#------------------------------------------------------------------------------
#$Date: 2025-08-22 01:24:23 +0300 (Fri, 22 Aug 2025) $
#$Revision: 301857 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/11/44/7114440.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_7114440
loop_
_publ_author_name
'Lehaire, Marie-Line'
'Scopelliti, Rosario'
'Severin, Kay'
_publ_section_title
;
 Encapsulation of molecular Na2SiF6 by two metallacrown complexes
;
_journal_issue                   23
_journal_name_full               'Chemical Communications'
_journal_page_first              2766
_journal_paper_doi               10.1039/b208996c
_journal_year                    2002
_chemical_formula_moiety         'C90 H102 F6 N6 Na2 O12 Ru6 Si, 2(H2 O)'
_chemical_formula_sum            'C90 H106 F6 N6 Na2 O14 Ru6 Si'
_chemical_formula_weight         2290.30
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 109.567(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.5292(10)
_cell_length_b                   29.415(3)
_cell_length_c                   13.0113(14)
_cell_measurement_reflns_used    2630
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      18.8826
_cell_measurement_theta_min      2.1829
_cell_volume                     4518.3(8)
_computing_cell_refinement       'Oxford Diffraction, CrysAlis RED'
_computing_data_collection       'Oxford Diffraction, CrysAlis CCD'
_computing_data_reduction        'Oxford Diffraction, CrysAlis RED'
_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      140(2)
_diffrn_measured_fraction_theta_full 0.913
_diffrn_measured_fraction_theta_max 0.913
_diffrn_measurement_device_type  'Oxford Diffraction, KM4CCD/SAPPHIRE'
_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  0.1487
_diffrn_reflns_av_sigmaI/netI    0.2727
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            26357
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         3.23
_exptl_absorpt_coefficient_mu    1.078
_exptl_absorpt_correction_T_max  0.8410
_exptl_absorpt_correction_T_min  0.5010
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details
; 
(See: Walker, N. & Stuart, D. (1983) Acta Cryst. A39, 158-166) 
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.683
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             2308
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.593
_refine_diff_density_min         -0.530
_refine_diff_density_rms         0.131
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.891
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     572
_refine_ls_number_reflns         7286
_refine_ls_number_restraints     415
_refine_ls_restrained_S_all      0.868
_refine_ls_R_factor_all          0.2032
_refine_ls_R_factor_gt           0.0717
_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+0.0000P] where P==(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0800
