#------------------------------------------------------------------------------
#$Date: 2025-08-06 00:51:13 +0300 (Wed, 06 Aug 2025) $
#$Revision: 301574 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/89/7718992.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_7718992
loop_
_publ_author_name
'Pagliaricci, Sara'
'Pagliaricci, Noemi'
'Tombesi, Alessia'
'Pettinari, Claudio'
'Cuccioloni, Massimiliano'
'Juricic, Helena'
'Galindo, Agustín'
'Fadaei-Tirani, Farzaneh'
'Pettinari, Riccardo'
'Marchetti, Fabio'
_publ_section_title
;
 Ruthenium(II)-bisdemethoxycurcumin conjugate complexes as potent
 antitumour agents through simultaneous inhibition of 20S proteasome and
 HMG-CoA reductase.
;
_journal_issue                   29
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11324
_journal_page_last               11336
_journal_paper_doi               10.1039/d5dt01240f
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C39 H33 Cl O8 Ru, 1[CHCl3]'
_chemical_formula_sum            'C40 H34 Cl4 O8 Ru'
_chemical_formula_weight         885.54
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_date             2025-01-10
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2025-02-17 deposited with the CCDC.	2025-06-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.4732(14)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   19.9810(4)
_cell_length_b                   11.5684(2)
_cell_length_c                   33.7222(5)
_cell_measurement_reflns_used    20949
_cell_measurement_temperature    140.00(10)
_cell_measurement_theta_max      69.5830
_cell_measurement_theta_min      2.6180
_cell_volume                     7759.3(2)
_computing_cell_refinement       'CrysAlisPro 1.171.43.135a (Rigaku OD, 2024)'
_computing_data_collection
'CrysAlisPro system (CCD 43.131a 64-bit (release 19-07-2024))'
_computing_data_reduction        'CrysAlisPro 1.171.43.135a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT 2018/2 (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      140.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     22.00  52.00   0.50    0.05    --   52.35 -95.00-120.00   60
  2  ω     35.00  61.00   0.50    0.05    --   52.35-125.00 -60.00   52
  3  ω     17.00  52.00   0.50    0.05    --   52.35 -95.00-150.00   70
  4  ω     21.00  47.00   0.50    0.05    --   52.35 -95.00   0.00   52
  5  ω     20.00  61.00   0.50    0.05    --   52.35 -95.00 -60.00   82
  6  ω     15.00  56.00   0.50    0.05    --   52.35 -95.00 150.00   82
  7  ω    -74.00 -47.00   0.50    0.05    --  -54.63 -15.00  60.00   54
  8  ω    -46.00 -16.00   0.50    0.05    --  -54.63 125.00 150.00   60
  9  ω    -79.00 -49.00   0.50    0.05    --  -54.63 125.00 150.00   60
 10  ω    -83.00 -23.00   0.50    0.05    --  -54.63 -15.00 120.00  120
 11  ω    -53.00 -27.00   0.50    0.05    --  -54.63   0.00-180.00   52
 12  ω    -59.00 -20.00   0.50    0.05    --  -54.63   0.00  60.00   78
 13  ω    -98.00 -23.00   0.50    0.05    --  -54.63 -15.00-120.00  150
 14  ω     46.00  72.00   0.50    0.05    --   67.75 -95.00 -90.00   52
 15  ω     34.00  69.00   0.50    0.05    --   67.75 -95.00  30.00   70
 16  ω     46.00  72.00   0.50    0.05    --   67.75 -95.00  90.00   52
 17  ω     46.00  72.00   0.50    0.05    --   67.75 -95.00-150.00   52
 18  ω     33.00  71.00   0.50    0.05    --   67.75 -95.00-180.00   76
 19  ω     46.00 112.00   0.50    0.05    --   67.75  15.00 -30.00  132
 20  ω     46.00  71.00   0.50    0.05    --   67.75 -95.00-120.00   50
 21  ω     30.00  73.00   0.50    0.05    --   67.75 -95.00 120.00   86
 22  ω    -68.00 -37.00   0.50    0.05    --  -69.23   0.00-120.00   62
 23  ω    -72.00 -41.00   0.50    0.05    --  -69.23   0.00 -60.00   62
 24  ω    -72.00 -43.00   0.50    0.05    --  -69.23   0.00 150.00   58
 25  ω    -98.00 -55.00   0.50    0.05    --  -69.23 -15.00 -30.00   86
 26  ω    -61.00 -36.00   0.50    0.05    --  -69.23   0.00  30.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0401664000
_diffrn_orient_matrix_UB_12      -0.1138203000
_diffrn_orient_matrix_UB_13      -0.0012271000
_diffrn_orient_matrix_UB_21      0.0201749000
_diffrn_orient_matrix_UB_22      -0.0245268000
_diffrn_orient_matrix_UB_23      -0.0421484000
_diffrn_orient_matrix_UB_31      0.0630779000
_diffrn_orient_matrix_UB_32      -0.0646513000
_diffrn_orient_matrix_UB_33      0.0181172000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0273
_diffrn_reflns_av_unetI/netI     0.0294
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.950
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            57017
_diffrn_reflns_point_group_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.950
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.066
_diffrn_reflns_theta_min         2.221
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    6.239
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.553
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.135a (Rigaku Oxford Diffraction, 2024)
Numerical absorption correction based on Gaussian integration over
a multifaceted crystal model.
Empirical absorption correction using spherical harmonics
as implemented in SCALE3 ABSPACK scaling algorithm
;
_exptl_crystal_colour            'clear intense orange'
_exptl_crystal_density_diffrn    1.516
_exptl_crystal_description       prism
_exptl_crystal_F_000             3600
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.577
_refine_diff_density_min         -1.316
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     889
_refine_ls_number_reflns         13987
_refine_ls_number_restraints     924
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0968
_refine_ls_R_factor_gt           0.0794
_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)+(0.0998P)²+45.2487P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2206
_refine_ls_wR_factor_ref         0.2332
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10345
_reflns_number_total             13987
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt01240f3.cif
_cod_data_source_block           rul5a
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Gaussian' was
changed to 'gaussian' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7718990--7718993.cif.
;
_cod_database_code               7718992
_shelx_shelxl_version_number     2019/3
_audit_contact_author            'Farzaneh Fadaei Tirani'
_chemical_oxdiff_formula         'C39 H33 Cl4 O8 Ru'
_chemical_oxdiff_usercomment     'crystallised from DCM, Hexane'
_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   0.574
_shelx_estimated_absorpt_t_min   0.316
_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. Uiso/Uaniso restraints and constraints
O4 \\sim O5 \\sim C12 \\sim C13 \\sim C14 \\sim C15 \\sim C16: within 2A with
sigma of 0.005 and sigma for terminal atoms of 0.01 within 2A
O12 \\sim C51: within 2A with sigma of 0.005 and sigma for terminal atoms of
0.01 within 2A
3. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4.a Ternary CH refined with riding coordinates:
 C36(H36), C73(H73), C75(H75)
4.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C5(H5), C7(H7), C8(H8), C10(H10), C11(H11), C14(H14),
 C15(H15), C16(H16), C17(H17), C18(H18), C20(H20), C21(H21), C23(H23), C24(H24),
  C27(H27), C28(H28), C29(H29), C31(H31), C32(H32), C34(H34), C35(H35),
 C41(H41), C43(H43), C44(H44), C46(H46), C47(H47), C49(H49), C50(H50), C53(H53),
  C54(H54), C55(H55), C56(H56), C57(H57), C59(H59), C60(H60), C62(H62),
 C63(H63), C66(H66), C67(H67), C68(H68), C70(H70), C71(H71), C74(H74)
4.c Idealised Me refined as rotating group:
 C37(H37A,H37B,H37C), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C76(H76A,H76B,
 H76C), C77(H77A,H77B,H77C), C78(H78A,H78B,H78C)
;
_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
- Detector area scaling
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 1.177
_oxdiff_exptl_absorpt_empirical_full_min 0.865
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_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 0.04279(2) 0.74927(5) 0.21234(2) 0.03620(15) Uani 1 1 d . . . . .
Cl1 Cl 0.11211(8) 0.91094(14) 0.23669(5) 0.0414(4) Uani 1 1 d . . . . .
O1 O 0.0789(2) 0.6675(4) 0.26489(12) 0.0399(9) Uani 1 1 d . . . . .
