#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/28/4322871.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_4322871
loop_
_publ_author_name
'Yoshiaki Takahashi'
'Munetaka Akita'
'Shiro Hikichi'
'Yoshihiko Moro-oka'
_publ_contact_author
;
 Munetaka AKITA
 Research Laboratory of Resources Utilization, Tokyo Institute of 
Technology, 4259 Nagatsuta, Midori-ku, Yokohama 227-8503, Japan
;
_publ_contact_author_email       makita@res.titech.ac.jp
_publ_contact_author_fax         +81-45-924-5226
_publ_section_title
;
 Synthesis of Various Cationic Ruthenium-Aqua Complexes with
 Hydrotris(3,5-diisopropylpyrazolyl)borate Ligand,
 TpiPrRu(OH2)n(L)3-n.(CF3SO3)(THF)x, and Their Structures Supported by
 Hydrogen-Bonding Networks1
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3186
_journal_page_last               3194
_journal_paper_doi               10.1021/ic9801802
_journal_volume                  37
_journal_year                    1998
_chemical_formula_sum            'C49 H90 B F3 N8 O8 Ru S'
_chemical_formula_weight         1120.23
_space_group_IT_number           36
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      36
_symmetry_space_group_name_Hall  'C 2c -2'
_symmetry_space_group_name_H-M   'C m c 21'
_audit_creation_date             'Tue Mar 10 11:36:05 1998'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.121(5)
_cell_length_b                   21.492(5)
_cell_length_c                   17.156(4)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      0.0
_cell_measurement_theta_min      0.0
_cell_volume                     5944(3)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_computing_structure_solution    'DIRDIF92 (PATTY)'
_diffrn_ambient_temperature      296.2
_diffrn_measurement_device       'Rigaku AFC5R'
_diffrn_orient_matrix_UB_11      -0.05673
_diffrn_orient_matrix_UB_12      -0.00051
_diffrn_orient_matrix_UB_13      0.02365
_diffrn_orient_matrix_UB_21      0.01017
_diffrn_orient_matrix_UB_22      -0.04304
_diffrn_orient_matrix_UB_23      0.02008
_diffrn_orient_matrix_UB_31      0.02295
_diffrn_orient_matrix_UB_32      0.01766
_diffrn_orient_matrix_UB_33      0.04934
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.000
_diffrn_reflns_av_sigmaI/netI    0.000
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3657
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         0.00
_diffrn_reflns_theta_min         0.00
_diffrn_standards_decay_%        0.03
_diffrn_standards_interval_count 0
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.361
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.762
_exptl_absorpt_correction_type   psi-scans
_exptl_crystal_colour            unknown
_exptl_crystal_density_diffrn    1.252
_exptl_crystal_density_meas      ?
_exptl_crystal_description       unknown
_exptl_crystal_F_000             2384.00
_exptl_crystal_size_max          0.000
_exptl_crystal_size_mid          0.000
_exptl_crystal_size_min          0.000
_refine_diff_density_max         0.85
_refine_diff_density_min         -0.54
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   2.282
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     334
_refine_ls_number_reflns         2584
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0524
_refine_ls_shift/esd_max         0.1920
_refine_ls_shift/esd_mean        0.0200
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(Fo) + 0.00000|Fo|²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0338
_reflns_number_observed          2584
_reflns_number_total             3657
_reflns_observed_criterion       >3.0sigma(I)
_cod_data_source_file            ic9801802_2.cif
_cod_data_source_block           compound3b[TpiPrRu(OH2)2(pziPr-H)(OTf)(THF)2]
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(Fo) +
0.00000|Fo|^2^]' 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) + 0.00000|Fo|^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        5943(2)
_cod_original_sg_symbol_H-M      'C m c 21 '
_cod_original_formula_sum        'C49 H90 B F3 N8 O8 S Ru '
_cod_database_code               4322871
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,z
-x,-y,1/2+z
x,-y,1/2+z
1/2+x,1/2+y,z
1/2-x,1/2+y,z
1/2-x,1/2-y,1/2+z
1/2+x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
_atom_site_occupancy
_atom_site_refinement_flags
Ru(1) 0.0000 0.21795(4) 0.0038 0.0364(2) Uani d . 0.50 S
S(1) 0.0000 0.2602(2) -0.2868(2) 0.086(2) Uani d . 0.50 S
F(1) 0.0000 0.3806(4) -0.3085(6) 0.156(5) Uani d . 0.50 S
F(2) 0.0653(5) 0.3318(3) -0.3911(4) 0.172(4) Uani d . 1.00 .
O(1) 0.0996(4) 0.2338(3) -0.0806(3) 0.055(2) Uani d . 1.00 .
O(2) 0.0759(4) 0.2668(3) -0.2423(4) 0.099(3) Uani d . 1.00 .
O(3) 0.0000 0.2112(4) -0.3462(5) 0.139(5) Uani d . 0.50 S
O(41) 0.2164(5) 0.1347(3) -0.0788(5) 0.103(3) Uani d . 1.00 .
O(51) 0.483(1) 0.2270(8) 0.7715(7) 0.1609 Uiso d . 0.50 .
N(11) 0.0909(5) 0.2021(3) 0.0858(4) 0.039(2) Uani d . 1.00 .
N(12) 0.0782(4) 0.1483(3) 0.1323(4) 0.044(2) Uani d . 1.00 .