_refine_ls_wR_factor_ref         0.1219
_reflns_number_gt                3248
_reflns_number_total             7286
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b208996c.txt
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        4518.4(7)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7114440
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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
Ru1 Ru -0.00788(10) -0.14619(4) -0.26003(10) 0.0265(3) Uani 1 1 d U
Ru2 Ru -0.19267(10) -0.16102(3) 0.05708(9) 0.0173(3) Uani 1 1 d U
Ru3 Ru -0.39304(10) -0.05196(3) -0.28815(9) 0.0180(3) Uani 1 1 d U
Si1 Si 0.0000 0.0000 0.0000 0.0266(14) Uani 1 2 d SU
Na1 Na -0.1311(4) -0.08177(15) -0.1093(4) 0.0207(10) Uani 1 1 d U
F1 F 0.0477(6) -0.0541(2) 0.0283(6) 0.0266(16) Uani 1 1 d U
F2 F -0.0452(6) -0.0131(2) -0.1333(6) 0.0245(17) Uani 1 1 d U
F3 F -0.1251(6) -0.0170(2) 0.0069(6) 0.0283(17) Uani 1 1 d U
O1 O -0.0762(7) -0.1539(3) -0.1341(7) 0.0185(17) Uani 1 1 d U
O2 O -0.0383(7) -0.2155(3) -0.2687(7) 0.024(2) Uani 1 1 d U
O3 O -0.2764(7) -0.1168(2) -0.0737(7) 0.0178(16) Uani 1 1 d U
O4 O -0.3528(7) -0.1880(3) 0.0046(7) 0.0202(19) Uani 1 1 d U
O5 O -0.2401(7) -0.0833(3) -0.2877(7) 0.0193(17) Uani 1 1 d U
O6 O -0.4436(7) -0.0817(3) -0.4376(7) 0.0196(19) Uani 1 1 d U
N1 N -0.1718(8) -0.2054(3) -0.0637(8) 0.015(2) Uani 1 1 d U
N2 N -0.4305(9) -0.1170(3) -0.2347(9) 0.017(2) Uani 1 1 d U
N3 N -0.1789(9) -0.1428(3) -0.3714(9) 0.023(2) Uani 1 1 d U
C1 C -0.1176(12) -0.1951(4) -0.1322(10) 0.021(3) Uani 1 1 d U
C2 C -0.0925(11) -0.2289(4) -0.2022(11) 0.021(3) Uani 1 1 d U
C3 C -0.1228(11) -0.2736(4) -0.1936(11) 0.023(3) Uani 1 1 d U
H3 H -0.1043 -0.2967 -0.2357 0.028 Uiso 1 1 calc R
C4 C -0.1809(13) -0.2841(4) -0.1222(13) 0.039(4) Uani 1 1 d U
H4 H -0.2036 -0.3145 -0.1163 0.047 Uiso 1 1 calc R
C5 C -0.2054(12) -0.2499(4) -0.0595(12) 0.031(4) Uani 1 1 d U
H5 H -0.2466 -0.2574 -0.0124 0.037 Uiso 1 1 calc R
C6 C -0.3707(12) -0.1351(4) -0.1358(11) 0.016(3) Uani 1 1 d U
C7 C -0.4187(12) -0.1742(4) -0.0962(11) 0.014(3) Uani 1 1 d U
C8 C -0.5174(12) -0.1927(4) -0.1562(11) 0.025(3) Uani 1 1 d U
H8 H -0.5489 -0.2174 -0.1289 0.030 Uiso 1 1 calc R
C9 C -0.5736(11) -0.1747(4) -0.2607(11) 0.022(3) Uani 1 1 d U
H9 H -0.6422 -0.1880 -0.3063 0.026 Uiso 1 1 calc R
C10 C -0.5279(11) -0.1372(4) -0.2967(11) 0.021(3) Uani 1 1 d U
H10 H -0.5665 -0.1254 -0.3674 0.025 Uiso 1 1 calc R
C11 C -0.2574(11) -0.1126(4) -0.3650(11) 0.017(3) Uani 1 1 d U
C12 C -0.3679(11) -0.1130(4) -0.4485(11) 0.016(3) Uani 1 1 d U
C13 C -0.3923(12) -0.1419(4) -0.5339(10) 0.026(3) Uani 1 1 d U
H13 H -0.4637 -0.1409 -0.5905 0.031 Uiso 1 1 calc R
C14 C -0.3081(13) -0.1739(4) -0.5368(11) 0.030(3) Uani 1 1 d U
H14 H -0.3238 -0.1957 -0.5938 0.035 Uiso 1 1 calc R
C15 C -0.2053(14) -0.1728(4) -0.4574(12) 0.031(3) Uani 1 1 d U
