# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_hadi0809
_database_code_depnum_ccdc_archive 'CCDC 2108989'
loop_
_audit_author_name
_audit_author_address
'Olivier '
;University of Zurich
Switzerland
;
_audit_update_record             
;
2021-09-10 deposited with the CCDC.	2022-04-14 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT605_hadi0809            
;
RESPONSE: A solvent mask was used in Olex2 to take into account 
the residual electron density attributed to disordered solvent 
molecules of ethanol. Despite they are not present in the final 
model, the formula moiety and the formula sum include the atoms 
of those molecules (two solvent molecules per cell) leading to 
many alerts in the checkCIF report.
;

_audit_creation_date             2021-09-09
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;

_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'2(C27 H19 Br Cl N4 O2 Ru), 2(B F4), H2 O, 2(C2 H6 O)'
_chemical_formula_sum            'C58 H52 B2 Br2 Cl2 F8 N8 O7 Ru2'
_chemical_formula_weight         1579.55
_chemical_melting_point          ?

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'
Br Br -0.6763 1.2805 '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'
F F 0.0727 0.0534 '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'
Ru Ru 0.0552 3.2960 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.7796(7)
_cell_length_b                   12.0345(7)
_cell_length_c                   12.9612(8)
_cell_angle_alpha                63.333(6)
_cell_angle_beta                 70.416(6)
_cell_angle_gamma                76.745(5)
_cell_volume                     1540.17(19)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    6157
_cell_measurement_temperature    160(1)
_cell_measurement_theta_max      75.3530
_cell_measurement_theta_min      3.9460
_shelx_estimated_absorpt_T_max   0.933
_shelx_estimated_absorpt_T_min   0.767
_exptl_absorpt_coefficient_mu    7.006
_exptl_absorpt_correction_T_max  0.936
_exptl_absorpt_correction_T_min  0.824
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.113a (Rigaku Oxford Diffraction, 2021)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.703
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             786
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 1 1 0.0074
-1 -1 -1 0.0034
-1 0 -5 0.0162
1 -5 3 0.0085
0 1 1 0.0113
5 -2 0 0.0175
-2 -5 0 0.0034

_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01

_diffrn_reflns_av_R_equivalents  0.0855
_diffrn_reflns_av_unetI/netI     0.0725
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            25964
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.504
_diffrn_reflns_theta_min         3.960
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      160(1)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -80.00  25.00   0.50    4.80    --  -51.54  95.00 119.00  210
  2  ω    -10.00  83.00   0.50    4.80    --   51.54 -95.00   9.00  186
  3  ω    -80.00  -9.00   0.50   19.20    --  -86.25  95.00 119.00  142
  4  ω   -163.00 -83.00   0.50   19.20    --  -86.25 -95.00   9.00  160
  5  ω    104.00 178.00   0.50   19.20    --  107.75  95.00 119.00  148
  6  ω     31.00 106.00   0.50   19.20    --  107.75 -95.00   9.00  150
  7  ω    -87.00 -12.00   0.50    4.80    --  -51.54 125.00 -90.00  150
  8  ω   -125.00 -29.00   0.50    4.80    --  -51.54 -77.00 120.00  192
  9  ω   -124.00 -37.00   0.50    4.80    --  -51.54 -57.00-180.00  174
 10  ω    -64.00  28.00   0.50    4.80    --  -51.54  19.00 -60.00  184
 11  ω     37.00 124.00   0.50    4.80    --   51.54  57.00 -30.00  174
 12  ω   -166.00-103.00   0.50   19.20    --  -86.25 -15.00-150.00  126
 13  ω   -157.00 -68.00   0.50   19.20    --  -86.25 -69.00 142.74  178
 14  ω     85.00 143.00   0.50   19.20    --  107.75  77.00 -90.00  116
 15  ω     75.00 109.00   0.50   19.20    --  107.75-111.00-120.00   68
 16  ω     98.00 127.00   0.50   19.20    --  107.75 -77.00  90.00   58
 17  ω    108.00 167.00   0.50   19.20    --  107.75  45.00-120.00  118
 18  ω     68.00 106.00   0.50   19.20    --  107.75 -94.00-120.00   76
 19  ω     72.00 109.00   0.50   19.20    --  107.75-111.00-180.00   74
 20  ω     55.00 119.00   0.50   19.20    --  107.75 -15.00 -30.00  128
 21  ω     38.00  69.00   0.50   19.20    --  107.75-111.00-120.00   62
 22  ω     38.00  78.00   0.50   19.20    --  107.75 -45.00  60.00   80
 23  ω     47.00 106.00   0.50   19.20    --  107.75 -94.00  60.00  118
 24  ω     36.00  65.00   0.50   19.20    --  107.75 -77.00  90.00   58
 25  ω     95.00 120.00   0.50   19.20    --  107.75 -45.00  60.00   50
 26  ω     31.00 105.00   0.50   19.20    --  107.75 -94.00  30.00  148
 27  ω     75.00 106.00   0.50   19.20    --  107.75 -94.00 -90.00   62
 28  ω    104.00 133.00   0.50   19.20    --  107.75 111.00 -60.00   58
 29  ω    136.00 177.00   0.50   19.20    --  107.75 111.00 -60.00   82
 30  ω     31.00  72.00   0.50   19.20    --  107.75 -94.00 -90.00   82
 31  ω     50.00  83.00   0.50   19.20    --  107.75-111.00  90.00   66
 32  ω     32.00 108.00   0.50   19.20    --  107.75-111.00   0.00  152
 33  ω     31.00  70.00   0.50   19.20    --  107.75-111.00-180.00   78
 34  ω    104.00 175.00   0.50   19.20    --  107.75 111.00-120.00  142
 35  ω     97.00 145.00   0.50   19.20    --  107.75  61.00 -60.00   96
 36  ω     95.00 178.00   0.50   19.20    --  107.75  30.00  30.00  166
 37  ω     94.00 154.00   0.50   19.20    --  107.75  61.00-180.00  120
 38  ω     93.00 138.00   0.50   19.20    --  107.75 178.00  30.00   90
 39  ω     65.00 114.00   0.50   19.20    --  107.75 -45.00 150.00   98
 40  ω     55.00  82.00   0.50   19.20    --  107.75 -94.00 -60.00   54
 41  ω     60.00 106.00   0.50   19.20    --  107.75 -94.00  90.00   92
 42  ω     33.00  34.00   0.50   19.20    --  107.75 -45.00 150.00    2
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, Pilatus 200K'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1077176000
_diffrn_orient_matrix_UB_12      -0.0481240000
_diffrn_orient_matrix_UB_13      0.0559119000
_diffrn_orient_matrix_UB_21      -0.0796923000
_diffrn_orient_matrix_UB_22      -0.0903641000
_diffrn_orient_matrix_UB_23      0.1157011000
_diffrn_orient_matrix_UB_31      0.0385416000
_diffrn_orient_matrix_UB_32      -0.1010952000
_diffrn_orient_matrix_UB_33      -0.0503642000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4042
_reflns_number_total             6270

