#------------------------------------------------------------------------------
#$Date: 2016-03-23 02:40:15 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179198 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/36/4313664.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_4313664
loop_
_publ_author_name
'Piotr Smoleński'
'Florian P. Pruchnik'
'Zbigniew Ciunik'
'Tadeusz Lis'
_publ_contact_author
;
Florian P. Pruchnik
Faculty of Chemistry, University of Wroclaw,
14. F. Joliot-Curie Street, 50-383 Wroclaw,
Poland
;
_publ_contact_author_email       pruchnik@wchuwr.chem.uni.wroc.pl
_publ_section_title
;
 New Rhodium(III) and Ruthenium(II) Water-Soluble Complexes with
 3,5-Diaza-1-methyl-1-azonia-7-phosphatricyclo[3.3.1.13,7]decane
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3318
_journal_page_last               3322
_journal_paper_doi               10.1021/ic034044v
_journal_volume                  42
_journal_year                    2003
_chemical_formula_moiety         '[RuI2{P(CH2)6N2NCH3}3(H2O)]I3.2H2O'
_chemical_formula_sum            'C21 H51 I5 N9 O3 P3 Ru'
_chemical_formula_weight         1306.19
_chemical_name_common
;
aquatris{diazamethylazoniaphosphaadamantane}
-diiodoruthenium(II)triiodide dihydrate
;
_chemical_name_systematic
;
    (OC-6-13)-aqua{tris(3,5-diaza-1-methyl-1-azonia-7
    -phosphatricyclo[3.3.1.1^3,7]decane}diiodoruthenium(II)
    -triiodide-water (1/2)
;
_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                 92.824(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.6234(11)
_cell_length_b                   15.3353(9)
_cell_length_c                   18.1723(12)
_cell_measurement_reflns_used    3200
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.41
_cell_measurement_theta_min      3.28
_cell_volume                     3791.9(5)
_computing_cell_refinement       'Oxford Diffraction (Poland) Sp. z o.o'
_computing_data_collection       'Oxford Diffraction (Poland) Sp. z o.o'
_computing_data_reduction        'Oxford Diffraction (Poland) Sp. z o.o'
_computing_molecular_graphics    'SHELXTL-NT V5.1, Bruker AXS 1999'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.901
_diffrn_measured_fraction_theta_max 0.901
_diffrn_measurement_device_type  'Kuma KM4CCD'
_diffrn_measurement_method       'ω scan'
_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  0.0320
_diffrn_reflns_av_sigmaI/netI    0.0389
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            25592
_diffrn_reflns_theta_full        28.41
_diffrn_reflns_theta_max         28.41
_diffrn_reflns_theta_min         3.28
_diffrn_standards_number         'none (area detector data)'
_exptl_absorpt_coefficient_mu    4.649
_exptl_absorpt_correction_type   |Fo|-|Fc|
_exptl_crystal_density_diffrn    2.288
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2472
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.301
_refine_diff_density_min         -0.986
_refine_diff_density_rms         0.168
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     382
_refine_ls_number_reflns         8911
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0456
_refine_ls_R_factor_gt           0.0315
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0319P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0627
_refine_ls_wR_factor_ref         0.0672
_reflns_number_gt                7428
_reflns_number_total             8911
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic034044vsi20030326_081136_3.cif
_cod_data_source_block           sm3abs
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0319P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0319P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4313664
#BEGIN Tags that were not found in dictionaries:
_exptl_absorpt_correction_a_min  0.73269
_exptl_absorpt_correction_a_max  1.51202
#END Tags that were not found in dictionaries
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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru -0.00006(2) 0.26072(2) 0.235373(17) 0.01093(7) Uani 1 d . . .
I1 I 0.198038(18) 0.246283(17) 0.251825(14) 0.01501(6) Uani 1 d . . .
I2 I -0.197044(18) 0.287250(18) 0.218097(15) 0.01786(7) Uani 1 d . . .
I3 I 0.49992(2) 0.167903(18) 0.232334(15) 0.02136(7) Uani 1 d . . .
I4 I -0.29669(2) 0.531964(18) 0.534972(16) 0.02173(7) Uani 1 d . . .