H15 H -0.1489 -0.1937 -0.4614 0.038 Uiso 1 1 calc R
C16 C 0.0484(13) -0.1048(6) -0.3705(14) 0.045(4) Uani 1 1 d U
C17 C 0.1098(12) -0.1452(5) -0.3483(12) 0.044(3) Uani 1 1 d U
H17 H 0.1126 -0.1636 -0.4073 0.052 Uiso 1 1 calc R
C18 C 0.1686(11) -0.1597(5) -0.2392(12) 0.036(3) Uani 1 1 d U
H18 H 0.2094 -0.1876 -0.2266 0.043 Uiso 1 1 calc R
C19 C 0.1664(12) -0.1327(5) -0.1493(12) 0.031(3) Uani 1 1 d U
C20 C 0.1036(11) -0.0914(5) -0.1742(13) 0.033(3) Uani 1 1 d U
H20 H 0.0998 -0.0727 -0.1159 0.040 Uiso 1 1 calc R
C21 C 0.0483(12) -0.0775(5) -0.2800(13) 0.040(3) Uani 1 1 d U
H21 H 0.0095 -0.0492 -0.2929 0.048 Uiso 1 1 calc R
C22 C -0.0193(14) -0.0916(6) -0.4876(13) 0.074(6) Uani 1 1 d U
H22A H 0.0226 -0.0686 -0.5131 0.110 Uiso 1 1 calc R
H22B H -0.0928 -0.0792 -0.4904 0.110 Uiso 1 1 calc R
H22C H -0.0311 -0.1185 -0.5344 0.110 Uiso 1 1 calc R
C23 C 0.2187(12) -0.1483(5) -0.0352(12) 0.036(3) Uani 1 1 d U
H23 H 0.1647 -0.1391 0.0028 0.043 Uiso 1 1 calc R
C24 C 0.3286(13) -0.1232(5) 0.0239(13) 0.059(5) Uani 1 1 d U
H24A H 0.3870 -0.1324 -0.0067 0.088 Uiso 1 1 calc R
H24B H 0.3536 -0.1308 0.1017 0.088 Uiso 1 1 calc R
H24C H 0.3159 -0.0904 0.0146 0.088 Uiso 1 1 calc R
C25 C 0.2305(13) -0.1998(5) -0.0212(12) 0.044(4) Uani 1 1 d U
H25A H 0.1597 -0.2145 -0.0654 0.067 Uiso 1 1 calc R
H25B H 0.2467 -0.2077 0.0557 0.067 Uiso 1 1 calc R
H25C H 0.2926 -0.2105 -0.0451 0.067 Uiso 1 1 calc R
C26 C -0.0333(12) -0.1880(4) 0.1719(11) 0.023(3) Uani 1 1 d U
C27 C -0.1237(11) -0.1948(4) 0.2133(11) 0.025(3) Uani 1 1 d U
H27 H -0.1370 -0.2244 0.2354 0.030 Uiso 1 1 calc R
C28 C -0.1931(11) -0.1592(4) 0.2220(10) 0.024(3) Uani 1 1 d U
H28 H -0.2529 -0.1654 0.2495 0.028 Uiso 1 1 calc R
C29 C -0.1780(11) -0.1144(4) 0.1916(10) 0.018(2) Uani 1 1 d U
C30 C -0.0870(11) -0.1066(4) 0.1511(10) 0.023(2) Uani 1 1 d U
H30 H -0.0748 -0.0768 0.1291 0.027 Uiso 1 1 calc R
C31 C -0.0155(11) -0.1418(4) 0.1429(10) 0.023(2) Uani 1 1 d U
H31 H 0.0460 -0.1353 0.1180 0.027 Uiso 1 1 calc R
C32 C 0.0395(11) -0.2260(4) 0.1532(12) 0.035(4) Uani 1 1 d U
H32A H 0.0710 -0.2169 0.0968 0.053 Uiso 1 1 calc R
H32B H -0.0067 -0.2534 0.1296 0.053 Uiso 1 1 calc R
H32C H 0.1015 -0.2324 0.2213 0.053 Uiso 1 1 calc R
C33 C -0.2587(12) -0.0752(5) 0.1849(12) 0.032(4) Uani 1 1 d U
H33 H -0.2739 -0.0616 0.1109 0.038 Uiso 1 1 calc R
C34 C -0.3710(12) -0.0900(5) 0.1879(13) 0.041(4) Uani 1 1 d U
H34A H -0.3905 -0.1195 0.1517 0.062 Uiso 1 1 calc R
H34B H -0.4286 -0.0675 0.1501 0.062 Uiso 1 1 calc R
H34C H -0.3680 -0.0927 0.2639 0.062 Uiso 1 1 calc R
C35 C -0.2041(13) -0.0376(5) 0.2647(13) 0.052(5) Uani 1 1 d U
H35A H -0.1915 -0.0482 0.3393 0.078 Uiso 1 1 calc R
H35B H -0.2540 -0.0110 0.2495 0.078 Uiso 1 1 calc R
H35C H -0.1314 -0.0293 0.2570 0.078 Uiso 1 1 calc R
C36 C -0.4815(12) -0.0231(4) -0.1847(11) 0.020(3) Uani 1 1 d U
C37 C -0.5419(11) -0.0124(4) -0.2975(11) 0.019(2) Uani 1 1 d U