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015b)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015a)'
_refine_diff_density_max         0.970
_refine_diff_density_min         -0.928
_refine_diff_density_rms         0.109
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     416
_refine_ls_number_reflns         6270
_refine_ls_number_restraints     195
_refine_ls_R_factor_all          0.0960
_refine_ls_R_factor_gt           0.0583
_refine_ls_restrained_S_all      1.054
_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)+(0.0851P)²+0.7578P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1430
_refine_ls_wR_factor_ref         0.1635
_refine_special_details          ?
_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
 F1B-F2B
 2.41 with sigma of 0.01
 F1B-F3B
 2.41 with sigma of 0.01
 F4B-F3B
 2.41 with sigma of 0.01
 F1B-F4B
 2.41 with sigma of 0.01
 F3B-F2B
 2.41 with sigma of 0.01
 F4B-F2B
 2.41 with sigma of 0.01
 F3A-F1A
 2.41 with sigma of 0.01
 F2A-F4A
 2.41 with sigma of 0.01
 F1A-F2A
 2.41 with sigma of 0.01
 F3A-F2A
 2.41 with sigma of 0.01
 F4A-F1A
 2.41 with sigma of 0.01
 F3A-F4A
 2.41 with sigma of 0.01
 F3B-B1 \\sim F4A-B1 \\sim F4B-B1 \\sim F2A-B1 \\sim F2B-B1 \\sim F3A-B1 \\sim
F1B-B1
 with sigma of 0.005
3. Uiso/Uaniso restraints and constraints
F1A \\sim F1B \\sim F2A \\sim F2B \\sim F3A \\sim F3B \\sim F4A: within 3A with
sigma of 0.005 and sigma for terminal atoms of 0.01 within 3A
F1B \\sim F2A \\sim F2B \\sim F3A \\sim F3B \\sim F4A \\sim F4B: within 3A with
sigma of 0.005 and sigma for terminal atoms of 0.01 within 3A
4. Others
 Sof(F1B)=Sof(F2B)=Sof(F3B)=Sof(F4B)=1-FVAR(1)
 Sof(F1A)=Sof(F2A)=Sof(F3A)=Sof(F4A)=FVAR(1)
 Fixed Sof: O3(0.5) H3A(0.5) H3B(0.5)
 Fixed X: H3A(-0.1644) H3B(-0.202391)
 Fixed Y: H3A(-0.024571) H3B(0.100261)
 Fixed Z: H3A(0.935489) H3B(0.9058)
5.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C7(H7), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12), C13(H13), C14(H14), C17(H17), C18(H18), C19(H19), C20(H20), C23(H23),
  C25(H25), C27(H27)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Br1 Br 0.38127(6) 0.66378(6) 0.39166(8) 0.0567(2) Uani 1 1 d . . . . .
C1 C 0.4281(8) 0.1061(6) 0.6107(9) 0.066(2) Uani 1 1 d . . . . .
H1 H 0.494706 0.096948 0.547866 0.079 Uiso 1 1 calc R U . . .
C2 C 0.4410(10) 0.0552(8) 0.7226(10) 0.081(3) Uani 1 1 d . . . . .
H2 H 0.515738 0.010951 0.737431 0.097 Uiso 1 1 calc R U . . .
C3 C 0.3463(11) 0.0669(9) 0.8162(10) 0.086(3) Uani 1 1 d . . . . .
H3 H 0.355326 0.032436 0.895147 0.103 Uiso 1 1 calc R U . . .
C4 C 0.2373(9) 0.1305(8) 0.7916(9) 0.076(2) Uani 1 1 d . . . . .
H4 H 0.169626 0.138858 0.853951 0.091 Uiso 1 1 calc R U . . .
C5 C 0.2297(7) 0.1807(7) 0.6763(7) 0.0580(18) Uani 1 1 d . . . . .
C6 C 0.1173(7) 0.2480(6) 0.6400(8) 0.0568(18) Uani 1 1 d . . . . .
C7 C 0.0069(8) 0.2617(8) 0.7180(10) 0.078(3) Uani 1 1 d . . . . .
H7 H -0.000436 0.227687 0.801558 0.093 Uiso 1 1 calc R U . . .
C8 C -0.0927(7) 0.3243(8) 0.6756(11) 0.076(3) Uani 1 1 d . . . . .
H8 H -0.168963 0.332357 0.729303 0.092 Uiso 1 1 calc R U . . .
C9 C -0.0797(7) 0.3745(7) 0.5551(10) 0.070(2) Uani 1 1 d . . . . .
H9 H -0.146524 0.419648 0.523629 0.084 Uiso 1 1 calc R U . . .
C10 C 0.0313(6) 0.3589(6) 0.4798(8) 0.059(2) Uani 1 1 d . . . . .
H10 H 0.039539 0.393361 0.396096 0.071 Uiso 1 1 calc R U . . .
C11 C 0.2167(7) 0.0000(6) 0.5082(8) 0.061(2) Uani 1 1 d . . . . .
H11 H 0.243735 -0.019160 0.576133 0.074 Uiso 1 1 calc R U . . .
C12 C 0.1699(8) -0.0933(7) 0.5017(10) 0.077(3) Uani 1 1 d . . . . .
H12 H 0.164507 -0.174522 0.564646 0.093 Uiso 1 1 calc R U . . .
C13 C 0.1325(9) -0.0651(8) 0.4035(11) 0.088(3) Uani 1 1 d . . . . .
H13 H 0.101089 -0.126942 0.396848 0.106 Uiso 1 1 calc R U . . .
C14 C 0.1402(8) 0.0537(8) 0.3135(9) 0.074(2) Uani 1 1 d . . . . .
H14 H 0.114736 0.073710 0.244482 0.089 Uiso 1 1 calc R U . . .
C15 C 0.1852(6) 0.1439(7) 0.3240(8) 0.0573(18) Uani 1 1 d . . . . .
C16 C 0.1948(7) 0.2737(7) 0.2346(8) 0.0600(19) Uani 1 1 d . . . . .
C17 C 0.1529(8) 0.3240(9) 0.1340(8) 0.073(2) Uani 1 1 d . . . . .
