#------------------------------------------------------------------------------
#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/66/7036645.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_7036645
loop_
_publ_author_name
'Ng, Ho-Yuen'
'Cheung, Wai-Man'
'Kwan Huang, Enrique'
'Wong, Kang-Long'
'Sung, Herman H.-Y.'
'Williams, Ian D.'
'Leung, Wa-Hung'
_publ_section_title
;
 Ruthenium chalcogenonitrosyl and bridged nitrido complexes containing
 chelating sulfur and oxygen ligands.
;
_journal_issue                   42
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              18459
_journal_page_last               18468
_journal_paper_doi               10.1039/c5dt02513c
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety
'(C64 H144 N5 P8 Ru2 S8), 0.25(C6 H12), 0.25(C4 H8 O)'
_chemical_formula_sum            'C66.5 H149.5 N5 O0.25 P8 Ru2 S8'
_chemical_formula_weight         1729.79
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2015-08-26
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_audit_update_record
;
2015-09-02 deposited with the CCDC.
2015-09-04 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 102.8792(18)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.7799(4)
_cell_length_b                   15.6193(3)
_cell_length_c                   27.8342(5)
_cell_measurement_reflns_used    11131
_cell_measurement_temperature    99.97(11)
_cell_measurement_theta_max      75.3240
_cell_measurement_theta_min      4.4300
_cell_volume                     9654.4(3)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      99.97(11)
_diffrn_detector_area_resol_mean 10.3587
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_details
;
  1 omega   33.00   86.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -30.0000    0.0000 53

  2 omega  -34.00   14.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.8203   37.0000  120.0000 48

  3 omega  -36.00   34.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.8203   37.0000  -60.0000 70

  4 omega -115.00   -3.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.8203  -19.0000  120.0000 112

  5 omega   33.00   86.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -30.0000   60.0000 53

  6 omega  140.00  174.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  111.0000 -180.0000 34

  7 omega   85.00  176.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703   45.0000 -180.0000 91

  8 omega  106.00  178.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  111.0000  120.0000 72

  9 omega   33.00   89.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -30.0000 -120.0000 56

 10 omega -115.00  -11.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.8203  -57.0000  -30.0000 104

 11 omega    1.00   83.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       40.8203  -99.0000 -150.0000 82

 12 omega   80.00  125.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703   61.0000   30.0000 45
;
_diffrn_measurement_device       'kappa diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0438651000
_diffrn_orient_matrix_UB_12      -0.0436233000
_diffrn_orient_matrix_UB_13      0.0272442000
_diffrn_orient_matrix_UB_21      -0.0531740000
_diffrn_orient_matrix_UB_22      0.0472541000
_diffrn_orient_matrix_UB_23      -0.0334428000
_diffrn_orient_matrix_UB_31      -0.0080188000
_diffrn_orient_matrix_UB_32      -0.0747609000
_diffrn_orient_matrix_UB_33      -0.0369067000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0257
_diffrn_reflns_av_unetI/netI     0.0312
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            22023
_diffrn_reflns_theta_full        66.50
_diffrn_reflns_theta_max         67.50
_diffrn_reflns_theta_min         5.05
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           0.80
_diffrn_source_power             0.040
_diffrn_source_target            Cu
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    5.669
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.58619
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.190
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3686
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.504
_refine_diff_density_min         -0.562
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     417
_refine_ls_number_reflns         8584
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0293
_refine_ls_R_factor_gt           0.0258
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0460P)²+0.2214P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0700
_refine_ls_wR_factor_ref         0.0721
_reflns_number_gt                7670
_reflns_number_total             8584
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt02513c1.cif
_cod_data_source_block           wai135cult
_cod_depositor_comments
'Adding full bibliography for 7036640--7036645.cif.'