I5 I 0.32159(2) 0.533808(18) -0.006859(16) 0.02365(7) Uani 1 d . . .
O1W O 0.0209(2) 0.40299(17) 0.24123(16) 0.0179(6) Uani 1 d . . .
O2W O 0.1870(2) 0.5001(2) 0.2807(2) 0.0326(8) Uani 1 d . . .
O3W O -0.1246(2) 0.5045(2) 0.1775(2) 0.0366(9) Uani 1 d . . .
P1A P 0.02331(7) 0.27925(7) 0.10917(6) 0.0119(2) Uani 1 d . . .
N1A N -0.0581(2) 0.2917(2) -0.03515(18) 0.0135(7) Uani 1 d . . .
N2A N 0.1178(2) 0.2528(2) -0.02071(18) 0.0146(7) Uani 1 d . . .
N3A N 0.0658(2) 0.4019(2) 0.00282(18) 0.0141(7) Uani 1 d . . .
C1A C -0.0824(3) 0.2676(3) 0.0420(2) 0.0145(8) Uani 1 d . . .
H1A1 H -0.1056 0.2064 0.0423 0.017 Uiso 1 calc R . .
H1A2 H -0.1368 0.3051 0.0575 0.017 Uiso 1 calc R . .
C2A C 0.1174(3) 0.2220(3) 0.0562(2) 0.0154(8) Uani 1 d . . .
H2A1 H 0.1831 0.2318 0.0805 0.018 Uiso 1 calc R . .
H2A2 H 0.1041 0.1586 0.0565 0.018 Uiso 1 calc R . .
C3A C 0.0560(3) 0.3921(3) 0.0830(2) 0.0166(9) Uani 1 d . . .
H3A1 H 0.0047 0.4325 0.0991 0.020 Uiso 1 calc R . .
H3A2 H 0.1189 0.4084 0.1090 0.020 Uiso 1 calc R . .
C4A C -0.1460(3) 0.2806(3) -0.0863(2) 0.0184(9) Uani 1 d . . .
H4A1 H -0.1681 0.2199 -0.0851 0.028 Uiso 1 calc R . .
H4A2 H -0.1290 0.2958 -0.1364 0.028 Uiso 1 calc R . .
H4A3 H -0.1988 0.3189 -0.0709 0.028 Uiso 1 calc R . .
C5A C 0.0270(3) 0.2353(3) -0.0614(2) 0.0140(8) Uani 1 d . . .
H5A1 H 0.0101 0.1730 -0.0560 0.017 Uiso 1 calc R . .
H5A2 H 0.0356 0.2468 -0.1143 0.017 Uiso 1 calc R . .
C6A C -0.0254(3) 0.3884(3) -0.0381(2) 0.0157(8) Uani 1 d . . .
H6A1 H -0.0182 0.4057 -0.0900 0.019 Uiso 1 calc R . .
H6A2 H -0.0766 0.4257 -0.0176 0.019 Uiso 1 calc R . .
C7A C 0.1432(3) 0.3456(2) -0.0248(2) 0.0152(8) Uani 1 d . . .
H7A1 H 0.1541 0.3612 -0.0767 0.018 Uiso 1 calc R . .
H7A2 H 0.2053 0.3562 0.0044 0.018 Uiso 1 calc R . .
P1B P -0.02264(7) 0.11685(7) 0.23218(6) 0.0133(2) Uani 1 d . . .
N1B N 0.0437(3) -0.0469(2) 0.28298(19) 0.0165(7) Uani 1 d . . .
N2B N -0.1352(3) -0.0289(2) 0.2598(2) 0.0207(8) Uani 1 d . . .
N3B N -0.0282(3) -0.0406(2) 0.15649(19) 0.0182(8) Uani 1 d . . .
C1B C 0.0652(3) 0.0496(2) 0.2887(2) 0.0161(8) Uani 1 d . . .
H1B1 H 0.1325 0.0606 0.2727 0.019 Uiso 1 calc R . .
H1B2 H 0.0629 0.0677 0.3409 0.019 Uiso 1 calc R . .
C2B C -0.1374(3) 0.0672(3) 0.2629(2) 0.0194(9) Uani 1 d . . .
