#------------------------------------------------------------------------------
#$Date: 2023-05-11 01:47:38 +0300 (Thu, 11 May 2023) $
#$Revision: 283665 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/90/1569091.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_1569091
_journal_paper_doi               10.1039/D3DT00929G
_chemical_formula_moiety         'C56 H40 N10 O2 Ru2 S2, 2(Cl O4), C2 H3 N'
_chemical_formula_sum            'C58 H43 Cl2 N11 O10 Ru2 S2'
_chemical_formula_weight         1391.19
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2022-02-27
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2022-09-28 deposited with the CCDC.	2023-05-10 downloaded from the CCDC.
;
_cell_angle_alpha                91.8780(10)
_cell_angle_beta                 97.0280(10)
_cell_angle_gamma                108.5750(10)
_cell_formula_units_Z            2
_cell_length_a                   12.6483(2)
_cell_length_b                   14.5341(2)
_cell_length_c                   16.9022(2)
_cell_measurement_reflns_used    25881
_cell_measurement_temperature    150.00(2)
_cell_measurement_theta_max      26.2610
_cell_measurement_theta_min      1.8400
_cell_volume                     2914.66(7)
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  φ   -339.92  20.08   0.80    2.00  15.81  -9.84 -59.25    --   450
  2  ω    -65.46   0.14   0.80    2.00    --  -19.34  94.56 145.16   82
  3  ω    -60.89  -0.09   0.80    2.00    --  -14.77  94.56 -34.84   76
  4  ω   -100.81  15.19   0.80    2.00    --   -9.84 -59.25 -51.92  145
  5  ω   -100.81  15.19   0.80    2.00    --   -9.84 -59.25 164.08  145
  6  ω    -65.46   0.14   0.80    2.00    --  -19.34  94.56   1.16   82
  7  φ   -349.73  10.27   0.80    2.00   6.61  -9.84 -31.50    --   450
  8  ω    -65.46   0.14   0.80    2.00    --  -19.34  94.56  73.16   82
  9  ω   -100.81  15.19   0.80    2.00    --   -9.84 -59.25  20.08  145
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type
'Saxi-CrysAlisPro-abstract goniometer imported SAXI images'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0099303000
_diffrn_orient_matrix_UB_12      0.0411477000
_diffrn_orient_matrix_UB_13      -0.0229452000
_diffrn_orient_matrix_UB_21      0.0239045000
_diffrn_orient_matrix_UB_22      -0.0228828000
_diffrn_orient_matrix_UB_23      -0.0273010000
_diffrn_orient_matrix_UB_31      -0.0538522000
_diffrn_orient_matrix_UB_32      -0.0211990000
_diffrn_orient_matrix_UB_33      -0.0229448000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0580
_diffrn_reflns_av_unetI/netI     0.0289
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            108801
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.715
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.750
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.95276
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'metallic dark violet'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.585
_exptl_crystal_description       block
_exptl_crystal_F_000             1404
_exptl_crystal_size_max          0.69
_exptl_crystal_size_mid          0.56
_exptl_crystal_size_min          0.48
_refine_diff_density_max         1.880
_refine_diff_density_min         -1.387
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     767
_refine_ls_number_reflns         10237
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0490
_refine_ls_R_factor_gt           0.0392
_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)+(0.0470P)²+7.0008P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0981
_refine_ls_wR_factor_ref         0.1050
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8551
_reflns_number_total             10237
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt00929g2.cif
_cod_data_source_block           '[1](ClO4)2'
_cod_database_code               1569091
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.715
_shelx_estimated_absorpt_t_min   0.626
_reflns_odcompleteness_completeness 80.23
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     36.82
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C25(H25), C16(H16), C23(H23), C24(H24), C36(H36), C46(H46), C20(H20),
 C13(H13), C9(H9), C6(H6), C26(H26), C33(H33), C17(H17), C30(H30), C15(H15),
 C7(H7), C44(H44), C14(H14), C8(H8), C45(H45), C43(H43), C19(H19), C37(H37),
 C56(H56), C27(H27), C48(H48), C18(H18), C40(H40), C34(H34), C38(H38), C35(H35),
  C47(H47), C29(H29), C53(H53), C55(H55), C28(H28), C49(H49), C50(H50),
 C39(H39), C54(H54)
2.b Idealised Me refined as rotating group:
 C58(H58A,H58B,H58C)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.167
_oxdiff_exptl_absorpt_empirical_full_min 0.838
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.72141(2) 0.57046(2) 0.80066(2) 0.02162(9) Uani 1 1 d . . . . .
Ru2 Ru 0.18380(2) 0.15815(2) 0.69392(2) 0.02177(9) Uani 1 1 d . . . . .
S1 S 0.48409(7) 0.25587(6) 0.81501(5) 0.0251(2) Uani 1 1 d . . . . .
S2 S 0.43117(7) 0.46804(6) 0.67719(5) 0.02384(19) Uani 1 1 d . . . . .
Cl2 Cl 0.27136(9) 0.77971(9) 0.63478(8) 0.0484(3) Uani 1 1 d . . . . .
Cl1 Cl 0.72220(14) 1.00107(10) 0.85762(10) 0.0710(4) Uani 1 1 d . . . . .
O1 O 0.7861(2) 0.53621(18) 0.90884(15) 0.0296(6) Uani 1 1 d . . . . .
O2 O 0.0850(2) 0.21273(18) 0.61554(16) 0.0315(6) Uani 1 1 d . . . . .
N2 N 0.3170(2) 0.2894(2) 0.70046(17) 0.0206(6) Uani 1 1 d . . . . .
N8 N 0.2599(2) 0.0958(2) 0.77946(18) 0.0258(7) Uani 1 1 d . . . . .
N1 N 0.5951(2) 0.4348(2) 0.79137(17) 0.0219(6) Uani 1 1 d . . . . .
N6 N 0.6549(2) 0.6226(2) 0.70310(18) 0.0249(7) Uani 1 1 d . . . . .
N5 N 0.6218(2) 0.6361(2) 0.85099(18) 0.0264(7) Uani 1 1 d . . . . .