_cod_original_cell_volume        9654.5(3)
_cod_original_formula_sum        'C66.50 H149.50 N5 O0.25 P8 Ru2 S8'
_cod_database_code               7036645
#BEGIN Tags that were not found in dictionaries:
_chemical_oxdiff_formula         'Ru2 N S8 P8 N4 Bu16 OC4H8'
_reflns_odcompleteness_completeness 99.14
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2.a Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C6(H6A,H6B,H6C), C7(H7A,
 H7B,H7C), C8(H8A,H8B,H8C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C12(H12A,
 H12B,H12C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C),
 C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C22(H22A,H22B,
 H22C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C26(H26A,H26B,H26C), C27(H27A,
 H27B,H27C), C28(H28A,H28B,H28C), C30(H30A,H30B,H30C), C31(H31A,H31B,H31C),
 C32(H32A,H32B,H32C)
;
_olex2_date_sample_data_collection 1389321155.0
_olex2_submission_special_instructions 'No special instructions were received'
#END Tags that were not found in dictionaries
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y, -z+1/2'
3 'x+1/2, y+1/2, z'
4 '-x+1/2, y+1/2, -z+1/2'
5 '-x, -y, -z'
6 'x, -y, z-1/2'
7 '-x+1/2, -y+1/2, -z'
8 '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_site_symmetry_order
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Ru1 Ru 0.524569(5) 0.709240(8) 0.194426(5) 0.01326(5) Uani 1 d 1 . . .
S1 S 0.632258(19) 0.71689(3) 0.214887(18) 0.01952(11) Uani 1 d 1 . . .
S2 S 0.51353(2) 0.55418(3) 0.188427(17) 0.02013(10) Uani 1 d 1 . . .
S3 S 0.438983(19) 0.70182(3) 0.125572(17) 0.01611(10) Uani 1 d 1 . . .
S4 S 0.53762(2) 0.86390(3) 0.196896(16) 0.01662(10) Uani 1 d 1 . . .
P1 P 0.67908(2) 0.60517(3) 0.215640(19) 0.02274(12) Uani 1 d 1 . . .
P2 P 0.57979(2) 0.49499(3) 0.162667(19) 0.02347(12) Uani 1 d 1 . . .
P3 P 0.407770(19) 0.81357(3) 0.090726(17) 0.01380(10) Uani 1 d 1 . . .
P4 P 0.514645(19) 0.92120(3) 0.129752(17) 0.01645(10) Uani 1 d 1 . . .
N1 N 0.5000 0.71042(13) 0.2500 0.0160(5) Uani 1 d 2 S T P
N2 N 0.64760(7) 0.52692(11) 0.18264(6) 0.0266(4) Uani 1 d 1 . . .
N3 N 0.45329(7) 0.89212(10) 0.09313(6) 0.0174(3) Uani 1 d 1 . . .
C1 C 0.70286(9) 0.56919(14) 0.28112(8) 0.0290(5) Uani 1 d 1 . . .
C2 C 0.74817(10) 0.63071(15) 0.31275(8) 0.0336(5) Uani 1 d 1 . . .
H2A H 0.7326 0.6893 0.3082 0.050 Uiso 1 calc 1 GR . .
H2B H 0.7867 0.6274 0.3027 0.050 Uiso 1 calc 1 GR . .
H2C H 0.7541 0.6146 0.3475 0.050 Uiso 1 calc 1 GR . .
C3 C 0.73012(11) 0.47835(15) 0.28419(9) 0.0378(6) Uani 1 d 1 . . .
H3A H 0.7717 0.4816 0.2801 0.057 Uiso 1 calc 1 GR . .
H3B H 0.7062 0.4426 0.2581 0.057 Uiso 1 calc 1 GR . .
H3C H 0.7298 0.4532 0.3164 0.057 Uiso 1 calc 1 GR . .
C4 C 0.64527(9) 0.56906(14) 0.30133(8) 0.0293(5) Uani 1 d 1 . . .
H4A H 0.6129 0.5400 0.2779 0.044 Uiso 1 calc 1 GR . .
H4B H 0.6333 0.6282 0.3060 0.044 Uiso 1 calc 1 GR . .
H4C H 0.6530 0.5389 0.3330 0.044 Uiso 1 calc 1 GR . .
C5 C 0.74644(9) 0.63692(16) 0.19090(8) 0.0321(5) Uani 1 d 1 . . .
C6 C 0.79547(10) 0.56812(18) 0.20320(9) 0.0434(7) Uani 1 d 1 . . .
H6A H 0.7773 0.5115 0.1954 0.065 Uiso 1 calc 1 GR . .
H6B H 0.8147 0.5709 0.2384 0.065 Uiso 1 calc 1 GR . .
H6C H 0.8257 0.5780 0.1837 0.065 Uiso 1 calc 1 GR . .