N(21) 0.0000 0.1231(4) -0.0247(5) 0.050(3) Uani d . 0.50 S
N(22) 0.0000 0.0813(4) 0.0351(6) 0.047(3) Uani d . 0.50 S
N(31) 0.0000 0.3107(3) 0.0339(5) 0.038(3) Uani d . 0.50 S
N(32) 0.0000 0.3296(4) 0.1101(6) 0.056(3) Uani d . 0.50 S
C(1) 0.0000 0.3314(8) -0.3481(10) 0.085(6) Uani d . 0.50 S
C(11) 0.1639(5) 0.2247(4) 0.1045(5) 0.055(3) Uani d . 1.00 .
C(12) 0.2009(6) 0.1882(4) 0.1629(5) 0.073(3) Uani d . 1.00 .
C(13) 0.1468(6) 0.1410(4) 0.1775(5) 0.066(3) Uani d . 1.00 .
C(14) 0.1974(5) 0.2843(4) 0.0705(5) 0.060(3) Uani d . 1.00 .
C(15) 0.2753(5) 0.2713(4) 0.0245(5) 0.079(3) Uani d . 1.00 .
C(16) 0.2191(7) 0.3309(4) 0.1345(6) 0.105(4) Uani d . 1.00 .
C(17) 0.1546(7) 0.0849(6) 0.2320(7) 0.092(4) Uani d . 1.00 .
C(18) 0.211(1) 0.0400(6) 0.2009(9) 0.209(8) Uani d . 1.00 .
C(19) 0.191(1) 0.1042(7) 0.3088(8) 0.253(10) Uani d . 1.00 .
C(21) 0.0000 0.0902(6) -0.0910(8) 0.049(5) Uani d . 0.50 S
C(22) 0.0000 0.0265(5) -0.0720(7) 0.065(5) Uani d . 0.50 S
C(23) 0.0000 0.0223(4) 0.0091(10) 0.052(3) Uani d . 0.50 S
C(24) 0.0000 0.1162(5) -0.1729(7) 0.064(5) Uani d . 0.50 S
C(25) 0.0764(7) 0.0956(5) -0.2150(6) 0.103(4) Uani d . 1.00 .
C(26) 0.0000 -0.0357(5) 0.0599(7) 0.061(4) Uani d . 0.50 S
C(27) 0.0766(8) -0.0755(4) 0.0439(7) 0.134(5) Uani d . 1.00 .
C(31) 0.0000 0.3655(5) 0.000(1) 0.063(4) Uani d . 0.50 S
C(32) 0.0000 0.4168(5) 0.0453(8) 0.073(5) Uani d . 0.50 S
C(33) 0.0000 0.3899(6) 0.1201(9) 0.074(6) Uani d . 0.50 S
C(34) 0.0000 0.3692(7) -0.0934(10) 0.074(6) Uani d . 0.50 S
C(35) 0.0783(8) 0.4022(6) -0.1189(7) 0.137(6) Uani d . 1.00 .
C(36) 0.0000 0.4221(7) 0.2000(10) 0.124(8) Uani d . 0.50 S
C(37) 0.0757(10) 0.4637(5) 0.2088(8) 0.182(7) Uani d . 1.00 .
C(42) 0.2936(10) 0.1270(8) -0.1183(9) 0.155(7) Uani d . 1.00 .
C(43) 0.345(1) 0.0817(10) -0.086(1) 0.24(1) Uani d . 1.00 .
C(44) 0.295(1) 0.0568(7) -0.0246(8) 0.174(8) Uani d . 1.00 .
C(45) 0.2156(8) 0.0868(6) -0.0209(7) 0.115(5) Uani d . 1.00 .
C(52) 0.4317(9) 0.2761(7) 0.815(1) 0.1609 Uiso d . 0.50 .
C(53) 0.463(1) 0.2793(9) 0.8998(10) 0.1609 Uiso d . 0.50 .
C(54) 0.535(1) 0.232(1) 0.9084(9) 0.1609 Uiso d . 0.50 .
C(55) 0.547(1) 0.1998(6) 0.829(1) 0.1609 Uiso d . 0.50 .
B(1) 0.0000 0.1102(8) 0.1250(10) 0.053(6) Uani d . 0.50 S
H(1) 0.0888 0.2631 -0.1283 0.0713 Uiso calc . 1.00 .
H(2) 0.1425 0.2016 -0.0745 0.0713 Uiso calc . 1.00 .
H(3) 0.0000 0.2995 0.1538 0.0647 Uiso calc . 0.50 .
H(9) 0.3155 0.2530 0.0576 0.0948 Uiso calc . 1.00 .
H(10) 0.2628 0.2438 -0.0172 0.0948 Uiso calc . 1.00 .
H(11) 0.2963 0.3093 0.0040 0.0948 Uiso calc . 1.00 .
H(12) 0.2601 0.3126 0.1685 0.1249 Uiso calc . 1.00 .
H(13) 0.2417 0.3675 0.1123 0.1249 Uiso calc . 1.00 .
H(14) 0.1715 0.3405 0.1641 0.1249 Uiso calc . 1.00 .
H(15) 0.2167 0.0065 0.2373 0.2493 Uiso calc . 1.00 .
H(16) 0.1889 0.0236 0.1534 0.2493 Uiso calc . 1.00 .
H(17) 0.2630 0.0582 0.1915 0.2493 Uiso calc . 1.00 .
H(18) 0.1985 0.0674 0.3395 0.3240 Uiso calc . 1.00 .
H(19) 0.2408 0.1246 0.3012 0.3240 Uiso calc . 1.00 .
H(20) 0.1516 0.1303 0.3345 0.3240 Uiso calc . 1.00 .