H37 H -0.6192 -0.0206 -0.3305 0.023 Uiso 1 1 calc R
C38 C -0.4822(11) 0.0111(4) -0.3586(11) 0.020(2) Uani 1 1 d U
H38 H -0.5223 0.0197 -0.4318 0.024 Uiso 1 1 calc R
C39 C -0.3661(12) 0.0218(4) -0.3136(11) 0.021(3) Uani 1 1 d U
C40 C -0.3115(12) 0.0088(4) -0.2043(11) 0.025(3) Uani 1 1 d U
H40 H -0.2322 0.0136 -0.1725 0.030 Uiso 1 1 calc R
C41 C -0.3696(12) -0.0110(4) -0.1408(11) 0.022(3) Uani 1 1 d U
H41 H -0.3307 -0.0162 -0.0654 0.027 Uiso 1 1 calc R
C42 C -0.5452(11) -0.0483(4) -0.1192(11) 0.031(4) Uani 1 1 d U
H42A H -0.4905 -0.0610 -0.0527 0.046 Uiso 1 1 calc R
H42B H -0.5901 -0.0730 -0.1636 0.046 Uiso 1 1 calc R
H42C H -0.5955 -0.0271 -0.0997 0.046 Uiso 1 1 calc R
C43 C -0.3043(12) 0.0455(4) -0.3815(12) 0.037(4) Uani 1 1 d U
H43 H -0.3626 0.0548 -0.4519 0.044 Uiso 1 1 calc R
C44 C -0.2468(13) 0.0882(5) -0.3256(14) 0.062(6) Uani 1 1 d U
H44A H -0.3035 0.1089 -0.3149 0.094 Uiso 1 1 calc R
H44B H -0.2084 0.1031 -0.3710 0.094 Uiso 1 1 calc R
H44C H -0.1910 0.0805 -0.2547 0.094 Uiso 1 1 calc R
C45 C -0.2200(12) 0.0143(5) -0.4090(13) 0.043(4) Uani 1 1 d U
H45A H -0.1900 0.0297 -0.4603 0.064 Uiso 1 1 calc R
H45B H -0.2585 -0.0138 -0.4423 0.064 Uiso 1 1 calc R
H45C H -0.1576 0.0069 -0.3422 0.064 Uiso 1 1 calc R
O7 O 0.1320(9) -0.2611(4) -0.3192(10) 0.079(5) Uani 1 1 d D
H7A H 0.071(10) -0.240(4) -0.322(15) 0.119 Uiso 1 1 d D
H7B H 0.098(11) -0.289(4) -0.355(14) 0.119 Uiso 1 1 d 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 '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
O2 Ru1 O1 79.6(3) . .
O2 Ru1 N3 83.4(4) . .
O1 Ru1 N3 87.5(3) . .
O2 Ru1 C17 97.5(5) . .
O1 Ru1 C17 161.7(5) . .
N3 Ru1 C17 110.3(5) . .
O2 Ru1 C18 89.3(5) . .
O1 Ru1 C18 123.2(4) . .
N3 Ru1 C18 146.7(5) . .
C17 Ru1 C18 38.6(5) . .
O2 Ru1 C16 127.6(5) . .
O1 Ru1 C16 152.1(5) . .
N3 Ru1 C16 90.0(5) . .
C17 Ru1 C16 37.6(5) . .
C18 Ru1 C16 69.1(5) . .
O2 Ru1 C20 146.2(4) . .
O1 Ru1 C20 92.2(4) . .
N3 Ru1 C20 129.4(5) . .
C17 Ru1 C20 80.1(6) . .
C18 Ru1 C20 67.7(5) . .
C16 Ru1 C20 68.3(6) . .
O2 Ru1 C21 165.0(5) . .
O1 Ru1 C21 115.1(5) . .
N3 Ru1 C21 99.5(5) . .
C17 Ru1 C21 67.6(6) . .
C18 Ru1 C21 80.2(5) . .
C16 Ru1 C21 38.2(5) . .
C20 Ru1 C21 36.9(5) . .
O2 Ru1 C19 109.6(4) . .
O1 Ru1 C19 94.7(4) . .
N3 Ru1 C19 167.0(4) . .
C17 Ru1 C19 69.0(5) . .
C18 Ru1 C19 37.9(5) . .
C16 Ru1 C19 82.1(6) . .
C20 Ru1 C19 37.8(4) . .
C21 Ru1 C19 67.9(5) . .
O2 Ru1 Na1 117.6(2) . .
O1 Ru1 Na1 40.3(2) . .
N3 Ru1 Na1 79.8(3) . .
C17 Ru1 Na1 144.6(4) . .
C18 Ru1 Na1 131.4(4) . .
C16 Ru1 Na1 112.0(5) . .
C20 Ru1 Na1 68.5(4) . .
C21 Ru1 Na1 77.4(4) . .
C19 Ru1 Na1 93.6(4) . .
O4 Ru2 O3 78.7(3) . .
O4 Ru2 N1 82.3(3) . .
O3 Ru2 N1 86.2(3) . .
O4 Ru2 C28 90.7(4) . .
O3 Ru2 C28 128.4(4) . .
N1 Ru2 C28 142.7(4) . .
O4 Ru2 C27 100.0(4) . .
O3 Ru2 C27 165.9(4) . .
N1 Ru2 C27 107.6(4) . .
C28 Ru2 C27 37.6(4) . .
O4 Ru2 C30 144.7(4) . .