H2B1 H -0.1479 0.0859 0.3140 0.023 Uiso 1 calc R . .
H2B2 H -0.1935 0.0887 0.2312 0.023 Uiso 1 calc R . .
C3B C -0.0149(3) 0.0542(3) 0.1456(2) 0.0192(9) Uani 1 d . . .
H3B1 H -0.0659 0.0755 0.1093 0.023 Uiso 1 calc R . .
H3B2 H 0.0501 0.0646 0.1251 0.023 Uiso 1 calc R . .
C4B C 0.1180(3) -0.0958(3) 0.3295(2) 0.0227(10) Uani 1 d . . .
H4B1 H 0.1838 -0.0836 0.3127 0.034 Uiso 1 calc R . .
H4B2 H 0.1046 -0.1584 0.3256 0.034 Uiso 1 calc R . .
H4B3 H 0.1144 -0.0775 0.3810 0.034 Uiso 1 calc R . .
C5B C -0.0609(3) -0.0665(3) 0.3085(2) 0.0204(9) Uani 1 d . . .
H5B1 H -0.0707 -0.1304 0.3105 0.024 Uiso 1 calc R . .
H5B2 H -0.0674 -0.0430 0.3587 0.024 Uiso 1 calc R . .
C6B C 0.0482(3) -0.0780(3) 0.2032(2) 0.0168(9) Uani 1 d . . .
H6B1 H 0.1127 -0.0621 0.1844 0.020 Uiso 1 calc R . .
H6B2 H 0.0424 -0.1423 0.2018 0.020 Uiso 1 calc R . .
C7B C -0.1254(3) -0.0612(3) 0.1847(2) 0.0210(9) Uani 1 d . . .
H7B1 H -0.1774 -0.0347 0.1518 0.025 Uiso 1 calc R . .
H7B2 H -0.1352 -0.1251 0.1840 0.025 Uiso 1 calc R . .
P1C P -0.02181(7) 0.27678(7) 0.36131(6) 0.0122(2) Uani 1 d . . .
N1C N 0.0603(2) 0.2894(2) 0.50520(18) 0.0126(7) Uani 1 d . . .
N2C N -0.0692(2) 0.3957(2) 0.46925(19) 0.0155(7) Uani 1 d . . .
N3C N -0.1130(2) 0.2437(2) 0.49148(19) 0.0151(7) Uani 1 d . . .
C1C C 0.0855(3) 0.2674(3) 0.4277(2) 0.0137(8) Uani 1 d . . .
H1C1 H 0.1112 0.2070 0.4265 0.016 Uiso 1 calc R . .
H1C2 H 0.1381 0.3070 0.4123 0.016 Uiso 1 calc R . .
C2C C -0.0601(3) 0.3881(3) 0.3890(2) 0.0150(8) Uani 1 d . . .
H2C1 H -0.0111 0.4310 0.3730 0.018 Uiso 1 calc R . .
H2C2 H -0.1240 0.4023 0.3636 0.018 Uiso 1 calc R . .
C3C C -0.1113(3) 0.2138(3) 0.4145(2) 0.0154(8) Uani 1 d . . .
H3C1 H -0.1778 0.2202 0.3906 0.018 Uiso 1 calc R . .
H3C2 H -0.0936 0.1512 0.4138 0.018 Uiso 1 calc R . .
C4C C 0.1493(3) 0.2797(3) 0.5563(2) 0.0186(9) Uani 1 d . . .
H4C1 H 0.1722 0.2192 0.5554 0.028 Uiso 1 calc R . .
H4C2 H 0.1324 0.2951 0.6064 0.028 Uiso 1 calc R . .
H4C3 H 0.2014 0.3184 0.5404 0.028 Uiso 1 calc R . .
C5C C 0.0228(3) 0.3843(3) 0.5096(2) 0.0154(8) Uani 1 d . . .
H5C1 H 0.0150 0.4000 0.5618 0.019 Uiso 1 calc R . .
H5C2 H 0.0721 0.4241 0.4896 0.019 Uiso 1 calc R . .
C6C C -0.0217(3) 0.2295(3) 0.5312(2) 0.0167(9) Uani 1 d . . .