H(21) 0.2528 0.1955 0.1875 0.0864 Uiso calc . 1.00 .
H(22) 0.0780 0.0515 -0.2174 0.1262 Uiso calc . 1.00 .
H(23) 0.0756 0.1118 -0.2670 0.1262 Uiso calc . 1.00 .
H(24) 0.1245 0.1105 -0.1892 0.1262 Uiso calc . 1.00 .
H(25) 0.0738 -0.1123 0.0746 0.1608 Uiso calc . 1.00 .
H(26) 0.0773 -0.0869 -0.0100 0.1608 Uiso calc . 1.00 .
H(27) 0.1248 -0.0529 0.0561 0.1608 Uiso calc . 1.00 .
H(28) 0.0000 -0.0072 -0.1080 0.0768 Uiso calc . 0.50 .
H(29) 0.1250 0.3807 -0.1018 0.1613 Uiso calc . 1.00 .
H(30) 0.0781 0.4057 -0.1743 0.1613 Uiso calc . 1.00 .
H(31) 0.0781 0.4436 -0.0973 0.1613 Uiso calc . 1.00 .
H(32) 0.1247 0.4401 0.2042 0.2096 Uiso calc . 1.00 .
H(33) 0.0749 0.4951 0.1691 0.2096 Uiso calc . 1.00 .
H(34) 0.0745 0.4839 0.2584 0.2096 Uiso calc . 1.00 .
H(35) 0.0000 0.4592 0.0312 0.0874 Uiso calc . 0.50 .
H(44) 0.1568 0.3022 0.0370 0.0721 Uiso calc . 1.00 .
H(45) 0.1019 0.0667 0.2389 0.1079 Uiso calc . 1.00 .
H(46) 0.0000 0.0776 0.1751 0.0950 Uiso calc . 0.50 .
H(47) 0.0000 0.3305 -0.1214 0.1570 Uiso calc . 0.50 .
H(48) 0.0000 0.3903 0.2474 0.0766 Uiso calc . 0.50 .
H(49) 0.0000 0.1619 -0.1759 0.1102 Uiso calc . 0.50 .
H(50) 0.0000 -0.0249 0.1117 0.1180 Uiso calc . 0.50 .
H(51) 0.439(1) 0.3218(8) 0.787(2) 0.1609 Uiso calc . 0.50 .
H(52) 0.3658(9) 0.263(1) 0.815(2) 0.1609 Uiso calc . 0.50 .
H(53) 0.413(1) 0.267(1) 0.940(1) 0.1609 Uiso calc . 0.50 .
H(54) 0.486(2) 0.3265(10) 0.913(1) 0.1609 Uiso calc . 0.50 .
H(55) 0.519(2) 0.197(1) 0.953(1) 0.1609 Uiso calc . 0.50 .
H(56) 0.592(1) 0.257(1) 0.925(1) 0.1609 Uiso calc . 0.50 .
H(57) 0.537(1) 0.1494(6) 0.835(2) 0.1609 Uiso calc . 0.50 .
H(58) 0.610(1) 0.2085(8) 0.808(2) 0.1609 Uiso calc . 0.50 .
H(59) 0.2829 0.1189 -0.1710 0.1836 Uiso calc . 1.00 .
H(60) 0.3228 0.1662 -0.1139 0.1836 Uiso calc . 1.00 .
H(61) 0.3531 0.0493 -0.1247 0.2950 Uiso calc . 1.00 .
H(62) 0.3942 0.0968 -0.0686 0.2950 Uiso calc . 1.00 .
H(63) 0.2863 0.0138 -0.0317 0.2062 Uiso calc . 1.00 .
H(64) 0.3235 0.0639 0.0232 0.2062 Uiso calc . 1.00 .
H(65) 0.2080 0.1053 0.0296 0.1376 Uiso calc . 1.00 .
H(66) 0.1727 0.0583 -0.0304 0.1376 Uiso calc . 1.00 .
