#------------------------------------------------------------------------------
#$Date: 2021-12-25 00:09:55 +0100 (Sat 25 de Dec de 2021) $
#$Revision: 271622 $
#$URL: svn://www.crystallography.net/cod/cif/7/12/94/7129474.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_7129474
loop_
_publ_author_name
'Goura, Joydeb'
'McQuade, James'
'Shimoyama, Daisuke'
'Lalancette, Roger A.'
'Sheridan, John B.'
'Jaekle, Frieder'
_publ_section_title
;
 Electrophilic and Nucleophilic Displacement Reactions at the Bridgehead
 Borons of Tris(pyridyl)borate Scorpionate Complexes
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D1CC06181J
_journal_year                    2022
_chemical_formula_moiety         'C40 H32 B2 Br2 N8 Ru, 2(C F3 O3 S), 2(H2 O)'
_chemical_formula_sum            'C42 H36 B2 Br2 F6 N8 O8 Ru S2'
_chemical_formula_weight         1241.42
_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   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2021-10-01
_audit_creation_method
;
Olex2 1.3-ac4
(compiled 2020.11.27 svn.r5f609507 for Rigaku Oxford Diffraction, GUI svn.r6214)
;
_audit_update_record
;
2021-10-25 deposited with the CCDC.	2021-12-24 downloaded from the CCDC.
;
_cell_angle_alpha                101.3585(17)
_cell_angle_beta                 107.3380(16)
_cell_angle_gamma                98.0218(16)
_cell_formula_units_Z            1
_cell_length_a                   8.95350(15)
_cell_length_b                   9.4650(2)
_cell_length_c                   14.7807(3)
_cell_measurement_reflns_used    23834
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      76.2630
_cell_measurement_theta_min      4.8410
_cell_volume                     1145.66(4)
_computing_cell_refinement       'CrysAlisPro 1.171.41.118a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.118a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.118a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3-ac4 (Bourhis et al., 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.936
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -118.00 -58.00   0.50    0.13    --  -45.84-147.00  75.00  120
  2  ω   -102.00 -24.00   0.50    0.13    --  -45.84 147.00 124.00  156
  3  ω    -85.00 -13.00   0.50    0.13    --  -45.84 125.00 -41.00  144
  4  ω     46.00 107.00   0.50    0.13    --   45.84-147.00  75.00  122
  5  ω     34.00  95.00   0.50    0.13    --   45.84-125.00-119.00  122
  6  ω   -102.00 -24.00   0.50    0.52    --  -91.75 147.00 124.00  156
  7  ω   -152.00 -58.00   0.50    0.52    --  -91.75-147.00  75.00  188
  8  ω   -164.00 -73.00   0.50    0.52    --  -91.75-125.00-119.00  182
  9  ω     95.00 178.00   0.50    0.52    --  106.22 125.00 -41.00  166
 10  ω     80.00 167.00   0.50    0.52    --  106.22 147.00 124.00  174
 11  ω     34.00 112.00   0.50    0.52    --  106.22-125.00-119.00  156
 12  ω     46.00 127.00   0.50    0.52    --  106.22-147.00  75.00  162
 13  ω    -23.00   3.00   0.50    0.13    --   14.00 104.00 175.91   52
 14  ω    -32.00  -5.00   0.50    0.13    --  -26.00 -71.00 116.19   54
 15  ω    -32.00  -5.00   0.50    0.13    --  -26.00 -71.00 155.25   54
 16  ω      4.00  31.00   0.50    0.13    --   26.00  72.00 -27.11   54
 17  ω    -36.00 -10.00   0.50    0.13    --  -30.00 -68.00  11.17   52
 18  ω     11.00  39.00   0.50    0.13    --   30.00  66.00  26.34   56
 19  ω     16.00  44.00   0.50    0.13    --   34.00  63.00  98.03   56