H17 H 0.117902 0.272725 0.116688 0.088 Uiso 1 1 calc R U . . .
C18 C 0.1617(8) 0.4496(9) 0.0576(9) 0.076(2) Uani 1 1 d . . . . .
H18 H 0.131217 0.485724 -0.010966 0.092 Uiso 1 1 calc R U . . .
C19 C 0.2157(9) 0.5199(8) 0.0838(9) 0.079(2) Uani 1 1 d . . . . .
H19 H 0.223002 0.605996 0.033567 0.095 Uiso 1 1 calc R U . . .
C20 C 0.2593(7) 0.4638(7) 0.1845(8) 0.063(2) Uani 1 1 d . . . . .
H20 H 0.299571 0.512129 0.200278 0.076 Uiso 1 1 calc R U . . .
C21 C 0.4712(6) 0.4375(6) 0.3550(6) 0.0460(15) Uani 1 1 d . . . . .
C22 C 0.5052(6) 0.5474(6) 0.3483(6) 0.0479(15) Uani 1 1 d . . . . .
C23 C 0.6213(6) 0.5745(6) 0.3141(7) 0.0526(17) Uani 1 1 d . . . . .
H23 H 0.639122 0.646462 0.316024 0.063 Uiso 1 1 calc R U . . .
C24 C 0.7150(6) 0.4935(7) 0.2755(7) 0.0560(18) Uani 1 1 d . . . . .
C25 C 0.6898(6) 0.3917(7) 0.2711(7) 0.0532(17) Uani 1 1 d . . . . .
H25 H 0.753740 0.339601 0.242525 0.064 Uiso 1 1 calc R U . . .
C26 C 0.5672(6) 0.3620(6) 0.3094(6) 0.0476(15) Uani 1 1 d . . . . .
C27 C 0.5535(6) 0.2534(6) 0.2998(7) 0.0559(18) Uani 1 1 d . . . . .
H27 H 0.625779 0.214747 0.264053 0.067 Uiso 1 1 calc R U . . .
Cl1 Cl 0.86369(16) 0.5294(2) 0.2312(2) 0.0735(6) Uani 1 1 d . . . . .
N1 N 0.3233(5) 0.1700(5) 0.5845(6) 0.0523(14) Uani 1 1 d . . . . .
N2 N 0.1285(5) 0.2966(5) 0.5206(6) 0.0512(14) Uani 1 1 d . . . . .
N3 N 0.2242(5) 0.1158(5) 0.4208(6) 0.0527(14) Uani 1 1 d . . . . .
N4 N 0.2469(5) 0.3448(5) 0.2597(6) 0.0526(14) Uani 1 1 d . . . . .
O1 O 0.3576(4) 0.4165(4) 0.3968(4) 0.0486(11) Uani 1 1 d . . . . .
O2 O 0.4603(4) 0.2015(4) 0.3314(5) 0.0557(12) Uani 1 1 d . . . . .
Ru1 Ru 0.29264(4) 0.25804(4) 0.41869(5) 0.04654(18) Uani 1 1 d . . . . .
B1 B 0.0856(5) -0.1559(5) 0.8964(7) 0.073(3) Uani 1 1 d D . . . .
F1A F 0.1027(11) -0.2231(11) 0.8139(12) 0.139(3) Uani 0.531(6) 1 d D U P A 1
F1B F 0.0616(11) -0.2820(7) 0.9271(14) 0.121(3) Uani 0.469(6) 1 d D U P A 2
F2A F -0.0080(9) -0.2167(11) 1.0020(9) 0.142(3) Uani 0.531(6) 1 d D U P A 1
F2B F -0.0285(8) -0.0808(12) 0.9163(14) 0.147(3) Uani 0.469(6) 1 d D U P A 2
F3A F 0.0434(10) -0.0283(6) 0.8286(11) 0.124(3) Uani 0.531(6) 1 d D U P A 1
F3B F 0.1556(11) -0.1056(12) 0.7722(8) 0.136(3) Uani 0.469(6) 1 d D U P A 2
F4A F 0.2029(8) -0.1685(11) 0.9147(13) 0.124(3) Uani 0.531(6) 1 d D U P A 1
F4B F 0.1515(12) -0.1624(12) 0.9765(11) 0.123(3) Uani 0.469(6) 1 d D U P A 2
O3 O -0.2161(14) 0.0340(17) 0.9029(15) 0.129(6) Uani 0.5 1 d . . P . .
H3A H -0.164400 -0.024571 0.935489 0.193 Uiso 0.5 1 d . U P . .
H3B H -0.202391 0.100261 0.905800 0.193 Uiso 0.5 1 d . U P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Br1 C22 1.905(6) . ?
C1 H1 0.9500 . ?
C1 C2 1.345(13) . ?
C1 N1 1.358(9) . ?
C2 H2 0.9500 . ?
C2 C3 1.381(15) . ?
C3 H3 0.9500 . ?
C3 C4 1.393(14) . ?
C4 H4 0.9500 . ?
C4 C5 1.365(12) . ?
C5 C6 1.487(11) . ?
C5 N1 1.357(10) . ?
C6 C7 1.383(11) . ?
C6 N2 1.357(10) . ?
C7 H7 0.9500 . ?
C7 C8 1.379(13) . ?
C8 H8 0.9500 . ?
C8 C9 1.365(13) . ?
C9 H9 0.9500 . ?
C9 C10 1.376(11) . ?
C10 H10 0.9500 . ?
C10 N2 1.345(9) . ?
C11 H11 0.9500 . ?
C11 C12 1.405(10) . ?
C11 N3 1.343(9) . ?
C12 H12 0.9500 . ?
C12 C13 1.360(14) . ?
C13 H13 0.9500 . ?
C13 C14 1.380(13) . ?
C14 H14 0.9500 . ?
C14 C15 1.386(9) . ?
C15 C16 1.470(11) . ?
C15 N3 1.354(10) . ?
C16 C17 1.378(12) . ?
C16 N4 1.356(9) . ?
C17 H17 0.9500 . ?
C17 C18 1.391(12) . ?
C18 H18 0.9500 . ?
C18 C19 1.374(12) . ?
C19 H19 0.9500 . ?
C19 C20 1.386(12) . ?
C20 H20 0.9500 . ?
C20 N4 1.331(9) . ?
C21 C22 1.425(8) . ?
C21 C26 1.421(9) . ?
C21 O1 1.302(7) . ?
C22 C23 1.357(9) . ?
C23 H23 0.9500 . ?
C23 C24 1.412(10) . ?
C24 C25 1.354(9) . ?
C24 Cl1 1.742(7) . ?
C25 H25 0.9500 . ?
C25 C26 1.434(9) . ?
C26 C27 1.416(9) . ?
C27 H27 0.9500 . ?
C27 O2 1.244(8) . ?
N1 Ru1 2.042(6) . ?
N2 Ru1 2.031(6) . ?
N3 Ru1 2.040(5) . ?
N4 Ru1 2.045(6) . ?
O1 Ru1 2.083(4) . ?
O2 Ru1 2.054(5) . ?
B1 F1A 1.548(11) . ?
B1 F1B 1.457(4) . ?
B1 F2A 1.443(4) . ?
B1 F2B 1.452(4) . ?
B1 F3A 1.452(4) . ?
B1 F3B 1.450(4) . ?
B1 F4A 1.442(4) . ?
B1 F4B 1.459(4) . ?
O3 H3A 0.869(16) . ?
O3 H3B 0.87(2) . ?