N7 N 0.1357(2) 0.2069(2) 0.79419(18) 0.0258(7) Uani 1 1 d . . . . .
N4 N 0.8314(2) 0.5205(2) 0.74724(18) 0.0269(7) Uani 1 1 d . . . . .
N9 N 0.0497(3) 0.0323(2) 0.67238(18) 0.0280(7) Uani 1 1 d . . . . .
N3 N 0.8598(2) 0.6926(2) 0.81434(18) 0.0251(7) Uani 1 1 d . . . . .
N10 N 0.2264(3) 0.0945(2) 0.59805(19) 0.0325(7) Uani 1 1 d . . . . .
O3 O 0.6480(3) 1.0263(3) 0.9024(3) 0.0711(11) Uani 1 1 d . . . . .
C22 C 0.9372(3) 0.5854(3) 0.7495(2) 0.0276(8) Uani 1 1 d . . . . .
C11 C 0.2168(3) 0.3722(2) 0.6033(2) 0.0225(7) Uani 1 1 d . . . . .
C10 C 0.3100(3) 0.3657(2) 0.6598(2) 0.0208(7) Uani 1 1 d . . . . .
C4 C 0.6958(3) 0.3608(3) 0.8935(2) 0.0247(8) Uani 1 1 d . . . . .
C3 C 0.6028(3) 0.3607(3) 0.8337(2) 0.0239(8) Uani 1 1 d . . . . .
O7 O 0.1742(3) 0.8071(4) 0.6361(3) 0.0809(13) Uani 1 1 d . . . . .
C42 C 0.2464(3) 0.1154(3) 0.8564(2) 0.0287(8) Uani 1 1 d . . . . .
C2 C 0.4217(3) 0.3155(2) 0.7469(2) 0.0222(7) Uani 1 1 d . . . . .
C25 C 0.8897(4) 0.4026(3) 0.6775(3) 0.0387(10) Uani 1 1 d . . . . .
H25 H 0.871755 0.338815 0.652893 0.046 Uiso 1 1 calc R U . . .
C32 C 0.5909(3) 0.6797(2) 0.7180(2) 0.0269(8) Uani 1 1 d . . . . .
C21 C 0.9535(3) 0.6821(3) 0.7884(2) 0.0277(8) Uani 1 1 d . . . . .
C5 C 0.7784(3) 0.4486(3) 0.9292(2) 0.0259(8) Uani 1 1 d . . . . .
C16 C 0.2318(3) 0.4608(3) 0.5651(2) 0.0311(9) Uani 1 1 d . . . . .
H16 H 0.300592 0.512775 0.579142 0.037 Uiso 1 1 calc R U . . .
C23 C 1.0204(3) 0.5612(3) 0.7166(3) 0.0369(10) Uani 1 1 d . . . . .
H23 H 1.093225 0.607835 0.718574 0.044 Uiso 1 1 calc R U . . .
C24 C 0.9969(3) 0.4690(3) 0.6808(3) 0.0394(10) Uani 1 1 d . . . . .
H24 H 1.053700 0.451194 0.658602 0.047 Uiso 1 1 calc R U . . .
C31 C 0.5730(3) 0.6877(3) 0.8019(2) 0.0272(8) Uani 1 1 d . . . . .
C36 C 0.6671(3) 0.6057(3) 0.6261(2) 0.0289(8) Uani 1 1 d . . . . .
H36 H 0.714102 0.568690 0.614964 0.035 Uiso 1 1 calc R U . . .
C1 C 0.4927(3) 0.4064(3) 0.7429(2) 0.0218(7) Uani 1 1 d . . . . .
C41 C 0.1771(3) 0.1793(3) 0.8650(2) 0.0319(9) Uani 1 1 d . . . . .
C12 C 0.1119(3) 0.2965(3) 0.5845(2) 0.0256(8) Uani 1 1 d . . . . .
C46 C 0.3181(3) 0.0348(3) 0.7664(3) 0.0332(9) Uani 1 1 d . . . . .
H46 H 0.324069 0.017528 0.712797 0.040 Uiso 1 1 calc R U . . .
C20 C 1.0558(3) 0.7581(3) 0.7999(3) 0.0386(10) Uani 1 1 d . . . . .
H20 H 1.120098 0.750030 0.780742 0.046 Uiso 1 1 calc R U . . .
C13 C 0.0292(3) 0.3145(3) 0.5275(2) 0.0336(9) Uani 1 1 d . . . . .
H13 H -0.042431 0.265720 0.514924 0.040 Uiso 1 1 calc R U . . .
O4 O 0.8018(4) 1.0845(3) 0.8326(3) 0.0909(14) Uani 1 1 d . . . . .
C9 C 0.7006(3) 0.2709(3) 0.9199(2) 0.0337(9) Uani 1 1 d . . . . .
H9 H 0.647217 0.212294 0.894626 0.040 Uiso 1 1 calc R U . . .
C6 C 0.8561(3) 0.4401(3) 0.9942(2) 0.0336(9) Uani 1 1 d . . . . .
H6 H 0.908912 0.497548 1.021651 0.040 Uiso 1 1 calc R U . . .
C26 C 0.8097(3) 0.4309(3) 0.7106(2) 0.0330(9) Uani 1 1 d . . . . .
H26 H 0.735899 0.385489 0.707540 0.040 Uiso 1 1 calc R U . . .
N11 N 0.3674(4) 0.4300(3) 0.8892(2) 0.0546(11) Uani 1 1 d . . . . .
C33 C 0.5402(3) 0.7193(3) 0.6568(3) 0.0354(9) Uani 1 1 d . . . . .
H33 H 0.499331 0.761458 0.668747 0.042 Uiso 1 1 calc R U . . .
C17 C 0.8682(3) 0.7789(3) 0.8509(2) 0.0323(9) Uani 1 1 d . . . . .
H17 H 0.802779 0.787340 0.867775 0.039 Uiso 1 1 calc R U . . .
C30 C 0.5094(4) 0.7398(3) 0.8304(3) 0.0409(10) Uani 1 1 d . . . . .