H6C1 H -0.0017 0.1680 0.5251 0.020 Uiso 1 calc R . .
H6C2 H -0.0303 0.2397 0.5843 0.020 Uiso 1 calc R . .
C7C C -0.1434(3) 0.3359(3) 0.4967(2) 0.0166(9) Uani 1 d . . .
H7C1 H -0.2062 0.3443 0.4679 0.020 Uiso 1 calc R . .
H7C2 H -0.1546 0.3500 0.5488 0.020 Uiso 1 calc R . .
H1W H -0.0257 0.4395 0.2219 0.050 Uiso 1 d . . .
H2W H 0.0914 0.4350 0.2500 0.050 Uiso 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'
P P 0.1023 0.0942 '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'
I I -0.4742 1.8119 '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
O1W Ru1 P1B 178.61(8) . . ?
O1W Ru1 P1C 82.56(8) . . ?
P1B Ru1 P1C 96.08(4) . . ?
O1W Ru1 P1A 84.48(8) . . ?
P1B Ru1 P1A 96.87(4) . . ?
P1C Ru1 P1A 166.98(4) . . ?
O1W Ru1 I1 87.12(7) . . ?
P1B Ru1 I1 93.29(3) . . ?
P1C Ru1 I1 94.26(3) . . ?
P1A Ru1 I1 86.30(3) . . ?
O1W Ru1 I2 88.97(7) . . ?
P1B Ru1 I2 90.63(3) . . ?
P1C Ru1 I2 85.71(3) . . ?
P1A Ru1 I2 92.85(3) . . ?
I1 Ru1 I2 176.058(15) . . ?
C1A P1A C3A 96.31(18) . . ?
C1A P1A C2A 98.43(18) . . ?
C3A P1A C2A 97.27(19) . . ?
C1A P1A Ru1 119.62(13) . . ?
C3A P1A Ru1 114.18(13) . . ?
C2A P1A Ru1 125.34(13) . . ?
C4A N1A C1A 110.3(3) . . ?
C4A N1A C5A 109.7(3) . . ?
C1A N1A C5A 110.8(3) . . ?
C4A N1A C6A 108.2(3) . . ?
C1A N1A C6A 110.2(3) . . ?
C5A N1A C6A 107.7(3) . . ?
C5A N2A C7A 110.7(3) . . ?
C5A N2A C2A 112.7(3) . . ?
C7A N2A C2A 111.7(3) . . ?
C6A N3A C7A 110.9(3) . . ?
C6A N3A C3A 112.3(3) . . ?
C7A N3A C3A 112.3(3) . . ?
N1A C1A P1A 113.0(3) . . ?
N2A C2A P1A 112.0(3) . . ?
N3A C3A P1A 112.5(3) . . ?
N2A C5A N1A 112.3(3) . . ?
N3A C6A N1A 111.4(3) . . ?
N2A C7A N3A 112.1(3) . . ?
C2B P1B C3B 97.31(19) . . ?
C2B P1B C1B 97.83(19) . . ?
C3B P1B C1B 96.85(19) . . ?
C2B P1B Ru1 121.15(14) . . ?
C3B P1B Ru1 121.52(14) . . ?
C1B P1B Ru1 116.92(13) . . ?
C4B N1B C1B 109.3(3) . . ?
C4B N1B C6B 108.9(3) . . ?
C1B N1B C6B 110.7(3) . . ?
C4B N1B C5B 110.0(3) . . ?
C1B N1B C5B 110.3(3) . . ?
C6B N1B C5B 107.6(3) . . ?
C5B N2B C7B 110.2(3) . . ?
C5B N2B C2B 113.3(3) . . ?
C7B N2B C2B 112.1(3) . . ?
C6B N3B C7B 110.3(3) . . ?
C6B N3B C3B 112.4(3) . . ?
C7B N3B C3B 112.0(3) . . ?
N1B C1B P1B 113.0(3) . . ?
N2B C2B P1B 112.4(3) . . ?
N3B C3B P1B 112.6(3) . . ?
N2B C5B N1B 111.7(3) . . ?
N3B C6B N1B 112.1(3) . . ?
N2B C7B N3B 112.0(3) . . ?