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
C2 C1 H1 118.9 . . ?
C2 C1 N1 122.2(9) . . ?
N1 C1 H1 118.9 . . ?
C1 C2 H2 119.7 . . ?
C1 C2 C3 120.5(9) . . ?
C3 C2 H2 119.7 . . ?
C2 C3 H3 120.9 . . ?
C2 C3 C4 118.2(10) . . ?
C4 C3 H3 120.9 . . ?
C3 C4 H4 120.7 . . ?
C5 C4 C3 118.7(10) . . ?
C5 C4 H4 120.7 . . ?
C4 C5 C6 123.4(8) . . ?
N1 C5 C4 122.9(8) . . ?
N1 C5 C6 113.7(7) . . ?
C7 C6 C5 124.9(9) . . ?
N2 C6 C5 115.1(7) . . ?
N2 C6 C7 120.0(8) . . ?
C6 C7 H7 119.7 . . ?
C8 C7 C6 120.5(10) . . ?
C8 C7 H7 119.7 . . ?
C7 C8 H8 120.6 . . ?
C9 C8 C7 118.8(8) . . ?
C9 C8 H8 120.6 . . ?
C8 C9 H9 120.4 . . ?
C8 C9 C10 119.3(8) . . ?
C10 C9 H9 120.4 . . ?
C9 C10 H10 118.9 . . ?
N2 C10 C9 122.3(9) . . ?
N2 C10 H10 118.9 . . ?
C12 C11 H11 119.1 . . ?
N3 C11 H11 119.1 . . ?
N3 C11 C12 121.7(8) . . ?
C11 C12 H12 120.7 . . ?
C13 C12 C11 118.6(8) . . ?
C13 C12 H12 120.7 . . ?
C12 C13 H13 120.1 . . ?
C12 C13 C14 119.7(7) . . ?
C14 C13 H13 120.1 . . ?
C13 C14 H14 120.0 . . ?
C13 C14 C15 120.0(9) . . ?
C15 C14 H14 120.0 . . ?
C14 C15 C16 124.2(8) . . ?
N3 C15 C14 120.5(7) . . ?
N3 C15 C16 115.3(6) . . ?
C17 C16 C15 124.6(7) . . ?
N4 C16 C15 114.6(7) . . ?
N4 C16 C17 120.8(7) . . ?
C16 C17 H17 119.9 . . ?
C16 C17 C18 120.1(8) . . ?
C18 C17 H17 119.9 . . ?
C17 C18 H18 120.9 . . ?
C19 C18 C17 118.3(8) . . ?
C19 C18 H18 120.9 . . ?
C18 C19 H19 120.4 . . ?
C18 C19 C20 119.2(8) . . ?
C20 C19 H19 120.4 . . ?
C19 C20 H20 118.8 . . ?
N4 C20 C19 122.3(7) . . ?
N4 C20 H20 118.8 . . ?
C26 C21 C22 115.3(5) . . ?
O1 C21 C22 119.1(6) . . ?
O1 C21 C26 125.5(5) . . ?
C21 C22 Br1 118.7(5) . . ?
C23 C22 Br1 117.2(5) . . ?
C23 C22 C21 124.2(6) . . ?
C22 C23 H23 120.7 . . ?
C22 C23 C24 118.7(6) . . ?
C24 C23 H23 120.7 . . ?
C23 C24 Cl1 118.3(5) . . ?
C25 C24 C23 120.8(6) . . ?
C25 C24 Cl1 120.9(6) . . ?
C24 C25 H25 119.8 . . ?
C24 C25 C26 120.5(6) . . ?
C26 C25 H25 119.8 . . ?
C21 C26 C25 120.2(6) . . ?
C27 C26 C21 125.1(6) . . ?
C27 C26 C25 114.7(6) . . ?
C26 C27 H27 115.4 . . ?
O2 C27 C26 129.1(6) . . ?
O2 C27 H27 115.4 . . ?
C1 N1 Ru1 126.6(6) . . ?
C5 N1 C1 117.5(7) . . ?
C5 N1 Ru1 115.9(5) . . ?
C6 N2 Ru1 115.5(5) . . ?
C10 N2 C6 119.1(7) . . ?
C10 N2 Ru1 125.3(6) . . ?
C11 N3 C15 119.4(6) . . ?
C11 N3 Ru1 125.3(5) . . ?
C15 N3 Ru1 115.2(5) . . ?
C16 N4 Ru1 115.3(5) . . ?
C20 N4 C16 119.2(7) . . ?
C20 N4 Ru1 125.4(5) . . ?
C21 O1 Ru1 124.3(4) . . ?
C27 O2 Ru1 124.3(4) . . ?
N1 Ru1 N4 175.2(2) . . ?
N1 Ru1 O1 88.54(19) . . ?
N1 Ru1 O2 95.0(2) . . ?
N2 Ru1 N1 79.7(2) . . ?
N2 Ru1 N3 88.8(2) . . ?
N2 Ru1 N4 95.9(2) . . ?
N2 Ru1 O1 91.87(18) . . ?
N2 Ru1 O2 173.8(2) . . ?
N3 Ru1 N1 98.4(2) . . ?
N3 Ru1 N4 79.5(2) . . ?
N3 Ru1 O1 173.1(2) . . ?
N3 Ru1 O2 89.0(2) . . ?
N4 Ru1 O1 93.5(2) . . ?
N4 Ru1 O2 89.3(2) . . ?
O2 Ru1 O1 91.10(17) . . ?
F1B B1 F4B 108.4(5) . . ?
F2A B1 F1A 105.1(6) . . ?
F2A B1 F3A 111.1(6) . . ?
F2B B1 F1B 109.3(6) . . ?
F2B B1 F4B 107.9(6) . . ?
F3A B1 F1A 103.8(6) . . ?
F3B B1 F1B 108.0(6) . . ?
F3B B1 F2B 111.7(6) . . ?
F3B B1 F4B 111.6(6) . . ?
F4A B1 F1A 105.8(6) . . ?
F4A B1 F2A 115.8(6) . . ?
F4A B1 F3A 113.9(6) . . ?
H3A O3 H3B 105(2) . . ?