O3 Ru2 C30 92.5(4) . .
N1 Ru2 C30 131.7(4) . .
C28 Ru2 C30 67.9(5) . .
C27 Ru2 C30 80.4(5) . .
O4 Ru2 C29 108.7(4) . .
O3 Ru2 C29 98.3(4) . .
N1 Ru2 C29 168.7(4) . .
C28 Ru2 C29 37.9(4) . .
C27 Ru2 C29 68.6(5) . .
C30 Ru2 C29 38.2(4) . .
O4 Ru2 C31 167.9(4) . .
O3 Ru2 C31 113.2(4) . .
N1 Ru2 C31 100.4(4) . .
C28 Ru2 C31 80.0(4) . .
C27 Ru2 C31 67.9(5) . .
C30 Ru2 C31 37.2(4) . .
C29 Ru2 C31 68.4(5) . .
O4 Ru2 C26 130.6(4) . .
O3 Ru2 C26 149.1(4) . .
N1 Ru2 C26 88.4(4) . .
C28 Ru2 C26 68.7(5) . .
C27 Ru2 C26 38.0(4) . .
C30 Ru2 C26 68.9(5) . .
C29 Ru2 C26 82.4(5) . .
C31 Ru2 C26 38.4(4) . .
O4 Ru2 Na1 117.0(3) . .
O3 Ru2 Na1 40.0(2) . .
N1 Ru2 Na1 80.9(3) . .
C28 Ru2 Na1 133.5(3) . .
C27 Ru2 Na1 143.0(4) . .
C30 Ru2 Na1 68.4(3) . .
C29 Ru2 Na1 95.9(3) . .
C31 Ru2 Na1 75.2(3) . .
C26 Ru2 Na1 109.1(3) . .
O6 Ru3 O5 78.9(3) . .
O6 Ru3 N2 83.9(4) . .
O5 Ru3 N2 84.7(3) . .
O6 Ru3 C40 141.5(4) . .
O5 Ru3 C40 94.8(4) . .
N2 Ru3 C40 133.8(5) . .
O6 Ru3 C37 101.0(4) . .
O5 Ru3 C37 172.6(4) . .
N2 Ru3 C37 102.7(4) . .
C40 Ru3 C37 80.6(5) . .
O6 Ru3 C36 134.3(4) . .
O5 Ru3 C36 144.2(4) . .
N2 Ru3 C36 86.3(4) . .
C40 Ru3 C36 67.6(5) . .
C37 Ru3 C36 38.7(5) . .
O6 Ru3 C41 168.1(4) . .
O5 Ru3 C41 112.2(4) . .
N2 Ru3 C41 100.7(4) . .
C40 Ru3 C41 37.4(4) . .
C37 Ru3 C41 67.4(5) . .
C36 Ru3 C41 36.5(4) . .
O6 Ru3 C38 90.7(4) . .
O5 Ru3 C38 134.3(4) . .
N2 Ru3 C38 138.8(4) . .
C40 Ru3 C38 66.6(5) . .
C37 Ru3 C38 38.4(4) . .
C36 Ru3 C38 68.7(4) . .
C41 Ru3 C38 78.6(5) . .
O6 Ru3 C39 106.9(4) . .
O5 Ru3 C39 103.9(4) . .
N2 Ru3 C39 167.2(4) . .
C40 Ru3 C39 37.3(5) . .
C37 Ru3 C39 68.9(5) . .
C36 Ru3 C39 81.2(4) . .
C41 Ru3 C39 67.4(5) . .
C38 Ru3 C39 37.0(4) . .
O6 Ru3 Na1 117.3(2) . .
O5 Ru3 Na1 39.9(2) . .
N2 Ru3 Na1 79.4(3) . .
C40 Ru3 Na1 71.7(4) . .
C37 Ru3 Na1 141.5(4) . .
C36 Ru3 Na1 104.4(4) . .
C41 Ru3 Na1 74.4(4) . .
C38 Ru3 Na1 137.1(4) . .
C39 Ru3 Na1 101.0(4) . .
F3 Si1 F3 180.0(6) 3 .
F3 Si1 F2 89.4(3) 3 3
F3 Si1 F2 90.6(3) . 3
F3 Si1 F2 90.6(3) 3 .
F3 Si1 F2 89.4(3) . .
F2 Si1 F2 180.0(6) 3 .
F3 Si1 F1 91.3(3) 3 .
F3 Si1 F1 88.7(3) . .
F2 Si1 F1 91.1(3) 3 .