C7 C 0.72596(10) 0.64376(17) 0.13480(9) 0.0367(6) Uani 1 d 1 . . .
H7A H 0.6944 0.6873 0.1264 0.055 Uiso 1 calc 1 GR . .
H7B H 0.7102 0.5883 0.1212 0.055 Uiso 1 calc 1 GR . .
H7C H 0.7603 0.6600 0.1209 0.055 Uiso 1 calc 1 GR . .
C8 C 0.77216(10) 0.72485(17) 0.20999(10) 0.0401(6) Uani 1 d 1 . . .
H8A H 0.7835 0.7239 0.2461 0.060 Uiso 1 calc 1 GR . .
H8B H 0.7416 0.7691 0.1991 0.060 Uiso 1 calc 1 GR . .
H8C H 0.8078 0.7374 0.1969 0.060 Uiso 1 calc 1 GR . .
C9 C 0.57616(10) 0.37976(14) 0.18176(9) 0.0364(6) Uani 1 d 1 . . .
C10 C 0.58060(11) 0.37681(15) 0.23757(10) 0.0407(6) Uani 1 d 1 . . .
H10A H 0.5486 0.4121 0.2457 0.061 Uiso 1 calc 1 GR . .
H10B H 0.6199 0.3989 0.2549 0.061 Uiso 1 calc 1 GR . .
H10C H 0.5761 0.3175 0.2478 0.061 Uiso 1 calc 1 GR . .
C11 C 0.62970(12) 0.32886(16) 0.17062(10) 0.0488(7) Uani 1 d 1 . . .
H11A H 0.6673 0.3597 0.1840 0.073 Uiso 1 calc 1 GR . .
H11B H 0.6245 0.3224 0.1349 0.073 Uiso 1 calc 1 GR . .
H11C H 0.6314 0.2722 0.1859 0.073 Uiso 1 calc 1 GR . .
C12 C 0.51649(13) 0.33711(16) 0.15625(12) 0.0552(8) Uani 1 d 1 . . .
H12A H 0.5162 0.3275 0.1214 0.083 Uiso 1 calc 1 GR . .
H12B H 0.4828 0.3745 0.1589 0.083 Uiso 1 calc 1 GR . .
H12C H 0.5124 0.2821 0.1722 0.083 Uiso 1 calc 1 GR . .
C13 C 0.56096(9) 0.50515(15) 0.09383(8) 0.0303(5) Uani 1 d 1 . . .
C14 C 0.60501(12) 0.45346(17) 0.07046(9) 0.0440(6) Uani 1 d 1 . . .
H14A H 0.5960 0.3923 0.0718 0.066 Uiso 1 calc 1 GR . .
H14B H 0.6464 0.4643 0.0887 0.066 Uiso 1 calc 1 GR . .
H14C H 0.6007 0.4710 0.0360 0.066 Uiso 1 calc 1 GR . .
C15 C 0.49548(11) 0.48075(19) 0.07041(9) 0.0444(6) Uani 1 d 1 . . .
H15A H 0.4689 0.5028 0.0908 0.067 Uiso 1 calc 1 GR . .
H15B H 0.4919 0.4183 0.0682 0.067 Uiso 1 calc 1 GR . .
H15C H 0.4839 0.5056 0.0373 0.067 Uiso 1 calc 1 GR . .
C16 C 0.56798(9) 0.59992(15) 0.08304(8) 0.0298(5) Uani 1 d 1 . . .
H16A H 0.6082 0.6193 0.0999 0.045 Uiso 1 calc 1 GR . .
H16B H 0.5375 0.6331 0.0948 0.045 Uiso 1 calc 1 GR . .
H16C H 0.5628 0.6082 0.0474 0.045 Uiso 1 calc 1 GR . .
C17 C 0.34160(8) 0.84890(12) 0.11534(7) 0.0180(4) Uani 1 d 1 . . .
C18 C 0.36409(9) 0.85072(13) 0.17202(7) 0.0222(4) Uani 1 d 1 . . .
H18A H 0.4007 0.8855 0.1808 0.033 Uiso 1 calc 1 GR . .
H18B H 0.3729 0.7922 0.1843 0.033 Uiso 1 calc 1 GR . .
H18C H 0.3329 0.8756 0.1870 0.033 Uiso 1 calc 1 GR . .