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
Br1 C22 C23 C24 -176.8(5) . . . . ?
C1 C2 C3 C4 1.1(13) . . . . ?
C2 C1 N1 C5 -0.4(10) . . . . ?
C2 C1 N1 Ru1 177.3(5) . . . . ?
C2 C3 C4 C5 -1.4(12) . . . . ?
C3 C4 C5 C6 178.6(7) . . . . ?
C3 C4 C5 N1 0.8(11) . . . . ?
C4 C5 C6 C7 -3.8(11) . . . . ?
C4 C5 C6 N2 176.9(6) . . . . ?
C4 C5 N1 C1 0.1(10) . . . . ?
C4 C5 N1 Ru1 -177.9(5) . . . . ?
C5 C6 C7 C8 -179.0(6) . . . . ?
C5 C6 N2 C10 179.9(5) . . . . ?
C5 C6 N2 Ru1 3.6(6) . . . . ?
C6 C5 N1 C1 -177.9(5) . . . . ?
C6 C5 N1 Ru1 4.2(7) . . . . ?
C6 C7 C8 C9 -1.2(11) . . . . ?
C7 C6 N2 C10 0.6(9) . . . . ?
C7 C6 N2 Ru1 -175.7(5) . . . . ?
C7 C8 C9 C10 1.4(11) . . . . ?
C8 C9 C10 N2 -0.6(10) . . . . ?
C9 C10 N2 C6 -0.4(9) . . . . ?
C9 C10 N2 Ru1 175.5(5) . . . . ?
C11 C12 C13 C14 -0.5(14) . . . . ?
C12 C11 N3 C15 0.3(11) . . . . ?
C12 C11 N3 Ru1 -179.0(6) . . . . ?
C12 C13 C14 C15 -0.5(14) . . . . ?
C13 C14 C15 C16 -178.6(8) . . . . ?
C13 C14 C15 N3 1.4(13) . . . . ?
C14 C15 C16 C17 4.7(13) . . . . ?
C14 C15 C16 N4 -176.9(7) . . . . ?
C14 C15 N3 C11 -1.3(11) . . . . ?
C14 C15 N3 Ru1 178.0(6) . . . . ?
C15 C16 C17 C18 177.2(8) . . . . ?
C15 C16 N4 C20 -179.8(7) . . . . ?
C15 C16 N4 Ru1 -2.7(8) . . . . ?
C16 C15 N3 C11 178.7(6) . . . . ?
C16 C15 N3 Ru1 -1.9(8) . . . . ?
C16 C17 C18 C19 1.7(14) . . . . ?
C17 C16 N4 C20 -1.3(11) . . . . ?
C17 C16 N4 Ru1 175.8(6) . . . . ?
C17 C18 C19 C20 0.1(14) . . . . ?
C18 C19 C20 N4 -2.6(14) . . . . ?
C19 C20 N4 C16 3.2(12) . . . . ?
C19 C20 N4 Ru1 -173.6(7) . . . . ?
C21 C22 C23 C24 4.0(11) . . . . ?
C21 C26 C27 O2 -2.7(13) . . . . ?
C22 C21 C26 C25 5.8(10) . . . . ?
C22 C21 C26 C27 -175.7(7) . . . . ?
C22 C21 O1 Ru1 -177.7(5) . . . . ?
C22 C23 C24 C25 0.9(11) . . . . ?
C22 C23 C24 Cl1 179.8(6) . . . . ?
C23 C24 C25 C26 -2.0(11) . . . . ?
C24 C25 C26 C21 -1.5(11) . . . . ?
C24 C25 C26 C27 179.8(7) . . . . ?
C25 C26 C27 O2 175.9(8) . . . . ?
C26 C21 C22 Br1 173.6(5) . . . . ?
C26 C21 C22 C23 -7.2(10) . . . . ?
C26 C21 O1 Ru1 5.1(10) . . . . ?
C26 C27 O2 Ru1 -3.3(12) . . . . ?
Cl1 C24 C25 C26 179.1(6) . . . . ?
N1 C1 C2 C3 -0.2(12) . . . . ?
N1 C5 C6 C7 174.1(6) . . . . ?
N1 C5 C6 N2 -5.1(8) . . . . ?
N2 C6 C7 C8 0.2(10) . . . . ?
N3 C11 C12 C13 0.6(13) . . . . ?
N3 C15 C16 C17 -175.4(7) . . . . ?
N3 C15 C16 N4 3.1(9) . . . . ?
N4 C16 C17 C18 -1.1(13) . . . . ?
O1 C21 C22 Br1 -3.9(9) . . . . ?
O1 C21 C22 C23 175.3(7) . . . . ?
O1 C21 C26 C25 -177.0(7) . . . . ?
O1 C21 C26 C27 1.6(12) . . . . ?