 20  ω     16.00  42.00   0.50    0.13    --   34.00  64.00 158.47   52
 21  ω    -46.00 -20.00   0.50    0.13    --  -38.00 -62.00 -81.02   52
 22  ω     21.00  50.00   0.50    0.13    --   38.00  60.00-120.38   58
 23  ω     30.00 118.00   0.50    0.13    --   45.84  55.00 -26.42  176
 24  ω   -126.00 -38.00   0.50    0.13    --  -54.00 -57.00 143.30  176
 25  ω   -126.00 -38.00   0.50    0.13    --  -54.00 -57.00-121.56  176
 26  ω   -126.00 -38.00   0.50    0.13    --  -54.00 -57.00 -22.50  176
 27  ω   -126.00 -38.00   0.50    0.13    --  -54.00 -55.00   8.30  176
 28  ω   -126.00 -38.00   0.50    0.13    --  -54.00 -55.00  76.76  176
 29  ω     38.00 126.00   0.50    0.13    --   54.00  57.00 126.04  176
 30  ω     38.00 126.00   0.50    0.13    --   54.00  57.00 -87.54  176
 31  ω   -131.00 -42.00   0.50    0.13    --  -58.00 -55.00 -61.60  178
 32  ω   -135.00 -46.00   0.50    0.13    --  -62.00 -53.00-175.09  178
 33  ω   -139.00 -50.00   0.50    0.13    --  -66.00 -51.00  -2.21  178
 34  ω   -143.00 -55.00   0.50    0.52    --  -70.00 -50.00 139.99  176
 35  ω   -143.00 -55.00   0.50    0.52    --  -70.00 -48.00  38.31  176
 36  ω   -143.00 -53.00   0.50    0.52    --  -70.00 -54.00 119.46  180
 37  ω   -146.00 -58.00   0.50    0.52    --  -74.00 -51.00 -74.04  176
 38  ω   -146.00 -59.00   0.50    0.52    --  -74.00 -49.00 -30.04  174
 39  ω   -146.00 -58.00   0.50    0.52    --  -74.00 -56.00-174.23  176
 40  ω   -146.00 -58.00   0.50    0.52    --  -74.00 -55.00-102.83  176
 41  ω   -151.00 -62.00   0.50    0.52    --  -78.00 -56.00 -41.41  178
 42  ω   -151.00 -62.00   0.50    0.52    --  -78.00 -55.00 100.04  178
 43  ω   -151.00 -62.00   0.50    0.52    --  -78.00 -56.00-140.09  178
 44  ω   -151.00 -62.00   0.50    0.52    --  -78.00 -56.00  49.37  178
 45  ω   -102.00 -74.00   0.50    0.52    --  -90.00 -55.00 -85.64   56
 46  ω   -161.00-131.00   0.50    0.52    --  -90.00 -55.00 -85.64   60
 47  ω   -152.00-126.00   0.50    0.52    --  -91.75 -56.00  78.95   52
 48  ω   -102.00 -76.00   0.50    0.52    --  -91.75 -53.00-136.53   52
 49  ω   -103.00 -76.00   0.50    0.52    --  -91.75 -52.00 -96.30   54
 50  ω   -164.00 -80.00   0.50    0.52    --  -91.75 -56.00  18.06  168
 51  ω   -159.00-132.00   0.50    0.52    --  -91.75 -52.00 -96.30   54
 52  ω   -102.00 -76.00   0.50    0.52    --  -91.75 -52.00 131.59   52
 53  ω   -101.00 -76.00   0.50    0.52    --  -91.75 -53.00-170.98   50
 54  ω    -46.00 -19.00   0.50    0.52    --  -91.75  45.00  60.00   54
 55  ω   -163.00-108.00   0.50    0.52    --  -91.75 -53.00-170.98  110
 56  ω   -164.00 -77.00   0.50    0.52    --  -91.75 -55.00 -64.94  174
 57  ω   -109.00 -76.00   0.50    0.52    --  -91.75 -56.00 159.95   66
 58  ω   -164.00-126.00   0.50    0.52    --  -91.75 -52.00 131.59   76
 59  ω    -53.00 -19.00   0.50    0.52    --  -91.75  61.00  60.00   68
 60  ω   -162.00-131.00   0.50    0.52    --  -91.75 -56.00 159.95   62
 61  ω   -102.00 -76.00   0.50    0.52    --  -91.75 -53.00  24.03   52
 62  ω   -108.00 -77.00   0.50    0.52    --  -91.75 -56.00  99.59   62
 63  ω   -107.00 -76.00   0.50    0.52    --  -91.75 -56.00-117.08   62
 64  ω   -102.00 -76.00   0.50    0.52    --  -91.75 -55.00 178.86   52
 65  ω   -157.00-110.00   0.50    0.52    --  -91.75 -54.00 -52.28   94
 66  ω   -102.00 -75.00   0.50    0.52    --  -91.75 -54.00 -52.28   54