H30 H 0.476047 0.775947 0.795488 0.049 Uiso 1 1 calc R U . . .
C15 C 0.1515(3) 0.4738(3) 0.5093(2) 0.0351(9) Uani 1 1 d . . . . .
H15 H 0.165116 0.532813 0.483709 0.042 Uiso 1 1 calc R U . . .
C7 C 0.8574(3) 0.3514(3) 1.0186(3) 0.0394(10) Uani 1 1 d . . . . .
H7 H 0.911848 0.348653 1.061708 0.047 Uiso 1 1 calc R U . . .
C44 C 0.3595(4) 0.0200(3) 0.9052(3) 0.0425(11) Uani 1 1 d . . . . .
H44 H 0.396311 -0.003876 0.948285 0.051 Uiso 1 1 calc R U . . .
C14 C 0.0487(3) 0.3986(3) 0.4904(2) 0.0359(9) Uani 1 1 d . . . . .
H14 H -0.007907 0.406491 0.451357 0.043 Uiso 1 1 calc R U . . .
C8 C 0.7806(4) 0.2655(3) 0.9814(3) 0.0394(10) Uani 1 1 d . . . . .
H8 H 0.782909 0.204196 0.997864 0.047 Uiso 1 1 calc R U . . .
C45 C 0.3691(4) -0.0034(3) 0.8273(3) 0.0418(11) Uani 1 1 d . . . . .
H45 H 0.410489 -0.045298 0.815903 0.050 Uiso 1 1 calc R U . . .
C43 C 0.2960(3) 0.0781(3) 0.9199(3) 0.0399(10) Uani 1 1 d . . . . .
H43 H 0.286216 0.092824 0.973111 0.048 Uiso 1 1 calc R U . . .
C19 C 1.0630(4) 0.8447(3) 0.8390(3) 0.0448(11) Uani 1 1 d . . . . .
H19 H 1.132548 0.896561 0.848127 0.054 Uiso 1 1 calc R U . . .
C37 C 0.0696(3) 0.2629(3) 0.7971(3) 0.0351(9) Uani 1 1 d . . . . .
H37 H 0.040776 0.282720 0.748410 0.042 Uiso 1 1 calc R U . . .
C52 C 0.1489(4) 0.0085(3) 0.5661(2) 0.0377(10) Uani 1 1 d . . . . .
C51 C 0.0492(4) -0.0258(3) 0.6075(3) 0.0382(10) Uani 1 1 d . . . . .
C56 C 0.3215(4) 0.1268(3) 0.5656(3) 0.0402(10) Uani 1 1 d . . . . .
H56 H 0.375136 0.187443 0.586670 0.048 Uiso 1 1 calc R U . . .
C27 C 0.6064(3) 0.6347(3) 0.9285(2) 0.0333(9) Uani 1 1 d . . . . .
H27 H 0.640082 0.598189 0.962780 0.040 Uiso 1 1 calc R U . . .
C57 C 0.3180(4) 0.4761(3) 0.8606(3) 0.0422(10) Uani 1 1 d . . . . .
C48 C -0.1308(4) -0.0786(3) 0.6898(3) 0.0442(11) Uani 1 1 d . . . . .
H48 H -0.193058 -0.095013 0.718931 0.053 Uiso 1 1 calc R U . . .
C18 C 0.9679(3) 0.8554(3) 0.8648(3) 0.0380(10) Uani 1 1 d . . . . .
H18 H 0.971155 0.914811 0.891845 0.046 Uiso 1 1 calc R U . . .
O8 O 0.3705(4) 0.8618(3) 0.6445(4) 0.1026(17) Uani 1 1 d . . . . .
C40 C 0.1512(4) 0.2082(3) 0.9372(3) 0.0436(11) Uani 1 1 d . . . . .
H40 H 0.179985 0.188212 0.985805 0.052 Uiso 1 1 calc R U . . .
C34 C 0.5494(3) 0.6972(3) 0.5783(3) 0.0395(10) Uani 1 1 d . . . . .
H34 H 0.511850 0.720959 0.535644 0.047 Uiso 1 1 calc R U . . .
C38 C 0.0415(4) 0.2929(3) 0.8675(3) 0.0453(11) Uani 1 1 d . . . . .
H38 H -0.006431 0.331743 0.867118 0.054 Uiso 1 1 calc R U . . .
C35 C 0.6144(3) 0.6399(3) 0.5633(3) 0.0370(10) Uani 1 1 d . . . . .
H35 H 0.622667 0.624234 0.509860 0.044 Uiso 1 1 calc R U . . .
C47 C -0.0404(3) 0.0055(3) 0.7112(3) 0.0381(10) Uani 1 1 d . . . . .
H47 H -0.042151 0.046385 0.755749 0.046 Uiso 1 1 calc R U . . .
C29 C 0.4947(4) 0.7390(4) 0.9100(3) 0.0494(12) Uani 1 1 d . . . . .
H29 H 0.451883 0.775056 0.930554 0.059 Uiso 1 1 calc R U . . .
C53 C 0.1667(5) -0.0428(3) 0.5012(3) 0.0591(14) Uani 1 1 d . . . . .
H53 H 0.110294 -0.101232 0.478440 0.071 Uiso 1 1 calc R U . . .
C55 C 0.3461(5) 0.0773(3) 0.5037(3) 0.0535(13) Uani 1 1 d . . . . .
H55 H 0.416387 0.101313 0.484210 0.064 Uiso 1 1 calc R U . . .
C28 C 0.5429(4) 0.6852(3) 0.9591(3) 0.0441(11) Uani 1 1 d . . . . .
H28 H 0.532521 0.682894 1.013845 0.053 Uiso 1 1 calc R U . . .
O5 O 0.7706(5) 0.9411(4) 0.8967(3) 0.118(2) Uani 1 1 d . . . . .
C49 C -0.1288(4) -0.1375(3) 0.6261(3) 0.0565(14) Uani 1 1 d . . . . .