loop_
_atom_type_symbol
_atom_type_oxidation_number
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ru 0 4 -1.259 0.836
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
S 0 4 0.125 0.123
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
F 0 12 0.017 0.010
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
O 0 32 0.011 0.006
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
N 0 32 0.006 0.003
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
C 0 196 0.003 0.002
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
B 0 4 0.001 0.001
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
H 0 360 0.000 0.000
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
-4 -8 -3
-4 6 5
-2 8 5
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O(1) Ru(1) O(1) 94.4(3) 1_555 1_555 2_555 yes
O(1) Ru(1) N(11) 87.5(3) 1_555 1_555 1_555 yes
O(1) Ru(1) N(11) 178.1(3) 1_555 1_555 2_555 yes
O(1) Ru(1) N(21) 89.9(2) 1_555 1_555 1_555 yes
O(1) Ru(1) N(31) 90.9(2) 1_555 1_555 1_555 yes
O(1) Ru(1) N(11) 178.1(3) 2_555 1_555 1_555 yes
O(1) Ru(1) N(11) 87.5(3) 2_555 1_555 2_555 yes
O(1) Ru(1) N(21) 89.9(2) 2_555 1_555 1_555 yes
O(1) Ru(1) N(31) 90.9(2) 2_555 1_555 1_555 yes
N(11) Ru(1) N(11) 90.7(4) 1_555 1_555 2_555 yes
N(11) Ru(1) N(21) 89.9(3) 1_555 1_555 1_555 yes
N(11) Ru(1) N(31) 89.4(2) 1_555 1_555 1_555 yes
N(11) Ru(1) N(21) 89.9(3) 2_555 1_555 1_555 yes
N(11) Ru(1) N(31) 89.4(2) 2_555 1_555 1_555 yes
N(21) Ru(1) N(31) 178.9(3) 1_555 1_555 1_555 yes
O(2) S(1) O(2) 115.2(6) 1_555 1_555 2_555 yes
O(2) S(1) O(3) 115.9(3) 1_555 1_555 1_555 yes
O(2) S(1) C(1) 102.6(4) 1_555 1_555 1_555 yes
O(2) S(1) O(3) 115.9(3) 2_555 1_555 1_555 yes
O(2) S(1) C(1) 102.6(4) 2_555 1_555 1_555 yes
O(3) S(1) C(1) 101.4(7) 1_555 1_555 1_555 yes
Ru(1) O(1) H(1) 119.3(5) 1_555 1_555 1_555 no
Ru(1) O(1) H(2) 109.6(4) 1_555 1_555 1_555 no
H(1) O(1) H(2) 128.5(6) 1_555 1_555 1_555 no
C(42) O(41) C(45) 104.7(10) 1_555 1_555 1_555 yes
O(51) O(51) C(52) 122.8(9) 2_655 1_555 1_555 yes
O(51) O(51) C(55) 48.2(9) 2_655 1_555 1_555 yes
O(51) O(51) C(55) 113(1) 2_655 1_555 2_655 yes
C(52) O(51) C(55) 108(1) 1_555 1_555 1_555 yes
C(52) O(51) C(55) 73(1) 1_555 1_555 2_655 yes
C(55) O(51) C(55) 64(1) 1_555 1_555 2_655 yes
Ru(1) N(11) N(12) 114.6(5) 1_555 1_555 1_555 yes
Ru(1) N(11) C(11) 138.0(6) 1_555 1_555 1_555 yes
N(12) N(11) C(11) 107.0(7) 1_555 1_555 1_555 yes
N(11) N(12) C(13) 107.3(6) 1_555 1_555 1_555 yes
N(11) N(12) B(1) 121.1(8) 1_555 1_555 1_555 yes
C(13) N(12) B(1) 131.6(8) 1_555 1_555 1_555 yes
Ru(1) N(21) N(22) 117.7(7) 1_555 1_555 1_555 yes
Ru(1) N(21) C(21) 135.3(8) 1_555 1_555 1_555 yes
N(22) N(21) C(21) 107.0(10) 1_555 1_555 1_555 yes
N(21) N(22) C(23) 111(1) 1_555 1_555 1_555 yes
N(21) N(22) B(1) 117.0(9) 1_555 1_555 1_555 yes
C(23) N(22) B(1) 131(1) 1_555 1_555 1_555 yes
Ru(1) N(31) N(32) 121.7(6) 1_555 1_555 1_555 yes
Ru(1) N(31) C(31) 139.3(10) 1_555 1_555 1_555 yes
N(32) N(31) C(31) 99.0(10) 1_555 1_555 1_555 yes
N(31) N(32) C(33) 114(1) 1_555 1_555 1_555 yes
N(31) N(32) H(3) 122.0(9) 1_555 1_555 1_555 no
C(33) N(32) H(3) 123(1) 1_555 1_555 1_555 no
S(1) C(1) F(1) 112(1) 1_555 1_555 1_555 yes
S(1) C(1) F(2) 109.4(9) 1_555 1_555 1_555 yes
S(1) C(1) F(2) 109.4(9) 1_555 1_555 2_555 yes
F(1) C(1) F(2) 107.7(10) 1_555 1_555 1_555 yes
F(1) C(1) F(2) 107.7(10) 1_555 1_555 2_555 yes
