# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1947686'
_audit_update_record             
;
2019-08-17 deposited with the CCDC.	2019-11-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C29.50 H24 Br Cl F6 N6 P Ru'
_chemical_formula_weight         823.95

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'
Br Br -0.2901 2.4595 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'
Cl Cl 0.1484 0.1585 '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                   11.9319(3)
_cell_length_b                   12.0830(3)
_cell_length_c                   13.2689(3)
_cell_angle_alpha                109.5330(10)
_cell_angle_beta                 101.7030(10)
_cell_angle_gamma                102.4560(10)
_cell_volume                     1680.07(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9992
_cell_measurement_theta_min      2.74
_cell_measurement_theta_max      27.41

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.629
_exptl_crystal_F_000             816
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.321
_exptl_crystal_size_mid          0.197
_exptl_crystal_size_min          0.114
_exptl_absorpt_coefficient_mu    1.846
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6291
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            22086
_diffrn_reflns_av_unetI/netI     0.0234
_diffrn_reflns_av_R_equivalents  0.0162
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.706
_diffrn_reflns_theta_max         27.626
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             7707
_reflns_number_gt                6418
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'


_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)+(0.1303P)²+1.5991P] 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         7707
_refine_ls_number_parameters     424
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0702
_refine_ls_R_factor_gt           0.0593
_refine_ls_wR_factor_ref         0.1919
_refine_ls_wR_factor_gt          0.1798
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_restrained_S_all      1.097
_refine_ls_shift/su_max          0.000
_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 0.19961(3) 0.62664(3) 0.29890(3) 0.03073(14) Uani 1 1 d . . . . .
Br2 Br 0.42851(5) 0.88137(5) 0.54211(5) 0.05809(19) Uani 1 1 d . . . . .
N1 N 0.2429(3) 0.6961(3) 0.1838(3) 0.0349(7) Uani 1 1 d . . . . .
N2 N 0.3798(3) 0.6404(3) 0.3272(3) 0.0352(8) Uani 1 1 d . . . . .
N5 N 0.1701(3) 0.5514(3) 0.4117(3) 0.0332(7) Uani 1 1 d . . . . .
N4 N 0.0223(3) 0.6134(4) 0.2486(3) 0.0365(8) Uani 1 1 d . . . . .
N3 N 0.1999(3) 0.8104(3) 0.3950(3) 0.0367(8) Uani 1 1 d . . . . .
N6 N 0.1654(3) 0.4436(3) 0.2043(3) 0.0361(8) Uani 1 1 d . . . . .
C4 C -0.0033(4) 0.7231(5) 0.2824(4) 0.0406(10) Uani 1 1 d . . . . .
C15 C 0.4337(4) 0.6780(4) 0.2591(4) 0.0386(9) Uani 1 1 d . . . . .
C24 C 0.1336(4) 0.3656(4) 0.2549(4) 0.0383(9) Uani 1 1 d . . . . .
C28 C 0.1566(5) 0.5567(6) 0.5905(4) 0.0489(12) Uani 1 1 d . . . . .
H28 H 0.1653 0.6029 0.6650 0.059 Uiso 1 1 calc R U . . .
C20 C 0.1674(5) 0.3964(5) 0.0977(4) 0.0491(12) Uani 1 1 d . . . . .
H20 H 0.1881 0.4497 0.0629 0.059 Uiso 1 1 calc R U . . .
C5 C 0.0913(4) 0.8294(5) 0.3582(4) 0.0413(10) Uani 1 1 d . . . . .
C25 C 0.1360(4) 0.4279(4) 0.3726(4) 0.0375(9) Uani 1 1 d . . . . .
C14 C 0.3590(4) 0.7176(4) 0.1839(4) 0.0401(10) Uani 1 1 d . . . . .
C9 C 0.2866(4) 0.9073(4) 0.4755(4) 0.0433(10) Uani 1 1 d . . . . .
C1 C -0.0800(4) 0.5240(5) 0.1786(4) 0.0493(12) Uani 1 1 d . . . . .
H1 H -0.0873 0.4409 0.1439 0.059 Uiso 1 1 calc R U . . .
C11 C 0.2092(6) 0.7835(6) 0.0483(5) 0.0602(15) Uani 1 1 d . . . . .
H11 H 0.1557 0.8039 0.0014 0.072 Uiso 1 1 calc R U . . .
C27 C 0.1208(4) 0.4304(5) 0.5494(5) 0.0488(12) Uani 1 1 d . . . . .
H27 H 0.1043 0.3895 0.5955 0.059 Uiso 1 1 calc R U . . .
C3 C -0.1265(5) 0.7016(6) 0.2304(5) 0.0529(13) Uani 1 1 d . . . . .
H3 H -0.1674 0.7598 0.2378 0.063 Uiso 1 1 calc R U . . .
C17 C 0.6124(5) 0.6362(6) 0.3327(5) 0.0571(14) Uani 1 1 d . . . . .
H17 H 0.6901 0.6340 0.3341 0.069 Uiso 1 1 calc R U . . .
C29 C 0.1796(4) 0.6145(5) 0.5198(4) 0.0411(10) Uani 1 1 d . . . . .
H29 H 0.2026 0.7002 0.5478 0.049 Uiso 1 1 calc R U . . .
C26 C 0.1096(5) 0.3653(5) 0.4391(5) 0.0467(11) Uani 1 1 d . . . . .