O2 O 0.1277(2) 0.6929(4) 0.18795(12) 0.0406(9) Uani 1 1 d . . . . .
O3 O 0.4480(3) 0.6343(6) 0.04560(17) 0.0669(15) Uani 1 1 d . . . . .
O4 O 0.5369(4) 0.6503(11) 0.0865(2) 0.145(3) Uani 1 1 d . U . . .
O5 O 0.6134(4) 0.6760(11) 0.0227(2) 0.134(2) Uani 1 1 d . U . . .
O6 O 0.1319(3) 0.4918(4) 0.50585(13) 0.0481(11) Uani 1 1 d . . . . .
O7 O 0.1527(3) 0.6797(5) 0.52246(14) 0.0591(14) Uani 1 1 d . . . . .
O8 O 0.1567(2) 0.6196(4) 0.60166(12) 0.0456(10) Uani 1 1 d . . . . .
C1 C 0.1391(3) 0.6315(6) 0.27358(18) 0.0357(11) Uani 1 1 d . . . . .
C2 C 0.1888(3) 0.6261(6) 0.24764(18) 0.0376(12) Uani 1 1 d . . . . .
H2 H 0.232042 0.600895 0.258409 0.045 Uiso 1 1 calc R U . . .
C3 C 0.1815(3) 0.6537(6) 0.20784(18) 0.0375(12) Uani 1 1 d . . . . .
C4 C 0.2396(3) 0.6357(6) 0.18441(19) 0.0410(13) Uani 1 1 d . . . . .
H4 H 0.280987 0.610283 0.197841 0.049 Uiso 1 1 calc R U . . .
C5 C 0.2363(3) 0.6536(6) 0.1453(2) 0.0426(14) Uani 1 1 d . . . . .
H5 H 0.194059 0.675795 0.132171 0.051 Uiso 1 1 calc R U . . .
C6 C 0.2933(3) 0.6417(6) 0.1207(2) 0.0410(13) Uani 1 1 d . . . . .
C7 C 0.2816(4) 0.6651(7) 0.0796(2) 0.0504(16) Uani 1 1 d . . . . .
H7 H 0.237542 0.683593 0.068284 0.061 Uiso 1 1 calc R U . . .
C8 C 0.3352(4) 0.6609(7) 0.0553(2) 0.0521(16) Uani 1 1 d . . . . .
H8 H 0.327855 0.676525 0.027530 0.062 Uiso 1 1 calc R U . . .
C9 C 0.3979(4) 0.6341(6) 0.0724(2) 0.0492(15) Uani 1 1 d . . . . .
C10 C 0.4111(4) 0.6089(6) 0.1123(2) 0.0474(15) Uani 1 1 d . . . . .
H10 H 0.455188 0.589121 0.123207 0.057 Uiso 1 1 calc R U . . .
C11 C 0.3582(3) 0.6130(6) 0.1363(2) 0.0446(14) Uani 1 1 d . . . . .
H11 H 0.366609 0.595854 0.163865 0.053 Uiso 1 1 calc R U . . .
C12 C 0.5093(5) 0.6325(16) 0.0530(3) 0.127(3) Uani 1 1 d . U . . .
C13 C 0.5508(5) 0.6681(16) 0.0193(3) 0.126(2) Uani 1 1 d . U . . .
C14 C 0.5248(6) 0.6914(15) -0.0197(3) 0.129(2) Uani 1 1 d . U . . .
H14 H 0.478982 0.694354 -0.030251 0.154 Uiso 1 1 calc R U . . .
C15 C 0.5835(6) 0.7097(15) -0.0402(3) 0.132(3) Uani 1 1 d . U . . .
H15 H 0.586845 0.729416 -0.067320 0.159 Uiso 1 1 calc R U . . .
C16 C 0.6346(6) 0.6909(17) -0.0096(4) 0.134(2) Uani 1 1 d . U . . .
H16 H 0.681021 0.689776 -0.013520 0.161 Uiso 1 1 calc R U . . .
C17 C 0.1548(3) 0.5916(6) 0.31512(18) 0.0375(12) Uani 1 1 d . . . . .
H17 H 0.197944 0.559832 0.322889 0.045 Uiso 1 1 calc R U . . .
C18 C 0.1103(3) 0.5990(6) 0.34185(18) 0.0379(13) Uani 1 1 d . . . . .
H18 H 0.067503 0.629177 0.332312 0.045 Uiso 1 1 calc R U . . .
C19 C 0.1183(3) 0.5668(6) 0.38409(18) 0.0369(12) Uani 1 1 d . . . . .
C20 C 0.0628(4) 0.5821(6) 0.40605(18) 0.0432(14) Uani 1 1 d . . . . .
H20 H 0.021229 0.608104 0.393018 0.052 Uiso 1 1 calc R U . . .
C21 C 0.0680(4) 0.5596(6) 0.44681(19) 0.0451(15) Uani 1 1 d . . . . .
H21 H 0.030565 0.571652 0.461721 0.054 Uiso 1 1 calc R U . . .
C22 C 0.1272(3) 0.5202(6) 0.46494(18) 0.0416(13) Uani 1 1 d . . . . .
C23 C 0.1829(4) 0.5020(6) 0.44438(19) 0.0449(14) Uani 1 1 d . . . . .
H23 H 0.223575 0.473134 0.457636 0.054 Uiso 1 1 calc R U . . .
C24 C 0.1780(3) 0.5270(6) 0.40370(18) 0.0425(14) Uani 1 1 d . . . . .
H24 H 0.216140 0.516584 0.389254 0.051 Uiso 1 1 calc R U . . .
C25 C 0.1424(3) 0.5815(6) 0.53197(18) 0.0425(13) Uani 1 1 d . . . . .
C26 C 0.1412(3) 0.5391(6) 0.57269(17) 0.0380(12) Uani 1 1 d . . . . .
C27 C 0.1271(4) 0.4368(7) 0.58838(19) 0.0462(14) Uani 1 1 d . . . . .
H27 H 0.114861 0.367627 0.574376 0.055 Uiso 1 1 calc R U . . .
C28 C 0.1344(4) 0.4532(7) 0.63067(19) 0.0498(15) Uani 1 1 d . . . . .
H28 H 0.128327 0.396206 0.650298 0.060 Uiso 1 1 calc R U . . .
C29 C 0.1513(3) 0.5637(7) 0.63728(19) 0.0452(13) Uani 1 1 d . . . . .
H29 H 0.158622 0.598691 0.662816 0.054 Uiso 1 1 calc R U . . .
C30 C -0.0591(4) 0.7571(8) 0.2297(2) 0.0551(13) Uani 1 1 d . . . . .
C31 C -0.0501(4) 0.6532(8) 0.2093(2) 0.0571(13) Uani 1 1 d . . . . .
H31 H -0.060205 0.581140 0.220888 0.069 Uiso 1 1 calc R U . . .
C32 C -0.0248(4) 0.6579(8) 0.1698(2) 0.0571(14) Uani 1 1 d . . . . .
H32 H -0.016324 0.589216 0.155639 0.069 Uiso 1 1 calc R U . . .
C33 C -0.0133(4) 0.7706(7) 0.1533(2) 0.0525(13) Uani 1 1 d . . . . .
C34 C -0.0240(4) 0.8650(8) 0.1755(2) 0.0554(14) Uani 1 1 d . . . . .
H34 H -0.016104 0.938941 0.164635 0.066 Uiso 1 1 calc R U . . .
C35 C -0.0457(4) 0.8600(8) 0.2128(2) 0.0559(14) Uani 1 1 d . . . . .
H35 H -0.051345 0.929535 0.227031 0.067 Uiso 1 1 calc R U . . .
C36 C -0.0796(4) 0.7438(10) 0.2720(3) 0.077(2) Uani 1 1 d . . . . .
H36 H -0.063793 0.666556 0.282366 0.093 Uiso 1 1 calc R U . . .
C37 C -0.1578(5) 0.7445(13) 0.2687(3) 0.107(5) Uani 1 1 d . . . . .
H37A H -0.173087 0.748379 0.295392 0.160 Uiso 1 1 calc R U . . .
H37B H -0.174886 0.673629 0.255373 0.160 Uiso 1 1 calc R U . . .