C19 C 0.28880(8) 0.78590(13) 0.10282(8) 0.0243(4) Uani 1 d 1 . . .
H19A H 0.3035 0.7276 0.1111 0.037 Uiso 1 calc 1 GR . .
H19B H 0.2703 0.7892 0.0675 0.037 Uiso 1 calc 1 GR . .
H19C H 0.2588 0.8006 0.1218 0.037 Uiso 1 calc 1 GR . .
C20 C 0.31974(9) 0.93809(13) 0.09626(7) 0.0243(4) Uani 1 d 1 . . .
H20A H 0.2989 0.9342 0.0615 0.036 Uiso 1 calc 1 GR . .
H20B H 0.3543 0.9766 0.0995 0.036 Uiso 1 calc 1 GR . .
H20C H 0.2920 0.9605 0.1155 0.036 Uiso 1 calc 1 GR . .
C21 C 0.38278(8) 0.78242(12) 0.02385(7) 0.0190(4) Uani 1 d 1 . . .
C22 C 0.34870(9) 0.69694(13) 0.01653(8) 0.0231(4) Uani 1 d 1 . . .
H22A H 0.3124 0.7014 0.0297 0.035 Uiso 1 calc 1 GR . .
H22B H 0.3746 0.6515 0.0339 0.035 Uiso 1 calc 1 GR . .
H22C H 0.3373 0.6834 -0.0187 0.035 Uiso 1 calc 1 GR . .
C23 C 0.43941(9) 0.77116(14) 0.00303(8) 0.0248(4) Uani 1 d 1 . . .
H23A H 0.4641 0.7246 0.0205 0.037 Uiso 1 calc 1 GR . .
H23B H 0.4628 0.8244 0.0074 0.037 Uiso 1 calc 1 GR . .
H23C H 0.4275 0.7574 -0.0322 0.037 Uiso 1 calc 1 GR . .
C24 C 0.34386(9) 0.85317(13) -0.00594(7) 0.0247(4) Uani 1 d 1 . . .
H24A H 0.3637 0.9087 0.0020 0.037 Uiso 1 calc 1 GR . .
H24B H 0.3043 0.8542 0.0024 0.037 Uiso 1 calc 1 GR . .
H24C H 0.3388 0.8417 -0.0412 0.037 Uiso 1 calc 1 GR . .
C25 C 0.50612(9) 1.03734(13) 0.14456(8) 0.0260(4) Uani 1 d 1 . . .
C26 C 0.45981(10) 1.04338(14) 0.17694(8) 0.0320(5) Uani 1 d 1 . . .
H26A H 0.4740 1.0101 0.2072 0.048 Uiso 1 calc 1 GR . .
H26B H 0.4211 1.0205 0.1589 0.048 Uiso 1 calc 1 GR . .
H26C H 0.4548 1.1034 0.1855 0.048 Uiso 1 calc 1 GR . .
C27 C 0.48123(13) 1.08844(16) 0.09711(10) 0.0451(6) Uani 1 d 1 . . .
H27A H 0.4462 1.0586 0.0773 0.068 Uiso 1 calc 1 GR . .
H27B H 0.5124 1.0936 0.0781 0.068 Uiso 1 calc 1 GR . .
H27C H 0.4692 1.1457 0.1057 0.068 Uiso 1 calc 1 GR . .
C28 C 0.56497(12) 1.07696(17) 0.17324(13) 0.0581(9) Uani 1 d 1 . . .
H28A H 0.5923 1.0858 0.1510 0.087 Uiso 1 calc 1 GR . .
H28B H 0.5839 1.0384 0.2000 0.087 Uiso 1 calc 1 GR . .
H28C H 0.5565 1.1321 0.1871 0.087 Uiso 1 calc 1 GR . .
C29 C 0.57749(8) 0.90541(14) 0.09695(7) 0.0238(4) Uani 1 d 1 . . .
C30 C 0.63939(9) 0.93065(18) 0.12821(9) 0.0402(6) Uani 1 d 1 . . .
H30A H 0.6436 0.9086 0.1618 0.060 Uiso 1 calc 1 GR . .
H30B H 0.6430 0.9932 0.1292 0.060 Uiso 1 calc 1 GR . .