H26 H 0.0845 0.2795 0.4094 0.056 Uiso 1 1 calc R U . . .
C23 C 0.1047(5) 0.2407(5) 0.1997(5) 0.0541(13) Uani 1 1 d . . . . .
H23 H 0.0830 0.1885 0.2352 0.065 Uiso 1 1 calc R U . . .
C10 C 0.1684(5) 0.7281(5) 0.1166(4) 0.0467(11) Uani 1 1 d . . . . .
H10 H 0.0882 0.7133 0.1153 0.056 Uiso 1 1 calc R U . . .
C2 C -0.1733(5) 0.5757(6) 0.1663(5) 0.0566(14) Uani 1 1 d . . . . .
H2 H -0.2527 0.5333 0.1227 0.068 Uiso 1 1 calc R U . . .
C16 C 0.5502(5) 0.6762(5) 0.2595(5) 0.0524(12) Uani 1 1 d . . . . .
H16 H 0.5854 0.7015 0.2112 0.063 Uiso 1 1 calc R U . . .
C18 C 0.5589(5) 0.6000(6) 0.4028(6) 0.0580(14) Uani 1 1 d . . . . .
H18 H 0.5997 0.5736 0.4532 0.070 Uiso 1 1 calc R U . . .
C6 C 0.0808(6) 0.9477(6) 0.3974(5) 0.0594(15) Uani 1 1 d . . . . .
H6 H 0.0088 0.9608 0.3699 0.071 Uiso 1 1 calc R U . . .
C19 C 0.4443(5) 0.6032(5) 0.3977(5) 0.0478(11) Uani 1 1 d . . . . .
H19 H 0.4087 0.5781 0.4458 0.057 Uiso 1 1 calc R U . . .
C21 C 0.1397(6) 0.2716(5) 0.0387(5) 0.0590(14) Uani 1 1 d . . . . .
H21 H 0.1421 0.2410 -0.0348 0.071 Uiso 1 1 calc R U . . .
C8 C 0.2791(6) 1.0241(6) 0.5165(6) 0.0664(16) Uani 1 1 d . . . . .
H8 H 0.3436 1.0887 0.5713 0.080 Uiso 1 1 calc R U . . .
C12 C 0.3266(6) 0.8078(7) 0.0497(6) 0.0720(19) Uani 1 1 d . . . . .
H12 H 0.3541 0.8450 0.0045 0.086 Uiso 1 1 calc R U . . .
C22 C 0.1082(6) 0.1922(5) 0.0894(5) 0.0603(15) Uani 1 1 d . . . . .
H22 H 0.0896 0.1075 0.0508 0.072 Uiso 1 1 calc R U . . .
C7 C 0.1740(7) 1.0436(6) 0.4749(7) 0.0713(18) Uani 1 1 d . . . . .
H7 H 0.1668 1.1226 0.4998 0.086 Uiso 1 1 calc R U . . .
C13 C 0.4033(5) 0.7760(6) 0.1194(6) 0.0631(16) Uani 1 1 d . . . . .
H13 H 0.4843 0.7934 0.1235 0.076 Uiso 1 1 calc R U . . .
P1 P 0.77245(16) 0.03389(15) 0.18785(14) 0.0592(4) Uani 1 1 d . . . . .
F2 F 0.8233(6) 0.1652(5) 0.1871(6) 0.127(2) Uani 1 1 d . . . . .
F3 F 0.8920(7) -0.0019(7) 0.1797(9) 0.168(3) Uani 1 1 d . . . . .
F1 F 0.7247(6) -0.0917(7) 0.1917(10) 0.189(4) Uani 1 1 d . . . . .
F5 F 0.8524(10) 0.0962(10) 0.3136(8) 0.208(5) Uani 1 1 d . . . . .
F4 F 0.6691(9) 0.0678(11) 0.2097(17) 0.302(9) Uani 1 1 d . . . . .
F6 F 0.7316(19) -0.0056(10) 0.0692(7) 0.343(11) Uani 1 1 d . . . . .
Cl1 Cl 0.3241(6) 0.1084(9) 0.2768(5) 0.166(3) Uani 0.5 1 d D . P . .
Cl2 Cl 0.4544(11) 0.2885(7) 0.2566(11) 0.341(11) Uani 0.5 1 d D . P . .
C0AA C 0.4110(17) 0.1273(10) 0.1851(13) 0.124(7) Uani 0.5 1 d D U P . .
H0A1 H 0.4775 0.0934 0.1909 0.149 Uiso 0.5 1 calc R U P . .
H0A2 H 0.3630 0.0980 0.1076 0.149 Uiso 0.5 1 calc R 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
Ru1 N4 2.038(4) . ?
Ru1 N5 2.044(3) . ?
Ru1 N6 2.045(4) . ?
Ru1 N2 2.065(4) . ?
Ru1 N1 2.072(3) . ?
Ru1 N3 2.158(4) . ?
Br2 C9 1.885(5) . ?
N1 C10 1.339(6) . ?
N1 C14 1.353(6) . ?
N2 C19 1.345(6) . ?
N2 C15 1.350(6) . ?
N5 C25 1.340(6) . ?
N5 C29 1.348(6) . ?
N4 C1 1.349(6) . ?
N4 C4 1.373(6) . ?
N3 C9 1.333(6) . ?