_smtbx_masks_special_details     ?
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 0.500 -0.156 0.000 212.4 52.2 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 2150468'
loop_
_audit_author_name
_audit_author_address
'Hadi Amiri Rudbari'
;University of Isfahan
Iran
;
_audit_update_record             
;
2022-02-07 deposited with the CCDC.	2022-04-14 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT041_shelx               
;
PROBLEM: Calc. and Reported SumFormula    Strings  Differ     Please Check 
RESPONSE: because we are not able to put hydrogen atoms 
for disordered water molecule.
;

# end Validation Reply Form

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C54 H42 B2 Br2 F8 N8 O5 Ru2'
_chemical_formula_weight         1418.53

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'
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.508(2)
_cell_length_b                   12.625(3)
_cell_length_c                   13.078(3)
_cell_angle_alpha                108.15(3)
_cell_angle_beta                 107.82(3)
_cell_angle_gamma                94.36(3)
_cell_volume                     1541.0(8)
_cell_formula_units_Z            1
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    28927
_cell_measurement_theta_min      2.6
_cell_measurement_theta_max      29.3

_exptl_crystal_description       Cubic
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.529
_exptl_crystal_F_000             702
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.20
_exptl_absorpt_coefficient_mu    1.861
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2889
_exptl_absorpt_correction_T_max  0.4225
_exptl_absorpt_process_details   
;
[c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Stoe IPDS-II'
_diffrn_measurement_method       'rotation method'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            28927
_diffrn_reflns_av_unetI/netI     0.0485
_diffrn_reflns_av_R_equivalents  0.0584
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.655
_diffrn_reflns_theta_max         29.329
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8382
_reflns_number_gt                5594
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'X-AREA (Stoe & Cie, 2005)'
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2005)'
_computing_data_reduction        'X-AREA (Stoe & Cie, 2005)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1210P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8382
_refine_ls_number_parameters     379
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0836
_refine_ls_R_factor_gt           0.0555
_refine_ls_wR_factor_ref         0.1795
_refine_ls_wR_factor_gt          0.1611
_refine_ls_goodness_of_fit_ref   0.978
_refine_ls_restrained_S_all      0.978
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.85877(3) 0.18931(3) 0.22763(3) 0.05227(13) Uani 1 1 d . . . . .
Br1 Br 1.47035(7) -0.08586(7) 0.30438(6) 0.1044(3) Uani 1 1 d . . . . .
O2 O 0.8802(3) 0.0400(3) 0.1144(2) 0.0595(7) Uani 1 1 d . . . . .
O1 O 1.0647(3) 0.2238(3) 0.3207(3) 0.0651(8) Uani 1 1 d . . . . .
N1 N 0.8353(4) 0.1183(3) 0.3440(3) 0.0566(8) Uani 1 1 d . . . . .
N4 N 0.8774(4) 0.2663(3) 0.1154(3) 0.0612(8) Uani 1 1 d . . . . .
N2 N 0.8401(4) 0.3268(3) 0.3495(3) 0.0579(8) Uani 1 1 d . . . . .
N3 N 0.6590(4) 0.1725(3) 0.1321(3) 0.0567(8) Uani 1 1 d . . . . .
C5 C 0.8361(4) 0.1938(4) 0.4438(4) 0.0594(9) Uani 1 1 d . . . . .
C20 C 0.9961(6) 0.3045(4) 0.1073(5) 0.0752(13) Uani 1 1 d . . . . .
H20 H 1.077534 0.300077 0.158658 0.090 Uiso 1 1 calc R U . . .
C26 C 1.1146(4) 0.0456(4) 0.2192(4) 0.0563(9) Uani 1 1 d . . . . .
F4 F 0.8900(7) 0.7683(4) 0.1868(5) 0.153(2) Uani 1 1 d . . . . .
C6 C 0.8356(5) 0.3102(4) 0.4463(4) 0.0630(10) Uani 1 1 d . . . . .
C16 C 0.7596(5) 0.2736(4) 0.0408(4) 0.0638(10) Uani 1 1 d . . . . .
C27 C 0.9853(4) -0.0004(4) 0.1292(4) 0.0574(9) Uani 1 1 d . . . . .
H27 H 0.979283 -0.070185 0.074329 0.069 Uiso 1 1 calc R U . . .
C25 C 1.2141(5) -0.0239(4) 0.2178(4) 0.0644(10) Uani 1 1 d . . . . .
H25 H 1.193263 -0.094589 0.159901 0.077 Uiso 1 1 calc R U . . .
F2 F 0.9372(7) 0.6077(5) 0.2156(6) 0.168(2) Uani 1 1 d . . . . .
C15 C 0.6352(5) 0.2236(4) 0.0529(4) 0.0610(10) Uani 1 1 d . . . . .
C21 C 1.1477(4) 0.1547(4) 0.3083(4) 0.0586(9) Uani 1 1 d . . . . .
C11 C 0.5510(5) 0.1211(4) 0.1457(4) 0.0685(11) Uani 1 1 d . . . . .
H11 H 0.566732 0.084923 0.199191 0.082 Uiso 1 1 calc R U . . .
C7 C 0.8294(6) 0.3978(5) 0.5385(5) 0.0811(14) Uani 1 1 d . . . . .
H7 H 0.828102 0.385284 0.604684 0.097 Uiso 1 1 calc R U . . .
C3 C 0.8354(6) 0.0478(5) 0.5239(5) 0.0780(14) Uani 1 1 d . . . . .
H3 H 0.837326 0.024182 0.584917 0.094 Uiso 1 1 calc R U . . .
C14 C 0.5042(6) 0.2265(5) -0.0097(4) 0.0755(13) Uani 1 1 d . . . . .
H14 H 0.489463 0.263421 -0.062544 0.091 Uiso 1 1 calc R U . . .
C10 C 0.8377(5) 0.4305(4) 0.3438(4) 0.0698(11) Uani 1 1 d . . . . .
H10 H 0.841367 0.442233 0.277960 0.084 Uiso 1 1 calc R U . . .
F3 F 0.7465(8) 0.6049(7) 0.0950(6) 0.214(3) Uani 1 1 d . . . . .
C8 C 0.8250(7) 0.5050(5) 0.5308(5) 0.0874(16) Uani 1 1 d . . . . .
H8 H 0.818940 0.564710 0.591292 0.105 Uiso 1 1 calc R U . . .
C1 C 0.8314(5) 0.0090(4) 0.3338(4) 0.0624(10) Uani 1 1 d . . . . .
H1 H 0.829559 -0.043084 0.264749 0.075 Uiso 1 1 calc R U . . .
F1 F 0.7863(11) 0.6981(6) 0.2797(8) 0.231(4) Uani 1 1 d . . . . .
C2 C 0.8300(5) -0.0295(4) 0.4211(5) 0.0699(12) Uani 1 1 d . . . . .
H2 H 0.825585 -0.106178 0.410827 0.084 Uiso 1 1 calc R U . . .
C12 C 0.4195(5) 0.1201(5) 0.0839(5) 0.0811(14) Uani 1 1 d . . . . .
H12 H 0.347551 0.082826 0.094611 0.097 Uiso 1 1 calc R U . . .
C23 C 1.3768(5) 0.1181(5) 0.3853(5) 0.0784(14) Uani 1 1 d . . . . .
H23 H 1.464351 0.142427 0.439446 0.094 Uiso 1 1 calc R U . . .
C13 C 0.3948(6) 0.1744(6) 0.0063(5) 0.0878(16) Uani 1 1 d . . . . .
H13 H 0.306121 0.176269 -0.035079 0.105 Uiso 1 1 calc R U . . .
C19 C 1.0000(7) 0.3504(5) 0.0239(6) 0.0915(17) Uani 1 1 d . . . . .
H19 H 1.082572 0.373278 0.017432 0.110 Uiso 1 1 calc R U . . .
B1 B 0.8375(12) 0.6718(7) 0.1968(8) 0.112(3) Uani 1 1 d . . . . .
C17 C 0.7596(7) 0.3232(5) -0.0410(5) 0.0823(15) Uani 1 1 d . . . . .
H17 H 0.677811 0.330239 -0.089795 0.099 Uiso 1 1 calc R U . . .
C22 C 1.2826(5) 0.1876(4) 0.3888(5) 0.0745(13) Uani 1 1 d . . . . .
H22 H 1.308236 0.258984 0.446056 0.089 Uiso 1 1 calc R U . . .
C24 C 1.3405(5) 0.0121(5) 0.3010(5) 0.0724(12) Uani 1 1 d . . . . .
C9 C 0.8297(6) 0.5218(4) 0.4340(5) 0.0819(15) Uani 1 1 d . . . . .
H9 H 0.827645 0.593194 0.427917 0.098 Uiso 1 1 calc R U . . .
C4 C 0.8379(6) 0.1595(5) 0.5359(4) 0.0754(13) Uani 1 1 d . . . . .
H4 H 0.840847 0.212317 0.604870 0.090 Uiso 1 1 calc R U . . .
C18 C 0.8795(8) 0.3611(5) -0.0488(6) 0.0947(19) Uani 1 1 d . . . . .
H18 H 0.880212 0.394194 -0.103067 0.114 Uiso 1 1 calc R U . . .
O3 O 0.506(3) 0.415(5) 0.748(3) 0.26(2) Uani 0.25 1 d . . P . .
O3' O 0.575(3) 0.509(5) 0.710(4) 0.24(2) Uani 0.25 1 d . . P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 N2 2.027(4) . ?
Ru1 N4 2.042(4) . ?
Ru1 N3 2.043(3) . ?
Ru1 N1 2.056(3) . ?
Ru1 O1 2.066(3) . ?
Ru1 O2 2.080(3) . ?
Br1 C24 1.909(5) . ?
O2 C27 1.238(5) . ?
O1 C21 1.289(6) . ?
N1 C1 1.341(5) . ?
N1 C5 1.352(6) . ?
N4 C20 1.350(7) . ?
N4 C16 1.352(6) . ?
N2 C10 1.335(6) . ?
N2 C6 1.360(6) . ?
N3 C11 1.350(6) . ?
N3 C15 1.354(5) . ?
C5 C4 1.396(6) . ?
C5 C6 1.460(6) . ?
C20 C19 1.394(8) . ?
C20 H20 0.9300 . ?
C26 C25 1.416(6) . ?
C26 C27 1.430(6) . ?
C26 C21 1.433(6) . ?
F4 B1 1.359(10) . ?
C6 C7 1.382(7) . ?
C16 C17 1.398(7) . ?
C16 C15 1.481(7) . ?
C27 H27 0.9300 . ?
C25 C24 1.368(7) . ?
C25 H25 0.9300 . ?
F2 B1 1.381(12) . ?
C15 C14 1.379(7) . ?
C21 C22 1.419(6) . ?
C11 C12 1.368(7) . ?
C11 H11 0.9300 . ?
C7 C8 1.391(8) . ?
C7 H7 0.9300 . ?
C3 C4 1.367(8) . ?
C3 C2 1.374(8) . ?
C3 H3 0.9300 . ?
C14 C13 1.384(9) . ?
C14 H14 0.9300 . ?
C10 C9 1.398(7) . ?
C10 H10 0.9300 . ?
F3 B1 1.341(11) . ?
C8 C9 1.362(9) . ?
C8 H8 0.9300 . ?
C1 C2 1.377(6) . ?
C1 H1 0.9300 . ?
F1 B1 1.317(12) . ?
C2 H2 0.9300 . ?
C12 C13 1.366(8) . ?
C12 H12 0.9300 . ?
C23 C22 1.373(8) . ?
C23 C24 1.378(8) . ?
C23 H23 0.9300 . ?
C13 H13 0.9300 . ?
C19 C18 1.377(10) . ?
C19 H19 0.9300 . ?
C17 C18 1.359(9) . ?
C17 H17 0.9300 . ?
C22 H22 0.9300 . ?
C9 H9 0.9300 . ?
C4 H4 0.9300 . ?
C18 H18 0.9300 . ?
O3 O3' 1.63(7) . ?