C1C P1C C2C 96.77(18) . . ?
C1C P1C C3C 97.89(18) . . ?
C2C P1C C3C 97.80(18) . . ?
C1C P1C Ru1 119.68(13) . . ?
C2C P1C Ru1 114.36(13) . . ?
C3C P1C Ru1 124.89(13) . . ?
C4C N1C C1C 110.1(3) . . ?
C4C N1C C6C 109.2(3) . . ?
C1C N1C C6C 110.8(3) . . ?
C4C N1C C5C 108.8(3) . . ?
C1C N1C C5C 110.6(3) . . ?
C6C N1C C5C 107.4(3) . . ?
C5C N2C C7C 110.4(3) . . ?
C5C N2C C2C 112.5(3) . . ?
C7C N2C C2C 112.3(3) . . ?
C6C N3C C3C 112.3(3) . . ?
C6C N3C C7C 110.7(3) . . ?
C3C N3C C7C 112.1(3) . . ?
N1C C1C P1C 112.5(2) . . ?
N2C C2C P1C 112.3(3) . . ?
N3C C3C P1C 111.9(3) . . ?
N2C C5C N1C 111.9(3) . . ?
N3C C6C N1C 112.5(3) . . ?
N2C C7C N3C 112.1(3) . . ?
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 O1W 2.202(3) . ?
Ru1 P1B 2.2279(11) . ?
Ru1 P1C 2.3351(11) . ?
Ru1 P1A 2.3482(11) . ?
Ru1 I1 2.7097(4) . ?
Ru1 I2 2.7171(4) . ?
P1A C1A 1.851(4) . ?
P1A C3A 1.854(4) . ?
P1A C2A 1.861(4) . ?
N1A C4A 1.489(5) . ?
N1A C1A 1.502(5) . ?
N1A C5A 1.542(5) . ?
N1A C6A 1.549(5) . ?
N2A C5A 1.435(5) . ?
N2A C7A 1.469(5) . ?
N2A C2A 1.475(5) . ?
N3A C6A 1.431(5) . ?
N3A C7A 1.470(5) . ?
N3A C3A 1.477(5) . ?
P1B C2B 1.849(4) . ?
P1B C3B 1.851(4) . ?
P1B C1B 1.852(4) . ?
N1B C4B 1.488(5) . ?
N1B C1B 1.511(5) . ?
N1B C6B 1.529(5) . ?
N1B C5B 1.550(5) . ?
N2B C5B 1.432(5) . ?
N2B C7B 1.464(5) . ?
N2B C2B 1.475(5) . ?
N3B C6B 1.431(5) . ?
N3B C7B 1.477(5) . ?
N3B C3B 1.479(5) . ?
P1C C1C 1.854(4) . ?
P1C C2C 1.861(4) . ?
P1C C3C 1.863(4) . ?
N1C C4C 1.497(5) . ?
N1C C1C 1.505(5) . ?
N1C C6C 1.539(5) . ?
N1C C5C 1.546(5) . ?
N2C C5C 1.431(5) . ?
N2C C7C 1.470(5) . ?
N2C C2C 1.474(5) . ?
N3C C6C 1.423(5) . ?
N3C C3C 1.473(5) . ?
N3C C7C 1.477(5) . ?
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
O1W H2W O2W 1.08 1.71 2.773(4) 165.1 .
O1W H1W O3W 0.90 1.83 2.733(4) 174.5 .
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
O1W Ru1 P1A C1A -108.19(17) . . . . ?
P1B Ru1 P1A C1A 71.48(15) . . . . ?
P1C Ru1 P1A C1A -102.7(2) . . . . ?
I1 Ru1 P1A C1A 164.36(15) . . . . ?
I2 Ru1 P1A C1A -19.50(15) . . . . ?
O1W Ru1 P1A C3A 5.00(16) . . . . ?
P1B Ru1 P1A C3A -175.33(15) . . . . ?
P1C Ru1 P1A C3A 10.4(2) . . . . ?
I1 Ru1 P1A C3A -82.45(15) . . . . ?
I2 Ru1 P1A C3A 93.69(15) . . . . ?
O1W Ru1 P1A C2A 124.25(18) . . . . ?