N3 C5 1.384(6) . ?
N6 C20 1.344(6) . ?
N6 C24 1.362(6) . ?
C4 C5 1.409(7) . ?
C4 C3 1.417(7) . ?
C15 C16 1.393(7) . ?
C15 C14 1.470(7) . ?
C24 C23 1.367(7) . ?
C24 C25 1.480(7) . ?
C28 C27 1.371(8) . ?
C28 C29 1.379(7) . ?
C20 C21 1.374(8) . ?
C5 C6 1.392(7) . ?
C25 C26 1.382(7) . ?
C14 C13 1.392(7) . ?
C9 C8 1.363(8) . ?
C1 C2 1.397(8) . ?
C11 C12 1.363(9) . ?
C11 C10 1.396(8) . ?
C27 C26 1.373(8) . ?
C3 C2 1.388(9) . ?
C17 C18 1.363(8) . ?
C17 C16 1.379(8) . ?
C23 C22 1.395(8) . ?
C18 C19 1.364(7) . ?
C6 C7 1.349(9) . ?
C21 C22 1.376(9) . ?
C8 C7 1.365(10) . ?
C12 C13 1.374(9) . ?
P1 F6 1.424(8) . ?
P1 F4 1.434(7) . ?
P1 F1 1.523(5) . ?
P1 F5 1.570(9) . ?
P1 F2 1.576(5) . ?
P1 F3 1.591(7) . ?
Cl1 C0AA 1.789(10) . ?
Cl2 C0AA 1.758(9) . ?

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
N4 Ru1 N5 90.88(14) . . ?
N4 Ru1 N6 91.69(15) . . ?
N5 Ru1 N6 79.15(15) . . ?
N4 Ru1 N2 171.58(14) . . ?
N5 Ru1 N2 96.89(14) . . ?
N6 Ru1 N2 86.61(15) . . ?
N4 Ru1 N1 93.88(14) . . ?
N5 Ru1 N1 174.60(13) . . ?
N6 Ru1 N1 98.15(14) . . ?
N2 Ru1 N1 78.21(14) . . ?
N4 Ru1 N3 78.05(15) . . ?
N5 Ru1 N3 97.51(14) . . ?
N6 Ru1 N3 169.21(14) . . ?
N2 Ru1 N3 104.03(15) . . ?
N1 Ru1 N3 85.98(14) . . ?
C10 N1 C14 118.7(4) . . ?
C10 N1 Ru1 125.5(3) . . ?
C14 N1 Ru1 115.6(3) . . ?
C19 N2 C15 117.0(4) . . ?
C19 N2 Ru1 126.5(3) . . ?
C15 N2 Ru1 116.1(3) . . ?
C25 N5 C29 118.0(4) . . ?
C25 N5 Ru1 116.1(3) . . ?
C29 N5 Ru1 125.9(3) . . ?
C1 N4 C4 107.9(4) . . ?
C1 N4 Ru1 136.3(4) . . ?
C4 N4 Ru1 115.4(3) . . ?
C9 N3 C5 116.6(4) . . ?
C9 N3 Ru1 131.5(3) . . ?
C5 N3 Ru1 111.7(3) . . ?
C20 N6 C24 119.2(4) . . ?
C20 N6 Ru1 125.4(3) . . ?
C24 N6 Ru1 115.3(3) . . ?
N4 C4 C5 117.5(4) . . ?
N4 C4 C3 109.1(5) . . ?
C5 C4 C3 133.5(5) . . ?
N2 C15 C16 121.9(5) . . ?
N2 C15 C14 114.7(4) . . ?
C16 C15 C14 123.4(4) . . ?
N6 C24 C23 121.2(5) . . ?
N6 C24 C25 114.5(4) . . ?
C23 C24 C25 124.3(4) . . ?
C27 C28 C29 119.1(5) . . ?
N6 C20 C21 121.8(5) . . ?
N3 C5 C6 119.9(5) . . ?
N3 C5 C4 115.7(4) . . ?
C6 C5 C4 124.4(5) . . ?
N5 C25 C26 121.9(4) . . ?
N5 C25 C24 114.7(4) . . ?
C26 C25 C24 123.3(4) . . ?
N1 C14 C13 121.7(5) . . ?
N1 C14 C15 114.9(4) . . ?
C13 C14 C15 123.4(5) . . ?
N3 C9 C8 124.8(5) . . ?
N3 C9 Br2 118.2(3) . . ?
C8 C9 Br2 117.0(4) . . ?
N4 C1 C2 109.4(5) . . ?
C12 C11 C10 120.7(6) . . ?
C28 C27 C26 118.8(4) . . ?
C2 C3 C4 105.7(5) . . ?
C18 C17 C16 119.4(5) . . ?
N5 C29 C28 122.5(5) . . ?
C27 C26 C25 119.7(5) . . ?
C24 C23 C22 119.4(5) . . ?
N1 C10 C11 121.0(5) . . ?
C3 C2 C1 107.9(5) . . ?
C17 C16 C15 118.9(5) . . ?
C19 C18 C17 118.8(5) . . ?
C7 C6 C5 120.6(6) . . ?
N2 C19 C18 124.0(5) . . ?
C20 C21 C22 119.4(5) . . ?
C7 C8 C9 118.1(6) . . ?
C11 C12 C13 118.3(5) . . ?
C21 C22 C23 119.0(5) . . ?
