/2, z+1/2, y'
'-z+1/2, y+1/2, -x'
'z+1/2, y+1/2, x'
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
In1 In 0.5000 0.0000 0.5000 0.0422(3) Uani 1 48 d S
Ru2 Ru 0.5000 0.0000 0.0000 0.0514(3) Uani 1 48 d S
O2 O 0.5000 0.0000 0.3835(3) 0.0702(18) Uani 1 8 d SD
N1 N 0.5000 0.0000 0.1125(3) 0.073(2) Uani 1 8 d SD
C1 C 0.5000 -0.0747(5) 0.1348(4) 0.074(5) Uani 0.25 2 d SPDU
C2 C 0.5000 -0.0935(4) 0.2089(5) 0.094(6) Uani 0.25 2 d SPDU
C3 C 0.5000 -0.0388(5) 0.2626(3) 0.114(6) Uani 0.25 2 d SPDU
C4 C 0.5000 0.0354(4) 0.2403(4) 0.096(7) Uani 0.25 2 d SPDU
C5 C 0.5000 0.0534(5) 0.1662(5) 0.091(6) Uani 0.25 2 d SPDU
C6 C 0.5000 -0.0573(5) 0.3440(5) 0.134(9) Uani 0.25 2 d SPDU
O1 O 0.5000 -0.1175(12) 0.3825(12) 0.37(2) Uiso 0.50 4 d SPD
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.2960 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
In In 0.0822 5.0449 '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
O2 In1 O2 90.0 29 97_656
O2 In1 O2 90.0 29 .
O2 In1 O2 180.0 97_656 .
O2 In1 O2 90.000(1) 29 104_655
O2 In1 O2 90.000(1) 97_656 104_655
O2 In1 O2 90.0 . 104_655
O2 In1 O2 90.0 29 8_556
O2 In1 O2 90.0 97_656 8_556
O2 In1 O2 90.000(1) . 8_556
O2 In1 O2 180.0 104_655 8_556
O2 In1 O2 180.0 29 125_645
O2 In1 O2 90.0 97_656 125_645
O2 In1 O2 90.000(1) . 125_645
O2 In1 O2 90.0 104_655 125_645
O2 In1 O2 90.000(1) 8_556 125_645
N1 Ru2 N1 180.0 152_554 56
N1 Ru2 N1 90.0 152_554 97_655
N1 Ru2 N1 90.0 56 97_655
N1 Ru2 N1 90.0 152_554 5
N1 Ru2 N1 90.0 56 5
N1 Ru2 N1 90.0 97_655 5
N1 Ru2 N1 90.0 152_554 101_655
N1 Ru2 N1 90.0 56 101_655
N1 Ru2 N1 90.0 97_655 101_655
N1 Ru2 N1 180.0 5 101_655
N1 Ru2 N1 90.0 152_554 .
N1 Ru2 N1 90.0 56 .
N1 Ru2 N1 180.0 97_655 .
N1 Ru2 N1 90.0 5 .
N1 Ru2 N1 90.0 101_655 .
C6 O2 C6 71.2(5) 76 3_655
C6 O2 C6 110.9(10) 76 74_545
C6 O2 C6 71.2(5) 3_655 74_545
C6 O2 C6 71.2(5) 76 .
C6 O2 C6 110.9(10) 3_655 .
C6 O2 C6 71.2(5) 74_545 .
C6 O2 In1 124.6(5) 76 .
C6 O2 In1 124.6(5) 3_655 .
C6 O2 In1 124.6(5) 74_545 .
C6 O2 In1 124.6(5) . .