H37C H -0.174587 0.811809 0.253143 0.160 Uiso 1 1 calc R U . . .
C38 C -0.0519(5) 0.8320(11) 0.2999(3) 0.085(3) Uani 1 1 d . . . . .
H38A H -0.004072 0.842982 0.296649 0.128 Uiso 1 1 calc R U . . .
H38B H -0.057047 0.807235 0.327203 0.128 Uiso 1 1 calc R U . . .
H38C H -0.075915 0.905023 0.294468 0.128 Uiso 1 1 calc R U . . .
C39 C 0.0139(5) 0.7721(9) 0.1127(3) 0.078(3) Uani 1 1 d . . . . .
H39A H -0.022718 0.756152 0.091985 0.117 Uiso 1 1 calc R U . . .
H39B H 0.048816 0.712934 0.111906 0.117 Uiso 1 1 calc R U . . .
H39C H 0.033112 0.848340 0.108087 0.117 Uiso 1 1 calc R U . . .
Ru2 Ru 0.54450(2) 0.24546(4) 0.21819(2) 0.03542(15) Uani 1 1 d . . . . .
Cl2 Cl 0.61128(8) 0.08270(14) 0.24422(5) 0.0442(4) Uani 1 1 d . . . . .
O9 O 0.5796(2) 0.3279(4) 0.27075(12) 0.0382(9) Uani 1 1 d . . . . .
O10 O 0.6316(2) 0.2977(4) 0.19508(12) 0.0416(9) Uani 1 1 d . . . . .
O11 O 0.9537(3) 0.3521(5) 0.05499(16) 0.0622(14) Uani 1 1 d . . . . .
O12 O 0.9881(4) 0.5361(6) 0.0706(2) 0.105(2) Uani 1 1 d . U . . .
O13 O 1.0670(4) 0.3109(7) 0.0210(2) 0.096(2) Uani 1 1 d . . . . .
O14 O 0.6248(3) 0.5045(5) 0.51121(13) 0.0516(11) Uani 1 1 d . . . . .
O15 O 0.6415(3) 0.3176(5) 0.52930(15) 0.0696(16) Uani 1 1 d . . . . .
O16 O 0.6474(3) 0.3837(5) 0.60870(14) 0.0562(12) Uani 1 1 d . . . . .
C40 C 0.6394(3) 0.3604(5) 0.28103(18) 0.0333(11) Uani 1 1 d . . . . .
C41 C 0.6912(3) 0.3634(5) 0.25560(18) 0.0353(12) Uani 1 1 d . . . . .
H41 H 0.734594 0.385615 0.267049 0.042 Uiso 1 1 calc R U . . .
C42 C 0.6848(3) 0.3369(5) 0.21559(18) 0.0357(11) Uani 1 1 d . . . . .
C43 C 0.7432(3) 0.3565(6) 0.19257(19) 0.0418(14) Uani 1 1 d . . . . .
H43 H 0.784250 0.382625 0.206138 0.050 Uiso 1 1 calc R U . . .
C44 C 0.7400(4) 0.3384(6) 0.15303(19) 0.0422(14) Uani 1 1 d . . . . .
H44 H 0.697622 0.316562 0.140006 0.051 Uiso 1 1 calc R U . . .
C45 C 0.7963(4) 0.3495(6) 0.12816(19) 0.0418(13) Uani 1 1 d . . . . .
C46 C 0.7861(4) 0.3267(7) 0.0879(2) 0.0512(16) Uani 1 1 d . . . . .
H46 H 0.742325 0.306960 0.076412 0.061 Uiso 1 1 calc R U . . .
C47 C 0.8386(4) 0.3320(6) 0.0636(2) 0.0509(15) Uani 1 1 d . . . . .
H47 H 0.830701 0.317902 0.035803 0.061 Uiso 1 1 calc R U . . .
C48 C 0.9010(4) 0.3574(6) 0.0802(2) 0.0480(14) Uani 1 1 d . . . . .
C49 C 0.9140(4) 0.3800(6) 0.1201(2) 0.0466(14) Uani 1 1 d . . . . .
H49 H 0.958438 0.397099 0.131052 0.056 Uiso 1 1 calc R U . . .
C50 C 0.8620(3) 0.3777(6) 0.1440(2) 0.0430(14) Uani 1 1 d . . . . .
H50 H 0.870587 0.395392 0.171507 0.052 Uiso 1 1 calc R U . . .
C51 C 0.9989(6) 0.4348(9) 0.0558(3) 0.085(2) Uani 1 1 d . U . . .
C52 C 1.0550(5) 0.4180(9) 0.0343(3) 0.075(2) Uani 1 1 d . . . . .
C53 C 1.1072(5) 0.4950(10) 0.0260(3) 0.077(2) Uani 1 1 d . . . . .
H53 H 1.113266 0.574224 0.032802 0.092 Uiso 1 1 calc R U . . .
C54 C 1.1490(6) 0.4184(10) 0.0042(3) 0.097(3) Uani 1 1 d . . . . .
H54 H 1.189107 0.442140 -0.006452 0.116 Uiso 1 1 calc R U . . .
C55 C 1.1242(6) 0.3117(11) 0.0010(4) 0.102(3) Uani 1 1 d . . . . .
H55 H 1.142279 0.248393 -0.012378 0.122 Uiso 1 1 calc R U . . .
C56 C 0.6544(3) 0.3994(6) 0.32175(18) 0.0382(13) Uani 1 1 d . . . . .
H56 H 0.697700 0.429117 0.330267 0.046 Uiso 1 1 calc R U . . .
C57 C 0.6064(3) 0.3935(6) 0.34788(18) 0.0370(13) Uani 1 1 d . . . . .
H57 H 0.563617 0.365253 0.337597 0.044 Uiso 1 1 calc R U . . .
C58 C 0.6138(3) 0.4258(6) 0.39005(18) 0.0405(13) Uani 1 1 d . . . . .
C59 C 0.5575(4) 0.4185(7) 0.41092(19) 0.0471(16) Uani 1 1 d . . . . .
H59 H 0.515908 0.396662 0.396955 0.056 Uiso 1 1 calc R U . . .
C60 C 0.5594(4) 0.4418(7) 0.45135(19) 0.0500(17) Uani 1 1 d . . . . .
H60 H 0.520291 0.435937 0.465203 0.060 Uiso 1 1 calc R U . . .
C61 C 0.6225(4) 0.4747(6) 0.47109(19) 0.0450(14) Uani 1 1 d . . . . .
C62 C 0.6778(4) 0.4858(7) 0.4514(2) 0.0506(17) Uani 1 1 d . . . . .
H62 H 0.718843 0.511616 0.465053 0.061 Uiso 1 1 calc R U . . .
C63 C 0.6746(4) 0.4593(7) 0.4109(2) 0.0481(16) Uani 1 1 d . . . . .
H63 H 0.714061 0.464030 0.397352 0.058 Uiso 1 1 calc R U . . .
C64 C 0.6352(4) 0.4165(7) 0.5382(2) 0.0487(15) Uani 1 1 d . . . . .
C65 C 0.6371(3) 0.4631(7) 0.57874(19) 0.0447(13) Uani 1 1 d . . . . .
C66 C 0.6326(4) 0.5695(7) 0.5935(2) 0.0483(14) Uani 1 1 d . . . . .
H66 H 0.626408 0.639640 0.578962 0.058 Uiso 1 1 calc R U . . .
C67 C 0.6391(4) 0.5553(7) 0.6360(2) 0.0496(15) Uani 1 1 d . . . . .
H67 H 0.637370 0.614912 0.655274 0.060 Uiso 1 1 calc R U . . .
C68 C 0.6479(4) 0.4442(7) 0.6434(2) 0.0490(14) Uani 1 1 d . . . . .
H68 H 0.653709 0.410943 0.669231 0.059 Uiso 1 1 calc R U . . .
C69 C 0.4415(4) 0.2040(8) 0.2303(2) 0.0537(13) Uani 1 1 d . . . . .
C70 C 0.4648(4) 0.1280(8) 0.2012(3) 0.0612(15) Uani 1 1 d . . . . .
H70 H 0.464933 0.046608 0.204940 0.073 Uiso 1 1 calc R U . . .
C71 C 0.4888(4) 0.1806(9) 0.1649(2) 0.0675(16) Uani 1 1 d . . . . .