C6 C7 C8 119.8(6) . . ?
C12 C13 C14 119.6(5) . . ?
F6 P1 F4 96.7(11) . . ?
F6 P1 F1 97.0(7) . . ?
F4 P1 F1 91.8(5) . . ?
F6 P1 F5 163.2(10) . . ?
F4 P1 F5 95.3(10) . . ?
F1 P1 F5 94.3(6) . . ?
F6 P1 F2 84.4(6) . . ?
F4 P1 F2 88.1(5) . . ?
F1 P1 F2 178.6(5) . . ?
F5 P1 F2 84.3(4) . . ?
F6 P1 F3 90.4(10) . . ?
F4 P1 F3 172.7(9) . . ?
F1 P1 F3 85.8(4) . . ?
F5 P1 F3 78.0(6) . . ?
F2 P1 F3 94.1(4) . . ?
Cl2 C0AA Cl1 90.3(10) . . ?

_refine_diff_density_max         2.318
_refine_diff_density_min         -0.738
_refine_diff_density_rms         0.167

_shelxl_version_number           2014-3

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1947687'
_audit_update_record             
;
2019-08-17 deposited with the CCDC.	2019-11-05 downloaded from the CCDC.
;
_audit_creation_date             2019-04-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C29 H23 Br N6 Ru, C F3 O3 S, C F3 O3 S0.59'
_chemical_formula_sum            'C31 H23 Br F6 N6 O6 Ru S1.76'
_chemical_formula_weight         926.88
_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 0.0033 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'
Br Br -0.2901 2.4595 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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'

_cell_length_a                   19.5132(6)
_cell_length_b                   10.8824(3)
_cell_length_c                   18.0933(5)
_cell_angle_alpha                90
_cell_angle_beta                 116.331(2)
_cell_angle_gamma                90
_cell_volume                     3443.49(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9907
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      23.12
_cell_measurement_theta_min      2.20
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.808
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6282
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0565 before and 0.0403 after correction.
The Ratio of minimum to maximum transmission is 0.8428.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.788
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1840
_exptl_crystal_size_max          0.211
_exptl_crystal_size_mid          0.167
_exptl_crystal_size_min          0.112
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0420
_diffrn_reflns_av_unetI/netI     0.0338
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            52177
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.435
_diffrn_reflns_theta_min         2.204
_diffrn_ambient_temperature      296.15
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker SMART CCD 1K area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART CCD 1K area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4807
_reflns_number_total             7067
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.27A (Bruker, 2012)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT v8.27A (Bruker, 2012)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         1.131
_refine_diff_density_min         -1.625
_refine_diff_density_rms         0.112
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     534
_refine_ls_number_reflns         7067
_refine_ls_number_restraints     35
_refine_ls_R_factor_all          0.1042
_refine_ls_R_factor_gt           0.0679
_refine_ls_restrained_S_all      1.030
_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)+(0.0926P)²+9.2623P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1663
_refine_ls_wR_factor_ref         0.1914
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Rigid bond restraints
 S1A, O1
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 S2, O6
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C30, F5A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C30, F4
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C30, S2
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
3. Uiso/Uaniso restraints and constraints
F3 \\sim F3A: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
F2 \\sim F2A: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
F1 \\sim F1A: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
F4 \\sim F4A: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
F5 \\sim F5A: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
F6 \\sim F6A: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
4. Others
 Sof(F3A)=Sof(F2A)=Sof(F1A)=Sof(F4A)=Sof(F5A)=Sof(F6A)=1-FVAR(1)
 Sof(F1)=Sof(F2)=Sof(F3)=Sof(F4)=Sof(F5)=Sof(F6)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B)
5.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C6(H6), C7(H7), C8(H8), C10(H10), C11(H11), C12(H12),
 C13(H13), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22),
  C23(H23), C26(H26), C27(H27), C28(H28), C29(H29)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Ru1 Ru 0.23539(3) 0.74027(4) 0.37157(3) 0.04674(18) Uani 1 1 d . . . . .
C1 C 0.0874(4) 0.5625(7) 0.2846(4) 0.0689(19) Uani 1 1 d . . . . .
H1A H 0.1027 0.5307 0.2440 0.083 Uiso 1 1 calc R . . . .
H1B H 0.0481 0.6243 0.2591 0.083 Uiso 1 1 calc R . . . .
C2 C 0.0614(5) 0.4617(8) 0.3228(5) 0.084(2) Uani 1 1 d . . . . .
H2 H 0.0217 0.4076 0.2934 0.101 Uiso 1 1 calc R . . . .
C3 C 0.1030(5) 0.4599(7) 0.4050(5) 0.078(2) Uani 1 1 d . . . . .
H3 H 0.0959 0.4085 0.4421 0.093 Uiso 1 1 calc R . . . .
C4 C 0.1611(4) 0.5537(6) 0.4245(4) 0.0605(16) Uani 1 1 d . . . . .
C5 C 0.2215(4) 0.5907(5) 0.5020(4) 0.0548(15) Uani 1 1 d . . . . .
C6 C 0.2314(5) 0.5364(7) 0.5747(5) 0.076(2) Uani 1 1 d . . . . .
H6 H 0.1987 0.4743 0.5749 0.091 Uiso 1 1 calc R . . . .
C7 C 0.2911(5) 0.5763(8) 0.6481(5) 0.084(2) Uani 1 1 d . . . . .