C5 N1 C5 59.8(4) . 76
C5 N1 C5 89.7(8) . 3_655
C5 N1 C5 59.8(4) 76 3_655
C5 N1 C5 59.8(4) . 74_545
C5 N1 C5 89.7(8) 76 74_545
C5 N1 C5 59.8(4) 3_655 74_545
C5 N1 C1 78.3(3) . 74_545
C5 N1 C1 28.5(4) 76 74_545
C5 N1 C1 78.3(3) 3_655 74_545
C5 N1 C1 118.2(6) 74_545 74_545
C5 N1 C1 28.5(4) . 3_655
C5 N1 C1 78.3(3) 76 3_655
C5 N1 C1 118.2(6) 3_655 3_655
C5 N1 C1 78.3(3) 74_545 3_655
C1 N1 C1 85.3(2) 74_545 3_655
C5 N1 C1 78.3(3) . 76
C5 N1 C1 118.2(6) 76 76
C5 N1 C1 78.3(3) 3_655 76
C5 N1 C1 28.5(4) 74_545 76
C1 N1 C1 146.7(7) 74_545 76
C1 N1 C1 85.3(2) 3_655 76
C5 N1 C1 118.2(6) . .
C5 N1 C1 78.3(3) 76 .
C5 N1 C1 28.5(4) 3_655 .
C5 N1 C1 78.3(3) 74_545 .
C1 N1 C1 85.3(2) 74_545 .
C1 N1 C1 146.7(7) 3_655 .
C1 N1 C1 85.3(2) 76 .
C5 N1 Ru2 135.2(4) . .
C5 N1 Ru2 135.2(4) 76 .
C5 N1 Ru2 135.2(4) 3_655 .
C5 N1 Ru2 135.2(4) 74_545 .
C1 N1 Ru2 106.7(4) 74_545 .
C1 N1 Ru2 106.7(4) 3_655 .
C1 N1 Ru2 106.7(4) 76 .
C1 N1 Ru2 106.7(4) . .
C5 C1 C2 48.3(9) 3_655 .
C5 C1 N1 72.5(10) 3_655 .
C2 C1 N1 120.9(7) . .
C5 C1 C1 169.1(10) 3_655 117
C2 C1 C1 120.8(5) . 117
N1 C1 C1 118.3(4) . 117
C5 C1 C5 45.6(7) 3_655 76
C2 C1 C5 82.8(5) . 76
N1 C1 C5 49.9(4) . 76
C1 C1 C5 140.6(3) 117 76
C5 C1 C5 45.6(7) 3_655 74_545
C2 C1 C5 82.8(5) . 74_545
N1 C1 C5 49.9(4) . 74_545
C1 C1 C5 140.6(3) 117 74_545
C5 C1 C5 66.8(6) 76 74_545
C5 C1 C1 66.6(7) 3_655 74_545
C2 C1 C1 100.0(3) . 74_545
N1 C1 C1 47.36(10) . 74_545
C1 C1 C1 120.000(1) 117 74_545
C5 C1 C1 21.0(3) 76 74_545
C5 C1 C1 81.1(3) 74_545 74_545
C5 C1 C1 66.6(7) 3_655 76
C2 C1 C1 100.0(3) . 76
N1 C1 C1 47.36(10) . 76
C1 C1 C1 120.000(1) 117 76
C5 C1 C1 81.1(3) 76 76
C5 C1 C1 21.0(3) 74_545 76
C1 C1 C1 90.000(1) 74_545 76
C5 C2 C4 75.3(7) 3_655 3_655
C5 C2 C1 29.0(6) 3_655 .
C4 C2 C1 104.2(7) 3_655 .
C5 C2 C3 91.3(7) 3_655 .
C4 C2 C3 16.0(5) 3_655 .
C1 C2 C3 120.3(7) . .