 67  ω   -163.00-124.00   0.50    0.52    --  -91.75 -56.00  99.59   78
 68  ω   -161.00-105.00   0.50    0.52    --  -91.75 -55.00 178.86  112
 69  ω   -106.00 -76.00   0.50    0.52    --  -91.75 -53.00-150.00   60
 70  ω   -110.00 -77.00   0.50    0.52    --  -91.75 -56.00 -12.26   66
 71  ω   -163.00 -76.00   0.50    0.52    --  -91.75 -56.00  61.76  174
 72  ω   -111.00 -78.00   0.50    0.52    --  -91.75 -55.00 -33.83   66
 73  ω   -107.00 -80.00   0.50    0.52    --  -91.75 -45.00-120.00   54
 74  ω   -161.00-135.00   0.50    0.52    --  -91.75 -56.00 -12.26   52
 75  ω   -163.00-133.00   0.50    0.52    --  -91.75 -45.00-120.00   60
 76  ω   -108.00 -76.00   0.50    0.52    --  -91.75 -56.00  78.95   64
 77  ω   -108.00 -76.00   0.50    0.52    --  -91.75 -53.00  44.23   64
 78  ω   -162.00-130.00   0.50    0.52    --  -91.75 -53.00  44.23   64
 79  ω   -140.00 -76.00   0.50    0.52    --  -91.75 -53.00 121.09  128
 80  ω     74.00 105.00   0.50    0.52    --  106.22 -95.00 150.00   62
 81  ω     65.00 100.00   0.50    0.52    --  106.22 -95.00-120.00   70
 82  ω     67.00  94.00   0.50    0.52    --  106.22 -77.00-120.00   54
 83  ω     35.00  60.00   0.50    0.52    --  106.22 -95.00-120.00   50
 84  ω     34.00  59.00   0.50    0.52    --  106.22 -77.00-120.00   50
 85  ω     35.00 100.00   0.50    0.52    --  106.22-125.00-180.00  130
 86  ω     44.00 100.00   0.50    0.52    --  106.22 -95.00  90.00  112
 87  ω     34.00  61.00   0.50    0.52    --  106.22 -45.00  90.00   54
 88  ω     34.00  77.00   0.50    0.52    --  106.22 -61.00  60.00   86
 89  ω     30.00  56.00   0.50    0.52    --  106.22 -15.00-150.00   52
 90  ω     34.00  61.00   0.50    0.52    --  106.22 -45.00-120.00   54
 91  ω     72.00 111.00   0.50    0.52    --  106.22-125.00  60.00   78
 92  ω     91.00 146.00   0.50    0.52    --  106.22  61.00 -30.00  110
 93  ω     35.00 105.00   0.50    0.52    --  106.22 -95.00-180.00  140
 94  ω     34.00  84.00   0.50    0.52    --  106.22 -77.00 -60.00  100
 95  ω     41.00  76.00   0.50    0.52    --  106.22 -61.00 -60.00   70
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB Synergy-S'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1564639000
_diffrn_orient_matrix_UB_12      0.0221778000
_diffrn_orient_matrix_UB_13      0.0187182000
_diffrn_orient_matrix_UB_21      -0.0855968000
_diffrn_orient_matrix_UB_22      -0.0267600000
_diffrn_orient_matrix_UB_23      -0.1109341000
_diffrn_orient_matrix_UB_31      -0.0470064000
_diffrn_orient_matrix_UB_32      -0.1662773000
_diffrn_orient_matrix_UB_33      -0.0087418000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0509
_diffrn_reflns_av_unetI/netI     0.0250
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.936
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            37857
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.936
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         76.326
_diffrn_reflns_theta_min         4.876
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.435
_exptl_absorpt_correction_T_max  0.891
_exptl_absorpt_correction_T_min  0.663
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.118a (Rigaku Oxford Diffraction, 2021)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.799
_exptl_crystal_description       block
_exptl_crystal_F_000             618
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: CH2Cl2 and acetonitrile'