F2 Si1 F1 88.9(3) . .
F3 Si1 F1 88.7(3) 3 3
F3 Si1 F1 91.3(3) . 3
F2 Si1 F1 88.9(3) 3 3
F2 Si1 F1 91.1(3) . 3
F1 Si1 F1 180.0(8) . 3
F3 Si1 Na1 53.9(2) 3 3
F3 Si1 Na1 126.1(2) . 3
F2 Si1 Na1 51.9(2) 3 3
F2 Si1 Na1 128.1(2) . 3
F1 Si1 Na1 123.7(2) . 3
F1 Si1 Na1 56.3(2) 3 3
F3 Si1 Na1 126.1(2) 3 .
F3 Si1 Na1 53.9(2) . .
F2 Si1 Na1 128.1(2) 3 .
F2 Si1 Na1 51.9(2) . .
F1 Si1 Na1 56.3(2) . .
F1 Si1 Na1 123.7(2) 3 .
Na1 Si1 Na1 180.00(10) 3 .
O5 Na1 O3 87.2(3) . .
O5 Na1 O1 86.8(3) . .
O3 Na1 O1 84.7(3) . .
O5 Na1 F2 91.5(3) . .
O3 Na1 F2 148.0(3) . .
O1 Na1 F2 127.2(3) . .
O5 Na1 F3 122.5(3) . .
O3 Na1 F3 95.1(3) . .
O1 Na1 F3 150.7(4) . .
F2 Na1 F3 59.2(3) . .
O5 Na1 F1 146.3(3) . .
O3 Na1 F1 126.2(3) . .
O1 Na1 F1 99.4(3) . .
F2 Na1 F1 58.3(3) . .
F3 Na1 F1 57.4(3) . .
O5 Na1 Si1 123.4(3) . .
O3 Na1 Si1 128.2(3) . .
O1 Na1 Si1 132.1(3) . .
F2 Na1 Si1 34.07(19) . .
F3 Na1 Si1 34.07(17) . .
F1 Na1 Si1 34.57(17) . .
O5 Na1 Ru2 116.5(3) . .
O3 Na1 Ru2 36.9(2) . .
O1 Na1 Ru2 66.5(2) . .
F2 Na1 Ru2 150.7(3) . .
F3 Na1 Ru2 96.2(2) . .
F1 Na1 Ru2 96.1(2) . .
Si1 Na1 Ru2 116.68(16) . .
O5 Na1 Ru3 36.9(2) . .
O3 Na1 Ru3 66.8(2) . .
O1 Na1 Ru3 113.9(3) . .
F2 Na1 Ru3 93.8(2) . .
F3 Na1 Ru3 92.6(2) . .
F1 Na1 Ru3 145.9(2) . .
Si1 Na1 Ru3 111.36(14) . .
Ru2 Na1 Ru3 103.54(12) . .
O5 Na1 Ru1 68.7(2) . .
O3 Na1 Ru1 114.2(3) . .
O1 Na1 Ru1 36.40(19) . .
F2 Na1 Ru1 94.8(2) . .
F3 Na1 Ru1 149.8(2) . .
F1 Na1 Ru1 97.0(2) . .
Si1 Na1 Ru1 115.73(14) . .
Ru2 Na1 Ru1 102.91(12) . .
Ru3 Na1 Ru1 105.26(14) . .
Si1 F1 Na1 89.1(3) . .
Si1 F2 Na1 94.1(3) . .
Si1 F3 Na1 92.0(3) . .
C1 O1 Ru1 112.3(7) . .
C1 O1 Na1 135.2(7) . .
Ru1 O1 Na1 103.3(3) . .
C2 O2 Ru1 112.6(7) . .
C6 O3 Ru2 110.2(7) . .
C6 O3 Na1 133.1(8) . .
Ru2 O3 Na1 103.1(4) . .
C7 O4 Ru2 114.7(7) . .
C11 O5 Ru3 111.9(8) . .
C11 O5 Na1 134.4(8) . .
Ru3 O5 Na1 103.2(3) . .
C12 O6 Ru3 112.7(8) . .
C1 N1 C5 118.3(11) . .
C1 N1 Ru2 125.2(8) . .
C5 N1 Ru2 116.0(8) . .
C10 N2 C6 119.5(11) . .
C10 N2 Ru3 116.8(9) . .
C6 N2 Ru3 123.0(9) . .
C11 N3 C15 119.5(12) . .
C11 N3 Ru1 124.9(9) . .
C15 N3 Ru1 115.6(9) . .