H71 H 0.500961 0.133886 0.143521 0.081 Uiso 1 1 calc R U . . .
C72 C 0.4928(4) 0.3022(10) 0.1633(2) 0.0704(16) Uani 1 1 d . . . . .
C73 C 0.4714(4) 0.3663(9) 0.1914(2) 0.0654(14) Uani 1 1 d . . . . .
H73 H 0.483258 0.450262 0.192038 0.079 Uiso 1 1 calc R U . . .
C74 C 0.4472(4) 0.3195(8) 0.2244(2) 0.0568(13) Uani 1 1 d . . . . .
H74 H 0.433640 0.370426 0.244187 0.068 Uiso 1 1 calc R U . . .
C75 C 0.4151(4) 0.1454(10) 0.2680(3) 0.072(2) Uani 1 1 d . . . . .
H75 H 0.419866 0.059712 0.265396 0.086 Uiso 1 1 calc R U . . .
C76 C 0.3393(4) 0.1744(13) 0.2665(3) 0.103(4) Uani 1 1 d . . . . .
H76A H 0.319407 0.132816 0.287778 0.154 Uiso 1 1 calc R U . . .
H76B H 0.316874 0.151121 0.240619 0.154 Uiso 1 1 calc R U . . .
H76C H 0.333707 0.257824 0.270095 0.154 Uiso 1 1 calc R U . . .
C77 C 0.4509(4) 0.1804(9) 0.3050(2) 0.067(2) Uani 1 1 d . . . . .
H77A H 0.445942 0.264036 0.308443 0.100 Uiso 1 1 calc R U . . .
H77B H 0.498624 0.161265 0.304815 0.100 Uiso 1 1 calc R U . . .
H77C H 0.432495 0.139948 0.327102 0.100 Uiso 1 1 calc R U . . .
C78 C 0.5295(5) 0.3488(12) 0.1286(3) 0.103(3) Uani 1 1 d . . . . .
H78A H 0.548289 0.284059 0.114530 0.155 Uiso 1 1 calc R U . . .
H78B H 0.565982 0.400311 0.139042 0.155 Uiso 1 1 calc R U . . .
H78C H 0.497782 0.391656 0.110183 0.155 Uiso 1 1 calc R U . . .
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'
Cl Cl 0.3639 0.7018 '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'
Ru Ru 0.0552 3.2960 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 1 0.0493
0 0 -1 0.0624
0 -1 0 0.0712
0 1 0 0.0838
1 1 0 0.0565
-1 -1 0 0.0442
1 0 0 0.1203
-1 0 0 0.1203
1 -1 1 0.0888
-1 1 -1 0.0985
1 -1 0 0.0864
-1 2 1 0.0851
4 -1 -5 0.0979
1 1 -2 0.0628
1 1 2 0.0545
-1 1 2 0.0791
-1 0 2 0.0833
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 Cl1 85.50(13) . . ?
O1 Ru1 C30 92.7(2) . . ?
O1 Ru1 C31 91.9(2) . . ?
O1 Ru1 C32 119.3(3) . . ?
O1 Ru1 C33 158.0(3) . . ?
O1 Ru1 C34 154.9(2) . . ?
O1 Ru1 C35 118.5(2) . . ?
O2 Ru1 Cl1 85.06(14) . . ?
O2 Ru1 O1 87.94(17) . . ?
O2 Ru1 C30 161.6(3) . . ?
O2 Ru1 C31 123.7(3) . . ?
O2 Ru1 C32 93.8(3) . . ?
O2 Ru1 C33 92.4(2) . . ?
O2 Ru1 C34 116.6(2) . . ?
O2 Ru1 C35 152.4(2) . . ?
C30 Ru1 Cl1 113.4(2) . . ?
C30 Ru1 C33 80.2(3) . . ?
C30 Ru1 C34 65.9(3) . . ?
C30 Ru1 C35 36.3(3) . . ?
C31 Ru1 Cl1 151.0(2) . . ?
C31 Ru1 C30 37.8(3) . . ?
C31 Ru1 C33 69.8(3) . . ?
C31 Ru1 C34 79.2(3) . . ?
C31 Ru1 C35 67.0(3) . . ?
C32 Ru1 Cl1 155.1(2) . . ?
C32 Ru1 C30 69.8(3) . . ?
C32 Ru1 C31 39.9(3) . . ?
C32 Ru1 C33 38.7(3) . . ?
C32 Ru1 C34 67.2(3) . . ?
C32 Ru1 C35 80.6(3) . . ?
C33 Ru1 Cl1 116.4(2) . . ?
C34 Ru1 Cl1 91.0(2) . . ?
C34 Ru1 C33 35.9(3) . . ?
C35 Ru1 Cl1 89.0(2) . . ?
C35 Ru1 C33 66.3(3) . . ?
C35 Ru1 C34 36.5(3) . . ?
C1 O1 Ru1 125.9(4) . . ?
C3 O2 Ru1 125.4(4) . . ?
C12 O3 C9 128.7(8) . . ?
C16 O5 C13 111.0(10) . . ?
C25 O6 C22 116.5(5) . . ?
C26 O8 C29 105.9(5) . . ?
O1 C1 C2 125.7(6) . . ?
O1 C1 C17 115.4(5) . . ?
C2 C1 C17 118.9(6) . . ?
C1 C2 H2 116.9 . . ?
C3 C2 C1 126.2(6) . . ?
C3 C2 H2 116.9 . . ?
O2 C3 C2 126.4(6) . . ?
O2 C3 C4 115.4(5) . . ?
C2 C3 C4 118.3(6) . . ?
C3 C4 H4 118.7 . . ?
C5 C4 C3 122.6(7) . . ?
C5 C4 H4 118.7 . . ?
C4 C5 H5 117.5 . . ?
C4 C5 C6 125.0(7) . . ?
C6 C5 H5 117.5 . . ?
C7 C6 C5 118.0(6) . . ?
C11 C6 C5 123.4(6) . . ?
C11 C6 C7 118.5(6) . . ?
C6 C7 H7 120.0 . . ?
C8 C7 C6 120.1(7) . . ?
C8 C7 H7 120.0 . . ?
C7 C8 H8 120.7 . . ?
C9 C8 C7 118.5(7) . . ?
C9 C8 H8 120.7 . . ?
C8 C9 O3 113.9(6) . . ?
C8 C9 C10 123.0(7) . . ?
C10 C9 O3 123.0(7) . . ?
C9 C10 H10 120.8 . . ?
C9 C10 C11 118.4(7) . . ?
C11 C10 H10 120.8 . . ?
C6 C11 H11 119.3 . . ?
C10 C11 C6 121.4(7) . . ?
C10 C11 H11 119.3 . . ?
O3 C12 C13 116.5(10) . . ?
O4 C12 O3 122.6(10) . . ?
O4 C12 C13 114.3(11) . . ?
O5 C13 C12 124.1(11) . . ?
O5 C13 C14 110.7(10) . . ?
C14 C13 C12 125.1(10) . . ?
C13 C14 H14 128.2 . . ?
C13 C14 C15 103.6(10) . . ?
C15 C14 H14 128.2 . . ?
C14 C15 H15 129.4 . . ?
C16 C15 C14 101.2(10) . . ?
C16 C15 H15 129.4 . . ?
O5 C16 C15 113.0(10) . . ?
O5 C16 H16 123.5 . . ?
C15 C16 H16 123.5 . . ?
C1 C17 H17 119.1 . . ?
C18 C17 C1 121.8(6) . . ?
C18 C17 H17 119.1 . . ?
C17 C18 H18 115.7 . . ?
C17 C18 C19 128.6(6) . . ?
C19 C18 H18 115.7 . . ?
C20 C19 C18 117.5(6) . . ?
C24 C19 C18 123.8(6) . . ?
C24 C19 C20 118.6(6) . . ?
C19 C20 H20 119.7 . . ?
C21 C20 C19 120.6(6) . . ?
C21 C20 H20 119.7 . . ?
C20 C21 H21 120.4 . . ?
C22 C21 C20 119.2(7) . . ?
C22 C21 H21 120.4 . . ?
C21 C22 O6 119.5(6) . . ?
C21 C22 C23 122.3(6) . . ?
C23 C22 O6 118.2(6) . . ?
C22 C23 H23 120.8 . . ?
C22 C23 C24 118.5(7) . . ?