F(2) C(1) F(2) 109(1) 1_555 1_555 2_555 yes
N(11) C(11) C(12) 110.3(8) 1_555 1_555 1_555 yes
N(11) C(11) C(14) 122.7(7) 1_555 1_555 1_555 yes
C(12) C(11) C(14) 126.8(8) 1_555 1_555 1_555 yes
C(11) C(12) C(13) 106.0(8) 1_555 1_555 1_555 yes
C(11) C(12) H(21) 126.6(9) 1_555 1_555 1_555 no
C(13) C(12) H(21) 127.3(9) 1_555 1_555 1_555 no
N(12) C(13) C(12) 109.3(8) 1_555 1_555 1_555 yes
N(12) C(13) C(17) 120.4(8) 1_555 1_555 1_555 yes
C(12) C(13) C(17) 130.3(9) 1_555 1_555 1_555 yes
C(11) C(14) C(15) 110.0(7) 1_555 1_555 1_555 yes
C(11) C(14) C(16) 111.2(7) 1_555 1_555 1_555 yes
C(11) C(14) H(44) 109.4(8) 1_555 1_555 1_555 no
C(15) C(14) C(16) 107.9(7) 1_555 1_555 1_555 yes
C(15) C(14) H(44) 109.3(7) 1_555 1_555 1_555 no
C(16) C(14) H(44) 109.0(8) 1_555 1_555 1_555 no
C(14) C(15) H(9) 109.5(7) 1_555 1_555 1_555 no
C(14) C(15) H(10) 109.5(8) 1_555 1_555 1_555 no
C(14) C(15) H(11) 109.2(8) 1_555 1_555 1_555 no
H(9) C(15) H(10) 109.8(9) 1_555 1_555 1_555 no
H(9) C(15) H(11) 109.4(9) 1_555 1_555 1_555 no
H(10) C(15) H(11) 109.3(8) 1_555 1_555 1_555 no
C(14) C(16) H(12) 108.9(8) 1_555 1_555 1_555 no
C(14) C(16) H(13) 110.1(9) 1_555 1_555 1_555 no
C(14) C(16) H(14) 110.1(9) 1_555 1_555 1_555 no
H(12) C(16) H(13) 108(1) 1_555 1_555 1_555 no
H(12) C(16) H(14) 108(1) 1_555 1_555 1_555 no
H(13) C(16) H(14) 110.3(9) 1_555 1_555 1_555 no
C(13) C(17) C(18) 110(1) 1_555 1_555 1_555 yes
C(13) C(17) C(19) 110.6(10) 1_555 1_555 1_555 yes
C(13) C(17) H(45) 109(1) 1_555 1_555 1_555 no
C(18) C(17) C(19) 105(1) 1_555 1_555 1_555 yes
C(18) C(17) H(45) 110(1) 1_555 1_555 1_555 no
C(19) C(17) H(45) 110(1) 1_555 1_555 1_555 no
C(17) C(18) H(15) 108(1) 1_555 1_555 1_555 no
C(17) C(18) H(16) 108(1) 1_555 1_555 1_555 no
C(17) C(18) H(17) 110(1) 1_555 1_555 1_555 no
H(15) C(18) H(16) 108(1) 1_555 1_555 1_555 no
H(15) C(18) H(17) 110(1) 1_555 1_555 1_555 no
H(16) C(18) H(17) 110(1) 1_555 1_555 1_555 no
C(17) C(19) H(18) 107(1) 1_555 1_555 1_555 no
C(17) C(19) H(19) 110(1) 1_555 1_555 1_555 no
C(17) C(19) H(20) 108(1) 1_555 1_555 1_555 no
H(18) C(19) H(19) 110(2) 1_555 1_555 1_555 no
H(18) C(19) H(20) 108(1) 1_555 1_555 1_555 no
H(19) C(19) H(20) 111(1) 1_555 1_555 1_555 no
N(21) C(21) C(22) 108(1) 1_555 1_555 1_555 yes
N(21) C(21) C(24) 126(1) 1_555 1_555 1_555 yes
C(22) C(21) C(24) 125(1) 1_555 1_555 1_555 yes
C(21) C(22) C(23) 107(1) 1_555 1_555 1_555 yes
C(21) C(22) H(28) 126(1) 1_555 1_555 1_555 no
C(23) C(22) H(28) 126(1) 1_555 1_555 1_555 no
N(22) C(23) C(22) 105(1) 1_555 1_555 1_555 yes
N(22) C(23) C(26) 125(1) 1_555 1_555 1_555 yes
C(22) C(23) C(26) 128(1) 1_555 1_555 1_555 yes
C(21) C(24) C(25) 109.8(7) 1_555 1_555 1_555 yes
C(21) C(24) C(25) 109.8(7) 1_555 1_555 2_555 yes
C(21) C(24) H(49) 114(1) 1_555 1_555 1_555 no
C(25) C(24) C(25) 110(1) 1_555 1_555 2_555 yes
C(25) C(24) H(49) 105.8(7) 1_555 1_555 1_555 no
C(25) C(24) H(49) 105.8(7) 2_555 1_555 1_555 no
C(24) C(25) H(22) 109(1) 1_555 1_555 1_555 no
C(24) C(25) H(23) 109(1) 1_555 1_555 1_555 no
C(24) C(25) H(24) 110.4(9) 1_555 1_555 1_555 no
H(22) C(25) H(23) 108.9(10) 1_555 1_555 1_555 no
H(22) C(25) H(24) 109(1) 1_555 1_555 1_555 no
H(23) C(25) H(24) 108(1) 1_555 1_555 1_555 no
C(23) C(26) C(27) 110.8(7) 1_555 1_555 1_555 yes
C(23) C(26) C(27) 110.8(7) 1_555 1_555 2_555 yes
C(23) C(26) H(50) 110(1) 1_555 1_555 1_555 no