H7 H 0.2996 0.5408 0.6982 0.101 Uiso 1 1 calc R . . . .
C8 C 0.3367(5) 0.6677(7) 0.6450(4) 0.0723(19) Uani 1 1 d . . . . .
H8 H 0.3765 0.6970 0.6932 0.087 Uiso 1 1 calc R . . . .
C9 C 0.3237(4) 0.7163(7) 0.5709(4) 0.0650(17) Uani 1 1 d . . . . .
C10 C 0.1158(4) 0.8933(6) 0.3959(4) 0.0580(16) Uani 1 1 d . . . . .
H10 H 0.0880 0.8207 0.3853 0.070 Uiso 1 1 calc R . . . .
C11 C 0.0870(5) 0.9957(7) 0.4156(5) 0.074(2) Uani 1 1 d . . . . .
H11 H 0.0403 0.9930 0.4178 0.089 Uiso 1 1 calc R . . . .
C12 C 0.1280(5) 1.1017(8) 0.4318(6) 0.091(3) Uani 1 1 d . . . . .
H12 H 0.1105 1.1715 0.4478 0.109 Uiso 1 1 calc R . . . .
C13 C 0.1956(5) 1.1061(7) 0.4247(6) 0.086(2) Uani 1 1 d . . . . .
H13 H 0.2231 1.1789 0.4338 0.104 Uiso 1 1 calc R . . . .
C14 C 0.2212(4) 0.9993(6) 0.4038(4) 0.0592(16) Uani 1 1 d . . . . .
C15 C 0.2924(4) 0.9929(6) 0.3943(4) 0.0560(15) Uani 1 1 d . . . . .
C16 C 0.3372(5) 1.0923(7) 0.3987(6) 0.081(2) Uani 1 1 d . . . . .
H16 H 0.3226 1.1707 0.4066 0.097 Uiso 1 1 calc R . . . .
C17 C 0.4042(4) 1.0760(8) 0.3915(6) 0.085(2) Uani 1 1 d . . . . .
H17 H 0.4354 1.1427 0.3954 0.102 Uiso 1 1 calc R . . . .
C18 C 0.4237(4) 0.9611(7) 0.3787(5) 0.074(2) Uani 1 1 d . . . . .
H18 H 0.4682 0.9482 0.3729 0.089 Uiso 1 1 calc R . . . .
C19 C 0.3773(4) 0.8643(6) 0.3745(4) 0.0585(16) Uani 1 1 d . . . . .
H19 H 0.3915 0.7859 0.3660 0.070 Uiso 1 1 calc R . . . .
C20 C 0.3516(4) 0.5350(6) 0.3999(5) 0.0712(19) Uani 1 1 d . . . . .
H20 H 0.3649 0.5429 0.4558 0.085 Uiso 1 1 calc R . . . .
C21 C 0.3904(5) 0.4535(7) 0.3751(7) 0.094(3) Uani 1 1 d . . . . .
H21 H 0.4294 0.4057 0.4136 0.112 Uiso 1 1 calc R . . . .
C22 C 0.3710(6) 0.4428(8) 0.2921(7) 0.100(3) Uani 1 1 d . . . . .
H22 H 0.3985 0.3900 0.2748 0.120 Uiso 1 1 calc R . . . .
C23 C 0.3123(5) 0.5087(8) 0.2358(6) 0.086(2) Uani 1 1 d . . . . .
H23 H 0.2979 0.4992 0.1798 0.103 Uiso 1 1 calc R . . . .
C24 C 0.2741(4) 0.5901(6) 0.2627(4) 0.0617(16) Uani 1 1 d . . . . .
C25 C 0.2102(4) 0.6682(6) 0.2076(4) 0.0603(16) Uani 1 1 d . . . . .
C26 C 0.1717(5) 0.6546(8) 0.1236(5) 0.081(2) Uani 1 1 d . . . . .
H26 H 0.1857 0.5928 0.0975 0.098 Uiso 1 1 calc R . . . .
C27 C 0.1132(6) 0.7311(9) 0.0787(5) 0.092(3) Uani 1 1 d . . . . .
H27 H 0.0861 0.7207 0.0220 0.110 Uiso 1 1 calc R . . . .
C28 C 0.0943(4) 0.8230(9) 0.1168(4) 0.086(2) Uani 1 1 d . . . . .
H28 H 0.0559 0.8783 0.0861 0.103 Uiso 1 1 calc R . . . .
C29 C 0.1318(4) 0.8337(6) 0.1999(4) 0.0602(16) Uani 1 1 d . . . . .
H29 H 0.1180 0.8963 0.2257 0.072 Uiso 1 1 calc R . . . .
C30 C 0.1761(7) 0.2347(17) 0.1985(8) 0.143(5) Uani 1 1 d . U . . .
C31 C 0.4033(6) 0.2730(8) 0.5830(6) 0.0504(19) Uani 1 1 d . . . . .
N1 N 0.1824(3) 0.8927(5) 0.3913(3) 0.0498(11) Uani 1 1 d . . . . .
N2 N 0.3120(3) 0.8775(4) 0.3821(3) 0.0501(11) Uani 1 1 d . . . . .
N3 N 0.2680(3) 0.6815(5) 0.4984(3) 0.0565(13) Uani 1 1 d . . . . .