H30C H 0.6710 0.9063 0.1136 0.060 Uiso 1 calc 1 GR . .
C31 C 0.58026(9) 0.80921(14) 0.08770(8) 0.0255(4) Uani 1 d 1 . . .
H31A H 0.5401 0.7884 0.0715 0.038 Uiso 1 calc 1 GR . .
H31B H 0.5940 0.7794 0.1192 0.038 Uiso 1 calc 1 GR . .
H31C H 0.6084 0.7981 0.0665 0.038 Uiso 1 calc 1 GR . .
C32 C 0.56491(11) 0.95281(16) 0.04715(8) 0.0353(5) Uani 1 d 1 . . .
H32A H 0.5717 1.0143 0.0529 0.053 Uiso 1 calc 1 GR . .
H32B H 0.5230 0.9431 0.0298 0.053 Uiso 1 calc 1 GR . .
H32C H 0.5920 0.9312 0.0271 0.053 Uiso 1 calc 1 GR . .
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'
P P 0.2955 0.4335 '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'
S S 0.3331 0.5567 '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_3
S1 Ru1 S2 98.656(16) .
S1 Ru1 S3 142.647(17) .
S1 Ru1 S4 80.299(16) .
S3 Ru1 S2 81.085(15) .
S3 Ru1 S4 98.173(15) .
S4 Ru1 S2 177.239(16) .
N1 Ru1 S1 107.477(14) .
N1 Ru1 S2 91.28(7) .
N1 Ru1 S3 109.873(13) .
N1 Ru1 S4 91.47(7) .
P1 S1 Ru1 117.69(2) .
P2 S2 Ru1 113.76(3) .
P3 S3 Ru1 118.00(2) .
P4 S4 Ru1 113.98(2) .
N2 P1 S1 118.72(6) .
N2 P1 C1 109.01(10) .
N2 P1 C5 106.79(10) .
C1 P1 S1 107.71(7) .
C1 P1 C5 110.69(10) .
C5 P1 S1 103.74(8) .
N2 P2 S2 118.10(7) .
N2 P2 C9 107.43(10) .
N2 P2 C13 108.18(10) .
C9 P2 S2 104.61(8) .
C13 P2 S2 107.67(7) .
C13 P2 C9 110.78(11) .
N3 P3 S3 118.78(6) .
N3 P3 C17 109.04(9) .
N3 P3 C21 106.84(8) .
C17 P3 S3 107.52(6) .
C17 P3 C21 110.30(8) .
C21 P3 S3 104.15(6) .
N3 P4 S4 118.02(6) .
N3 P4 C25 107.17(9) .
N3 P4 C29 107.76(9) .
C25 P4 S4 103.96(7) .
C29 P4 S4 108.74(7) .
C29 P4 C25 111.14(10) .
Ru1 N1 Ru1 178.80(13) 2_655
P1 N2 P2 135.42(11) .
P3 N3 P4 135.28(10) .
C2 C1 P1 112.50(17) .
C2 C1 C3 109.44(17) .
C2 C1 C4 108.07(17) .
C3 C1 P1 110.86(15) .
C4 C1 P1 105.76(13) .
C4 C1 C3 110.1(2) .
C6 C5 P1 110.27(18) .
C6 C5 C8 110.22(19) .
C7 C5 P1 107.68(14) .
C7 C5 C6 108.54(18) .
C7 C5 C8 107.2(2) .
C8 C5 P1 112.77(15) .
C10 C9 P2 108.49(15) .
C10 C9 C11 108.11(19) .
C10 C9 C12 107.8(2) .
C11 C9 P2 110.42(19) .
C12 C9 P2 111.93(16) .
C12 C9 C11 109.9(2) .
C14 C13 P2 111.42(16) .
C15 C13 P2 113.07(17) .
C15 C13 C14 110.67(19) .
C16 C13 P2 105.84(14) .
C16 C13 C14 108.6(2) .
C16 C13 C15 106.95(19) .
C18 C17 P3 105.54(12) .
C19 C17 P3 112.49(13) .
C19 C17 C18 107.97(16) .
C19 C17 C20 109.06(15) .
C20 C17 P3 111.51(13) .
C20 C17 C18 110.16(16) .
C22 C21 P3 112.82(14) .
C22 C21 C23 107.02(16) .
C22 C21 C24 109.85(16) .