_exptl_crystal_size_max          0.098
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.052
_refine_diff_density_max         3.361
_refine_diff_density_min         -1.965
_refine_diff_density_rms         0.131
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.123
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     328
_refine_ls_number_reflns         4496
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.123
_refine_ls_R_factor_all          0.0542
_refine_ls_R_factor_gt           0.0510
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0709P)²+3.9972P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1336
_refine_ls_wR_factor_ref         0.1365
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4146
_reflns_number_total             4496
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc06181j2.cif
_cod_data_source_block           210927ral_jmcq_157_100k
_cod_original_cell_volume        1145.65(4)
_cod_database_code               7129474
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         C42H32B2Br2F6N8O6RuS2
_chemical_oxdiff_usercomment     DCM/ACETONITRILE
_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   0.731
_shelx_estimated_absorpt_t_min   0.571
_reflns_odcompleteness_completeness 99.85
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 O4-H4B = O4-H4A
 0.84 with sigma of 0.001
3.a Aromatic/amide H refined with riding coordinates:
 C16(H16), C13(H13), C4(H4), C10(H10), C20(H20), C2(H2), C9(H9), C12(H12),
 C14(H14), C7(H7), C19(H19), C18(H18), C15(H15), C3(H3), C8(H8), C5(H5)
;
_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 1.892
_oxdiff_exptl_absorpt_empirical_full_min 0.675
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 0.500000 1.000000 1.000000 0.01816(14) Uani 1 2 d S . P . .
Br1 Br -0.10599(6) 0.80267(5) 0.44035(3) 0.03087(16) Uani 1 1 d . . . . .
S1 S 0.70553(15) 0.26559(15) 0.61365(11) 0.0403(3) Uani 1 1 d . . . . .
O2 O 0.8484(4) 0.2431(4) 0.6777(3) 0.0380(8) Uani 1 1 d . . . . .
C16 C 0.0167(5) 0.8412(5) 0.6442(3) 0.0231(8) Uani 1 1 d . . . . .
H16 H 0.114254 0.833500 0.632407 0.028 Uiso 1 1 calc R U . . .
C13 C 0.0187(5) 0.7147(5) 1.0118(3) 0.0278(9) Uani 1 1 d . . . . .
H13 H -0.069792 0.647214 1.012506 0.033 Uiso 1 1 calc R U . . .
C4 C 0.5411(5) 0.6426(5) 0.7839(3) 0.0238(8) Uani 1 1 d . . . . .
H4 H 0.625253 0.594643 0.777660 0.029 Uiso 1 1 calc R U . . .
C6 C 0.2428(5) 1.0703(5) 0.8480(3) 0.0205(8) Uani 1 1 d . . . . .
C10 C 0.4516(5) 1.2753(5) 0.9357(3) 0.0233(8) Uani 1 1 d . . . . .
H10 H 0.553870 1.314983 0.984359 0.028 Uiso 1 1 calc R U . . .
F2 F 0.8360(5) 0.5448(4) 0.6802(3) 0.0617(10) Uani 1 1 d . . . . .
C20 C -0.1238(5) 0.8799(5) 0.7527(3) 0.0253(9) Uani 1 1 d . . . . .
H20 H -0.125565 0.898153 0.817875 0.030 Uiso 1 1 calc R U . . .
C2 C 0.2703(5) 0.6690(5) 0.7269(3) 0.0236(8) Uani 1 1 d . . . . .
H2 H 0.164508 0.635278 0.681415 0.028 Uiso 1 1 calc R U . . .
N3 N 0.2809(4) 0.9028(4) 1.0073(2) 0.0202(7) Uani 1 1 d . . . . .
N4 N 0.0133(4) 0.8598(4) 0.7367(3) 0.0219(7) Uani 1 1 d . . . . .
C9 C 0.3749(5) 1.3673(5) 0.8857(3) 0.0256(9) Uani 1 1 d . . . . .
H9 H 0.424279 1.468056 0.898436 0.031 Uiso 1 1 calc R U . . .
C12 C 0.0229(5) 0.7474(5) 0.9248(3) 0.0247(9) Uani 1 1 d . . . . .
H12 H -0.063530 0.701368 0.865846 0.030 Uiso 1 1 calc R U . . .
C1 C 0.3045(5) 0.7955(4) 0.8029(3) 0.0203(8) Uani 1 1 d . . . . .