C24 C23 H23 120.8 . . ?
C19 C24 C23 120.9(6) . . ?
C19 C24 H24 119.6 . . ?
C23 C24 H24 119.6 . . ?
O6 C25 C26 109.7(6) . . ?
O7 C25 O6 124.4(6) . . ?
O7 C25 C26 125.9(6) . . ?
O8 C26 C25 114.9(6) . . ?
C27 C26 O8 111.2(6) . . ?
C27 C26 C25 133.8(6) . . ?
C26 C27 H27 127.1 . . ?
C26 C27 C28 105.8(7) . . ?
C28 C27 H27 127.1 . . ?
C27 C28 H28 126.5 . . ?
C29 C28 C27 107.0(6) . . ?
C29 C28 H28 126.5 . . ?
O8 C29 H29 125.0 . . ?
C28 C29 O8 110.1(6) . . ?
C28 C29 H29 125.0 . . ?
C31 C30 Ru1 70.5(4) . . ?
C31 C30 C36 115.3(8) . . ?
C35 C30 Ru1 72.3(5) . . ?
C35 C30 C31 120.4(8) . . ?
C35 C30 C36 124.1(9) . . ?
C36 C30 Ru1 126.0(5) . . ?
Ru1 C31 H31 130.4 . . ?
C30 C31 Ru1 71.7(5) . . ?
C30 C31 H31 120.6 . . ?
C30 C31 C32 118.8(8) . . ?
C32 C31 Ru1 69.8(4) . . ?
C32 C31 H31 120.6 . . ?
Ru1 C32 H32 128.0 . . ?
C31 C32 Ru1 70.2(4) . . ?
C31 C32 H32 121.2 . . ?
C33 C32 Ru1 72.6(4) . . ?
C33 C32 C31 117.6(8) . . ?
C33 C32 H32 121.2 . . ?
C32 C33 Ru1 68.7(4) . . ?
C32 C33 C39 116.2(8) . . ?
C34 C33 Ru1 71.5(4) . . ?
C34 C33 C32 118.3(7) . . ?
C34 C33 C39 125.3(8) . . ?
C39 C33 Ru1 128.4(6) . . ?
Ru1 C34 H34 130.8 . . ?
C33 C34 Ru1 72.6(5) . . ?
C33 C34 H34 118.1 . . ?
C33 C34 C35 123.7(8) . . ?
C35 C34 Ru1 71.5(5) . . ?
C35 C34 H34 118.1 . . ?
Ru1 C35 H35 129.5 . . ?
C30 C35 Ru1 71.4(5) . . ?
C30 C35 C34 121.0(8) . . ?
C30 C35 H35 119.5 . . ?
C34 C35 Ru1 72.1(5) . . ?
C34 C35 H35 119.5 . . ?
C30 C36 H36 108.2 . . ?
C30 C36 C37 106.8(7) . . ?
C37 C36 H36 108.2 . . ?
C38 C36 C30 114.3(8) . . ?
C38 C36 H36 108.2 . . ?
C38 C36 C37 111.1(9) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C33 C39 H39A 109.5 . . ?
C33 C39 H39B 109.5 . . ?
C33 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
O9 Ru2 Cl2 85.31(13) . . ?
O9 Ru2 C69 100.8(2) . . ?
O9 Ru2 C70 134.9(3) . . ?
O9 Ru2 C71 167.8(3) . . ?
O9 Ru2 C72 134.1(3) . . ?
O9 Ru2 C73 102.7(3) . . ?
O9 Ru2 C74 88.2(2) . . ?
O10 Ru2 Cl2 84.79(14) . . ?
O10 Ru2 O9 87.70(17) . . ?
O10 Ru2 C69 167.5(2) . . ?
O10 Ru2 C70 136.2(3) . . ?
O10 Ru2 C71 100.0(3) . . ?
O10 Ru2 C72 86.4(3) . . ?
O10 Ru2 C73 102.4(3) . . ?
O10 Ru2 C74 136.2(3) . . ?
C69 Ru2 Cl2 104.9(2) . . ?
C70 Ru2 Cl2 88.5(3) . . ?
C70 Ru2 C69 38.6(3) . . ?
C70 Ru2 C71 40.6(3) . . ?
C70 Ru2 C72 71.1(4) . . ?
C70 Ru2 C73 80.9(4) . . ?
C70 Ru2 C74 67.7(3) . . ?
C71 Ru2 Cl2 104.7(3) . . ?
C71 Ru2 C69 70.1(3) . . ?
C72 Ru2 Cl2 139.2(3) . . ?
C72 Ru2 C69 81.1(3) . . ?
C72 Ru2 C71 38.4(4) . . ?
C72 Ru2 C73 35.5(3) . . ?
C72 Ru2 C74 66.1(3) . . ?
C73 Ru2 Cl2 169.3(3) . . ?
C73 Ru2 C69 67.0(3) . . ?
C73 Ru2 C71 66.5(4) . . ?
C74 Ru2 Cl2 138.2(2) . . ?
C74 Ru2 C69 36.4(3) . . ?
C74 Ru2 C71 79.6(3) . . ?
C74 Ru2 C73 36.9(3) . . ?
C40 O9 Ru2 127.0(4) . . ?
C42 O10 Ru2 125.4(4) . . ?
C51 O11 C48 120.3(6) . . ?
C52 O13 C55 109.8(9) . . ?
C64 O14 C61 116.8(6) . . ?
C68 O16 C65 106.1(6) . . ?
O9 C40 C41 124.7(6) . . ?
O9 C40 C56 117.0(5) . . ?
C41 C40 C56 118.2(6) . . ?
C40 C41 H41 117.0 . . ?
C42 C41 C40 125.9(6) . . ?
C42 C41 H41 117.0 . . ?
O10 C42 C41 126.7(6) . . ?
O10 C42 C43 114.9(5) . . ?
C41 C42 C43 118.4(6) . . ?
C42 C43 H43 119.0 . . ?
C44 C43 C42 122.1(6) . . ?
C44 C43 H43 119.0 . . ?
C43 C44 H44 117.1 . . ?
C43 C44 C45 125.8(7) . . ?
C45 C44 H44 117.1 . . ?
C46 C45 C44 119.7(7) . . ?
C46 C45 C50 117.5(6) . . ?
C50 C45 C44 122.7(6) . . ?
C45 C46 H46 119.3 . . ?
C45 C46 C47 121.5(7) . . ?
C47 C46 H46 119.3 . . ?
C46 C47 H47 120.5 . . ?
C48 C47 C46 119.0(7) . . ?
C48 C47 H47 120.5 . . ?
C47 C48 O11 116.9(6) . . ?
C47 C48 C49 122.0(7) . . ?
C49 C48 O11 121.0(7) . . ?
C48 C49 H49 120.4 . . ?
C48 C49 C50 119.3(7) . . ?
C50 C49 H49 120.4 . . ?
C45 C50 H50 119.6 . . ?
C49 C50 C45 120.8(6) . . ?
C49 C50 H50 119.6 . . ?
O11 C51 C52 118.0(9) . . ?
O12 C51 O11 121.7(9) . . ?
O12 C51 C52 119.5(9) . . ?
O13 C52 C51 118.4(9) . . ?
O13 C52 C53 110.7(8) . . ?
C51 C52 C53 130.6(10) . . ?
C52 C53 H53 129.7 . . ?
C52 C53 C54 100.6(10) . . ?
C54 C53 H53 129.7 . . ?
C53 C54 H54 124.0 . . ?
C55 C54 C53 112.1(10) . . ?
C55 C54 H54 124.0 . . ?
O13 C55 H55 126.7 . . ?
C54 C55 O13 106.6(10) . . ?
C54 C55 H55 126.7 . . ?
C40 C56 H56 119.9 . . ?
C57 C56 C40 120.2(6) . . ?
C57 C56 H56 119.9 . . ?
C56 C57 H57 116.4 . . ?
C56 C57 C58 127.1(6) . . ?
C58 C57 H57 116.4 . . ?
C59 C58 C57 117.9(6) . . ?
C59 C58 C63 118.0(6) . . ?
C63 C58 C57 124.1(6) . . ?
C58 C59 H59 118.6 . . ?
C60 C59 C58 122.8(7) . . ?
C60 C59 H59 118.6 . . ?