C23 C21 P3 107.92(13) .
C23 C21 C24 108.07(16) .
C24 C21 P3 110.96(13) .
C26 C25 P4 107.82(14) .
C26 C25 C27 107.57(18) .
C27 C25 P4 110.40(16) .
C28 C25 P4 112.55(16) .
C28 C25 C26 107.8(2) .
C28 C25 C27 110.5(2) .
C30 C29 P4 113.23(15) .
C30 C29 C32 110.48(18) .
C31 C29 P4 106.01(13) .
C31 C29 C30 106.31(18) .
C31 C29 C32 109.09(18) .
C32 C29 P4 111.42(15) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ru1 S1 2.3945(4) .
Ru1 S2 2.4369(5) .
Ru1 S3 2.4128(4) .
Ru1 S4 2.4331(5) .
Ru1 N1 1.75850(14) .
S1 P1 2.0428(7) .
S2 P2 2.0321(7) .
S3 P3 2.0459(6) .
S4 P4 2.0326(6) .
P1 N2 1.5995(17) .
P1 C1 1.868(2) .
P1 C5 1.883(2) .
P2 N2 1.6002(17) .
P2 C9 1.884(2) .
P2 C13 1.875(2) .
P3 N3 1.5982(16) .
P3 C17 1.8725(18) .
P3 C21 1.885(2) .
P4 N3 1.6011(15) .
P4 C25 1.880(2) .
P4 C29 1.878(2) .
N1 Ru1 1.75850(14) 2_655
C1 C2 1.536(3) .
C1 C3 1.544(3) .
C1 C4 1.538(3) .
C5 C6 1.533(3) .
C5 C7 1.531(3) .
C5 C8 1.541(3) .
C9 C10 1.535(4) .
C9 C11 1.544(3) .
C9 C12 1.538(3) .
C13 C14 1.540(3) .
C13 C15 1.537(3) .
C13 C16 1.526(3) .
C17 C18 1.547(3) .
C17 C19 1.533(3) .
C17 C20 1.534(3) .
C21 C22 1.535(3) .
C21 C23 1.538(3) .
C21 C24 1.539(3) .
C25 C26 1.536(3) .
C25 C27 1.539(3) .
C25 C28 1.530(3) .
C29 C30 1.534(3) .
C29 C31 1.528(3) .
C29 C32 1.541(3) .
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_4
Ru1 S1 P1 N2 25.21(9) .
Ru1 S1 P1 C1 -99.18(8) .
Ru1 S1 P1 C5 143.45(7) .
Ru1 S2 P2 N2 41.98(9) .
Ru1 S2 P2 C9 161.33(8) .
Ru1 S2 P2 C13 -80.78(8) .
Ru1 S3 P3 N3 25.58(8) .
Ru1 S3 P3 C17 -98.73(7) .
Ru1 S3 P3 C21 144.23(6) .
Ru1 S4 P4 N3 44.59(7) .
Ru1 S4 P4 C25 163.07(7) .
Ru1 S4 P4 C29 -78.46(7) .
S1 Ru1 S2 P2 -33.31(3) .
S1 Ru1 S3 P3 -82.10(4) .
S1 Ru1 S4 P4 109.82(3) .
S1 Ru1 N1 Ru1 -93.19(4) 2_655
S1 P1 N2 P2 -28.5(2) .
S1 P1 C1 C2 -65.69(15) .
S1 P1 C1 C3 171.40(14) .
S1 P1 C1 C4 52.06(15) .
S1 P1 C5 C6 163.07(14) .
S1 P1 C5 C7 -78.67(16) .
S1 P1 C5 C8 39.39(18) .
S2 Ru1 S1 P1 4.62(3) .
S2 Ru1 S3 P3 -174.71(3) .
S2 Ru1 S4 P4 41.8(3) .
S2 Ru1 N1 Ru1 6.30(3) 2_655
S2 P2 N2 P1 -8.5(2) .
S2 P2 C9 C10 -54.19(17) .
S2 P2 C9 C11 -172.51(15) .
S2 P2 C9 C12 64.7(2) .
S2 P2 C13 C14 -173.66(15) .
S2 P2 C13 C15 -48.26(19) .
S2 P2 C13 C16 68.49(14) .
S3 Ru1 S1 P1 -82.01(4) .