C5 C2 C4 66.9(6) 3_655 76
C4 C2 C4 22.0(3) 3_655 76
C1 C2 C4 94.1(5) . 76
C3 C2 C4 32.1(3) . 76
C5 C2 C4 66.9(6) 3_655 74_545
C4 C2 C4 22.0(3) 3_655 74_545
C1 C2 C4 94.1(5) . 74_545
C3 C2 C4 32.1(3) . 74_545
C4 C2 C4 39.5(5) 76 74_545
C4 C3 C3 83.9(12) 3_655 74_545
C4 C3 C3 83.9(12) 3_655 76
C3 C3 C3 90.000(2) 74_545 76
C4 C3 C4 60.8(13) 3_655 76
C3 C3 C4 23.1(5) 74_545 76
C3 C3 C4 87.6(5) 76 76
C4 C3 C4 60.8(13) 3_655 74_545
C3 C3 C4 87.6(5) 74_545 74_545
C3 C3 C4 23.1(5) 76 74_545
C4 C3 C4 76.7(10) 76 74_545
C4 C3 C2 54.2(17) 3_655 .
C3 C3 C2 120.3(2) 74_545 .
C3 C3 C2 120.3(2) 76 .
C4 C3 C2 102.3(6) 76 .
C4 C3 C2 102.3(6) 74_545 .
C4 C3 C4 64.7(17) 3_655 .
C3 C3 C4 47.36(11) 74_545 .
C3 C3 C4 47.36(11) 76 .
C4 C3 C4 40.2(5) 76 .
C4 C3 C4 40.2(5) 74_545 .
C2 C3 C4 118.9(6) . .
C4 C3 C3 81.3(18) 3_655 3_655
C3 C3 C3 45.000(1) 74_545 3_655
C3 C3 C3 45.0 76 3_655
C4 C3 C3 47.1(5) 76 3_655
C4 C3 C3 47.1(5) 74_545 3_655
C2 C3 C3 135.5(4) . 3_655
C4 C3 C3 16.7(4) . 3_655
C4 C3 C6 176(2) 3_655 .
C3 C3 C6 99.0(3) 74_545 .
C3 C3 C6 99.0(3) 76 .
C4 C3 C6 122.1(7) 76 .
C4 C3 C6 122.1(7) 74_545 .
C2 C3 C6 121.7(7) . .
C4 C3 C6 119.5(7) . .
C3 C3 C6 102.8(5) 3_655 .
C4 C3 C5 17.3(16) 3_655 3_655
C3 C3 C5 96.1(3) 74_545 3_655
C3 C3 C5 96.1(3) 76 3_655
C4 C3 C5 73.5(6) 76 3_655
C4 C3 C5 73.5(6) 74_545 3_655
C2 C3 C5 36.9(5) . 3_655
C4 C3 C5 82.0(5) . 3_655
C3 C3 C5 98.6(4) 3_655 3_655
C6 C3 C5 158.6(8) . 3_655
C4 C3 C6 134.3(13) 3_655 74_545
C3 C3 C6 50.5(3) 74_545 74_545
C3 C3 C6 97.0(3) 76 74_545
C4 C3 C6 73.6(6) 76 74_545
C4 C3 C6 112.5(7) 74_545 74_545
C2 C3 C6 142.4(4) . 74_545
C4 C3 C6 82.6(4) . 74_545
C3 C3 C6 68.7(3) 3_655 74_545
C6 C3 C6 48.5(5) . 74_545
C5 C3 C6 143.9(4) 3_655 74_545
C4 C3 C6 134.3(13) 3_655 76
C3 C3 C6 97.0(3) 74_545 76
C3 C3 C6 50.5(3) 76 76
C4 C3 C6 112.5(7) 76 76
C4 C3 C6 73.6(6) 74_545 76
C2 C3 C6 142.4(4) . 76
C4 C3 C6 82.6(4) . 76
C3 C3 C6 68.7(3) 3_655 76
C6 C3 C6 48.5(5) . 76
C5 C3 C6 143.9(4) 3_655 76
C6 C3 C6 64.9(6) 74_545 76
C3 C4 C4 96.1(12) 3_655 74_545
C3 C4 C4 96.1(12) 3_655 76
C4 C4 C4 90.000(2) 74_545 76
C3 C4 C3 73.0(14) 3_655 76
C4 C4 C3 23.1(5) 74_545 76
C4 C4 C3 92.4(5) 76 76
C3 C4 C3 73.0(14) 3_655 74_545
C4 C4 C3 92.4(5) 74_545 74_545
C4 C4 C3 23.1(5) 76 74_545
C3 C4 C3 85.7(10) 76 74_545
C3 C4 C2 109.8(19) 3_655 3_655
C4 C4 C2 128.5(2) 74_545 3_655
C4 C4 C2 128.5(2) 76 3_655
C3 C4 C2 137.0(5) 76 3_655
C3 C4 C2 137.0(5) 74_545 3_655
C3 C4 C4 98.7(18) 3_655 3_655
C4 C4 C4 45.000(1) 74_545 3_655
C4 C4 C4 45.000(2) 76 3_655
C3 C4 C4 51.6(5) 76 3_655
C3 C4 C4 51.6(5) 74_545 3_655
C2 C4 C4 151.6(5) 3_655 3_655
C3 C4 C5 158(2) 3_655 .