N4 N 0.1543(3) 0.6120(5) 0.3587(3) 0.0568(13) Uani 1 1 d . . . . .
N5 N 0.2939(3) 0.6048(5) 0.3446(3) 0.0560(12) Uani 1 1 d . . . . .
N6 N 0.1888(3) 0.7556(5) 0.2465(3) 0.0526(12) Uani 1 1 d . . . . .
Br2 Br 0.38802(7) 0.84568(13) 0.57340(5) 0.1375(6) Uani 1 1 d . . . . .
F1 F 0.3277(5) 0.3283(9) 0.5330(6) 0.139(4) Uani 0.721(8) 1 d . U P A 1
F2 F 0.4612(5) 0.2888(8) 0.5473(5) 0.113(3) Uani 0.721(8) 1 d . U P A 1
F3 F 0.3956(7) 0.1532(7) 0.6163(7) 0.155(4) Uani 0.721(8) 1 d . U P A 1
F4 F 0.2255(7) 0.2511(19) 0.1706(12) 0.214(9) Uani 0.721(8) 1 d . U P A .
F5 F 0.1897(10) 0.3035(15) 0.2646(8) 0.134(6) Uani 0.721(8) 1 d . U P A 1
F6 F 0.1535(19) 0.1028(16) 0.2166(13) 0.338(15) Uani 0.721(8) 1 d . U P A 1
O1 O 0.5117(7) 0.3058(13) 0.7049(7) 0.249(7) Uani 1 1 d . U . . .
O2 O 0.3873(8) 0.3310(11) 0.6994(7) 0.196(5) Uani 1 1 d . . . . .
O3 O 0.4412(6) 0.4749(8) 0.6251(10) 0.212(6) Uani 1 1 d . . . . .
O4 O 0.0757(5) 0.1622(9) 0.0613(5) 0.148(3) Uani 1 1 d . . . . .
O5 O 0.0382(7) 0.2198(12) 0.1656(9) 0.210(6) Uani 1 1 d . . . . .
O6 O 0.0847(10) 0.3854(12) 0.1117(7) 0.271(7) Uani 1 1 d . U . . .
S2 S 0.08241(16) 0.2329(4) 0.1263(2) 0.1447(15) Uani 1 1 d . U . . .
F3A F 0.3748(18) 0.2701(16) 0.6083(18) 0.104(8) Uani 0.279(8) 1 d . U P A 2
F2A F 0.4552(13) 0.3420(13) 0.6094(10) 0.062(5) Uani 0.279(8) 1 d . U P A 2
F1A F 0.4093(13) 0.343(3) 0.5669(11) 0.078(6) Uani 0.279(8) 1 d . U P A .
F4A F 0.184(3) 0.327(5) 0.240(4) 0.23(2) Uani 0.279(8) 1 d . U P A 2
F5A F 0.189(3) 0.308(5) 0.135(4) 0.29(2) Uani 0.279(8) 1 d . U P A 2
F6A F 0.2032(12) 0.123(2) 0.2223(13) 0.104(10) Uani 0.279(8) 1 d . U P A 2
S1A S 0.4437(9) 0.338(3) 0.6544(18) 0.43(2) Uani 0.59(3) 1 d . U . A 2


_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 N1 2.068(5) . ?
Ru1 N2 2.061(5) . ?
Ru1 N3 2.187(5) . ?
Ru1 N4 2.044(5) . ?
Ru1 N5 2.052(5) . ?
Ru1 N6 2.037(5) . ?
C1 C2 1.500(10) . ?
C1 N4 1.497(8) . ?
C2 C3 1.341(11) . ?
C3 C4 1.449(9) . ?
C4 C5 1.432(9) . ?
C4 N4 1.303(8) . ?
C5 C6 1.376(9) . ?
C5 N3 1.363(8) . ?
C6 C7 1.392(11) . ?
C7 C8 1.352(11) . ?
C8 C9 1.357(9) . ?
C9 N3 1.334(8) . ?
C9 Br2 1.873(7) . ?
C10 C11 1.364(10) . ?
C10 N1 1.338(8) . ?
C11 C12 1.359(11) . ?
C12 C13 1.380(11) . ?
C13 C14 1.383(10) . ?
C14 C15 1.475(9) . ?
C14 N1 1.348(8) . ?
C15 C16 1.371(9) . ?
C15 N2 1.360(8) . ?
C16 C17 1.381(10) . ?
C17 C18 1.357(11) . ?
C18 C19 1.369(9) . ?
C19 N2 1.349(8) . ?
C20 C21 1.364(11) . ?
C20 N5 1.359(9) . ?
C21 C22 1.381(13) . ?
C22 C23 1.353(13) . ?
C23 C24 1.377(10) . ?
C24 C25 1.472(10) . ?
C24 N5 1.365(8) . ?
C25 C26 1.373(9) . ?
C25 N6 1.355(8) . ?
C26 C27 1.354(12) . ?
C27 C28 1.355(12) . ?
C28 C29 1.353(9) . ?
C29 N6 1.356(8) . ?
C30 F4 1.29(2) . ?
C30 F5 1.33(2) . ?
C30 F6 1.58(3) . ?
C30 S2 1.711(13) . ?
C30 F4A 1.21(5) . ?
C30 F5A 1.50(5) . ?
C30 F6A 1.32(3) . ?
C31 F1 1.474(13) . ?
C31 F2 1.539(14) . ?