S3 Ru1 S2 P2 108.88(3) .
S3 Ru1 S4 P4 -32.38(3) .
S3 Ru1 N1 Ru1 87.29(4) 2_655
S3 P3 N3 P4 -23.93(17) .
S3 P3 C17 C18 53.25(13) .
S3 P3 C17 C19 -64.24(14) .
S3 P3 C17 C20 172.87(12) .
S3 P3 C21 C22 42.21(14) .
S3 P3 C21 C23 -75.81(13) .
S3 P3 C21 C24 165.97(12) .
S4 Ru1 S1 P1 -172.80(3) .
S4 Ru1 S2 P2 34.2(3) .
S4 Ru1 S3 P3 2.60(3) .
S4 Ru1 N1 Ru1 -173.48(3) 2_655
S4 P4 N3 P3 -14.39(17) .
S4 P4 C25 C26 -56.00(14) .
S4 P4 C25 C27 -173.25(15) .
S4 P4 C25 C28 62.8(2) .
S4 P4 C29 C30 -50.74(18) .
S4 P4 C29 C31 65.44(13) .
S4 P4 C29 C32 -176.00(13) .
N1 Ru1 S1 P1 98.73(7) .
N1 Ru1 S2 P2 -141.21(3) .
N1 Ru1 S3 P3 97.15(7) .
N1 Ru1 S4 P4 -142.70(2) .
N2 P1 C1 C2 164.25(14) .
N2 P1 C1 C3 41.35(18) .
N2 P1 C1 C4 -77.99(15) .
N2 P1 C5 C6 -70.73(17) .
N2 P1 C5 C7 47.53(18) .
N2 P1 C5 C8 165.58(16) .
N2 P2 C9 C10 72.10(18) .
N2 P2 C9 C11 -46.21(19) .
N2 P2 C9 C12 -169.0(2) .
N2 P2 C13 C14 57.67(19) .
N2 P2 C13 C15 -176.94(17) .
N2 P2 C13 C16 -60.18(16) .
N3 P3 C17 C18 -76.76(14) .
N3 P3 C17 C19 165.74(13) .
N3 P3 C17 C20 42.85(15) .
N3 P3 C21 C22 168.73(13) .
N3 P3 C21 C23 50.71(15) .
N3 P3 C21 C24 -67.51(15) .
N3 P4 C25 C26 69.69(16) .
N3 P4 C25 C27 -47.55(18) .
N3 P4 C25 C28 -171.55(19) .
N3 P4 C29 C30 -179.76(16) .
N3 P4 C29 C31 -63.57(15) .
N3 P4 C29 C32 54.98(17) .
C1 P1 N2 P2 95.25(18) .
C1 P1 C5 C6 47.80(18) .
C1 P1 C5 C7 166.06(15) .
C1 P1 C5 C8 -75.89(19) .
C5 P1 N2 P2 -145.13(17) .
C5 P1 C1 C2 47.08(17) .
C5 P1 C1 C3 -75.83(18) .
C5 P1 C1 C4 164.84(14) .
C9 P2 N2 P1 -126.37(18) .
C9 P2 C13 C14 -59.8(2) .
C9 P2 C13 C15 65.6(2) .
C9 P2 C13 C16 -177.68(14) .
C13 P2 N2 P1 114.00(18) .
C13 P2 C9 C10 -169.94(15) .
C13 P2 C9 C11 71.75(18) .
C13 P2 C9 C12 -51.1(2) .
C17 P3 N3 P4 99.63(15) .
C17 P3 C21 C22 -72.89(15) .
C17 P3 C21 C23 169.09(13) .
C17 P3 C21 C24 50.87(15) .
C21 P3 N3 P4 -141.17(14) .
C21 P3 C17 C18 166.21(12) .
C21 P3 C17 C19 48.71(16) .
C21 P3 C17 C20 -74.18(15) .
C25 P4 N3 P3 -131.16(15) .
C25 P4 C29 C30 63.11(19) .
C25 P4 C29 C31 179.29(13) .
C25 P4 C29 C32 -62.16(17) .
C29 P4 N3 P3 109.16(15) .
C29 P4 C25 C26 -172.81(14) .
C29 P4 C25 C27 69.95(18) .
C29 P4 C25 C28 -54.0(2) .