H49 H -0.189169 -0.196362 0.610902 0.068 Uiso 1 1 calc R U . . .
O9 O 0.2797(4) 0.7175(5) 0.6935(4) 0.148(3) Uani 1 1 d . . . . .
O10 O 0.2651(5) 0.7334(5) 0.5595(4) 0.130(2) Uani 1 1 d . . . . .
C58 C 0.2540(4) 0.5335(4) 0.8223(3) 0.0577(13) Uani 1 1 d . . . . .
H58A H 0.286918 0.559882 0.774945 0.087 Uiso 1 1 calc R U . . .
H58B H 0.256328 0.587103 0.859834 0.087 Uiso 1 1 calc R U . . .
H58C H 0.175711 0.492142 0.806222 0.087 Uiso 1 1 calc R U . . .
C50 C -0.0394(4) -0.1114(3) 0.5840(3) 0.0550(13) Uani 1 1 d . . . . .
H50 H -0.037864 -0.151598 0.538927 0.066 Uiso 1 1 calc R U . . .
C39 C 0.0841(4) 0.2658(4) 0.9381(3) 0.0537(13) Uani 1 1 d . . . . .
H39 H 0.067074 0.286699 0.987451 0.064 Uiso 1 1 calc R U . . .
C54 C 0.2652(5) -0.0093(4) 0.4701(3) 0.0660(16) Uani 1 1 d . . . . .
H54 H 0.278521 -0.044372 0.426106 0.079 Uiso 1 1 calc R U . . .
O6 O 0.6568(5) 0.9414(4) 0.7844(3) 0.133(2) Uani 1 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'
Cl Cl 0.1484 0.1585 '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'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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
O1 Ru1 N1 88.19(11) . . ?
N6 Ru1 O1 171.05(11) . . ?
N6 Ru1 N1 96.39(11) . . ?
N6 Ru1 N5 78.89(12) . . ?
N6 Ru1 N4 98.17(12) . . ?
N6 Ru1 N3 89.85(11) . . ?
N5 Ru1 O1 93.35(11) . . ?
N5 Ru1 N1 91.40(11) . . ?
N4 Ru1 O1 89.07(11) . . ?
N4 Ru1 N1 94.77(12) . . ?
N4 Ru1 N5 173.44(12) . . ?
N3 Ru1 O1 86.31(11) . . ?
N3 Ru1 N1 172.04(11) . . ?
N3 Ru1 N5 94.66(12) . . ?
N3 Ru1 N4 79.40(12) . . ?
O2 Ru2 N2 90.46(10) . . ?
N8 Ru2 O2 171.24(11) . . ?
N8 Ru2 N2 95.99(11) . . ?
N8 Ru2 N7 79.56(12) . . ?
N8 Ru2 N9 90.15(12) . . ?
N8 Ru2 N10 96.25(13) . . ?
N7 Ru2 O2 94.64(12) . . ?
N7 Ru2 N2 89.27(11) . . ?
N7 Ru2 N10 173.72(12) . . ?
N9 Ru2 O2 83.86(11) . . ?
N9 Ru2 N2 172.70(11) . . ?
N9 Ru2 N7 95.74(12) . . ?
N9 Ru2 N10 79.51(13) . . ?
N10 Ru2 O2 88.97(12) . . ?
N10 Ru2 N2 95.85(12) . . ?
C2 S1 C3 89.38(17) . . ?
C1 S2 C10 89.48(16) . . ?
O7 Cl2 O8 111.6(3) . . ?
O9 Cl2 O7 111.0(3) . . ?
O9 Cl2 O8 109.4(3) . . ?
O9 Cl2 O10 109.7(5) . . ?
O10 Cl2 O7 108.5(3) . . ?
O10 Cl2 O8 106.5(4) . . ?
O3 Cl1 O4 111.9(3) . . ?
O3 Cl1 O6 108.8(3) . . ?
O4 Cl1 O6 107.1(3) . . ?
O5 Cl1 O3 111.3(3) . . ?
O5 Cl1 O4 113.3(4) . . ?
O5 Cl1 O6 103.9(4) . . ?
C5 O1 Ru1 125.8(2) . . ?
C12 O2 Ru2 128.7(2) . . ?
C10 N2 Ru2 122.9(2) . . ?
C10 N2 C2 108.6(3) . . ?
C2 N2 Ru2 128.4(2) . . ?
C42 N8 Ru2 116.1(3) . . ?
C46 N8 Ru2 125.9(3) . . ?
C46 N8 C42 118.0(3) . . ?
C3 N1 Ru1 123.7(2) . . ?
C3 N1 C1 109.0(3) . . ?
C1 N1 Ru1 127.3(2) . . ?
C32 N6 Ru1 115.8(2) . . ?
C36 N6 Ru1 126.6(3) . . ?
C36 N6 C32 117.6(3) . . ?
C31 N5 Ru1 115.9(2) . . ?
C27 N5 Ru1 124.8(3) . . ?
C27 N5 C31 119.2(3) . . ?
C41 N7 Ru2 115.4(3) . . ?
C37 N7 Ru2 126.8(3) . . ?
C37 N7 C41 117.8(3) . . ?
C22 N4 Ru1 115.5(2) . . ?
C26 N4 Ru1 126.8(3) . . ?
C26 N4 C22 117.7(3) . . ?
C51 N9 Ru2 115.4(3) . . ?
C47 N9 Ru2 127.0(3) . . ?
C47 N9 C51 117.4(3) . . ?
C21 N3 Ru1 115.6(2) . . ?
C17 N3 Ru1 126.0(3) . . ?
C17 N3 C21 118.2(3) . . ?
C52 N10 Ru2 115.2(3) . . ?
C56 N10 Ru2 127.2(3) . . ?
C56 N10 C52 117.6(4) . . ?
N4 C22 C21 114.5(3) . . ?
N4 C22 C23 121.8(4) . . ?
C23 C22 C21 123.7(4) . . ?
C16 C11 C10 117.6(3) . . ?
C12 C11 C10 124.1(3) . . ?
C12 C11 C16 118.3(3) . . ?