O1 C1 N1 121.0(11) . .
O1 C1 C2 116.5(11) . .
N1 C1 C2 122.3(12) . .
O2 C2 C3 123.5(11) . .
O2 C2 C1 118.1(11) . .
C3 C2 C1 118.4(12) . .
C2 C3 C4 119.0(12) . .
C5 C4 C3 119.8(12) . .
N1 C5 C4 122.1(12) . .
O3 C6 N2 121.4(11) . .
O3 C6 C7 119.9(12) . .
N2 C6 C7 118.5(13) . .
C8 C7 O4 126.0(12) . .
C8 C7 C6 121.4(13) . .
O4 C7 C6 112.6(12) . .
C7 C8 C9 118.4(12) . .
C10 C9 C8 119.6(13) . .
N2 C10 C9 122.4(13) . .
O5 C11 N3 123.7(13) . .
O5 C11 C12 117.4(11) . .
N3 C11 C12 118.9(12) . .
C13 C12 O6 122.5(13) . .
C13 C12 C11 121.2(12) . .
O6 C12 C11 116.2(11) . .
C12 C13 C14 118.2(14) . .
C15 C14 C13 119.3(13) . .
C14 C15 N3 122.8(13) . .
C17 C16 C21 117.6(15) . .
C17 C16 C22 120.5(17) . .
C21 C16 C22 121.8(16) . .
C17 C16 Ru1 70.4(8) . .
C21 C16 Ru1 71.4(8) . .
C22 C16 Ru1 127.5(11) . .
C16 C17 C18 121.8(15) . .
C16 C17 Ru1 72.1(8) . .
C18 C17 Ru1 71.5(8) . .
C19 C18 C17 120.3(14) . .
C19 C18 Ru1 72.6(8) . .
C17 C18 Ru1 69.9(8) . .
C18 C19 C20 116.8(14) . .
C18 C19 C23 121.8(13) . .
C20 C19 C23 121.2(14) . .
C18 C19 Ru1 69.6(8) . .
C20 C19 Ru1 69.9(8) . .
C23 C19 Ru1 127.3(9) . .
C21 C20 C19 122.3(15) . .
C21 C20 Ru1 71.7(9) . .
C19 C20 Ru1 72.3(8) . .
C20 C21 C16 121.2(15) . .
C20 C21 Ru1 71.4(8) . .
C16 C21 Ru1 70.5(9) . .
C19 C23 C24 112.1(12) . .
C19 C23 C25 114.9(13) . .
C24 C23 C25 112.7(12) . .
C27 C26 C31 116.3(12) . .
C27 C26 C32 123.8(11) . .
C31 C26 C32 119.9(11) . .
C27 C26 Ru2 69.6(8) . .
C31 C26 Ru2 70.7(7) . .
C32 C26 Ru2 128.0(10) . .
C28 C27 C26 121.6(12) . .
C28 C27 Ru2 70.6(7) . .
C26 C27 Ru2 72.4(7) . .
C27 C28 C29 122.4(11) . .
C27 C28 Ru2 71.9(7) . .
C29 C28 Ru2 72.4(7) . .
C28 C29 C30 116.9(12) . .
C28 C29 C33 125.4(11) . .
C30 C29 C33 117.2(11) . .
C28 C29 Ru2 69.7(7) . .
C30 C29 Ru2 70.5(7) . .
C33 C29 Ru2 123.8(9) . .
C31 C30 C29 121.6(11) . .
C31 C30 Ru2 72.4(7) . .
C29 C30 Ru2 71.3(7) . .
C30 C31 C26 121.1(11) . .
C30 C31 Ru2 70.4(7) . .
C26 C31 Ru2 70.9(7) . .
C34 C33 C35 114.3(12) . .
C34 C33 C29 113.2(11) . .
C35 C33 C29 112.0(12) . .
C41 C36 C37 118.9(12) . .
C41 C36 C42 122.8(12) . .
C37 C36 C42 118.3(13) . .
C41 C36 Ru3 72.5(7) . .
C37 C36 Ru3 70.1(7) . .
C42 C36 Ru3 128.1(8) . .
C38 C37 C36 118.3(13) . .
C38 C37 Ru3 72.0(7) . .
C36 C37 Ru3 71.2(7) . .
C39 C38 C37 122.2(13) . .
C39 C38 Ru3 73.0(7) . .
C37 C38 Ru3 69.5(7) . .
C38 C39 C40 116.3(12) . .
C38 C39 C43 121.1(13) . .