P1B Ru1 P1A C2A -56.09(17) . . . . ?
P1C Ru1 P1A C2A 129.7(2) . . . . ?
I1 Ru1 P1A C2A 36.79(16) . . . . ?
I2 Ru1 P1A C2A -147.06(16) . . . . ?
C4A N1A C1A P1A 179.8(3) . . . . ?
C5A N1A C1A P1A 58.2(3) . . . . ?
C6A N1A C1A P1A -60.8(3) . . . . ?
C3A P1A C1A N1A 50.7(3) . . . . ?
C2A P1A C1A N1A -47.7(3) . . . . ?
Ru1 P1A C1A N1A 173.2(2) . . . . ?
C5A N2A C2A P1A -63.0(4) . . . . ?
C7A N2A C2A P1A 62.3(4) . . . . ?
C1A P1A C2A N2A 48.3(3) . . . . ?
C3A P1A C2A N2A -49.2(3) . . . . ?
Ru1 P1A C2A N2A -175.8(2) . . . . ?
C6A N3A C3A P1A 65.1(4) . . . . ?
C7A N3A C3A P1A -60.6(4) . . . . ?
C1A P1A C3A N3A -51.0(3) . . . . ?
C2A P1A C3A N3A 48.4(3) . . . . ?
Ru1 P1A C3A N3A -177.5(2) . . . . ?
C7A N2A C5A N1A -56.4(4) . . . . ?
C2A N2A C5A N1A 69.5(4) . . . . ?
C4A N1A C5A N2A 171.6(3) . . . . ?
C1A N1A C5A N2A -66.5(4) . . . . ?
C6A N1A C5A N2A 54.0(4) . . . . ?
C7A N3A C6A N1A 57.5(4) . . . . ?
C3A N3A C6A N1A -68.9(4) . . . . ?
C4A N1A C6A N3A -172.9(3) . . . . ?
C1A N1A C6A N3A 66.5(4) . . . . ?
C5A N1A C6A N3A -54.4(4) . . . . ?
C5A N2A C7A N3A 57.7(4) . . . . ?
C2A N2A C7A N3A -68.7(4) . . . . ?
C6A N3A C7A N2A -58.8(4) . . . . ?
C3A N3A C7A N2A 67.7(4) . . . . ?
O1W Ru1 P1B C2B 45(3) . . . . ?
P1C Ru1 P1B C2B 57.53(17) . . . . ?
P1A Ru1 P1B C2B -121.16(17) . . . . ?
I1 Ru1 P1B C2B 152.17(17) . . . . ?
I2 Ru1 P1B C2B -28.22(17) . . . . ?
O1W Ru1 P1B C3B 168(3) . . . . ?
P1C Ru1 P1B C3B -179.44(17) . . . . ?
P1A Ru1 P1B C3B 1.87(17) . . . . ?
I1 Ru1 P1B C3B -84.80(17) . . . . ?
I2 Ru1 P1B C3B 94.81(17) . . . . ?
O1W Ru1 P1B C1B -74(3) . . . . ?
P1C Ru1 P1B C1B -61.51(16) . . . . ?
P1A Ru1 P1B C1B 119.79(15) . . . . ?
I1 Ru1 P1B C1B 33.13(15) . . . . ?
I2 Ru1 P1B C1B -147.26(15) . . . . ?
C4B N1B C1B P1B 179.6(3) . . . . ?
C6B N1B C1B P1B 59.6(4) . . . . ?
C5B N1B C1B P1B -59.3(4) . . . . ?
C2B P1B C1B N1B 49.0(3) . . . . ?
C3B P1B C1B N1B -49.4(3) . . . . ?
Ru1 P1B C1B N1B 179.9(2) . . . . ?
C5B N2B C2B P1B 63.4(4) . . . . ?
C7B N2B C2B P1B -62.1(4) . . . . ?
C3B P1B C2B N2B 49.0(3) . . . . ?
C1B P1B C2B N2B -49.0(3) . . . . ?
Ru1 P1B C2B N2B -177.1(2) . . . . ?
C6B N3B C3B P1B -64.1(4) . . . . ?
C7B N3B C3B P1B 60.8(4) . . . . ?