N2 C10 S2 114.3(2) . . ?
N2 C10 C11 128.3(3) . . ?
C11 C10 S2 117.3(3) . . ?
C5 C4 C3 122.2(3) . . ?
C9 C4 C3 118.6(3) . . ?
C9 C4 C5 119.1(3) . . ?
N1 C3 S1 114.3(3) . . ?
N1 C3 C4 126.8(3) . . ?
C4 C3 S1 118.9(3) . . ?
N8 C42 C41 114.4(3) . . ?
N8 C42 C43 121.2(4) . . ?
C43 C42 C41 124.4(4) . . ?
N2 C2 S1 133.2(3) . . ?
C1 C2 S1 109.4(3) . . ?
C1 C2 N2 117.4(3) . . ?
C24 C25 H25 120.6 . . ?
C26 C25 H25 120.6 . . ?
C26 C25 C24 118.7(4) . . ?
N6 C32 C31 114.5(3) . . ?
N6 C32 C33 121.6(4) . . ?
C33 C32 C31 123.7(4) . . ?
N3 C21 C22 114.7(3) . . ?
N3 C21 C20 121.1(4) . . ?
C20 C21 C22 124.1(4) . . ?
O1 C5 C4 125.5(3) . . ?
O1 C5 C6 117.4(3) . . ?
C6 C5 C4 117.0(3) . . ?
C11 C16 H16 118.7 . . ?
C15 C16 C11 122.6(4) . . ?
C15 C16 H16 118.7 . . ?
C22 C23 H23 120.3 . . ?
C24 C23 C22 119.5(4) . . ?
C24 C23 H23 120.3 . . ?
C25 C24 H24 120.3 . . ?
C23 C24 C25 119.4(4) . . ?
C23 C24 H24 120.3 . . ?
N5 C31 C32 114.3(3) . . ?
N5 C31 C30 121.1(4) . . ?
C30 C31 C32 124.6(4) . . ?
N6 C36 H36 118.6 . . ?
N6 C36 C35 122.8(4) . . ?
C35 C36 H36 118.6 . . ?
N1 C1 S2 131.7(3) . . ?
C2 C1 S2 110.2(3) . . ?
C2 C1 N1 118.0(3) . . ?
N7 C41 C42 114.5(3) . . ?
N7 C41 C40 120.9(4) . . ?
C40 C41 C42 124.6(4) . . ?
O2 C12 C11 125.3(3) . . ?
O2 C12 C13 117.6(3) . . ?
C11 C12 C13 117.1(3) . . ?
N8 C46 H46 118.6 . . ?
N8 C46 C45 122.7(4) . . ?
C45 C46 H46 118.6 . . ?
C21 C20 H20 120.2 . . ?
C19 C20 C21 119.6(4) . . ?
C19 C20 H20 120.2 . . ?
C12 C13 H13 118.7 . . ?
C14 C13 C12 122.7(4) . . ?
C14 C13 H13 118.7 . . ?
C4 C9 H9 119.0 . . ?
C8 C9 C4 122.0(4) . . ?
C8 C9 H9 119.0 . . ?
C5 C6 H6 119.0 . . ?
C7 C6 C5 122.0(4) . . ?
C7 C6 H6 119.0 . . ?
N4 C26 C25 122.9(4) . . ?
N4 C26 H26 118.5 . . ?
C25 C26 H26 118.5 . . ?
C32 C33 H33 120.1 . . ?
C34 C33 C32 119.7(4) . . ?
C34 C33 H33 120.1 . . ?
N3 C17 H17 118.7 . . ?
N3 C17 C18 122.7(4) . . ?
C18 C17 H17 118.7 . . ?
C31 C30 H30 120.2 . . ?
C29 C30 C31 119.6(4) . . ?
C29 C30 H30 120.2 . . ?
C16 C15 H15 120.6 . . ?
C16 C15 C14 118.9(4) . . ?
C14 C15 H15 120.6 . . ?
C6 C7 H7 119.5 . . ?
C6 C7 C8 121.1(4) . . ?
C8 C7 H7 119.5 . . ?
C45 C44 H44 120.4 . . ?
C43 C44 H44 120.4 . . ?
C43 C44 C45 119.2(4) . . ?
C13 C14 C15 120.5(4) . . ?
C13 C14 H14 119.8 . . ?
C15 C14 H14 119.8 . . ?
C9 C8 C7 118.7(4) . . ?
C9 C8 H8 120.7 . . ?
C7 C8 H8 120.7 . . ?
C46 C45 C44 119.2(4) . . ?
C46 C45 H45 120.4 . . ?
C44 C45 H45 120.4 . . ?
C42 C43 H43 120.2 . . ?
C44 C43 C42 119.6(4) . . ?
C44 C43 H43 120.2 . . ?
C20 C19 H19 120.4 . . ?
C20 C19 C18 119.2(4) . . ?
C18 C19 H19 120.4 . . ?
N7 C37 H37 118.5 . . ?
N7 C37 C38 123.1(4) . . ?
C38 C37 H37 118.5 . . ?
N10 C52 C51 114.8(3) . . ?
N10 C52 C53 121.4(4) . . ?
C53 C52 C51 123.7(4) . . ?
N9 C51 C52 115.0(3) . . ?
N9 C51 C50 121.4(4) . . ?
C50 C51 C52 123.7(4) . . ?
N10 C56 H56 118.2 . . ?
N10 C56 C55 123.6(4) . . ?
C55 C56 H56 118.2 . . ?
N5 C27 H27 119.3 . . ?
N5 C27 C28 121.4(4) . . ?
C28 C27 H27 119.3 . . ?
N11 C57 C58 178.7(5) . . ?
C47 C48 H48 120.7 . . ?
C49 C48 H48 120.7 . . ?
C49 C48 C47 118.6(4) . . ?
C17 C18 C19 119.2(4) . . ?
C17 C18 H18 120.4 . . ?
C19 C18 H18 120.4 . . ?
C41 C40 H40 120.1 . . ?
C39 C40 C41 119.8(4) . . ?