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
N2 Ru1 N4 97.97(15) . . ?
N2 Ru1 N3 89.21(15) . . ?
N4 Ru1 N3 79.10(15) . . ?
N2 Ru1 N1 79.33(15) . . ?
N4 Ru1 N1 177.08(15) . . ?
N3 Ru1 N1 99.66(14) . . ?
N2 Ru1 O1 88.17(14) . . ?
N4 Ru1 O1 95.12(15) . . ?
N3 Ru1 O1 173.27(13) . . ?
N1 Ru1 O1 85.94(14) . . ?
N2 Ru1 O2 174.26(12) . . ?
N4 Ru1 O2 87.67(14) . . ?
N3 Ru1 O2 92.93(13) . . ?
N1 Ru1 O2 95.05(13) . . ?
O1 Ru1 O2 90.26(13) . . ?
C27 O2 Ru1 124.4(3) . . ?
C21 O1 Ru1 125.9(3) . . ?
C1 N1 C5 118.6(4) . . ?
C1 N1 Ru1 126.5(3) . . ?
C5 N1 Ru1 114.6(3) . . ?
C20 N4 C16 118.7(4) . . ?
C20 N4 Ru1 125.2(3) . . ?
C16 N4 Ru1 116.0(3) . . ?
C10 N2 C6 118.8(4) . . ?
C10 N2 Ru1 125.7(3) . . ?
C6 N2 Ru1 115.5(3) . . ?
C11 N3 C15 118.3(4) . . ?
C11 N3 Ru1 125.8(3) . . ?
C15 N3 Ru1 115.8(3) . . ?
N1 C5 C4 120.8(4) . . ?
N1 C5 C6 115.1(4) . . ?
C4 C5 C6 124.1(4) . . ?
N4 C20 C19 121.8(6) . . ?
N4 C20 H20 119.1 . . ?
C19 C20 H20 119.1 . . ?
C25 C26 C27 116.1(4) . . ?
C25 C26 C21 119.4(4) . . ?
C27 C26 C21 124.5(4) . . ?
N2 C6 C7 121.7(4) . . ?
N2 C6 C5 114.9(4) . . ?
C7 C6 C5 123.4(5) . . ?
N4 C16 C17 121.1(5) . . ?
N4 C16 C15 114.5(4) . . ?
C17 C16 C15 124.4(5) . . ?
O2 C27 C26 128.8(4) . . ?
O2 C27 H27 115.6 . . ?
C26 C27 H27 115.6 . . ?
C24 C25 C26 120.5(5) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 H25 119.8 . . ?
N3 C15 C14 121.0(5) . . ?
N3 C15 C16 114.4(4) . . ?
C14 C15 C16 124.6(4) . . ?
O1 C21 C22 118.3(4) . . ?
O1 C21 C26 125.1(4) . . ?
C22 C21 C26 116.7(4) . . ?
N3 C11 C12 122.6(5) . . ?
N3 C11 H11 118.7 . . ?
C12 C11 H11 118.7 . . ?
C6 C7 C8 118.9(5) . . ?
C6 C7 H7 120.6 . . ?
C8 C7 H7 120.6 . . ?
C4 C3 C2 119.6(5) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 H3 120.2 . . ?
C15 C14 C13 119.9(5) . . ?
C15 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
N2 C10 C9 122.0(5) . . ?
N2 C10 H10 119.0 . . ?
C9 C10 H10 119.0 . . ?
C9 C8 C7 119.5(5) . . ?
C9 C8 H8 120.2 . . ?
C7 C8 H8 120.2 . . ?
N1 C1 C2 122.8(5) . . ?
N1 C1 H1 118.6 . . ?
C2 C1 H1 118.6 . . ?
C3 C2 C1 118.6(5) . . ?
C3 C2 H2 120.7 . . ?
C1 C2 H2 120.7 . . ?
C13 C12 C11 119.4(5) . . ?
C13 C12 H12 120.3 . . ?
C11 C12 H12 120.3 . . ?
C22 C23 C24 119.5(4) . . ?
C22 C23 H23 120.3 . . ?
C24 C23 H23 120.3 . . ?
C12 C13 C14 118.8(5) . . ?
C12 C13 H13 120.6 . . ?
C14 C13 H13 120.6 . . ?
C18 C19 C20 118.8(6) . . ?
C18 C19 H19 120.6 . . ?
C20 C19 H19 120.6 . . ?
F1 B1 F3 113.3(11) . . ?
F1 B1 F4 109.6(8) . . ?
F3 B1 F4 109.2(8) . . ?
F1 B1 F2 112.1(8) . . ?
F3 B1 F2 102.8(8) . . ?
F4 B1 F2 109.6(10) . . ?
C18 C17 C16 119.7(6) . . ?
C18 C17 H17 120.1 . . ?
C16 C17 H17 120.1 . . ?
C23 C22 C21 122.5(5) . . ?
C23 C22 H22 118.7 . . ?
C21 C22 H22 118.7 . . ?
C25 C24 C23 121.4(5) . . ?
C25 C24 Br1 120.3(4) . . ?
C23 C24 Br1 118.3(4) . . ?
C8 C9 C10 119.2(5) . . ?
C8 C9 H9 120.4 . . ?
C10 C9 H9 120.4 . . ?
C3 C4 C5 119.6(5) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
C17 C18 C19 119.7(5) . . ?
C17 C18 H18 120.1 . . ?
C19 C18 H18 120.1 . . ?