C59 C60 H60 121.6 . . ?
C59 C60 C61 116.9(6) . . ?
C61 C60 H60 121.6 . . ?
O14 C61 C60 117.9(6) . . ?
C62 C61 O14 120.1(6) . . ?
C62 C61 C60 121.8(6) . . ?
C61 C62 H62 120.1 . . ?
C61 C62 C63 119.9(7) . . ?
C63 C62 H62 120.1 . . ?
C58 C63 H63 119.7 . . ?
C62 C63 C58 120.6(7) . . ?
C62 C63 H63 119.7 . . ?
O14 C64 C65 109.5(6) . . ?
O15 C64 O14 124.0(6) . . ?
O15 C64 C65 126.4(7) . . ?
O16 C65 C64 115.5(7) . . ?
C66 C65 O16 110.8(6) . . ?
C66 C65 C64 133.7(7) . . ?
C65 C66 H66 127.3 . . ?
C65 C66 C67 105.3(7) . . ?
C67 C66 H66 127.3 . . ?
C66 C67 H67 126.4 . . ?
C68 C67 C66 107.3(7) . . ?
C68 C67 H67 126.4 . . ?
O16 C68 H68 124.8 . . ?
C67 C68 O16 110.5(6) . . ?
C67 C68 H68 124.8 . . ?
C70 C69 Ru2 68.5(4) . . ?
C70 C69 C75 116.5(8) . . ?
C74 C69 Ru2 70.3(5) . . ?
C74 C69 C70 117.8(8) . . ?
C74 C69 C75 125.6(8) . . ?
C75 C69 Ru2 129.7(5) . . ?
Ru2 C70 H70 127.2 . . ?
C69 C70 Ru2 72.9(4) . . ?
C69 C70 H70 121.1 . . ?
C69 C70 C71 117.8(8) . . ?
C71 C70 Ru2 70.7(5) . . ?
C71 C70 H70 121.1 . . ?
Ru2 C71 H71 132.9 . . ?
C70 C71 Ru2 68.7(4) . . ?
C70 C71 H71 121.2 . . ?
C72 C71 Ru2 70.0(5) . . ?
C72 C71 C70 117.6(8) . . ?
C72 C71 H71 121.2 . . ?
C71 C72 Ru2 71.6(5) . . ?
C71 C72 C78 114.4(9) . . ?
C73 C72 Ru2 73.1(5) . . ?
C73 C72 C71 120.9(9) . . ?
C73 C72 C78 124.5(11) . . ?
C78 C72 Ru2 122.8(6) . . ?
Ru2 C73 H73 118.1 . . ?
C72 C73 Ru2 71.4(5) . . ?
C72 C73 H73 118.1 . . ?
C72 C73 C74 122.1(10) . . ?
C74 C73 Ru2 71.4(5) . . ?
C74 C73 H73 118.1 . . ?
Ru2 C74 H74 129.5 . . ?
C69 C74 Ru2 73.3(5) . . ?
C69 C74 C73 123.5(8) . . ?
C69 C74 H74 118.2 . . ?
C73 C74 Ru2 71.7(5) . . ?
C73 C74 H74 118.2 . . ?
C69 C75 H75 108.3 . . ?
C76 C75 C69 106.4(7) . . ?
C76 C75 H75 108.3 . . ?
C77 C75 C69 113.7(8) . . ?
C77 C75 H75 108.3 . . ?
C77 C75 C76 111.8(8) . . ?
C75 C76 H76A 109.5 . . ?
C75 C76 H76B 109.5 . . ?
C75 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C75 C77 H77A 109.5 . . ?
C75 C77 H77B 109.5 . . ?
C75 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C72 C78 H78A 109.5 . . ?
C72 C78 H78B 109.5 . . ?
C72 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
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 Cl1 2.4236(17) . ?
Ru1 O1 2.076(4) . ?
Ru1 O2 2.061(4) . ?
Ru1 C30 2.173(8) . ?
Ru1 C31 2.158(8) . ?
Ru1 C32 2.152(8) . ?
Ru1 C33 2.205(7) . ?
Ru1 C34 2.191(8) . ?
Ru1 C35 2.183(8) . ?
O1 C1 1.281(8) . ?
O2 C3 1.294(8) . ?
O3 C9 1.412(8) . ?
O3 C12 1.226(11) . ?
O4 C12 1.226(12) . ?
O5 C13 1.248(12) . ?
O5 C16 1.218(13) . ?
O6 C22 1.413(7) . ?
O6 C25 1.364(8) . ?
O7 C25 1.204(9) . ?
O8 C26 1.363(8) . ?
O8 C29 1.377(8) . ?
C1 C2 1.386(8) . ?
C1 C17 1.480(8) . ?
C2 H2 0.9500 . ?
C2 C3 1.374(9) . ?
C3 C4 1.480(9) . ?
C4 H4 0.9500 . ?
C4 C5 1.331(9) . ?
C5 H5 0.9500 . ?
C5 C6 1.478(9) . ?
C6 C7 1.409(9) . ?
C6 C11 1.393(10) . ?
C7 H7 0.9500 . ?
C7 C8 1.412(9) . ?
C8 H8 0.9500 . ?
C8 C9 1.363(10) . ?
C9 C10 1.378(10) . ?
C10 H10 0.9500 . ?
C10 C11 1.390(9) . ?
C11 H11 0.9500 . ?
C12 C13 1.527(14) . ?
C13 C14 1.394(16) . ?
C14 H14 0.9500 . ?
C14 C15 1.433(14) . ?
C15 H15 0.9500 . ?
C15 C16 1.399(17) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C17 C18 1.329(8) . ?
C18 H18 0.9500 . ?
C18 C19 1.466(8) . ?
C19 C20 1.402(9) . ?
C19 C24 1.387(9) . ?
C20 H20 0.9500 . ?
C20 C21 1.393(9) . ?
C21 H21 0.9500 . ?
C21 C22 1.358(10) . ?
C22 C23 1.383(9) . ?
C23 H23 0.9500 . ?
C23 C24 1.396(9) . ?
C24 H24 0.9500 . ?
C25 C26 1.460(8) . ?
C26 C27 1.337(10) . ?
C27 H27 0.9500 . ?
C27 C28 1.432(9) . ?
C28 H28 0.9500 . ?
C28 C29 1.336(11) . ?
C29 H29 0.9500 . ?
C30 C31 1.404(12) . ?
C30 C35 1.357(11) . ?
C30 C36 1.530(11) . ?
C31 H31 0.9500 . ?
C31 C32 1.471(11) . ?
C32 H32 0.9500 . ?
C32 C33 1.445(11) . ?
C33 C34 1.354(11) . ?
C33 C39 1.518(11) . ?
C34 H34 0.9500 . ?
C34 C35 1.368(11) . ?
C35 H35 0.9500 . ?
C36 H36 1.0000 . ?
C36 C37 1.555(12) . ?
C36 C38 1.460(14) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
Ru2 Cl2 2.4234(17) . ?
Ru2 O9 2.075(4) . ?
Ru2 O10 2.065(4) . ?
Ru2 C69 2.189(7) . ?
Ru2 C70 2.130(8) . ?
Ru2 C71 2.157(8) . ?
Ru2 C72 2.136(8) . ?
Ru2 C73 2.156(8) . ?
Ru2 C74 2.152(7) . ?
O9 C40 1.270(7) . ?
O10 C42 1.293(8) . ?
O11 C48 1.416(8) . ?
O11 C51 1.315(11) . ?
O12 C51 1.300(12) . ?
O13 C52 1.346(12) . ?
O13 C55 1.380(12) . ?
O14 C61 1.393(7) . ?
O14 C64 1.368(9) . ?
O15 C64 1.192(9) . ?
O16 C65 1.367(8) . ?
O16 C68 1.362(8) . ?
C40 C41 1.406(8) . ?
C40 C56 1.449(8) . ?
C41 H41 0.9500 . ?
C41 C42 1.378(8) . ?
C42 C43 1.479(9) . ?
C43 H43 0.9500 . ?
C43 C44 1.345(9) . ?
C44 H44 0.9500 . ?
C44 C45 1.471(9) . ?
C45 C46 1.380(9) . ?
C45 C50 1.409(10) . ?
C46 H46 0.9500 . ?
C46 C47 1.392(10) . ?