C14 C 0.1453(5) 0.7817(5) 1.0974(3) 0.0268(9) Uani 1 1 d . . . . .
H14 H 0.143247 0.765202 1.158381 0.032 Uiso 1 1 calc R U . . .
C11 C 0.1523(5) 0.8472(4) 0.9226(3) 0.0205(8) Uani 1 1 d . . . . .
N1 N 0.4545(4) 0.8390(4) 0.8717(2) 0.0200(7) Uani 1 1 d . . . . .
C7 C 0.1595(5) 1.1616(5) 0.7980(3) 0.0248(9) Uani 1 1 d . . . . .
H7 H 0.056377 1.120957 0.750331 0.030 Uiso 1 1 calc R U . . .
C19 C -0.2614(5) 0.8749(5) 0.6777(3) 0.0271(9) Uani 1 1 d . . . . .
H19 H -0.356081 0.888734 0.691645 0.033 Uiso 1 1 calc R U . . .
C21 C 0.7668(7) 0.4441(6) 0.5930(4) 0.0429(12) Uani 1 1 d . . . . .
C18 C -0.2619(5) 0.8499(5) 0.5822(3) 0.0277(9) Uani 1 1 d . . . . .
H18 H -0.355998 0.844344 0.529306 0.033 Uiso 1 1 calc R U . . .
N2 N 0.3872(4) 1.1311(4) 0.9183(2) 0.0217(7) Uani 1 1 d . . . . .
O1 O 0.5815(5) 0.2899(5) 0.6543(4) 0.0543(11) Uani 1 1 d . . . . .
C15 C 0.2745(5) 0.8732(5) 1.0918(3) 0.0224(8) Uani 1 1 d . . . . .
H15 H 0.363009 0.917232 1.149991 0.027 Uiso 1 1 calc R U . . .
F1 F 0.8740(4) 0.4432(4) 0.5458(3) 0.0514(8) Uani 1 1 d . . . . .
F3 F 0.6456(5) 0.4896(5) 0.5388(4) 0.0741(13) Uani 1 1 d . . . . .
O4 O 0.4160(5) 0.0097(5) 0.6766(3) 0.0481(10) Uani 1 1 d D . . . .
H4A H 0.393(9) -0.038(6) 0.6183(16) 0.072 Uiso 1 1 d D U . . .
H4B H 0.454(7) 0.095(3) 0.675(4) 0.072 Uiso 1 1 d D U . . .
C17 C -0.1192(5) 0.8331(5) 0.5668(3) 0.0251(9) Uani 1 1 d . . . . .
C3 C 0.3874(5) 0.5914(5) 0.7164(3) 0.0247(9) Uani 1 1 d . . . . .
H3 H 0.362982 0.505625 0.664456 0.030 Uiso 1 1 calc R U . . .
C8 C 0.2243(5) 1.3099(5) 0.8165(3) 0.0256(9) Uani 1 1 d . . . . .
H8 H 0.166587 1.371228 0.782416 0.031 Uiso 1 1 calc R U . . .
C5 C 0.5690(5) 0.7644(5) 0.8601(3) 0.0220(8) Uani 1 1 d . . . . .
H5 H 0.673757 0.797685 0.906925 0.026 Uiso 1 1 calc R U . . .
O3 O 0.6492(6) 0.1700(5) 0.5156(4) 0.0680(14) Uani 1 1 d . . . . .
B1 B 0.1780(5) 0.8930(5) 0.8269(3) 0.0206(9) 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 0.0181 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'
B B 0.0090 0.0039 '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'
F F 0.0727 0.0534 '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'
Br Br -0.6763 1.2805 '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
1 6 -4 0.0365
-1 -6 3 0.0376
0 0 -9 0.0224
6 0 -3 0.0230
-6 0 3 0.0365
4 2 2 0.0335
-4 -2 -2 0.0377
2 -4 7 0.0341
1 1 8 0.0253
0 -2 9 0.0294
3 2 -9 0.0235
-2 1 9 0.0335
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
N3 Ru1 N3 180.0 2_677 . ?
N1 Ru1 N3 88.43(13) 2_677 2_677 ?
N1 Ru1 N3 91.57(13) . 2_677 ?
N1 Ru1 N3 88.43(13) . . ?
N1 Ru1 N3 91.57(13) 2_677 . ?