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
C1 N1 C5 C4 2.3(6) . . . . ?
Ru1 N1 C5 C4 -172.1(4) . . . . ?
C1 N1 C5 C6 -178.0(4) . . . . ?
Ru1 N1 C5 C6 7.6(5) . . . . ?
C16 N4 C20 C19 -0.4(8) . . . . ?
Ru1 N4 C20 C19 176.3(4) . . . . ?
C10 N2 C6 C7 -0.4(7) . . . . ?
Ru1 N2 C6 C7 177.0(4) . . . . ?
C10 N2 C6 C5 178.9(4) . . . . ?
Ru1 N2 C6 C5 -3.8(5) . . . . ?
N1 C5 C6 N2 -2.6(6) . . . . ?
C4 C5 C6 N2 177.1(4) . . . . ?
N1 C5 C6 C7 176.6(5) . . . . ?
C4 C5 C6 C7 -3.7(8) . . . . ?
C20 N4 C16 C17 -2.2(7) . . . . ?
Ru1 N4 C16 C17 -179.2(4) . . . . ?
C20 N4 C16 C15 176.8(4) . . . . ?
Ru1 N4 C16 C15 -0.2(5) . . . . ?
Ru1 O2 C27 C26 -3.9(7) . . . . ?
C25 C26 C27 O2 175.9(4) . . . . ?
C21 C26 C27 O2 -3.7(7) . . . . ?
C27 C26 C25 C24 -179.3(4) . . . . ?
C21 C26 C25 C24 0.4(7) . . . . ?
C11 N3 C15 C14 2.1(7) . . . . ?
Ru1 N3 C15 C14 -174.4(4) . . . . ?
C11 N3 C15 C16 -177.6(4) . . . . ?
Ru1 N3 C15 C16 5.9(5) . . . . ?
N4 C16 C15 N3 -3.8(6) . . . . ?
C17 C16 C15 N3 175.2(4) . . . . ?
N4 C16 C15 C14 176.5(4) . . . . ?
C17 C16 C15 C14 -4.5(8) . . . . ?
Ru1 O1 C21 C22 -172.5(3) . . . . ?
Ru1 O1 C21 C26 7.1(6) . . . . ?
C25 C26 C21 O1 -177.7(4) . . . . ?
C27 C26 C21 O1 2.0(7) . . . . ?
C25 C26 C21 C22 2.0(6) . . . . ?
C27 C26 C21 C22 -178.4(4) . . . . ?
C15 N3 C11 C12 -0.9(7) . . . . ?
Ru1 N3 C11 C12 175.2(4) . . . . ?
N2 C6 C7 C8 1.2(8) . . . . ?
C5 C6 C7 C8 -177.9(5) . . . . ?
N3 C15 C14 C13 -1.5(8) . . . . ?
C16 C15 C14 C13 178.3(5) . . . . ?
C6 N2 C10 C9 -0.4(7) . . . . ?
Ru1 N2 C10 C9 -177.5(4) . . . . ?
C6 C7 C8 C9 -1.3(9) . . . . ?
C5 N1 C1 C2 -0.9(7) . . . . ?
Ru1 N1 C1 C2 172.8(3) . . . . ?
C4 C3 C2 C1 1.9(8) . . . . ?
N1 C1 C2 C3 -1.2(7) . . . . ?
N3 C11 C12 C13 -1.0(9) . . . . ?
C11 C12 C13 C14 1.7(9) . . . . ?
C15 C14 C13 C12 -0.5(9) . . . . ?
N4 C20 C19 C18 2.7(9) . . . . ?
N4 C16 C17 C18 2.4(8) . . . . ?
C15 C16 C17 C18 -176.4(5) . . . . ?
C24 C23 C22 C21 0.0(9) . . . . ?
O1 C21 C22 C23 177.5(5) . . . . ?
C26 C21 C22 C23 -2.2(8) . . . . ?
C26 C25 C24 C23 -2.7(8) . . . . ?
C26 C25 C24 Br1 176.0(4) . . . . ?
C22 C23 C24 C25 2.6(9) . . . . ?
C22 C23 C24 Br1 -176.2(4) . . . . ?
C7 C8 C9 C10 0.5(9) . . . . ?
N2 C10 C9 C8 0.4(9) . . . . ?
C2 C3 C4 C5 -0.5(8) . . . . ?
N1 C5 C4 C3 -1.7(7) . . . . ?
C6 C5 C4 C3 178.7(5) . . . . ?
C16 C17 C18 C19 0.0(10) . . . . ?
C20 C19 C18 C17 -2.5(10) . . . . ?

_refine_diff_density_max         1.091
_refine_diff_density_min         -1.065
_refine_diff_density_rms         0.114