C4 C4 C5 99.6(3) 74_545 .
C4 C4 C5 99.6(3) 76 .
C3 C4 C5 121.7(6) 76 .
C3 C4 C5 121.7(6) 74_545 .
C2 C4 C5 47.9(6) 3_655 .
C4 C4 C5 103.7(5) 3_655 .
C3 C4 C3 82.0(19) 3_655 .
C4 C4 C3 47.36(11) 74_545 .
C4 C4 C3 47.36(11) 76 .
C3 C4 C3 45.0(5) 76 .
C3 C4 C3 45.0(5) 74_545 .
C2 C4 C3 168.3(8) 3_655 .
C4 C4 C3 16.7(4) 3_655 .
C5 C4 C3 120.4(7) . .
C3 C4 C5 143.3(9) 3_655 74_545
C4 C4 C5 50.1(3) 74_545 74_545
C4 C4 C5 97.5(3) 76 74_545
C3 C4 C5 72.5(5) 76 74_545
C3 C4 C5 116.2(7) 74_545 74_545
C2 C4 C5 87.6(5) 3_655 74_545
C4 C4 C5 68.8(3) 3_655 74_545
C5 C4 C5 49.5(5) . 74_545
C3 C4 C5 82.6(4) . 74_545
C3 C4 C5 143.3(9) 3_655 76
C4 C4 C5 97.5(3) 74_545 76
C4 C4 C5 50.1(3) 76 76
C3 C4 C5 116.2(7) 76 76
C3 C4 C5 72.5(5) 74_545 76
C2 C4 C5 87.6(5) 3_655 76
C4 C4 C5 68.8(3) 3_655 76
C5 C4 C5 49.5(5) . 76
C3 C4 C5 82.6(4) . 76
C5 C4 C5 66.1(6) 74_545 76
C3 C4 C2 110.3(7) 3_655 76
C4 C4 C2 29.6(3) 74_545 76
C4 C4 C2 113.1(2) 76 76
C3 C4 C2 45.6(5) 76 76
C3 C4 C2 120.9(7) 74_545 76
C2 C4 C2 98.9(4) 3_655 76
C4 C4 C2 70.2(3) 3_655 76
C5 C4 C2 77.8(4) . 76
C3 C4 C2 76.2(3) . 76
C5 C4 C2 33.3(4) 74_545 76
C5 C4 C2 97.9(5) 76 76
C1 C5 C2 102.7(13) 3_655 3_655
C1 C5 C5 113.4(7) 3_655 74_545
C2 C5 C5 118.9(4) 3_655 74_545
C1 C5 C5 113.4(7) 3_655 76
C2 C5 C5 118.9(4) 3_655 76
C5 C5 C5 90.000(1) 74_545 76
C1 C5 N1 79.0(10) 3_655 .
C2 C5 N1 178.3(9) 3_655 .
C5 C5 N1 60.1(2) 74_545 .