C31 F3 1.471(13) . ?
C31 F3A 0.86(2) . ?
C31 F2A 1.18(2) . ?
C31 F1A 0.84(2) . ?
C31 S1A 1.38(4) . ?
F1 F1A 1.44(3) . ?
F2 F1A 1.349(19) . ?
F4 F5A 0.95(7) . ?
F6 S2 2.142(18) . ?
O1 F2A 1.63(2) . ?
O1 S1A 1.283(15) . ?
O2 F3A 1.69(3) . ?
O2 S1A 1.64(3) . ?
O3 F2A 1.522(17) . ?
O3 F1A 1.72(3) . ?
O3 S1A 1.57(2) . ?
O4 S2 1.362(8) . ?
O5 S2 1.348(10) . ?
O6 S2 1.684(14) . ?
S2 F5A 2.17(3) . ?
F3A F2A 1.75(4) . ?
F3A F1A 1.45(3) . ?
F3A S1A 1.44(3) . ?
F2A F1A 0.89(2) . ?
F2A S1A 0.94(3) . ?
F1A S1A 1.42(3) . ?

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
N1 Ru1 N3 89.34(18) . . ?
N2 Ru1 N1 78.50(19) . . ?
N2 Ru1 N3 104.7(2) . . ?
N4 Ru1 N1 98.4(2) . . ?
N4 Ru1 N2 176.5(2) . . ?
N4 Ru1 N3 76.7(2) . . ?
N4 Ru1 N5 88.1(2) . . ?
N5 Ru1 N1 172.35(19) . . ?
N5 Ru1 N2 94.9(2) . . ?
N5 Ru1 N3 96.1(2) . . ?
N6 Ru1 N1 96.60(19) . . ?
N6 Ru1 N2 89.51(19) . . ?
N6 Ru1 N3 165.5(2) . . ?
N6 Ru1 N4 89.3(2) . . ?
N6 Ru1 N5 79.4(2) . . ?
N4 C1 C2 100.9(6) . . ?
C3 C2 C1 111.1(7) . . ?
C2 C3 C4 106.5(7) . . ?
C5 C4 C3 130.7(6) . . ?
N4 C4 C3 111.7(7) . . ?
N4 C4 C5 117.6(6) . . ?
C6 C5 C4 121.4(6) . . ?
N3 C5 C4 115.7(5) . . ?
N3 C5 C6 122.9(6) . . ?
C5 C6 C7 118.8(7) . . ?
C8 C7 C6 118.5(7) . . ?
C7 C8 C9 119.3(7) . . ?
C8 C9 Br2 116.1(6) . . ?
N3 C9 C8 125.0(7) . . ?
N3 C9 Br2 118.9(5) . . ?
N1 C10 C11 123.0(6) . . ?
C12 C11 C10 118.6(7) . . ?
C11 C12 C13 120.3(7) . . ?
C12 C13 C14 118.2(7) . . ?
C13 C14 C15 123.0(6) . . ?
N1 C14 C13 121.6(6) . . ?
N1 C14 C15 115.4(5) . . ?
C16 C15 C14 124.5(6) . . ?
N2 C15 C14 114.2(5) . . ?
N2 C15 C16 121.3(6) . . ?
C15 C16 C17 120.0(7) . . ?
C18 C17 C16 118.9(7) . . ?
C17 C18 C19 119.3(7) . . ?
N2 C19 C18 123.0(6) . . ?
N5 C20 C21 121.4(8) . . ?
C20 C21 C22 119.2(8) . . ?
C23 C22 C21 120.3(8) . . ?
C22 C23 C24 119.1(8) . . ?
C23 C24 C25 124.1(7) . . ?
N5 C24 C23 121.4(7) . . ?
N5 C24 C25 114.5(6) . . ?
C26 C25 C24 124.8(7) . . ?
N6 C25 C24 114.7(5) . . ?
N6 C25 C26 120.5(7) . . ?
C27 C26 C25 119.9(8) . . ?
C26 C27 C28 119.7(7) . . ?
C29 C28 C27 119.6(8) . . ?
C28 C29 N6 121.8(7) . . ?
F4 C30 F5 112.9(16) . . ?
F4 C30 F6 122.3(19) . . ?
F4 C30 S2 115.8(13) . . ?
F4 C30 F5A 39(3) . . ?
F4 C30 F6A 89.6(19) . . ?
F5 C30 F6 106.7(16) . . ?
F5 C30 S2 114.3(12) . . ?
F6 C30 S2 81.2(12) . . ?
F4A C30 F4 102(3) . . ?
F4A C30 S2 106(3) . . ?
F4A C30 F5A 91(4) . . ?
F4A C30 F6A 130(4) . . ?
F5A C30 S2 85(2) . . ?
F6A C30 S2 112.1(14) . . ?
F6A C30 F5A 124(3) . . ?
F1 C31 F2 114.7(10) . . ?
F3 C31 F1 110.9(10) . . ?
F3 C31 F2 119.9(8) . . ?
F3A C31 F2A 117(2) . . ?
F3A C31 S1A 76(2) . . ?
F2A C31 S1A 42.1(12) . . ?
F1A C31 F1 70.9(19) . . ?
F1A C31 F2 61.0(15) . . ?
F1A C31 F3 176(2) . . ?
F1A C31 F3A 116(2) . . ?