N1 Ru1 N1 180.0 2_677 . ?
N2 Ru1 N3 89.99(14) . 2_677 ?
N2 Ru1 N3 90.01(14) . . ?
N2 Ru1 N3 89.99(14) 2_677 . ?
N2 Ru1 N3 90.01(14) 2_677 2_677 ?
N2 Ru1 N1 90.67(13) 2_677 . ?
N2 Ru1 N1 89.33(13) . . ?
N2 Ru1 N1 89.33(13) 2_677 2_677 ?
N2 Ru1 N1 90.67(13) . 2_677 ?
N2 Ru1 N2 180.00(17) . 2_677 ?
O2 S1 C21 103.4(2) . . ?
O2 S1 O1 116.5(3) . . ?
O2 S1 O3 115.2(3) . . ?
O1 S1 C21 102.1(3) . . ?
O1 S1 O3 114.5(3) . . ?
O3 S1 C21 102.2(3) . . ?
N4 C16 H16 119.4 . . ?
N4 C16 C17 121.1(4) . . ?
C17 C16 H16 119.4 . . ?
C12 C13 H13 120.4 . . ?
C14 C13 H13 120.4 . . ?
C14 C13 C12 119.1(4) . . ?
C3 C4 H4 120.7 . . ?
C5 C4 H4 120.7 . . ?
C5 C4 C3 118.6(4) . . ?
C7 C6 B1 124.1(4) . . ?
N2 C6 C7 118.6(4) . . ?
N2 C6 B1 117.3(4) . . ?
C9 C10 H10 118.7 . . ?
N2 C10 H10 118.7 . . ?
N2 C10 C9 122.6(4) . . ?
N4 C20 H20 118.9 . . ?
N4 C20 C19 122.2(4) . . ?
C19 C20 H20 118.9 . . ?
C1 C2 H2 119.3 . . ?
C3 C2 H2 119.3 . . ?
C3 C2 C1 121.5(4) . . ?
C11 N3 Ru1 119.3(3) . . ?
C15 N3 Ru1 119.4(3) . . ?
C15 N3 C11 120.3(3) . . ?
C16 N4 B1 119.7(3) . . ?
C20 N4 C16 118.4(4) . . ?
C20 N4 B1 120.5(3) . . ?
C10 C9 H9 120.7 . . ?
C10 C9 C8 118.5(4) . . ?
C8 C9 H9 120.7 . . ?
C13 C12 H12 119.4 . . ?
C13 C12 C11 121.2(4) . . ?
C11 C12 H12 119.4 . . ?
C2 C1 B1 126.8(4) . . ?
N1 C1 C2 119.1(4) . . ?
N1 C1 B1 113.8(3) . . ?
C13 C14 H14 120.9 . . ?
C15 C14 C13 118.2(4) . . ?
C15 C14 H14 120.9 . . ?
N3 C11 C12 117.9(4) . . ?
N3 C11 B1 114.5(3) . . ?
C12 C11 B1 127.2(4) . . ?
C1 N1 Ru1 120.7(3) . . ?
C5 N1 Ru1 119.9(3) . . ?
C5 N1 C1 119.0(3) . . ?
C6 C7 H7 119.4 . . ?
C8 C7 C6 121.2(4) . . ?
C8 C7 H7 119.4 . . ?
C20 C19 H19 119.9 . . ?
C20 C19 C18 120.1(4) . . ?
C18 C19 H19 119.9 . . ?
F2 C21 S1 109.3(4) . . ?
F1 C21 S1 112.5(4) . . ?
F1 C21 F2 107.5(5) . . ?
F3 C21 S1 112.6(4) . . ?
F3 C21 F2 109.0(5) . . ?
F3 C21 F1 105.8(5) . . ?
C19 C18 H18 121.4 . . ?
C19 C18 C17 117.2(4) . . ?
C17 C18 H18 121.4 . . ?
C6 N2 Ru1 118.4(3) . . ?
C10 N2 Ru1 121.3(3) . . ?
C10 N2 C6 120.3(4) . . ?
N3 C15 C14 122.9(4) . . ?
N3 C15 H15 118.5 . . ?
C14 C15 H15 118.5 . . ?
H4A O4 H4B 102(6) . . ?
C16 C17 Br1 118.6(3) . . ?