C47 H47 0.9500 . ?
C47 C48 1.348(11) . ?
C48 C49 1.370(10) . ?
C49 H49 0.9500 . ?
C49 C50 1.374(9) . ?
C50 H50 0.9500 . ?
C51 C52 1.404(12) . ?
C52 C53 1.419(13) . ?
C53 H53 0.9500 . ?
C53 C54 1.463(13) . ?
C54 H54 0.9500 . ?
C54 C55 1.331(17) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C56 C57 1.363(8) . ?
C57 H57 0.9500 . ?
C57 C58 1.464(8) . ?
C58 C59 1.384(9) . ?
C58 C63 1.399(9) . ?
C59 H59 0.9500 . ?
C59 C60 1.387(9) . ?
C60 H60 0.9500 . ?
C60 C61 1.420(10) . ?
C61 C62 1.349(10) . ?
C62 H62 0.9500 . ?
C62 C63 1.395(9) . ?
C63 H63 0.9500 . ?
C64 C65 1.467(9) . ?
C65 C66 1.333(10) . ?
C66 H66 0.9500 . ?
C66 C67 1.438(9) . ?
C67 H67 0.9500 . ?
C67 C68 1.317(11) . ?
C68 H68 0.9500 . ?
C69 C70 1.428(11) . ?
C69 C74 1.358(12) . ?
C69 C75 1.575(12) . ?
C70 H70 0.9500 . ?
C70 C71 1.488(12) . ?
C71 H71 0.9500 . ?
C71 C72 1.410(14) . ?
C72 C73 1.309(12) . ?
C72 C78 1.535(13) . ?
C73 H73 1.0000 . ?
C73 C74 1.364(12) . ?
C74 H74 0.9500 . ?
C75 H75 1.0000 . ?
C75 C76 1.547(12) . ?
C75 C77 1.437(12) . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
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 C1 C2 -9.3(9) . . . . ?
Ru1 O1 C1 C17 171.4(4) . . . . ?
Ru1 O2 C3 C2 10.5(9) . . . . ?
Ru1 O2 C3 C4 -170.8(4) . . . . ?
Ru1 C30 C31 C32 -53.3(6) . . . . ?
Ru1 C30 C35 C34 54.5(7) . . . . ?
Ru1 C30 C36 C37 -174.8(8) . . . . ?
Ru1 C30 C36 C38 61.9(12) . . . . ?
Ru1 C31 C32 C33 -56.9(6) . . . . ?
Ru1 C32 C33 C34 -53.3(6) . . . . ?
Ru1 C32 C33 C39 123.4(7) . . . . ?
Ru1 C33 C34 C35 -52.4(7) . . . . ?
Ru1 C34 C35 C30 -54.2(7) . . . . ?
O1 C1 C2 C3 -2.9(11) . . . . ?
O1 C1 C17 C18 -3.5(9) . . . . ?
O2 C3 C4 C5 -2.7(10) . . . . ?
O3 C9 C10 C11 178.9(7) . . . . ?
O3 C12 C13 O5 176.5(16) . . . . ?
O3 C12 C13 C14 -6(3) . . . . ?
O4 C12 C13 O5 24(3) . . . . ?
O4 C12 C13 C14 -158.7(18) . . . . ?
O5 C13 C14 C15 3(2) . . . . ?
O6 C22 C23 C24 178.3(6) . . . . ?
O6 C25 C26 O8 174.9(5) . . . . ?
O6 C25 C26 C27 -6.3(11) . . . . ?
O7 C25 C26 O8 -3.3(10) . . . . ?
O7 C25 C26 C27 175.5(8) . . . . ?
O8 C26 C27 C28 -0.2(8) . . . . ?
C1 C2 C3 O2 2.3(11) . . . . ?
C1 C2 C3 C4 -176.4(6) . . . . ?
C1 C17 C18 C19 -178.1(6) . . . . ?
C2 C1 C17 C18 177.2(6) . . . . ?
C2 C3 C4 C5 176.1(7) . . . . ?
C3 C4 C5 C6 177.4(6) . . . . ?
C4 C5 C6 C7 -179.4(7) . . . . ?
C4 C5 C6 C11 -1.9(11) . . . . ?
C5 C6 C7 C8 176.6(7) . . . . ?
C5 C6 C11 C10 -176.5(7) . . . . ?
C6 C7 C8 C9 0.0(12) . . . . ?
C7 C6 C11 C10 1.0(11) . . . . ?
C7 C8 C9 O3 -179.0(7) . . . . ?
C7 C8 C9 C10 1.1(12) . . . . ?
C8 C9 C10 C11 -1.2(12) . . . . ?
C9 O3 C12 O4 -13(3) . . . . ?
C9 O3 C12 C13 -162.8(11) . . . . ?
C9 C10 C11 C6 0.1(11) . . . . ?
C11 C6 C7 C8 -1.0(11) . . . . ?
C12 O3 C9 C8 166.9(13) . . . . ?
C12 O3 C9 C10 -13.3(17) . . . . ?
C12 C13 C14 C15 -174.8(17) . . . . ?
C13 O5 C16 C15 8(2) . . . . ?
C13 C14 C15 C16 1.5(19) . . . . ?
C14 C15 C16 O5 -6(2) . . . . ?
C16 O5 C13 C12 171.0(17) . . . . ?
C16 O5 C13 C14 -6(2) . . . . ?
C17 C1 C2 C3 176.3(6) . . . . ?
C17 C18 C19 C20 -179.3(7) . . . . ?
C17 C18 C19 C24 3.4(11) . . . . ?
C18 C19 C20 C21 -176.3(6) . . . . ?
C18 C19 C24 C23 177.5(6) . . . . ?
C19 C20 C21 C22 -1.4(11) . . . . ?
C20 C19 C24 C23 0.3(10) . . . . ?
C20 C21 C22 O6 -177.0(6) . . . . ?
C20 C21 C22 C23 0.3(11) . . . . ?
C21 C22 C23 C24 1.0(11) . . . . ?
C22 O6 C25 O7 -5.8(10) . . . . ?
C22 O6 C25 C26 176.0(5) . . . . ?
C22 C23 C24 C19 -1.4(11) . . . . ?
C24 C19 C20 C21 1.1(11) . . . . ?
C25 O6 C22 C21 -81.9(8) . . . . ?
C25 O6 C22 C23 100.7(8) . . . . ?
C25 C26 C27 C28 -179.1(7) . . . . ?
C26 O8 C29 C28 1.0(7) . . . . ?
C26 C27 C28 C29 0.8(8) . . . . ?
C27 C28 C29 O8 -1.1(8) . . . . ?
C29 O8 C26 C25 178.7(6) . . . . ?
C29 O8 C26 C27 -0.4(7) . . . . ?
C30 C31 C32 Ru1 54.2(6) . . . . ?
C30 C31 C32 C33 -2.7(10) . . . . ?
C31 C30 C35 Ru1 -53.6(6) . . . . ?
C31 C30 C35 C34 0.9(11) . . . . ?
C31 C30 C36 C37 -91.3(10) . . . . ?
C31 C30 C36 C38 145.4(9) . . . . ?
C31 C32 C33 Ru1 55.7(6) . . . . ?
C31 C32 C33 C34 2.3(10) . . . . ?
C31 C32 C33 C39 179.1(7) . . . . ?
C32 C33 C34 Ru1 52.0(6) . . . . ?
C32 C33 C34 C35 -0.4(11) . . . . ?
C33 C34 C35 Ru1 52.9(7) . . . . ?
C33 C34 C35 C30 -1.3(12) . . . . ?
C35 C30 C31 Ru1 54.4(7) . . . . ?
C35 C30 C31 C32 1.1(11) . . . . ?
C35 C30 C36 C37 93.0(11) . . . . ?
C35 C30 C36 C38 -30.3(12) . . . . ?
C36 C30 C31 Ru1 -121.5(6) . . . . ?
C36 C30 C31 C32 -174.8(7) . . . . ?
C36 C30 C35 Ru1 122.0(8) . . . . ?
C36 C30 C35 C34 176.4(7) . . . . ?
C39 C33 C34 Ru1 -124.4(8) . . . . ?
C39 C33 C34 C35 -176.8(8) . . . . ?
Ru2 O9 C40 C41 11.0(9) . . . . ?
Ru2 O9 C40 C56 -170.3(4) . . . . ?