F1A C31 F2A 48.5(14) . . ?
F1A C31 S1A 75.3(19) . . ?
C10 N1 Ru1 126.0(4) . . ?
C10 N1 C14 118.3(6) . . ?
C14 N1 Ru1 115.6(4) . . ?
C15 N2 Ru1 116.1(4) . . ?
C19 N2 Ru1 126.4(4) . . ?
C19 N2 C15 117.5(5) . . ?
C5 N3 Ru1 111.8(4) . . ?
C9 N3 Ru1 132.8(5) . . ?
C9 N3 C5 115.4(5) . . ?
C1 N4 Ru1 132.2(4) . . ?
C4 N4 Ru1 118.0(5) . . ?
C4 N4 C1 109.7(5) . . ?
C20 N5 Ru1 126.4(5) . . ?
C20 N5 C24 118.5(6) . . ?
C24 N5 Ru1 115.0(4) . . ?
C25 N6 Ru1 115.5(4) . . ?
C25 N6 C29 118.3(5) . . ?
C29 N6 Ru1 125.5(4) . . ?
F1A F1 C31 33.6(9) . . ?
F1A F2 C31 33.1(11) . . ?
F5A F4 C30 83(2) . . ?
C30 F6 S2 52.1(7) . . ?
S1A O1 F2A 35.0(16) . . ?
S1A O2 F3A 51.1(13) . . ?
F2A O3 F1A 30.9(9) . . ?
F2A O3 S1A 35.2(12) . . ?
S1A O3 F1A 50.8(13) . . ?
C30 S2 F6 46.7(10) . . ?
C30 S2 F5A 43.6(19) . . ?
O4 S2 C30 109.1(6) . . ?
O4 S2 F6 93.8(7) . . ?
O4 S2 O6 114.8(7) . . ?
O4 S2 F5A 89.9(16) . . ?
O5 S2 C30 108.4(9) . . ?
O5 S2 F6 82.9(11) . . ?
O5 S2 O4 123.8(7) . . ?
O5 S2 O6 104.8(8) . . ?
O5 S2 F5A 144.8(16) . . ?
O6 S2 C30 90.8(9) . . ?
O6 S2 F6 135.9(8) . . ?
O6 S2 F5A 63.3(18) . . ?
C31 F3A O2 131(3) . . ?
C31 F3A F2A 37.2(14) . . ?
C31 F3A F1A 31.6(13) . . ?
C31 F3A S1A 68(2) . . ?
O2 F3A F2A 94.2(14) . . ?
F1A F3A O2 113.0(17) . . ?
F1A F3A F2A 30.4(9) . . ?
S1A F3A O2 62.5(18) . . ?
S1A F3A F2A 32.4(15) . . ?
S1A F3A F1A 59.1(17) . . ?
C31 F2A O1 109.3(14) . . ?
C31 F2A O3 119.2(17) . . ?
C31 F2A F3A 26.3(10) . . ?
O1 F2A F3A 94.9(14) . . ?
O3 F2A O1 97.2(11) . . ?
O3 F2A F3A 101.1(14) . . ?
F1A F2A C31 45.4(19) . . ?
F1A F2A O1 150(3) . . ?
F1A F2A O3 87(2) . . ?
F1A F2A F3A 56(2) . . ?
F1A F2A S1A 102(3) . . ?
S1A F2A C31 80(3) . . ?
S1A F2A O1 51.7(14) . . ?
S1A F2A O3 75(2) . . ?
S1A F2A F3A 55(2) . . ?
C31 F1A F1 75(2) . . ?
C31 F1A F2 86(2) . . ?
C31 F1A O3 128(2) . . ?
C31 F1A F3A 32.5(15) . . ?
C31 F1A F2A 86(2) . . ?
C31 F1A S1A 69.7(19) . . ?
F1 F1A O3 112.7(12) . . ?
F2 F1A F1 131(2) . . ?
F2 F1A O3 114.5(19) . . ?
F3A F1A O3 105.5(15) . . ?
F2A F1A O3 62(2) . . ?
F2A F1A F3A 94(2) . . ?
F2A F1A S1A 40.2(17) . . ?
S1A F1A O3 59.0(16) . . ?
S1A F1A F3A 60.1(15) . . ?
C30 F5A S2 51.8(11) . . ?
F4 F5A C30 58(3) . . ?
F4 F5A S2 103(3) . . ?
C31 S1A O2 102.1(17) . . ?
C31 S1A O3 104.6(17) . . ?
C31 S1A F3A 35.7(13) . . ?
C31 S1A F1A 35.0(13) . . ?
O1 S1A C31 120(2) . . ?
O1 S1A O2 110(2) . . ?
O1 S1A O3 112(2) . . ?
O1 S1A F3A 133(3) . . ?
O1 S1A F1A 129(3) . . ?
O3 S1A O2 106.7(18) . . ?
F3A S1A O2 66.5(17) . . ?
F3A S1A O3 114.4(14) . . ?
F2A S1A C31 58(2) . . ?
F2A S1A O1 93(3) . . ?
F2A S1A O2 155(3) . . ?
F2A S1A O3 69.5(18) . . ?
F2A S1A F3A 92(3) . . ?
F2A S1A F1A 37.5(19) . . ?
F1A S1A O2 117.8(15) . . ?
F1A S1A O3 70.2(17) . . ?
F1A S1A F3A 60.8(19) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