C39 C40 H40 120.1 . . ?
C33 C34 H34 120.7 . . ?
C33 C34 C35 118.6(4) . . ?
C35 C34 H34 120.7 . . ?
C37 C38 H38 120.6 . . ?
C39 C38 C37 118.7(4) . . ?
C39 C38 H38 120.6 . . ?
C36 C35 C34 119.6(4) . . ?
C36 C35 H35 120.2 . . ?
C34 C35 H35 120.2 . . ?
N9 C47 C48 123.3(4) . . ?
N9 C47 H47 118.4 . . ?
C48 C47 H47 118.4 . . ?
C30 C29 H29 120.5 . . ?
C28 C29 C30 119.0(4) . . ?
C28 C29 H29 120.5 . . ?
C52 C53 H53 120.1 . . ?
C54 C53 C52 119.8(5) . . ?
C54 C53 H53 120.1 . . ?
C56 C55 H55 120.9 . . ?
C56 C55 C54 118.3(5) . . ?
C54 C55 H55 120.9 . . ?
C27 C28 H28 120.2 . . ?
C29 C28 C27 119.7(4) . . ?
C29 C28 H28 120.2 . . ?
C48 C49 H49 120.2 . . ?
C48 C49 C50 119.7(4) . . ?
C50 C49 H49 120.2 . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C51 C50 H50 120.2 . . ?
C49 C50 C51 119.6(4) . . ?
C49 C50 H50 120.2 . . ?
C40 C39 C38 119.6(4) . . ?
C40 C39 H39 120.2 . . ?
C38 C39 H39 120.2 . . ?
C53 C54 C55 119.1(5) . . ?
C53 C54 H54 120.4 . . ?
C55 C54 H54 120.4 . . ?
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 O1 2.053(3) . ?
Ru1 N1 2.093(3) . ?
Ru1 N6 2.037(3) . ?
Ru1 N5 2.048(3) . ?
Ru1 N4 2.047(3) . ?
Ru1 N3 2.041(3) . ?
Ru2 O2 2.059(2) . ?
Ru2 N2 2.094(3) . ?
Ru2 N8 2.035(3) . ?
Ru2 N7 2.047(3) . ?
Ru2 N9 2.045(3) . ?
Ru2 N10 2.051(3) . ?
S1 C3 1.753(4) . ?
S1 C2 1.725(4) . ?
S2 C10 1.748(3) . ?
S2 C1 1.714(3) . ?
Cl2 O7 1.410(4) . ?
Cl2 O8 1.417(4) . ?
Cl2 O9 1.381(5) . ?
Cl2 O10 1.401(5) . ?
Cl1 O3 1.401(4) . ?
Cl1 O4 1.422(4) . ?
Cl1 O5 1.359(5) . ?
Cl1 O6 1.480(5) . ?
O1 C5 1.307(4) . ?
O2 C12 1.302(4) . ?
N2 C10 1.343(4) . ?
N2 C2 1.386(4) . ?
N8 C42 1.366(5) . ?
N8 C46 1.348(5) . ?
N1 C3 1.333(5) . ?
N1 C1 1.377(4) . ?
N6 C32 1.368(5) . ?
N6 C36 1.353(5) . ?
N5 C31 1.358(5) . ?
N5 C27 1.347(5) . ?
N7 C41 1.371(5) . ?
N7 C37 1.345(5) . ?
N4 C22 1.365(5) . ?
N4 C26 1.353(5) . ?
N9 C51 1.360(5) . ?
N9 C47 1.341(5) . ?
N3 C21 1.363(5) . ?
N3 C17 1.347(5) . ?
N10 C52 1.363(5) . ?
N10 C56 1.337(5) . ?
C22 C21 1.474(5) . ?
C22 C23 1.380(6) . ?
C11 C10 1.454(5) . ?
C11 C16 1.429(5) . ?
C11 C12 1.419(5) . ?
C4 C3 1.454(5) . ?
C4 C5 1.424(5) . ?
C4 C9 1.412(5) . ?
C42 C41 1.480(6) . ?
C42 C43 1.388(6) . ?
C2 C1 1.350(5) . ?
C25 H25 0.9500 . ?
C25 C24 1.384(6) . ?
C25 C26 1.376(6) . ?
C32 C31 1.469(5) . ?
C32 C33 1.388(5) . ?
C21 C20 1.395(5) . ?
C5 C6 1.419(5) . ?
C16 H16 0.9500 . ?
C16 C15 1.362(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.378(6) . ?
C24 H24 0.9500 . ?
C31 C30 1.384(5) . ?
C36 H36 0.9500 . ?
C36 C35 1.375(5) . ?
C41 C40 1.387(6) . ?
C12 C13 1.427(5) . ?
C46 H46 0.9500 . ?
C46 C45 1.374(6) . ?
C20 H20 0.9500 . ?
C20 C19 1.374(6) . ?
C13 H13 0.9500 . ?
C13 C14 1.357(6) . ?
C9 H9 0.9500 . ?
C9 C8 1.381(5) . ?
C6 H6 0.9500 . ?
C6 C7 1.371(6) . ?
C26 H26 0.9500 . ?
N11 C57 1.133(6) . ?
C33 H33 0.9500 . ?
C33 C34 1.381(6) . ?
C17 H17 0.9500 . ?
C17 C18 1.378(5) . ?
C30 H30 0.9500 . ?
C30 C29 1.380(7) . ?
C15 H15 0.9500 . ?
C15 C14 1.399(6) . ?
C7 H7 0.9500 . ?
C7 C8 1.387(6) . ?
C44 H44 0.9500 . ?
C44 C45 1.379(7) . ?
C44 C43 1.374(6) . ?
C14 H14 0.9500 . ?
C8 H8 0.9500 . ?
C45 H45 0.9500 . ?
C43 H43 0.9500 . ?
C19 H19 0.9500 . ?
C19 C18 1.380(6) . ?
C37 H37 0.9500 . ?
C37 C38 1.378(6) . ?
C52 C51 1.472(6) . ?
C52 C53 1.387(6) . ?