C40 C39 C43 122.7(13) . .
C38 C39 Ru3 70.0(7) . .
C40 C39 Ru3 68.4(7) . .
C43 C39 Ru3 131.3(8) . .
C41 C40 C39 122.4(14) . .
C41 C40 Ru3 72.7(7) . .
C39 C40 Ru3 74.2(8) . .
C36 C41 C40 121.6(13) . .
C36 C41 Ru3 71.1(7) . .
C40 C41 Ru3 69.9(8) . .
C44 C43 C39 110.8(12) . .
C44 C43 C45 110.9(12) . .
C39 C43 C45 112.7(10) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ru1 O2 2.070(8) .
Ru1 O1 2.099(7) .
Ru1 N3 2.150(11) .
Ru1 C17 2.151(13) .
Ru1 C18 2.173(13) .
Ru1 C16 2.173(14) .
Ru1 C20 2.181(14) .
Ru1 C21 2.185(14) .
Ru1 C19 2.212(15) .
Ru1 Na1 3.442(5) .
Ru2 O4 2.049(8) .
Ru2 O3 2.119(8) .
Ru2 N1 2.125(10) .
Ru2 C28 2.149(12) .
Ru2 C27 2.165(13) .
Ru2 C30 2.174(12) .
Ru2 C29 2.183(12) .
Ru2 C31 2.199(13) .
Ru2 C26 2.202(13) .
Ru2 Na1 3.440(5) .
Ru3 O6 2.030(8) .
Ru3 O5 2.124(8) .
Ru3 N2 2.141(9) .
Ru3 C40 2.163(13) .
Ru3 C37 2.168(12) .
Ru3 C36 2.182(12) .
Ru3 C41 2.200(13) .
Ru3 C38 2.201(12) .
Ru3 C39 2.239(12) .
Ru3 Na1 3.441(5) .
Si1 F3 1.676(7) 3
Si1 F3 1.676(7) .
Si1 F2 1.680(7) 3
Si1 F2 1.680(7) .
Si1 F1 1.697(7) .
Si1 F1 1.697(7) 3
Si1 Na1 2.990(5) 3
Si1 Na1 2.990(5) .
Na1 O5 2.266(10) .
Na1 O3 2.271(9) .
Na1 O1 2.286(9) .
Na1 F2 2.358(8) .
Na1 F3 2.419(8) .
Na1 F1 2.489(8) .
O1 C1 1.323(13) .
O2 C2 1.325(13) .
O3 C6 1.304(14) .
O4 C7 1.356(14) .
O5 C11 1.287(13) .
O6 C12 1.363(13) .
N1 C1 1.323(13) .
N1 C5 1.382(14) .
N2 C10 1.354(15) .
N2 C6 1.362(15) .
N3 C11 1.348(14) .
N3 C15 1.376(16) .
C1 C2 1.453(16) .
C2 C3 1.382(16) .
C3 C4 1.394(16) .
C4 C5 1.393(16) .
C6 C7 1.469(15) .
C7 C8 1.338(16) .
C8 C9 1.409(17) .
C9 C10 1.394(15) .
C11 C12 1.446(17) .
C12 C13 1.351(16) .
C13 C14 1.423(17) .
C14 C15 1.355(18) .
C16 C17 1.393(19) .
C16 C21 1.43(2) .
C16 C22 1.53(2) .
C17 C18 1.428(18) .
C18 C19 1.423(18) .
C19 C20 1.425(17) .
C19 C23 1.481(18) .
C20 C21 1.380(19) .
C23 C24 1.524(19) .
C23 C25 1.527(17) .
C26 C27 1.421(16) .
C26 C31 1.448(16) .
C26 C32 1.514(16) .
C27 C28 1.389(16) .
C28 C29 1.408(16) .
C29 C30 1.426(15) .
C29 C33 1.517(16) .
C30 C31 1.396(16) .
C33 C34 1.485(16) .
C33 C35 1.514(17) .
C36 C41 1.371(16) .
C36 C37 1.443(17) .
C36 C42 1.540(15) .
C37 C38 1.439(15) .
C38 C39 1.409(16) .
C39 C40 1.411(18) .
C39 C43 1.524(16) .
C40 C41 1.398(16) .
C43 C44 1.508(18) .
C43 C45 1.530(16) .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O7 H7A O2 0.98(10) 1.87(12) 2.780(12) 153(16) .
O7 H7B O4 0.98(10) 2.22(16) 2.798(13) 116(12) 4_655
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139184969