C16 C17 C18 120.8(4) . . ?
C18 C17 Br1 120.6(3) . . ?
C4 C3 C2 118.3(4) . . ?
C4 C3 H3 120.9 . . ?
C2 C3 H3 120.9 . . ?
C9 C8 H8 120.6 . . ?
C7 C8 C9 118.7(4) . . ?
C7 C8 H8 120.6 . . ?
C4 C5 H5 118.3 . . ?
N1 C5 C4 123.3(4) . . ?
N1 C5 H5 118.3 . . ?
C6 B1 C1 113.5(3) . . ?
N4 B1 C6 103.3(3) . . ?
N4 B1 C1 112.8(3) . . ?
N4 B1 C11 112.6(3) . . ?
C11 B1 C6 112.0(3) . . ?
C11 B1 C1 103.0(3) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 N3 2.090(3) 2_677 ?
Ru1 N3 2.090(3) . ?
Ru1 N1 2.077(3) . ?
Ru1 N1 2.077(3) 2_677 ?
Ru1 N2 2.057(4) . ?
Ru1 N2 2.057(4) 2_677 ?
Br1 C17 1.876(4) . ?
S1 O2 1.418(4) . ?
S1 C21 1.815(6) . ?
S1 O1 1.435(4) . ?
S1 O3 1.448(5) . ?
C16 H16 0.9500 . ?
C16 N4 1.353(5) . ?
C16 C17 1.381(6) . ?
C13 H13 0.9500 . ?
C13 C12 1.390(6) . ?
C13 C14 1.384(7) . ?
C4 H4 0.9500 . ?
C4 C3 1.389(6) . ?
C4 C5 1.379(6) . ?
C6 C7 1.398(6) . ?
C6 N2 1.356(5) . ?
C6 B1 1.632(6) . ?
C10 H10 0.9500 . ?
C10 C9 1.376(6) . ?
C10 N2 1.346(6) . ?
F2 C21 1.353(7) . ?
C20 H20 0.9500 . ?
C20 N4 1.349(5) . ?
C20 C19 1.377(6) . ?
C2 H2 0.9500 . ?
C2 C1 1.397(6) . ?
C2 C3 1.389(6) . ?
N3 C11 1.372(5) . ?
N3 C15 1.347(5) . ?
N4 B1 1.608(6) . ?
C9 H9 0.9500 . ?
C9 C8 1.383(6) . ?
C12 H12 0.9500 . ?
C12 C11 1.402(6) . ?
C1 N1 1.369(5) . ?
C1 B1 1.632(6) . ?
C14 H14 0.9500 . ?
C14 C15 1.378(6) . ?
C11 B1 1.627(6) . ?
N1 C5 1.355(5) . ?
C7 H7 0.9500 . ?
C7 C8 1.381(6) . ?
C19 H19 0.9500 . ?
C19 C18 1.384(6) . ?
C21 F1 1.344(6) . ?
C21 F3 1.324(6) . ?
C18 H18 0.9500 . ?
C18 C17 1.387(6) . ?
C15 H15 0.9500 . ?
O4 H4A 0.8400(11) . ?
O4 H4B 0.8400(11) . ?
C3 H3 0.9500 . ?
C8 H8 0.9500 . ?
C5 H5 0.9500 . ?
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
0.6127 5.8706 -4.0707 -0.0419 0.2420 -0.9694
-0.6091 -5.9485 3.1446 0.0222 -0.1375 0.9902
0.1054 -0.0055 -8.9162 -0.1835 0.9802 0.0739
5.7466 0.0354 -2.8478 -0.9517 -0.1769 -0.2511
-5.7356 -0.1111 2.8633 0.9485 0.1763 0.2631
4.1460 2.1198 1.6911 -0.5700 -0.5992 -0.5621
-4.1738 -2.0409 -1.7389 0.5752 0.6048 0.5508
2.1106 -3.8523 6.7546 -0.2892 -0.8269 0.4823
0.6269 1.2355 7.7824 0.0750 -0.9501 -0.3029
0.2368 -2.3859 8.9422 0.0774 -0.9484 0.3074
2.5617 1.6189 -9.4227 -0.5413 0.7827 -0.3072
-2.4402 0.5994 9.1450 0.5663 -0.8217 -0.0649