C51 C50 1.390(6) . ?
C56 H56 0.9500 . ?
C56 C55 1.373(6) . ?
C27 H27 0.9500 . ?
C27 C28 1.381(6) . ?
C57 C58 1.451(7) . ?
C48 H48 0.9500 . ?
C48 C47 1.384(6) . ?
C48 C49 1.361(7) . ?
C18 H18 0.9500 . ?
C40 H40 0.9500 . ?
C40 C39 1.370(7) . ?
C34 H34 0.9500 . ?
C34 C35 1.381(6) . ?
C38 H38 0.9500 . ?
C38 C39 1.371(7) . ?
C35 H35 0.9500 . ?
C47 H47 0.9500 . ?
C29 H29 0.9500 . ?
C29 C28 1.377(7) . ?
C53 H53 0.9500 . ?
C53 C54 1.362(8) . ?
C55 H55 0.9500 . ?
C55 C54 1.394(7) . ?
C28 H28 0.9500 . ?
C49 H49 0.9500 . ?
C49 C50 1.367(7) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C50 H50 0.9500 . ?
C39 H39 0.9500 . ?
C54 H54 0.9500 . ?
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
Ru1 O1 C5 C4 -22.1(5) . . . . ?
Ru1 O1 C5 C6 160.4(3) . . . . ?
Ru1 N1 C3 S1 179.27(15) . . . . ?
Ru1 N1 C3 C4 1.6(5) . . . . ?
Ru1 N1 C1 S2 -1.6(5) . . . . ?
Ru1 N1 C1 C2 -178.8(3) . . . . ?
Ru1 N6 C32 C31 -4.8(4) . . . . ?
Ru1 N6 C32 C33 -179.6(3) . . . . ?
Ru1 N6 C36 C35 176.6(3) . . . . ?
Ru1 N5 C31 C32 5.8(4) . . . . ?
Ru1 N5 C31 C30 -176.1(3) . . . . ?
Ru1 N5 C27 C28 176.3(3) . . . . ?
Ru1 N4 C22 C21 -1.6(4) . . . . ?
Ru1 N4 C22 C23 179.3(3) . . . . ?
Ru1 N4 C26 C25 -178.6(3) . . . . ?
Ru1 N3 C21 C22 3.9(4) . . . . ?
Ru1 N3 C21 C20 -175.1(3) . . . . ?
Ru1 N3 C17 C18 173.5(3) . . . . ?
Ru2 O2 C12 C11 -4.4(5) . . . . ?
Ru2 O2 C12 C13 176.2(3) . . . . ?
Ru2 N2 C10 S2 178.44(15) . . . . ?
Ru2 N2 C10 C11 -2.9(5) . . . . ?
Ru2 N2 C2 S1 -0.1(5) . . . . ?
Ru2 N2 C2 C1 -177.6(2) . . . . ?
Ru2 N8 C42 C41 0.2(4) . . . . ?
Ru2 N8 C42 C43 -178.9(3) . . . . ?
Ru2 N8 C46 C45 178.8(3) . . . . ?
Ru2 N7 C41 C42 -2.3(4) . . . . ?
Ru2 N7 C41 C40 179.6(3) . . . . ?
Ru2 N7 C37 C38 -179.7(3) . . . . ?
Ru2 N9 C51 C52 3.6(5) . . . . ?
Ru2 N9 C51 C50 -177.2(4) . . . . ?
Ru2 N9 C47 C48 176.1(3) . . . . ?
Ru2 N10 C52 C51 -1.8(5) . . . . ?
Ru2 N10 C52 C53 -179.9(4) . . . . ?
Ru2 N10 C56 C55 176.7(4) . . . . ?
S1 C2 C1 S2 -178.68(18) . . . . ?
S1 C2 C1 N1 -0.9(4) . . . . ?
O1 C5 C6 C7 -177.9(4) . . . . ?
O2 C12 C13 C14 -178.9(4) . . . . ?
N2 C2 C1 S2 -0.5(4) . . . . ?
N2 C2 C1 N1 177.2(3) . . . . ?
N8 C42 C41 N7 1.3(5) . . . . ?
N8 C42 C41 C40 179.4(4) . . . . ?
N8 C42 C43 C44 -0.4(6) . . . . ?
N8 C46 C45 C44 1.0(6) . . . . ?
N6 C32 C31 N5 -0.7(4) . . . . ?
N6 C32 C31 C30 -178.7(4) . . . . ?
N6 C32 C33 C34 3.2(6) . . . . ?
N6 C36 C35 C34 2.6(6) . . . . ?
N5 C31 C30 C29 -0.4(6) . . . . ?
N5 C27 C28 C29 -0.6(6) . . . . ?
N7 C41 C40 C39 -0.5(6) . . . . ?
N7 C37 C38 C39 0.9(7) . . . . ?
N4 C22 C21 N3 -1.5(5) . . . . ?
N4 C22 C21 C20 177.5(3) . . . . ?
N4 C22 C23 C24 -0.4(6) . . . . ?
N9 C51 C50 C49 0.9(8) . . . . ?
N3 C21 C20 C19 0.9(6) . . . . ?
N3 C17 C18 C19 1.4(6) . . . . ?
N10 C52 C51 N9 -1.2(6) . . . . ?
N10 C52 C51 C50 179.6(4) . . . . ?
N10 C52 C53 C54 2.6(8) . . . . ?
N10 C56 C55 C54 3.2(8) . . . . ?
C22 N4 C26 C25 1.4(6) . . . . ?
C22 C21 C20 C19 -178.1(4) . . . . ?
C22 C23 C24 C25 0.9(6) . . . . ?
C11 C16 C15 C14 2.1(6) . . . . ?
C11 C12 C13 C14 1.7(6) . . . . ?
C10 S2 C1 N1 -176.6(4) . . . . ?
C10 S2 C1 C2 0.8(3) . . . . ?
C10 N2 C2 S1 177.4(3) . . . . ?
C10 N2 C2 C1 -0.2(4) . . . . ?
C10 C11 C16 C15 177.9(4) . . . . ?