C(27) C(26) C(27) 107(1) 1_555 1_555 2_555 yes
C(27) C(26) H(50) 108.4(7) 1_555 1_555 1_555 no
C(27) C(26) H(50) 108.4(7) 2_555 1_555 1_555 no
C(26) C(27) H(25) 109(1) 1_555 1_555 1_555 no
C(26) C(27) H(26) 109(1) 1_555 1_555 1_555 no
C(26) C(27) H(27) 109.9(8) 1_555 1_555 1_555 no
H(25) C(27) H(26) 108.8(9) 1_555 1_555 1_555 no
H(25) C(27) H(27) 110(1) 1_555 1_555 1_555 no
H(26) C(27) H(27) 109(1) 1_555 1_555 1_555 no
N(31) C(31) C(32) 118(1) 1_555 1_555 1_555 yes
N(31) C(31) C(34) 119(1) 1_555 1_555 1_555 yes
C(32) C(31) C(34) 122(1) 1_555 1_555 1_555 yes
C(31) C(32) C(33) 100(1) 1_555 1_555 1_555 yes
C(31) C(32) H(35) 130(1) 1_555 1_555 1_555 no
C(33) C(32) H(35) 129(1) 1_555 1_555 1_555 no
N(32) C(33) C(32) 106(1) 1_555 1_555 1_555 yes
N(32) C(33) C(36) 124(1) 1_555 1_555 1_555 yes
C(32) C(33) C(36) 128(1) 1_555 1_555 1_555 yes
C(31) C(34) C(35) 108.2(8) 1_555 1_555 1_555 yes
C(31) C(34) C(35) 108.2(8) 1_555 1_555 2_555 yes
C(31) C(34) H(47) 117(1) 1_555 1_555 1_555 no
C(35) C(34) C(35) 113(1) 1_555 1_555 2_555 yes
C(35) C(34) H(47) 105.1(10) 1_555 1_555 1_555 no
C(35) C(34) H(47) 105.1(10) 2_555 1_555 1_555 no
C(34) C(35) H(29) 110(1) 1_555 1_555 1_555 no
C(34) C(35) H(30) 108(1) 1_555 1_555 1_555 no
C(34) C(35) H(31) 108(1) 1_555 1_555 1_555 no
H(29) C(35) H(30) 110(1) 1_555 1_555 1_555 no
H(29) C(35) H(31) 109(1) 1_555 1_555 1_555 no
H(30) C(35) H(31) 108(1) 1_555 1_555 1_555 no
C(33) C(36) C(37) 110.7(9) 1_555 1_555 1_555 yes
C(33) C(36) C(37) 110.7(9) 1_555 1_555 2_555 yes
C(33) C(36) H(48) 113(1) 1_555 1_555 1_555 no
C(37) C(36) C(37) 106(1) 1_555 1_555 2_555 yes
C(37) C(36) H(48) 107.6(10) 1_555 1_555 1_555 no
C(37) C(36) H(48) 107.6(10) 2_555 1_555 1_555 no
C(36) C(37) H(32) 110(1) 1_555 1_555 1_555 no
C(36) C(37) H(33) 109(1) 1_555 1_555 1_555 no
C(36) C(37) H(34) 109(1) 1_555 1_555 1_555 no
H(32) C(37) H(33) 109(1) 1_555 1_555 1_555 no
H(32) C(37) H(34) 109(1) 1_555 1_555 1_555 no
H(33) C(37) H(34) 108(1) 1_555 1_555 1_555 no
O(41) C(42) C(43) 114(1) 1_555 1_555 1_555 yes
O(41) C(42) H(59) 108(1) 1_555 1_555 1_555 no
O(41) C(42) H(60) 106(1) 1_555 1_555 1_555 no
C(43) C(42) H(59) 111(1) 1_555 1_555 1_555 no
C(43) C(42) H(60) 106(1) 1_555 1_555 1_555 no
H(59) C(42) H(60) 109(1) 1_555 1_555 1_555 no
C(42) C(43) C(44) 102(1) 1_555 1_555 1_555 yes
C(42) C(43) H(61) 107(1) 1_555 1_555 1_555 no
C(42) C(43) H(62) 113(2) 1_555 1_555 1_555 no
C(44) C(43) H(61) 107(1) 1_555 1_555 1_555 no
C(44) C(43) H(62) 112(1) 1_555 1_555 1_555 no
H(61) C(43) H(62) 112(2) 1_555 1_555 1_555 no
C(43) C(44) C(45) 111(1) 1_555 1_555 1_555 yes
C(43) C(44) H(63) 111(1) 1_555 1_555 1_555 no
C(43) C(44) H(64) 107(1) 1_555 1_555 1_555 no
C(45) C(44) H(63) 107(1) 1_555 1_555 1_555 no
C(45) C(44) H(64) 108(1) 1_555 1_555 1_555 no
H(63) C(44) H(64) 110(1) 1_555 1_555 1_555 no
O(41) C(45) C(44) 106(1) 1_555 1_555 1_555 yes
O(41) C(45) H(65) 109(1) 1_555 1_555 1_555 no
O(41) C(45) H(66) 110(1) 1_555 1_555 1_555 no
C(44) C(45) H(65) 109(1) 1_555 1_555 1_555 no
C(44) C(45) H(66) 110(1) 1_555 1_555 1_555 no
H(65) C(45) H(66) 109(1) 1_555 1_555 1_555 no
O(51) C(52) C(53) 108(1) 1_555 1_555 1_555 yes
O(51) C(52) C(55) 45.2(10) 1_555 1_555 2_655 yes
O(51) C(52) H(51) 109(1) 1_555 1_555 1_555 no
O(51) C(52) H(52) 109(1) 1_555 1_555 1_555 no
C(53) C(52) C(55) 80(1) 1_555 1_555 2_655 yes