C5 C5 N1 60.1(2) 76 .
C1 C5 C4 159.5(13) 3_655 .
C2 C5 C4 56.8(7) 3_655 .
C5 C5 C4 80.4(3) 74_545 .
C5 C5 C4 80.4(3) 76 .
N1 C5 C4 121.5(7) . .
C1 C5 C1 92.4(8) 3_655 76
C2 C5 C1 127.8(4) 3_655 76
C5 C5 C1 21.0(3) 74_545 76
C5 C5 C1 98.9(3) 76 76
N1 C5 C1 51.9(3) . 76
C4 C5 C1 100.6(5) . 76
C1 C5 C1 92.4(8) 3_655 74_545
C2 C5 C1 127.8(4) 3_655 74_545
C5 C5 C1 98.9(3) 74_545 74_545
C5 C5 C1 21.0(3) 76 74_545
N1 C5 C1 51.9(3) . 74_545
C4 C5 C1 100.6(5) . 74_545
C1 C5 C1 100.6(6) 76 74_545
C1 C5 C3 154.5(13) 3_655 3_655
C2 C5 C3 51.8(6) 3_655 3_655
C5 C5 C3 83.9(3) 74_545 3_655
C5 C5 C3 83.9(3) 76 3_655
N1 C5 C3 126.5(7) . 3_655
C4 C5 C3 5.0(5) . 3_655
C1 C5 C3 103.7(4) 76 3_655
C1 C5 C3 103.7(4) 74_545 3_655
C1 C5 C4 158.7(3) 3_655 76
C2 C5 C4 79.7(6) 3_655 76
C5 C5 C4 82.5(3) 74_545 76
C5 C5 C4 50.1(3) 76 76
N1 C5 C4 98.7(5) . 76
C4 C5 C4 30.3(4) . 76
C1 C5 C4 102.9(5) 76 76
C1 C5 C4 70.5(4) 74_545 76
C3 C5 C4 33.9(3) 3_655 76
C1 C5 C4 158.7(3) 3_655 74_545
C2 C5 C4 79.7(6) 3_655 74_545
C5 C5 C4 50.1(3) 74_545 74_545
C5 C5 C4 82.5(3) 76 74_545
N1 C5 C4 98.7(5) . 74_545
C4 C5 C4 30.3(4) . 74_545
C1 C5 C4 70.5(4) 76 74_545
C1 C5 C4 102.9(5) 74_545 74_545
C3 C5 C4 33.9(3) 3_655 74_545
C4 C5 C4 42.4(5) 76 74_545
C1 C5 C5 124.1(10) 3_655 3_655
C2 C5 C5 133.2(6) 3_655 3_655
C5 C5 C5 45.000(1) 74_545 3_655
C5 C5 C5 45.000(1) 76 3_655
N1 C5 C5 45.2(4) . 3_655
C4 C5 C5 76.3(5) . 3_655
C1 C5 C5 56.6(3) 76 3_655
C1 C5 C5 56.6(3) 74_545 3_655
C3 C5 C5 81.4(4) 3_655 3_655
C4 C5 C5 56.9(3) 76 3_655
C4 C5 C5 56.9(3) 74_545 3_655
O2 C6 O1 112.8(16) . .
O2 C6 C6 54.4(2) . 74_545
O1 C6 C6 126.5(7) . 74_545
O2 C6 C6 54.4(2) . 76
O1 C6 C6 126.5(7) . 76
C6 C6 C6 90.000(2) 74_545 76
O2 C6 C3 111.7(8) . .
O1 C6 C3 135.4(15) . .
C6 C6 C3 81.0(3) 74_545 .
C6 C6 C3 81.0(3) 76 .