C2B P1B C3B N3B -48.6(3) . . . . ?
C1B P1B C3B N3B 50.2(3) . . . . ?
Ru1 P1B C3B N3B 177.7(2) . . . . ?
C7B N2B C5B N1B 57.6(4) . . . . ?
C2B N2B C5B N1B -68.9(4) . . . . ?
C4B N1B C5B N2B -173.2(3) . . . . ?
C1B N1B C5B N2B 66.1(4) . . . . ?
C6B N1B C5B N2B -54.7(4) . . . . ?
C7B N3B C6B N1B -57.2(4) . . . . ?
C3B N3B C6B N1B 68.6(4) . . . . ?
C4B N1B C6B N3B 173.8(3) . . . . ?
C1B N1B C6B N3B -66.0(4) . . . . ?
C5B N1B C6B N3B 54.6(4) . . . . ?
C5B N2B C7B N3B -59.1(4) . . . . ?
C2B N2B C7B N3B 68.1(4) . . . . ?
C6B N3B C7B N2B 58.7(4) . . . . ?
C3B N3B C7B N2B -67.3(4) . . . . ?
O1W Ru1 P1C C1C -90.91(17) . . . . ?
P1B Ru1 P1C C1C 89.39(15) . . . . ?
P1A Ru1 P1C C1C -96.4(2) . . . . ?
I1 Ru1 P1C C1C -4.39(15) . . . . ?
I2 Ru1 P1C C1C 179.56(15) . . . . ?
O1W Ru1 P1C C2C 23.10(16) . . . . ?
P1B Ru1 P1C C2C -156.60(14) . . . . ?
P1A Ru1 P1C C2C 17.6(2) . . . . ?
I1 Ru1 P1C C2C 109.63(14) . . . . ?
I2 Ru1 P1C C2C -66.42(14) . . . . ?
O1W Ru1 P1C C3C 142.93(18) . . . . ?
P1B Ru1 P1C C3C -36.77(17) . . . . ?
P1A Ru1 P1C C3C 137.5(2) . . . . ?
I1 Ru1 P1C C3C -130.55(16) . . . . ?
I2 Ru1 P1C C3C 53.41(16) . . . . ?
C4C N1C C1C P1C 179.4(3) . . . . ?
C6C N1C C1C P1C 58.5(4) . . . . ?
C5C N1C C1C P1C -60.5(3) . . . . ?
C2C P1C C1C N1C 50.4(3) . . . . ?
C3C P1C C1C N1C -48.4(3) . . . . ?
Ru1 P1C C1C N1C 173.5(2) . . . . ?
C5C N2C C2C P1C 64.5(4) . . . . ?
C7C N2C C2C P1C -60.8(4) . . . . ?
C1C P1C C2C N2C -50.9(3) . . . . ?
C3C P1C C2C N2C 48.0(3) . . . . ?
Ru1 P1C C2C N2C -177.9(2) . . . . ?
C6C N3C C3C P1C -63.9(4) . . . . ?
C7C N3C C3C P1C 61.5(4) . . . . ?
C1C P1C C3C N3C 49.6(3) . . . . ?
C2C P1C C3C N3C -48.4(3) . . . . ?
Ru1 P1C C3C N3C -175.5(2) . . . . ?
C7C N2C C5C N1C 57.7(4) . . . . ?
C2C N2C C5C N1C -68.6(4) . . . . ?
C4C N1C C5C N2C -172.7(3) . . . . ?
C1C N1C C5C N2C 66.3(4) . . . . ?
C6C N1C C5C N2C -54.7(4) . . . . ?
C3C N3C C6C N1C 69.7(4) . . . . ?
C7C N3C C6C N1C -56.5(4) . . . . ?
C4C N1C C6C N3C 172.0(3) . . . . ?
C1C N1C C6C N3C -66.6(4) . . . . ?
C5C N1C C6C N3C 54.2(4) . . . . ?
C5C N2C C7C N3C -58.3(4) . . . . ?
C2C N2C C7C N3C 68.1(4) . . . . ?
C6C N3C C7C N2C 57.7(4) . . . . ?
C3C N3C C7C N2C -68.6(4) . . . . ?