Ru2 O10 C42 C41 -7.7(9) . . . . ?
Ru2 O10 C42 C43 173.6(4) . . . . ?
Ru2 C69 C70 C71 -56.4(6) . . . . ?
Ru2 C69 C74 C73 53.7(7) . . . . ?
Ru2 C69 C75 C76 161.6(7) . . . . ?
Ru2 C69 C75 C77 38.0(12) . . . . ?
Ru2 C70 C71 C72 -51.8(6) . . . . ?
Ru2 C71 C72 C73 -56.3(7) . . . . ?
Ru2 C71 C72 C78 118.4(7) . . . . ?
Ru2 C72 C73 C74 -52.4(7) . . . . ?
Ru2 C73 C74 C69 -54.3(7) . . . . ?
O9 C40 C41 C42 3.2(11) . . . . ?
O9 C40 C56 C57 4.0(9) . . . . ?
O10 C42 C43 C44 2.2(10) . . . . ?
O11 C48 C49 C50 -176.2(6) . . . . ?
O11 C51 C52 O13 -13.7(16) . . . . ?
O11 C51 C52 C53 172.1(10) . . . . ?
O12 C51 C52 O13 176.7(10) . . . . ?
O12 C51 C52 C53 2.5(19) . . . . ?
O13 C52 C53 C54 2.9(11) . . . . ?
O14 C61 C62 C63 -178.0(7) . . . . ?
O14 C64 C65 O16 -179.8(6) . . . . ?
O14 C64 C65 C66 -2.0(12) . . . . ?
O15 C64 C65 O16 0.2(12) . . . . ?
O15 C64 C65 C66 178.1(9) . . . . ?
O16 C65 C66 C67 -1.3(8) . . . . ?
C40 C41 C42 O10 -4.9(11) . . . . ?
C40 C41 C42 C43 173.7(6) . . . . ?
C40 C56 C57 C58 178.1(6) . . . . ?
C41 C40 C56 C57 -177.2(6) . . . . ?
C41 C42 C43 C44 -176.6(6) . . . . ?
C42 C43 C44 C45 -176.5(6) . . . . ?
C43 C44 C45 C46 179.1(7) . . . . ?
C43 C44 C45 C50 2.1(11) . . . . ?
C44 C45 C46 C47 -177.5(7) . . . . ?
C44 C45 C50 C49 175.8(7) . . . . ?
C45 C46 C47 C48 1.5(12) . . . . ?
C46 C45 C50 C49 -1.2(10) . . . . ?
C46 C47 C48 O11 174.8(7) . . . . ?
C46 C47 C48 C49 -1.1(12) . . . . ?
C47 C48 C49 C50 -0.5(11) . . . . ?
C48 O11 C51 O12 -19.0(16) . . . . ?
C48 O11 C51 C52 171.6(8) . . . . ?
C48 C49 C50 C45 1.7(11) . . . . ?
C50 C45 C46 C47 -0.4(11) . . . . ?
C51 O11 C48 C47 135.1(9) . . . . ?
C51 O11 C48 C49 -48.9(11) . . . . ?
C51 C52 C53 C54 177.5(12) . . . . ?
C52 O13 C55 C54 3.5(14) . . . . ?
C52 C53 C54 C55 -0.8(13) . . . . ?
C53 C54 C55 O13 -1.6(15) . . . . ?
C55 O13 C52 C51 -179.4(10) . . . . ?
C55 O13 C52 C53 -4.1(12) . . . . ?
C56 C40 C41 C42 -175.5(6) . . . . ?
C56 C57 C58 C59 176.8(7) . . . . ?
C56 C57 C58 C63 -5.8(12) . . . . ?
C57 C58 C59 C60 176.9(7) . . . . ?
C57 C58 C63 C62 -178.2(7) . . . . ?
C58 C59 C60 C61 0.3(12) . . . . ?
C59 C58 C63 C62 -0.8(11) . . . . ?
C59 C60 C61 O14 176.6(7) . . . . ?
C59 C60 C61 C62 1.6(12) . . . . ?
C60 C61 C62 C63 -3.1(12) . . . . ?
C61 O14 C64 O15 -0.8(11) . . . . ?
C61 O14 C64 C65 179.3(6) . . . . ?
C61 C62 C63 C58 2.7(12) . . . . ?
C63 C58 C59 C60 -0.7(12) . . . . ?
C64 O14 C61 C60 88.0(8) . . . . ?
C64 O14 C61 C62 -96.9(9) . . . . ?
C64 C65 C66 C67 -179.3(8) . . . . ?
C65 O16 C68 C67 -0.6(8) . . . . ?
C65 C66 C67 C68 1.0(9) . . . . ?
C66 C67 C68 O16 -0.2(9) . . . . ?
C68 O16 C65 C64 179.6(6) . . . . ?
C68 O16 C65 C66 1.2(8) . . . . ?
C69 C70 C71 Ru2 57.6(6) . . . . ?
C69 C70 C71 C72 5.7(10) . . . . ?
C70 C69 C74 Ru2 -51.0(6) . . . . ?
C70 C69 C74 C73 2.7(11) . . . . ?
C70 C69 C75 C76 -115.3(9) . . . . ?
C70 C69 C75 C77 121.2(9) . . . . ?
C70 C71 C72 Ru2 51.2(6) . . . . ?
C70 C71 C72 C73 -5.1(12) . . . . ?
C70 C71 C72 C78 169.6(7) . . . . ?
C71 C72 C73 Ru2 55.6(7) . . . . ?
C71 C72 C73 C74 3.1(13) . . . . ?
C72 C73 C74 Ru2 52.4(8) . . . . ?
C72 C73 C74 C69 -1.9(13) . . . . ?
C74 C69 C70 Ru2 51.9(6) . . . . ?
C74 C69 C70 C71 -4.5(10) . . . . ?
C74 C69 C75 C76 68.3(11) . . . . ?
C74 C69 C75 C77 -55.2(11) . . . . ?
C75 C69 C70 Ru2 -124.8(6) . . . . ?
C75 C69 C70 C71 178.8(6) . . . . ?
C75 C69 C74 Ru2 125.3(7) . . . . ?
C75 C69 C74 C73 179.0(7) . . . . ?
C78 C72 C73 Ru2 -118.5(9) . . . . ?
C78 C72 C73 C74 -171.0(8) . . . . ?
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.0000 -0.0000 1.0000 -0.0012 -0.0421 0.0181
0.0000 0.0000 -1.0000 0.0012 0.0421 -0.0181
-0.0000 -1.0000 -0.0000 0.1138 0.0245 0.0647
0.0000 1.0000 0.0000 -0.1138 -0.0245 -0.0647
1.0000 1.0000 0.0000 -0.1540 -0.0044 -0.0016
-1.0000 -1.0000 -0.0000 0.1540 0.0044 0.0016
1.0000 -0.0000 -0.0000 -0.0402 0.0202 0.0631
-1.0000 0.0000 0.0000 0.0402 -0.0202 -0.0631
1.0000 -1.0000 1.0000 0.0724 0.0026 0.1458
-1.0000 1.0000 -1.0000 -0.0724 -0.0026 -0.1458
1.0000 -1.0000 -0.0000 0.0737 0.0447 0.1277
-1.0000 2.0000 1.0000 -0.1887 -0.1114 -0.1743
4.0000 -1.0000 -5.0000 -0.0407 0.3160 0.2264
1.0000 1.0000 -2.0000 -0.1515 0.0799 -0.0378
1.0000 1.0000 2.0000 -0.1564 -0.0886 0.0347
-1.0000 1.0000 2.0000 -0.0761 -0.1290 -0.0915
-1.0000 -0.0000 2.0000 0.0377 -0.1045 -0.0268
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 0.000 0.150 0.972 7.2 0.5 ?
2 0.000 0.350 0.472 7.2 0.4 ?
3 0.000 0.650 0.528 7.2 0.5 ?
4 0.000 0.850 0.028 7.2 0.5 ?
5 0.250 0.267 0.767 340.3 115.6 '2 CHCl3'
6 0.250 0.233 0.267 340.3 115.5 '2 CHCl3'
7 0.750 -0.233 0.733 340.3 115.2 '2 CHCl3'
8 0.750 0.733 0.233 340.3 115.1 '2 CHCl3'