C10 C11 C12 O2 0.9(6) . . . . ?
C10 C11 C12 C13 -179.8(3) . . . . ?
C4 C5 C6 C7 4.4(6) . . . . ?
C4 C9 C8 C7 0.7(7) . . . . ?
C3 S1 C2 N2 -177.2(4) . . . . ?
C3 S1 C2 C1 0.5(3) . . . . ?
C3 N1 C1 S2 178.1(3) . . . . ?
C3 N1 C1 C2 0.9(5) . . . . ?
C3 C4 C5 O1 -5.7(6) . . . . ?
C3 C4 C5 C6 171.8(3) . . . . ?
C3 C4 C9 C8 -174.3(4) . . . . ?
C42 N8 C46 C45 -3.8(5) . . . . ?
C42 C41 C40 C39 -178.4(4) . . . . ?
C2 S1 C3 N1 0.0(3) . . . . ?
C2 S1 C3 C4 177.9(3) . . . . ?
C2 N2 C10 S2 0.8(4) . . . . ?
C2 N2 C10 C11 179.5(3) . . . . ?
C32 N6 C36 C35 -2.9(5) . . . . ?
C32 C31 C30 C29 177.4(4) . . . . ?
C32 C33 C34 C35 -3.4(6) . . . . ?
C21 N3 C17 C18 -1.8(6) . . . . ?
C21 C22 C23 C24 -179.4(4) . . . . ?
C21 C20 C19 C18 -1.3(6) . . . . ?
C5 C4 C3 S1 -161.0(3) . . . . ?
C5 C4 C3 N1 16.6(6) . . . . ?
C5 C4 C9 C8 2.5(6) . . . . ?
C5 C6 C7 C8 -1.3(7) . . . . ?
C16 C11 C10 S2 1.2(4) . . . . ?
C16 C11 C10 N2 -177.4(3) . . . . ?
C16 C11 C12 O2 -178.6(3) . . . . ?
C16 C11 C12 C13 0.8(5) . . . . ?
C16 C15 C14 C13 0.4(6) . . . . ?
C23 C22 C21 N3 177.5(3) . . . . ?
C23 C22 C21 C20 -3.4(6) . . . . ?
C24 C25 C26 N4 -0.9(6) . . . . ?
C31 N5 C27 C28 -0.5(6) . . . . ?
C31 C32 C33 C34 -171.2(3) . . . . ?
C31 C30 C29 C28 -0.7(7) . . . . ?
C36 N6 C32 C31 174.8(3) . . . . ?
C36 N6 C32 C33 -0.1(5) . . . . ?
C1 S2 C10 N2 -0.9(3) . . . . ?
C1 S2 C10 C11 -179.8(3) . . . . ?
C1 N1 C3 S1 -0.5(4) . . . . ?
C1 N1 C3 C4 -178.1(3) . . . . ?
C41 N7 C37 C38 -0.3(6) . . . . ?
C41 C42 C43 C44 -179.5(4) . . . . ?
C41 C40 C39 C38 1.1(7) . . . . ?
C12 C11 C10 S2 -178.2(3) . . . . ?
C12 C11 C10 N2 3.1(6) . . . . ?
C12 C11 C16 C15 -2.7(6) . . . . ?
C12 C13 C14 C15 -2.3(7) . . . . ?
C46 N8 C42 C41 -177.3(3) . . . . ?
C46 N8 C42 C43 3.5(5) . . . . ?
C20 C19 C18 C17 0.2(6) . . . . ?
C9 C4 C3 S1 15.7(5) . . . . ?
C9 C4 C3 N1 -166.7(4) . . . . ?
C9 C4 C5 O1 177.6(4) . . . . ?
C9 C4 C5 C6 -4.8(5) . . . . ?
C6 C7 C8 C9 -1.3(7) . . . . ?
C26 N4 C22 C21 178.4(3) . . . . ?
C26 N4 C22 C23 -0.7(5) . . . . ?
C26 C25 C24 C23 -0.3(6) . . . . ?
C33 C32 C31 N5 174.0(3) . . . . ?
C33 C32 C31 C30 -3.9(6) . . . . ?
C33 C34 C35 C36 0.6(6) . . . . ?
C17 N3 C21 C22 179.7(3) . . . . ?
C17 N3 C21 C20 0.6(5) . . . . ?
C30 C29 C28 C27 1.1(7) . . . . ?
C45 C44 C43 C42 -2.4(6) . . . . ?
C43 C42 C41 N7 -179.6(3) . . . . ?
C43 C42 C41 C40 -1.5(6) . . . . ?
C43 C44 C45 C46 2.2(6) . . . . ?
C37 N7 C41 C42 178.3(3) . . . . ?
C37 N7 C41 C40 0.1(5) . . . . ?
C37 C38 C39 C40 -1.3(7) . . . . ?
C52 N10 C56 C55 -1.5(7) . . . . ?
C52 C51 C50 C49 -180.0(5) . . . . ?
C52 C53 C54 C55 -0.9(9) . . . . ?
C51 N9 C47 C48 1.8(6) . . . . ?
C51 C52 C53 C54 -175.2(5) . . . . ?
C56 N10 C52 C51 176.6(4) . . . . ?
C56 N10 C52 C53 -1.5(6) . . . . ?
C56 C55 C54 C53 -1.9(9) . . . . ?
C27 N5 C31 C32 -177.1(3) . . . . ?
C27 N5 C31 C30 1.0(5) . . . . ?
C48 C49 C50 C51 1.0(8) . . . . ?
C47 N9 C51 C52 178.6(4) . . . . ?
C47 N9 C51 C50 -2.2(6) . . . . ?
C47 C48 C49 C50 -1.4(8) . . . . ?
C53 C52 C51 N9 176.8(4) . . . . ?
C53 C52 C51 C50 -2.4(8) . . . . ?
C49 C48 C47 N9 0.0(7) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.360 0.807 0.357 112.7 38.8 'ONE ACETONITRILE.'
2 0.640 0.193 0.643 112.7 38.8 'ONE ACETONITRILE.'