O2 C6 C4 112.6(7) . 3_655
O1 C6 C4 134.6(15) . 3_655
C6 C6 C4 81.6(3) 74_545 3_655
C6 C6 C4 81.6(3) 76 3_655
C3 C6 C4 0.9(4) . 3_655
O2 C6 C3 89.5(6) . 76
O1 C6 C3 149.6(11) . 76
C6 C6 C3 83.0(3) 74_545 76
C6 C6 C3 50.5(3) 76 76
C3 C6 C3 30.5(4) . 76
C4 C6 C3 31.1(3) 3_655 76
O2 C6 C3 89.5(6) . 74_545
O1 C6 C3 149.6(11) . 74_545
C6 C6 C3 50.5(3) 74_545 74_545
C6 C6 C3 83.0(3) 76 74_545
C3 C6 C3 30.5(4) . 74_545
C4 C6 C3 31.1(3) 3_655 74_545
C3 C6 C3 42.6(5) 76 74_545
C6 O1 C6 155(3) . 45_645
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
In1 O2 2.116(6) 29
In1 O2 2.116(6) 97_656
In1 O2 2.116(6) .
In1 O2 2.116(6) 104_655
In1 O2 2.116(6) 8_556
In1 O2 2.116(6) 125_645
Ru2 N1 2.043(5) 152_554
Ru2 N1 2.043(5) 56
Ru2 N1 2.043(5) 97_655
Ru2 N1 2.043(5) 5
Ru2 N1 2.043(5) 101_655
Ru2 N1 2.043(5) .
O2 C6 1.265(10) 76
O2 C6 1.265(10) 3_655
O2 C6 1.265(10) 74_545
O2 C6 1.265(10) .
N1 C5 1.377(9) .
N1 C5 1.377(9) 76
N1 C5 1.377(9) 3_655
N1 C5 1.377(9) 74_545
N1 C1 1.417(9) 74_545
N1 C1 1.417(9) 3_655
N1 C1 1.417(9) 76
N1 C1 1.417(9) .
C1 C5 0.689(11) 3_655
C1 C2 1.389(10) .
C1 C1 1.544(16) 117
C1 C5 1.764(9) 76
C1 C5 1.764(9) 74_545
C1 C1 1.920(12) 74_545
C1 C1 1.920(12) 76
C2 C5 1.063(12) 3_655
C2 C4 1.199(12) 3_655
C2 C3 1.392(10) .
C2 C4 1.904(7) 76
C2 C4 1.904(7) 74_545
C3 C4 0.409(10) 3_655
C3 C3 0.997(12) 74_545
C3 C3 0.997(12) 76
C3 C4 1.037(8) 76
C3 C4 1.037(8) 74_545
C3 C4 1.408(11) .
C3 C3 1.410(17) 3_655
C3 C6 1.517(11) .
C3 C5 1.771(10) 3_655
C3 C6 1.942(10) 74_545
C3 C6 1.942(10) 76
C4 C3 0.409(10) 3_655
C4 C4 0.910(11) 74_545
C4 C4 0.910(11) 76
C4 C3 1.037(8) 76
C4 C3 1.037(8) 74_545
C4 C2 1.199(12) 3_655
C4 C4 1.287(16) 3_655
C4 C5 1.386(10) .
C4 C5 1.780(9) 74_545
C4 C5 1.780(9) 76
C4 C2 1.904(7) 76
C5 C1 0.689(11) 3_655
C5 C2 1.063(12) 3_655
C5 C5 1.373(12) 74_545
C5 C5 1.373(12) 76
C5 C1 1.764(9) 76
C5 C1 1.764(9) 74_545
C5 C3 1.771(10) 3_655
C5 C4 1.780(9) 76
C5 C4 1.780(9) 74_545
C5 C5 1.942(17) 3_655
C6 O1 1.297(11) .
C6 C6 1.473(14) 74_545
C6 C6 1.473(14) 76
C6 C4 1.925(12) 3_655
C6 C3 1.942(10) 76
C6 C3 1.942(10) 74_545
O1 C6 1.297(11) 45_645
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.000 0.161 0.188 2210.8 694.2