C(53) C(52) H(51) 109(1) 1_555 1_555 1_555 no
C(53) C(52) H(52) 109(2) 1_555 1_555 1_555 no
C(55) C(52) H(51) 154(1) 2_655 1_555 1_555 no
C(55) C(52) H(52) 86(1) 2_655 1_555 1_555 no
H(51) C(52) H(52) 109(2) 1_555 1_555 1_555 no
C(52) C(53) C(53) 109.4(9) 1_555 1_555 2_655 yes
C(52) C(53) C(54) 107(1) 1_555 1_555 1_555 yes
C(52) C(53) C(54) 95(1) 1_555 1_555 2_655 yes
C(52) C(53) H(53) 109(1) 1_555 1_555 1_555 no
C(52) C(53) H(54) 109(1) 1_555 1_555 1_555 no
C(52) C(53) H(56) 95(1) 1_555 1_555 2_655 no
C(53) C(53) C(54) 41(1) 2_655 1_555 1_555 yes
C(53) C(53) C(54) 88(1) 2_655 1_555 2_655 yes
C(53) C(53) H(53) 137(1) 2_655 1_555 1_555 no
C(53) C(53) H(54) 70(1) 2_655 1_555 1_555 no
C(53) C(53) H(56) 143(1) 2_655 1_555 2_655 no
C(54) C(53) C(54) 46(1) 1_555 1_555 2_655 yes
C(54) C(53) H(53) 109(2) 1_555 1_555 1_555 no
C(54) C(53) H(54) 109(1) 1_555 1_555 1_555 no
C(54) C(53) H(56) 105(2) 1_555 1_555 2_655 no
C(54) C(53) H(53) 72(2) 2_655 1_555 1_555 no
C(54) C(53) H(54) 150(2) 2_655 1_555 1_555 no
C(54) C(53) H(56) 61(1) 2_655 1_555 2_655 no
H(53) C(53) H(54) 109(2) 1_555 1_555 1_555 no
H(53) C(53) H(56) 18(1) 1_555 1_555 2_655 no
H(54) C(53) H(56) 126(2) 1_555 1_555 2_655 no
C(53) C(54) C(53) 50(1) 1_555 1_555 2_655 yes
C(53) C(54) C(54) 41(1) 1_555 1_555 2_655 yes
C(53) C(54) C(55) 108(1) 1_555 1_555 1_555 yes
C(53) C(54) H(53) 98(1) 1_555 1_555 2_655 no
C(53) C(54) H(55) 109(1) 1_555 1_555 1_555 no
C(53) C(54) H(56) 109(2) 1_555 1_555 1_555 no
C(53) C(54) C(54) 91(1) 2_655 1_555 2_655 yes
C(53) C(54) C(55) 108(1) 2_655 1_555 1_555 yes
C(53) C(54) H(53) 56(1) 2_655 1_555 2_655 no
C(53) C(54) H(55) 141(2) 2_655 1_555 1_555 no
C(53) C(54) H(56) 62(2) 2_655 1_555 1_555 no
C(54) C(54) C(55) 97.5(9) 2_655 1_555 1_555 yes
C(54) C(54) H(53) 132(1) 2_655 1_555 2_655 no
C(54) C(54) H(55) 76(1) 2_655 1_555 1_555 no
C(54) C(54) H(56) 147(1) 2_655 1_555 1_555 no
C(55) C(54) H(53) 124(1) 1_555 1_555 2_655 no
C(55) C(54) H(55) 109(2) 1_555 1_555 1_555 no
C(55) C(54) H(56) 109(1) 1_555 1_555 1_555 no
H(53) C(54) H(55) 105(1) 2_655 1_555 1_555 no
H(53) C(54) H(56) 15(1) 2_655 1_555 1_555 no
H(55) C(54) H(56) 109(2) 1_555 1_555 1_555 no
O(51) C(55) O(51) 18(1) 1_555 1_555 2_655 yes
O(51) C(55) C(52) 71(1) 1_555 1_555 2_655 yes
O(51) C(55) C(54) 107(1) 1_555 1_555 1_555 yes
O(51) C(55) C(55) 48.2(9) 1_555 1_555 2_655 yes
O(51) C(55) H(57) 109(1) 1_555 1_555 1_555 no
O(51) C(55) H(58) 109(1) 1_555 1_555 1_555 no
O(51) C(55) C(52) 60(1) 2_655 1_555 2_655 yes
O(51) C(55) C(54) 115(1) 2_655 1_555 1_555 yes
O(51) C(55) C(55) 66(1) 2_655 1_555 2_655 yes
O(51) C(55) H(57) 118(2) 2_655 1_555 1_555 no
O(51) C(55) H(58) 91(2) 2_655 1_555 1_555 no
C(52) C(55) C(54) 73(1) 2_655 1_555 1_555 yes
C(52) C(55) C(55) 101.7(8) 2_655 1_555 2_655 yes
C(52) C(55) H(57) 175(2) 2_655 1_555 1_555 no
C(52) C(55) H(58) 66(1) 2_655 1_555 1_555 no
C(54) C(55) C(55) 82.5(9) 1_555 1_555 2_655 yes
C(54) C(55) H(57) 109(2) 1_555 1_555 1_555 no
C(54) C(55) H(58) 109(1) 1_555 1_555 1_555 no
C(55) C(55) H(57) 81(1) 2_655 1_555 1_555 no
C(55) C(55) H(58) 158(1) 2_655 1_555 1_555 no
H(57) C(55) H(58) 109(1) 1_555 1_555 1_555 no
N(12) B(1) N(12) 113(1) 1_555 1_555 2_555 yes
N(12) B(1) N(22) 106.2(8) 1_555 1_555 1_555 yes
N(12) B(1) H(46) 106.2(8) 1_555 1_555 1_555 no
N(12) B(1) N(22) 106.2(8) 2_555 1_555 1_555 yes
N(12) B(1) H(46) 106.2(8) 2_555 1_555 1_555 no
N(22) B(1) H(46) 118(1) 1_555 1_555 1_555 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru(1) O(1) 2.188(6) 1_555 1_555 yes
Ru(1) O(1) 2.188(6) 1_555 2_555 yes
Ru(1) N(11) 2.060(7) 1_555 1_555 yes
Ru(1) N(11) 2.060(7) 1_555 2_555 yes
Ru(1) N(21) 2.096(10) 1_555 1_555 yes
Ru(1) N(31) 2.060(8) 1_555 1_555 yes
S(1) O(2) 1.449(7) 1_555 1_555 yes
S(1) O(2) 1.449(7) 1_555 2_555 yes
S(1) O(3) 1.47(1) 1_555 1_555 yes
S(1) C(1) 1.86(2) 1_555 1_555 yes
F(1) C(1) 1.26(2) 1_555 1_555 yes
F(2) C(1) 1.29(1) 1_555 1_555 yes
O(41) C(42) 1.43(2) 1_555 1_555 yes
O(41) C(45) 1.43(1) 1_555 1_555 yes
O(51) O(51) 0.53(4) 1_555 2_655 yes
O(51) C(52) 1.54(2) 1_555 1_555 yes
O(51) C(55) 1.54(2) 1_555 1_555 yes
O(51) C(55) 1.25(2) 1_555 2_655 yes
N(11) N(12) 1.420(9) 1_555 1_555 yes
N(11) C(11) 1.31(1) 1_555 1_555 yes
N(12) C(13) 1.36(1) 1_555 1_555 yes
N(12) B(1) 1.51(1) 1_555 1_555 yes
N(21) N(22) 1.36(1) 1_555 1_555 yes
N(21) C(21) 1.34(2) 1_555 1_555 yes
N(22) C(23) 1.34(1) 1_555 1_555 yes
N(22) B(1) 1.66(2) 1_555 1_555 yes
N(31) N(32) 1.37(1) 1_555 1_555 yes
N(31) C(31) 1.31(1) 1_555 1_555 yes
N(32) C(33) 1.31(2) 1_555 1_555 yes
C(11) C(12) 1.40(1) 1_555 1_555 yes
C(11) C(14) 1.51(1) 1_555 1_555 yes
C(12) C(13) 1.36(1) 1_555 1_555 yes
C(13) C(17) 1.53(1) 1_555 1_555 yes
C(14) C(15) 1.51(1) 1_555 1_555 yes
C(14) C(16) 1.53(1) 1_555 1_555 yes
C(17) C(18) 1.43(2) 1_555 1_555 yes
C(17) C(19) 1.50(2) 1_555 1_555 yes
C(21) C(22) 1.41(2) 1_555 1_555 yes
C(21) C(24) 1.51(2) 1_555 1_555 yes
C(22) C(23) 1.39(2) 1_555 1_555 yes
C(23) C(26) 1.52(2) 1_555 1_555 yes
C(24) C(25) 1.49(1) 1_555 1_555 yes
C(24) C(25) 1.49(1) 1_555 2_555 yes
C(26) C(27) 1.53(1) 1_555 1_555 yes
C(26) C(27) 1.53(1) 1_555 2_555 yes
C(31) C(32) 1.35(2) 1_555 1_555 yes
C(31) C(34) 1.61(3) 1_555 1_555 yes
C(32) C(33) 1.41(2) 1_555 1_555 yes
C(33) C(36) 1.54(2) 1_555 1_555 yes
C(34) C(35) 1.51(2) 1_555 1_555 yes
C(34) C(35) 1.51(2) 1_555 2_555 yes
C(36) C(37) 1.52(2) 1_555 1_555 yes
C(36) C(37) 1.52(2) 1_555 2_555 yes
C(42) C(43) 1.40(3) 1_555 1_555 yes
C(43) C(44) 1.43(3) 1_555 1_555 yes
C(44) C(45) 1.44(2) 1_555 1_555 yes
C(52) C(53) 1.54(3) 1_555 1_555 yes
C(52) C(55) 1.69(2) 1_555 2_655 yes
C(53) C(53) 1.18(4) 1_555 2_655 yes
C(53) C(54) 1.54(3) 1_555 1_555 yes
C(53) C(54) 1.02(3) 1_555 2_655 yes
C(54) C(54) 1.12(4) 1_555 2_655 yes
C(54) C(55) 1.54(3) 1_555 1_555 yes
C(55) C(55) 1.52(3) 1_555 2_655 yes
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
F(1) C(35) 3.52(2) 1_555 1_555 ?
F(1) C(35) 3.52(2) 1_555 2_555 ?
F(1) C(37) 3.58(1) 1_555 3_564 ?
F(1) C(37) 3.58(1) 1_555 4_564 ?
O(1) O(41) 2.843(10) 1_555 1_555 ?
O(1) O(2) 2.888(8) 1_555 1_555 ?
O(2) C(34) 3.59(2) 1_555 1_555 ?
O(2) C(35) 3.60(1) 1_555 1_555 ?
O(3) C(25) 3.57(1) 1_555 1_555 ?
O(3) C(25) 3.57(1) 1_555 2_555 ?
O(41) C(25) 3.36(1) 1_555 1_555 ?
O(41) C(15) 3.56(1) 1_555 1_555 ?
O(51) N(32) 3.04(2) 1_555 7_555 ?
O(51) C(36) 3.44(2) 1_555 7_555 ?
N(12) C(52) 3.54(2) 1_555 7_554 ?
N(21) C(45) 3.56(1) 1_555 1_555 ?
N(21) C(45) 3.56(1) 1_555 2_555 ?
C(12) C(52) 3.46(2) 1_555 7_554 ?
C(13) C(52) 3.22(2) 1_555 7_554 ?
C(17) C(52) 3.59(2) 1_555 7_554 ?
C(19) C(52) 3.24(2) 1_555 7_554 ?
C(36) C(55) 3.52(2) 1_555 7_554 ?
C(36) C(55) 3.52(2) 1_555 8_454 ?
C(42) C(55) 3.14(2) 1_555 2_654 ?
C(43) C(55) 3.40(3) 1_555 2_654 ?
